# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1418129'
_audit_update_record             
;
2016-06-18 deposited with the CCDC.
2016-06-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
2(C30 H44 N4 Se2), 3(Cl4 Fe), Cl
;
_chemical_formula_sum            'C60 H88 Cl13 Fe3 N8 Se4'
_chemical_formula_weight         1865.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'

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

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

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

_cell_length_a                   29.6082(4)
_cell_length_b                   14.9144(2)
_cell_length_c                   18.6317(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.9814(13)
_cell_angle_gamma                90
_cell_volume                     8222.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    23868
_cell_measurement_theta_min      3.0527
_cell_measurement_theta_max      35.0533

_exptl_crystal_description       'thick needle'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             3756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5873
_exptl_crystal_size_mid          0.3343
_exptl_crystal_size_min          0.1694
_exptl_absorpt_coefficient_mu    2.755
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.319
_exptl_absorpt_correction_T_max  0.656
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5081
_diffrn_reflns_number            121574
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.060
_diffrn_reflns_theta_max         35.132
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             34275
_reflns_number_gt                19995
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0212P)²+11.7389P] 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         34275
_refine_ls_number_parameters     857
_refine_ls_number_restraints     1215
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1052
_refine_ls_wR_factor_gt          0.0878
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.08956(2) 0.45105(2) 0.56084(2) 0.01834(6) Uani 1 1 d . U . . .
Se2 Se 0.16509(2) 0.41149(2) 0.52823(2) 0.01528(5) Uani 1 1 d . U . . .
Se3 Se 0.33382(2) 0.41550(2) 0.47004(2) 0.01522(5) Uani 1 1 d . U . . .
Se4 Se 0.40921(2) 0.45586(2) 0.43734(2) 0.01743(5) Uani 1 1 d . U . . .
Fe1 Fe 0.24798(2) 0.90801(3) 0.53032(2) 0.02700(9) Uani 1 1 d . U . . .
Fe2 Fe -0.06656(2) 0.56974(3) 0.64212(2) 0.02561(9) Uani 1 1 d . U . . .
Fe3 Fe 0.56678(2) 0.57346(3) 0.35948(2) 0.02466(9) Uani 1 1 d . U . . .
Cl10 Cl 0.24991(2) 0.33672(4) 0.49903(4) 0.01854(10) Uani 1 1 d . U . . .
Cl11 Cl 0.24706(3) 1.04390(5) 0.48768(5) 0.0418(2) Uani 1 1 d . U . . .
Cl12 Cl 0.23122(4) 0.91036(6) 0.64401(5) 0.0538(3) Uani 1 1 d . U . . .
Cl13 Cl 0.19654(3) 0.82742(6) 0.47226(5) 0.0510(2) Uani 1 1 d . U . . .
Cl14 Cl 0.31727(3) 0.85606(6) 0.52107(7) 0.0589(3) Uani 1 1 d . U . . .
Cl21 Cl -0.13311(2) 0.50207(5) 0.63261(4) 0.02651(15) Uani 1 1 d . U . . .
Cl22 Cl -0.06786(3) 0.69069(5) 0.57498(5) 0.03605(18) Uani 1 1 d . U . . .
Cl23 Cl -0.01405(3) 0.47846(6) 0.60637(5) 0.0433(2) Uani 1 1 d . U . . .
Cl24 Cl -0.05227(3) 0.60630(8) 0.75419(5) 0.0564(3) Uani 1 1 d . U . . .
Cl31 Cl 0.63338(2) 0.50565(5) 0.36725(4) 0.02735(15) Uani 1 1 d . U . . .
Cl32 Cl 0.56918(3) 0.69250(5) 0.42855(4) 0.03408(17) Uani 1 1 d . U . . .
Cl33 Cl 0.51417(3) 0.48206(6) 0.39411(5) 0.0429(2) Uani 1 1 d . U . . .
Cl34 Cl 0.55234(3) 0.61231(8) 0.24816(5) 0.0564(3) Uani 1 1 d . U . . .
N1A N 0.10792(7) 0.63562(14) 0.59752(12) 0.0205(5) Uani 1 1 d . U . . .
N2A N 0.10722(7) 0.54996(14) 0.69295(12) 0.0199(4) Uani 1 1 d . U . . .
N1B N 0.20897(7) 0.39577(13) 0.66844(11) 0.0155(4) Uani 1 1 d . U . . .
N2B N 0.15973(7) 0.28766(13) 0.64780(12) 0.0161(4) Uani 1 1 d . U . . .
N1C N 0.33916(7) 0.29312(13) 0.34990(12) 0.0158(4) Uani 1 1 d . U . . .
N2C N 0.29005(7) 0.40164(13) 0.32981(11) 0.0153(4) Uani 1 1 d . U . . .
N1D N 0.39163(7) 0.55860(14) 0.30718(12) 0.0205(5) Uani 1 1 d . U . . .
N2D N 0.39423(8) 0.64257(14) 0.40397(12) 0.0205(5) Uani 1 1 d . U . . .
C1A C 0.10248(8) 0.55117(17) 0.62070(14) 0.0187(5) Uani 1 1 d . U . . .
C2A C 0.11649(9) 0.69114(18) 0.65630(15) 0.0228(5) Uani 1 1 d . U . . .
C3A C 0.12490(10) 0.78275(19) 0.66038(18) 0.0294(6) Uani 1 1 d . U . . .
H3AA H 0.1254 0.8195 0.6188 0.035 Uiso 1 1 calc R U . . .
C4A C 0.13254(11) 0.8172(2) 0.72882(19) 0.0355(7) Uani 1 1 d . U . . .
H4AA H 0.1377 0.8797 0.7345 0.043 Uiso 1 1 calc R U . . .
C5A C 0.13293(10) 0.7625(2) 0.78981(18) 0.0352(7) Uani 1 1 d . U . . .
H5AA H 0.1388 0.7890 0.8355 0.042 Uiso 1 1 calc R U . . .
C6A C 0.12499(10) 0.6711(2) 0.78585(17) 0.0298(6) Uani 1 1 d . U . . .
H6AA H 0.1256 0.6340 0.8273 0.036 Uiso 1 1 calc R U . . .
C7A C 0.11609(9) 0.63692(18) 0.71709(15) 0.0219(5) Uani 1 1 d . U . . .
C8A C 0.10281(9) 0.66800(18) 0.52296(15) 0.0237(6) Uani 1 1 d D U . . .
H8AA H 0.1069 0.6173 0.4895 0.028 Uiso 1 1 calc R U . . .
H8AB H 0.1264 0.7132 0.5140 0.028 Uiso 1 1 calc R U . . .
C9A C 0.05660(10) 0.7093(2) 0.50901(17) 0.0303(7) Uani 1 1 d D U . . .
H9AA H 0.0510 0.7551 0.5462 0.036 Uiso 1 1 calc R U . . .
H9AB H 0.0331 0.6623 0.5123 0.036 Uiso 1 1 calc R U . . .
C10A C 0.05329(12) 0.7527(2) 0.43507(19) 0.0423(8) Uani 1 1 d D U . . .
H10A H 0.0760 0.8011 0.4326 0.051 Uiso 1 1 calc R U . . .
H10B H 0.0603 0.7074 0.3983 0.051 Uiso 1 1 calc R U . . .
C11A C 0.00658(15) 0.7914(4) 0.4184(3) 0.0817(17) Uani 1 1 d D U . . .
H11A H 0.0057 0.8178 0.3703 0.123 Uiso 1 1 calc R U . . .
H11B H -0.0001 0.8378 0.4538 0.123 Uiso 1 1 calc R U . . .
H11C H -0.0160 0.7436 0.4205 0.123 Uiso 1 1 calc R U . . .
C12A C 0.1024(2) 0.4751(4) 0.7422(3) 0.0197(10) Uani 0.739(9) 1 d D U P A 1
H12A H 0.1282 0.4749 0.7774 0.024 Uiso 0.739(9) 1 calc R U P A 1
H12B H 0.1032 0.4182 0.7149 0.024 Uiso 0.739(9) 1 calc R U P A 1
C13A C 0.0586(2) 0.4796(4) 0.7823(3) 0.0262(11) Uani 0.739(9) 1 d D U P A 1
H13A H 0.0592 0.5331 0.8137 0.031 Uiso 0.739(9) 1 calc R U P A 1
H13B H 0.0329 0.4863 0.7472 0.031 Uiso 0.739(9) 1 calc R U P A 1
C14A C 0.05135(19) 0.3970(4) 0.8273(4) 0.0468(16) Uani 0.739(9) 1 d D U P A 1
H14A H 0.0776 0.3889 0.8610 0.056 Uiso 0.739(9) 1 calc R U P A 1
H14B H 0.0495 0.3438 0.7956 0.056 Uiso 0.739(9) 1 calc R U P A 1
C15A C 0.0086(2) 0.4033(5) 0.8697(5) 0.075(2) Uani 0.739(9) 1 d D U P A 1
H15A H 0.0056 0.3491 0.8990 0.112 Uiso 0.739(9) 1 calc R U P A 1
H15B H -0.0176 0.4087 0.8364 0.112 Uiso 0.739(9) 1 calc R U P A 1
H15C H 0.0103 0.4560 0.9010 0.112 Uiso 0.739(9) 1 calc R U P A 1
C12E C 0.1006(6) 0.4634(14) 0.7330(11) 0.0197(10) Uani 0.261(9) 1 d D U P A 2
H12C H 0.1252 0.4558 0.7698 0.024 Uiso 0.261(9) 1 calc R U P A 2
H12D H 0.1018 0.4124 0.6991 0.024 Uiso 0.261(9) 1 calc R U P A 2
C13E C 0.0554(6) 0.4633(10) 0.7689(10) 0.0262(11) Uani 0.261(9) 1 d D U P A 2
H13C H 0.0557 0.5090 0.8075 0.031 Uiso 0.261(9) 1 calc R U P A 2
H13D H 0.0312 0.4794 0.7333 0.031 Uiso 0.261(9) 1 calc R U P A 2
C14E C 0.0453(5) 0.3722(10) 0.8007(11) 0.0468(16) Uani 0.261(9) 1 d D U P A 2
H14C H 0.0500 0.3257 0.7638 0.056 Uiso 0.261(9) 1 calc R U P A 2
H14D H 0.0670 0.3607 0.8412 0.056 Uiso 0.261(9) 1 calc R U P A 2
C15E C -0.0021(5) 0.3634(14) 0.8271(13) 0.075(2) Uani 0.261(9) 1 d D U P A 2
H15D H -0.0084 0.3002 0.8372 0.112 Uiso 0.261(9) 1 calc R U P A 2
H15E H -0.0237 0.3856 0.7903 0.112 Uiso 0.261(9) 1 calc R U P A 2
H15F H -0.0049 0.3986 0.8712 0.112 Uiso 0.261(9) 1 calc R U P A 2
C1B C 0.17970(8) 0.35978(15) 0.61953(13) 0.0150(5) Uani 1 1 d . U . . .
C2B C 0.20684(8) 0.34602(16) 0.73152(14) 0.0158(5) Uani 1 1 d . U . . .
C3B C 0.22859(9) 0.35769(17) 0.79831(15) 0.0201(5) Uani 1 1 d . U . . .
H3BA H 0.2497 0.4047 0.8072 0.024 Uiso 1 1 calc R U . . .
C4B C 0.21773(9) 0.29689(18) 0.85106(16) 0.0242(6) Uani 1 1 d . U . . .
H4BA H 0.2318 0.3021 0.8975 0.029 Uiso 1 1 calc R U . . .
C5B C 0.18633(9) 0.22740(18) 0.83757(15) 0.0239(6) Uani 1 1 d . U . . .
H5BA H 0.1798 0.1870 0.8753 0.029 Uiso 1 1 calc R U . . .
C6B C 0.16476(9) 0.21605(17) 0.77144(15) 0.0215(5) Uani 1 1 d . U . . .
H6BA H 0.1437 0.1690 0.7625 0.026 Uiso 1 1 calc R U . . .
C7B C 0.17562(8) 0.27772(16) 0.71826(14) 0.0169(5) Uani 1 1 d . U . . .
C8B C 0.24120(8) 0.46868(15) 0.65507(15) 0.0174(5) Uani 1 1 d D U . . .
H8BA H 0.2511 0.4641 0.6050 0.021 Uiso 1 1 calc R U . . .
H8BB H 0.2682 0.4606 0.6872 0.021 Uiso 1 1 calc R U . . .
C9B C 0.22210(9) 0.56169(16) 0.66675(17) 0.0252(6) Uani 1 1 d D U . . .
H9BA H 0.2164 0.5701 0.7184 0.030 Uiso 1 1 calc R U . . .
H9BB H 0.1929 0.5675 0.6397 0.030 Uiso 1 1 calc R U . . .
C10B C 0.25440(11) 0.63406(19) 0.6422(2) 0.0431(9) Uani 1 1 d D U . . .
H10C H 0.2423 0.6936 0.6551 0.052 Uiso 1 1 calc R U . . .
H10D H 0.2839 0.6265 0.6680 0.052 Uiso 1 1 calc R U . . .
C11B C 0.26151(16) 0.6314(3) 0.5618(3) 0.0706(14) Uani 1 1 d D U . . .
H11D H 0.2803 0.6823 0.5482 0.106 Uiso 1 1 calc R U . . .
H11E H 0.2322 0.6349 0.5359 0.106 Uiso 1 1 calc R U . . .
H11F H 0.2766 0.5752 0.5494 0.106 Uiso 1 1 calc R U . . .
C12B C 0.1289(4) 0.2236(6) 0.6078(6) 0.0212(8) Uani 0.597(4) 1 d D U P B 1
H12G H 0.1085 0.2577 0.5746 0.025 Uiso 0.597(4) 1 calc R U P B 1
H12H H 0.1100 0.1916 0.6424 0.025 Uiso 0.597(4) 1 calc R U P B 1
C13B C 0.1552(2) 0.1562(4) 0.5655(3) 0.0358(12) Uani 0.597(4) 1 d D U P B 1
H13G H 0.1744 0.1204 0.5993 0.043 Uiso 0.597(4) 1 calc R U P B 1
H13H H 0.1753 0.1887 0.5332 0.043 Uiso 0.597(4) 1 calc R U P B 1
C14B C 0.1248(2) 0.0920(4) 0.5203(4) 0.0523(15) Uani 0.597(4) 1 d D U P B 1
H14G H 0.1014 0.1268 0.4934 0.063 Uiso 0.597(4) 1 calc R U P B 1
H14H H 0.1433 0.0599 0.4852 0.063 Uiso 0.597(4) 1 calc R U P B 1
C15B C 0.1028(3) 0.0258(5) 0.5683(5) 0.075(2) Uani 0.597(4) 1 d D U P B 1
H15J H 0.0835 -0.0145 0.5392 0.112 Uiso 0.597(4) 1 calc R U P B 1
H15K H 0.0844 0.0578 0.6027 0.112 Uiso 0.597(4) 1 calc R U P B 1
H15L H 0.1261 -0.0092 0.5943 0.112 Uiso 0.597(4) 1 calc R U P B 1
C12F C 0.1259(5) 0.2306(8) 0.6145(9) 0.0212(8) Uani 0.403(4) 1 d D U P B 2
H12I H 0.1125 0.2614 0.5718 0.025 Uiso 0.403(4) 1 calc R U P B 2
H12J H 0.1016 0.2203 0.6486 0.025 Uiso 0.403(4) 1 calc R U P B 2
C13F C 0.1449(3) 0.1401(5) 0.5914(5) 0.0358(12) Uani 0.403(4) 1 d D U P B 2
H13I H 0.1551 0.1049 0.6339 0.043 Uiso 0.403(4) 1 calc R U P B 2
H13J H 0.1708 0.1489 0.5601 0.043 Uiso 0.403(4) 1 calc R U P B 2
C14F C 0.1053(3) 0.0904(6) 0.5495(6) 0.0523(15) Uani 0.403(4) 1 d D U P B 2
H14I H 0.0814 0.0762 0.5834 0.063 Uiso 0.403(4) 1 calc R U P B 2
H14J H 0.0922 0.1313 0.5125 0.063 Uiso 0.403(4) 1 calc R U P B 2
C15F C 0.1194(4) 0.0063(7) 0.5140(7) 0.075(2) Uani 0.403(4) 1 d D U P B 2
H15M H 0.0926 -0.0294 0.5008 0.112 Uiso 0.403(4) 1 calc R U P B 2
H15N H 0.1391 -0.0282 0.5472 0.112 Uiso 0.403(4) 1 calc R U P B 2
H15O H 0.1358 0.0208 0.4708 0.112 Uiso 0.403(4) 1 calc R U P B 2
C1C C 0.31890(8) 0.36498(15) 0.37859(14) 0.0154(5) Uani 1 1 d . U . . .
C2C C 0.32316(8) 0.28365(16) 0.27927(14) 0.0162(5) Uani 1 1 d . U . . .
C3C C 0.33417(9) 0.22267(17) 0.22614(15) 0.0223(6) Uani 1 1 d . U . . .
H3CA H 0.3553 0.1757 0.2351 0.027 Uiso 1 1 calc R U . . .
C4C C 0.31269(10) 0.23414(19) 0.15961(16) 0.0260(6) Uani 1 1 d . U . . .
H4CA H 0.3192 0.1938 0.1218 0.031 Uiso 1 1 calc R U . . .
C5C C 0.28159(10) 0.30375(18) 0.14644(15) 0.0240(6) Uani 1 1 d . U . . .
H5CA H 0.2678 0.3095 0.0999 0.029 Uiso 1 1 calc R U . . .
C6C C 0.27034(9) 0.36439(17) 0.19947(14) 0.0202(5) Uani 1 1 d . U . . .
H6CA H 0.2491 0.4112 0.1907 0.024 Uiso 1 1 calc R U . . .
C7C C 0.29201(8) 0.35261(15) 0.26616(14) 0.0165(5) Uani 1 1 d . U . . .
C8C C 0.36975(9) 0.23005(16) 0.38845(15) 0.0199(5) Uani 1 1 d D U . . .
H8CA H 0.3899 0.2636 0.4224 0.024 Uiso 1 1 calc R U . . .
H8CB H 0.3889 0.1991 0.3536 0.024 Uiso 1 1 calc R U . . .
C9C C 0.34285(11) 0.1610(2) 0.4295(2) 0.0468(10) Uani 1 1 d D U . . .
H9CA H 0.3245 0.1248 0.3948 0.056 Uiso 1 1 calc R U . . .
H9CB H 0.3218 0.1927 0.4609 0.056 Uiso 1 1 calc R U . . .
C10C C 0.37329(13) 0.0975(2) 0.4760(2) 0.0521(10) Uani 1 1 d D U . . .
H10E H 0.3958 0.1335 0.5041 0.063 Uiso 1 1 calc R U . . .
H10F H 0.3545 0.0648 0.5103 0.063 Uiso 1 1 calc R U . . .
C11C C 0.39660(18) 0.0336(3) 0.4317(3) 0.0790(16) Uani 1 1 d D U . . .
H11G H 0.4119 -0.0111 0.4625 0.118 Uiso 1 1 calc R U . . .
H11H H 0.4190 0.0651 0.4034 0.118 Uiso 1 1 calc R U . . .
H11I H 0.3747 0.0036 0.3992 0.118 Uiso 1 1 calc R U . . .
C12C C 0.25806(8) 0.47540(16) 0.34225(15) 0.0185(5) Uani 1 1 d D U . . .
H12E H 0.2480 0.4719 0.3923 0.022 Uiso 1 1 calc R U . . .
H12F H 0.2311 0.4676 0.3099 0.022 Uiso 1 1 calc R U . . .
C13C C 0.27826(9) 0.56777(16) 0.32975(15) 0.0198(5) Uani 1 1 d D U . . .
H13E H 0.2907 0.5703 0.2811 0.024 Uiso 1 1 calc R U . . .
H13F H 0.3034 0.5785 0.3652 0.024 Uiso 1 1 calc R U . . .
C14C C 0.24242(9) 0.64059(17) 0.33689(16) 0.0237(6) Uani 1 1 d D U . . .
H14E H 0.2172 0.6290 0.3018 0.028 Uiso 1 1 calc R U . . .
H14F H 0.2302 0.6379 0.3856 0.028 Uiso 1 1 calc R U . . .
C15C C 0.26126(12) 0.73378(19) 0.3242(2) 0.0420(9) Uani 1 1 d D U . . .
H15G H 0.2368 0.7779 0.3260 0.063 Uiso 1 1 calc R U . . .
H15H H 0.2748 0.7359 0.2769 0.063 Uiso 1 1 calc R U . . .
H15I H 0.2844 0.7476 0.3615 0.063 Uiso 1 1 calc R U . . .
C1D C 0.39720(8) 0.55798(16) 0.37893(15) 0.0182(5) Uani 1 1 d . U . . .
C2D C 0.38516(9) 0.64715(18) 0.28483(16) 0.0238(6) Uani 1 1 d . U . . .
C3D C 0.37666(10) 0.6835(2) 0.21641(17) 0.0309(7) Uani 1 1 d . U . . .
H3DA H 0.3744 0.6471 0.1745 0.037 Uiso 1 1 calc R U . . .
C4D C 0.37183(11) 0.7757(2) 0.2137(2) 0.0398(8) Uani 1 1 d . U . . .
H4DA H 0.3663 0.8035 0.1684 0.048 Uiso 1 1 calc R U . . .
C5D C 0.37475(11) 0.8294(2) 0.27512(19) 0.0389(8) Uani 1 1 d . U . . .
H5DA H 0.3715 0.8925 0.2703 0.047 Uiso 1 1 calc R U . . .
C6D C 0.38226(11) 0.79299(19) 0.34265(19) 0.0328(7) Uani 1 1 d . U . . .
H6DA H 0.3839 0.8293 0.3846 0.039 Uiso 1 1 calc R U . . .
C7D C 0.38730(9) 0.69991(18) 0.34600(16) 0.0243(6) Uani 1 1 d . U . . .
C8D C 0.3953(2) 0.4851(5) 0.2567(4) 0.0203(10) Uani 0.720(9) 1 d D U P C 1
H8DA H 0.3699 0.4886 0.2209 0.024 Uiso 0.720(9) 1 calc R U P C 1
H8DB H 0.3926 0.4277 0.2828 0.024 Uiso 0.720(9) 1 calc R U P C 1
C9D C 0.4396(2) 0.4861(4) 0.2179(3) 0.0264(11) Uani 0.720(9) 1 d D U P C 1
H9DA H 0.4411 0.5413 0.1885 0.032 Uiso 0.720(9) 1 calc R U P C 1
H9DB H 0.4650 0.4875 0.2538 0.032 Uiso 0.720(9) 1 calc R U P C 1
C10D C 0.4445(2) 0.4054(4) 0.1701(4) 0.0467(16) Uani 0.720(9) 1 d D U P C 1
H10G H 0.4183 0.4026 0.1355 0.056 Uiso 0.720(9) 1 calc R U P C 1
H10H H 0.4442 0.3503 0.1997 0.056 Uiso 0.720(9) 1 calc R U P C 1
C11D C 0.4880(2) 0.4087(5) 0.1290(5) 0.072(2) Uani 0.720(9) 1 d D U P C 1
H11J H 0.4900 0.3553 0.0986 0.108 Uiso 0.720(9) 1 calc R U P C 1
H11K H 0.5139 0.4102 0.1631 0.108 Uiso 0.720(9) 1 calc R U P C 1
H11L H 0.4881 0.4625 0.0989 0.108 Uiso 0.720(9) 1 calc R U P C 1
C8H C 0.3952(6) 0.4726(13) 0.2633(12) 0.0203(10) Uani 0.280(9) 1 d D U P C 2
H8HA H 0.3915 0.4198 0.2947 0.024 Uiso 0.280(9) 1 calc R U P C 2
H8HB H 0.3711 0.4711 0.2252 0.024 Uiso 0.280(9) 1 calc R U P C 2
C9H C 0.4413(6) 0.4696(10) 0.2297(10) 0.0264(11) Uani 0.280(9) 1 d D U P C 2
H9HA H 0.4430 0.5175 0.1931 0.032 Uiso 0.280(9) 1 calc R U P C 2
H9HB H 0.4651 0.4811 0.2672 0.032 Uiso 0.280(9) 1 calc R U P C 2
C10H C 0.4498(5) 0.3796(10) 0.1948(10) 0.0467(16) Uani 0.280(9) 1 d D U P C 2
H10I H 0.4441 0.3316 0.2301 0.056 Uiso 0.280(9) 1 calc R U P C 2
H10J H 0.4280 0.3717 0.1539 0.056 Uiso 0.280(9) 1 calc R U P C 2
C11H C 0.4969(5) 0.3691(13) 0.1684(12) 0.072(2) Uani 0.280(9) 1 d D U P C 2
H11M H 0.5014 0.3071 0.1527 0.108 Uiso 0.280(9) 1 calc R U P C 2
H11N H 0.5189 0.3835 0.2073 0.108 Uiso 0.280(9) 1 calc R U P C 2
H11O H 0.5012 0.4099 0.1279 0.108 Uiso 0.280(9) 1 calc R U P C 2
C12D C 0.4012(3) 0.6689(6) 0.4803(5) 0.0218(10) Uani 0.667(16) 1 d D U P D 1
H12K H 0.3962 0.6162 0.5114 0.026 Uiso 0.667(16) 1 calc R U P D 1
H12L H 0.3789 0.7155 0.4924 0.026 Uiso 0.667(16) 1 calc R U P D 1
C13D C 0.4483(3) 0.7046(5) 0.4946(4) 0.0249(12) Uani 0.667(16) 1 d D U P D 1
H13K H 0.4554 0.7499 0.4577 0.030 Uiso 0.667(16) 1 calc R U P D 1
H13L H 0.4704 0.6550 0.4912 0.030 Uiso 0.667(16) 1 calc R U P D 1
C14D C 0.4526(3) 0.7470(6) 0.5688(4) 0.0407(17) Uani 0.667(16) 1 d D U P D 1
H14K H 0.4317 0.7986 0.5709 0.049 Uiso 0.667(16) 1 calc R U P D 1
H14L H 0.4434 0.7026 0.6050 0.049 Uiso 0.667(16) 1 calc R U P D 1
C15D C 0.4998(3) 0.7785(8) 0.5876(6) 0.065(3) Uani 0.667(16) 1 d D U P D 1
H15P H 0.5005 0.8054 0.6356 0.098 Uiso 0.667(16) 1 calc R U P D 1
H15Q H 0.5089 0.8232 0.5524 0.098 Uiso 0.667(16) 1 calc R U P D 1
H15R H 0.5206 0.7274 0.5870 0.098 Uiso 0.667(16) 1 calc R U P D 1
C12H C 0.3991(6) 0.6806(12) 0.4757(11) 0.0218(10) Uani 0.333(16) 1 d D U P D 2
H12M H 0.3948 0.6328 0.5117 0.026 Uiso 0.333(16) 1 calc R U P D 2
H12N H 0.3755 0.7266 0.4820 0.026 Uiso 0.333(16) 1 calc R U P D 2
C13H C 0.4453(5) 0.7228(11) 0.4885(8) 0.0249(12) Uani 0.333(16) 1 d D U P D 2
H13M H 0.4504 0.7686 0.4511 0.030 Uiso 0.333(16) 1 calc R U P D 2
H13N H 0.4689 0.6762 0.4847 0.030 Uiso 0.333(16) 1 calc R U P D 2
C14H C 0.4491(6) 0.7664(13) 0.5625(9) 0.0407(17) Uani 0.333(16) 1 d D U P D 2
H14M H 0.4246 0.8111 0.5669 0.049 Uiso 0.333(16) 1 calc R U P D 2
H14N H 0.4451 0.7201 0.5998 0.049 Uiso 0.333(16) 1 calc R U P D 2
C15H C 0.4939(6) 0.8117(15) 0.5751(12) 0.065(3) Uani 0.333(16) 1 d D U P D 2
H15S H 0.4961 0.8347 0.6244 0.098 Uiso 0.333(16) 1 calc R U P D 2
H15T H 0.4966 0.8616 0.5413 0.098 Uiso 0.333(16) 1 calc R U P D 2
H15U H 0.5183 0.7685 0.5678 0.098 Uiso 0.333(16) 1 calc R U P D 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 C1A 1.895(3) . ?
Se1 Se2 2.4108(3) . ?
Se1 Cl23 3.2370(8) . ?
Se2 C1B 1.904(2) . ?
Se2 Cl10 2.8179(7) . ?
Se3 C1C 1.901(2) . ?
Se3 Se4 2.4103(3) . ?
Se3 Cl10 2.8175(7) . ?
Se4 C1D 1.898(3) . ?
Se4 Cl33 3.2607(8) . ?
Fe1 Cl11 2.1767(8) . ?
Fe1 Cl12 2.1923(10) . ?
Fe1 Cl13 2.1958(10) . ?
Fe1 Cl14 2.2053(10) . ?
Fe2 Cl24 2.1852(10) . ?
Fe2 Cl23 2.1875(8) . ?
Fe2 Cl22 2.1949(9) . ?
Fe2 Cl21 2.2156(8) . ?
Fe3 Cl34 2.1815(9) . ?
Fe3 Cl33 2.1841(8) . ?
Fe3 Cl32 2.1924(9) . ?
Fe3 Cl31 2.2165(8) . ?
N1A C1A 1.343(3) . ?
N1A C2A 1.389(3) . ?
N1A C8A 1.474(3) . ?
N2A C1A 1.349(3) . ?
N2A C7A 1.395(3) . ?
N2A C12A 1.456(7) . ?
N2A C12E 1.51(2) . ?
N1B C1B 1.347(3) . ?
N1B C2B 1.393(3) . ?
N1B C8B 1.474(3) . ?
N2B C1B 1.344(3) . ?
N2B C7B 1.387(3) . ?
N2B C12F 1.438(15) . ?
N2B C12B 1.502(10) . ?
N1C C1C 1.348(3) . ?
N1C C2C 1.390(3) . ?
N1C C8C 1.475(3) . ?
N2C C1C 1.342(3) . ?
N2C C7C 1.396(3) . ?
N2C C12C 1.475(3) . ?
N1D C1D 1.341(3) . ?
N1D C2D 1.396(3) . ?
N1D C8D 1.450(8) . ?
N1D C8H 1.53(2) . ?
N2D C1D 1.349(3) . ?
N2D C7D 1.387(3) . ?
N2D C12H 1.454(19) . ?
N2D C12D 1.483(9) . ?
C2A C3A 1.390(4) . ?
C2A C7A 1.392(4) . ?
C3A C4A 1.386(4) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.398(5) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.385(4) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.395(4) . ?
C6A H6AA 0.9500 . ?
C8A C9A 1.515(4) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A C10A 1.522(4) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A C11A 1.521(5) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A C13A 1.518(6) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.510(6) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.518(6) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C12E C13E 1.517(13) . ?
C12E H12C 0.9900 . ?
C12E H12D 0.9900 . ?
C13E C14E 1.516(12) . ?
C13E H13C 0.9900 . ?
C13E H13D 0.9900 . ?
C14E C15E 1.507(12) . ?
C14E H14C 0.9900 . ?
C14E H14D 0.9900 . ?
C15E H15D 0.9800 . ?
C15E H15E 0.9800 . ?
C15E H15F 0.9800 . ?
C2B C7B 1.392(3) . ?
C2B C3B 1.392(4) . ?
C3B C4B 1.383(4) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.409(4) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.378(4) . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.397(4) . ?
C6B H6BA 0.9500 . ?
C8B C9B 1.517(3) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C9B C10B 1.523(4) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10B C11B 1.521(5) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B C13B 1.510(8) . ?
C12B H12G 0.9900 . ?
C12B H12H 0.9900 . ?
C13B C14B 1.542(7) . ?
C13B H13G 0.9900 . ?
C13B H13H 0.9900 . ?
C14B C15B 1.496(9) . ?
C14B H14G 0.9900 . ?
C14B H14H 0.9900 . ?
C15B H15J 0.9800 . ?
C15B H15K 0.9800 . ?
C15B H15L 0.9800 . ?
C12F C13F 1.528(10) . ?
C12F H12I 0.9900 . ?
C12F H12J 0.9900 . ?
C13F C14F 1.571(10) . ?
C13F H13I 0.9900 . ?
C13F H13J 0.9900 . ?
C14F C15F 1.483(10) . ?
C14F H14I 0.9900 . ?
C14F H14J 0.9900 . ?
C15F H15M 0.9800 . ?
C15F H15N 0.9800 . ?
C15F H15O 0.9800 . ?
C2C C3C 1.391(3) . ?
C2C C7C 1.397(3) . ?
C3C C4C 1.384(4) . ?
C3C H3CA 0.9500 . ?
C4C C5C 1.404(4) . ?
C4C H4CA 0.9500 . ?
C5C C6C 1.389(4) . ?
C5C H5CA 0.9500 . ?
C6C C7C 1.390(4) . ?
C6C H6CA 0.9500 . ?
C8C C9C 1.523(4) . ?
C8C H8CA 0.9900 . ?
C8C H8CB 0.9900 . ?
C9C C10C 1.551(4) . ?
C9C H9CA 0.9900 . ?
C9C H9CB 0.9900 . ?
C10C C11C 1.452(6) . ?
C10C H10E 0.9900 . ?
C10C H10F 0.9900 . ?
C11C H11G 0.9800 . ?
C11C H11H 0.9800 . ?
C11C H11I 0.9800 . ?
C12C C13C 1.523(3) . ?
C12C H12E 0.9900 . ?
C12C H12F 0.9900 . ?
C13C C14C 1.527(3) . ?
C13C H13E 0.9900 . ?
C13C H13F 0.9900 . ?
C14C C15C 1.519(4) . ?
C14C H14E 0.9900 . ?
C14C H14F 0.9900 . ?
C15C H15G 0.9800 . ?
C15C H15H 0.9800 . ?
C15C H15I 0.9800 . ?
C2D C7D 1.385(4) . ?
C2D C3D 1.400(4) . ?
C3D C4D 1.384(4) . ?
C3D H3DA 0.9500 . ?
C4D C5D 1.396(5) . ?
C4D H4DA 0.9500 . ?
C5D C6D 1.381(5) . ?
C5D H5DA 0.9500 . ?
C6D C7D 1.397(4) . ?
C6D H6DA 0.9500 . ?
C8D C9D 1.519(6) . ?
C8D H8DA 0.9900 . ?
C8D H8DB 0.9900 . ?
C9D C10D 1.508(6) . ?
C9D H9DA 0.9900 . ?
C9D H9DB 0.9900 . ?
C10D C11D 1.522(6) . ?
C10D H10G 0.9900 . ?
C10D H10H 0.9900 . ?
C11D H11J 0.9800 . ?
C11D H11K 0.9800 . ?
C11D H11L 0.9800 . ?
C8H C9H 1.520(12) . ?
C8H H8HA 0.9900 . ?
C8H H8HB 0.9900 . ?
C9H C10H 1.516(12) . ?
C9H H9HA 0.9900 . ?
C9H H9HB 0.9900 . ?
C10H C11H 1.505(12) . ?
C10H H10I 0.9900 . ?
C10H H10J 0.9900 . ?
C11H H11M 0.9800 . ?
C11H H11N 0.9800 . ?
C11H H11O 0.9800 . ?
C12D C13D 1.508(7) . ?
C12D H12K 0.9900 . ?
C12D H12L 0.9900 . ?
C13D C14D 1.522(7) . ?
C13D H13K 0.9900 . ?
C13D H13L 0.9900 . ?
C14D C15D 1.502(8) . ?
C14D H14K 0.9900 . ?
C14D H14L 0.9900 . ?
C15D H15P 0.9800 . ?
C15D H15Q 0.9800 . ?
C15D H15R 0.9800 . ?
C12H C13H 1.517(12) . ?
C12H H12M 0.9900 . ?
C12H H12N 0.9900 . ?
C13H C14H 1.526(12) . ?
C13H H13M 0.9900 . ?
C13H H13N 0.9900 . ?
C14H C15H 1.500(12) . ?
C14H H14M 0.9900 . ?
C14H H14N 0.9900 . ?
C15H H15S 0.9800 . ?
C15H H15T 0.9800 . ?
C15H H15U 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
C1A Se1 Se2 99.85(8) . . ?
C1A Se1 Cl23 85.41(8) . . ?
Se2 Se1 Cl23 173.08(2) . . ?
C1B Se2 Se1 93.33(7) . . ?
C1B Se2 Cl10 80.54(7) . . ?
Se1 Se2 Cl10 170.445(17) . . ?
C1C Se3 Se4 93.50(7) . . ?
C1C Se3 Cl10 80.05(7) . . ?
Se4 Se3 Cl10 169.443(17) . . ?
C1D Se4 Se3 100.87(8) . . ?
C1D Se4 Cl33 85.61(8) . . ?
Se3 Se4 Cl33 172.38(2) . . ?
Cl11 Fe1 Cl12 109.72(4) . . ?
Cl11 Fe1 Cl13 109.27(4) . . ?
Cl12 Fe1 Cl13 107.97(4) . . ?
Cl11 Fe1 Cl14 107.37(4) . . ?
Cl12 Fe1 Cl14 108.87(5) . . ?
Cl13 Fe1 Cl14 113.61(4) . . ?
Cl24 Fe2 Cl23 109.28(4) . . ?
Cl24 Fe2 Cl22 109.79(4) . . ?
Cl23 Fe2 Cl22 109.67(4) . . ?
Cl24 Fe2 Cl21 109.41(4) . . ?
Cl23 Fe2 Cl21 109.36(3) . . ?
Cl22 Fe2 Cl21 109.31(3) . . ?
Cl34 Fe3 Cl33 109.17(4) . . ?
Cl34 Fe3 Cl32 110.14(4) . . ?
Cl33 Fe3 Cl32 109.94(4) . . ?
Cl34 Fe3 Cl31 109.14(4) . . ?
Cl33 Fe3 Cl31 109.75(4) . . ?
Cl32 Fe3 Cl31 108.69(3) . . ?
Se3 Cl10 Se2 132.04(2) . . ?
Fe2 Cl23 Se1 148.03(4) . . ?
Fe3 Cl33 Se4 147.49(4) . . ?
C1A N1A C2A 109.0(2) . . ?
C1A N1A C8A 126.9(2) . . ?
C2A N1A C8A 123.9(2) . . ?
C1A N2A C7A 108.7(2) . . ?
C1A N2A C12A 129.1(3) . . ?
C7A N2A C12A 122.1(3) . . ?
C1A N2A C12E 119.6(8) . . ?
C7A N2A C12E 131.6(8) . . ?
C1B N1B C2B 108.2(2) . . ?
C1B N1B C8B 125.8(2) . . ?
C2B N1B C8B 125.7(2) . . ?
C1B N2B C7B 108.5(2) . . ?
C1B N2B C12F 127.9(7) . . ?
C7B N2B C12F 123.6(7) . . ?
C1B N2B C12B 125.7(5) . . ?
C7B N2B C12B 125.6(5) . . ?
C1C N1C C2C 108.3(2) . . ?
C1C N1C C8C 126.0(2) . . ?
C2C N1C C8C 125.4(2) . . ?
C1C N2C C7C 108.5(2) . . ?
C1C N2C C12C 126.5(2) . . ?
C7C N2C C12C 124.7(2) . . ?
C1D N1D C2D 108.3(2) . . ?
C1D N1D C8D 129.2(4) . . ?
C2D N1D C8D 122.3(4) . . ?
C1D N1D C8H 121.3(9) . . ?
C2D N1D C8H 130.3(9) . . ?
C1D N2D C7D 108.5(2) . . ?
C1D N2D C12H 132.6(8) . . ?
C7D N2D C12H 118.9(8) . . ?
C1D N2D C12D 124.8(4) . . ?
C7D N2D C12D 126.5(4) . . ?
N1A C1A N2A 108.9(2) . . ?
N1A C1A Se1 125.0(2) . . ?
N2A C1A Se1 126.07(19) . . ?
N1A C2A C3A 131.0(3) . . ?
N1A C2A C7A 106.8(2) . . ?
C3A C2A C7A 122.2(3) . . ?
C4A C3A C2A 116.0(3) . . ?
C4A C3A H3AA 122.0 . . ?
C2A C3A H3AA 122.0 . . ?
C3A C4A C5A 121.9(3) . . ?
C3A C4A H4AA 119.1 . . ?
C5A C4A H4AA 119.1 . . ?
C6A C5A C4A 122.3(3) . . ?
C6A C5A H5AA 118.9 . . ?
C4A C5A H5AA 118.9 . . ?
C5A C6A C7A 115.8(3) . . ?
C5A C6A H6AA 122.1 . . ?
C7A C6A H6AA 122.1 . . ?
C2A C7A N2A 106.5(2) . . ?
C2A C7A C6A 121.9(3) . . ?
N2A C7A C6A 131.5(3) . . ?
N1A C8A C9A 111.0(2) . . ?
N1A C8A H8AA 109.4 . . ?
C9A C8A H8AA 109.4 . . ?
N1A C8A H8AB 109.4 . . ?
C9A C8A H8AB 109.4 . . ?
H8AA C8A H8AB 108.0 . . ?
C8A C9A C10A 111.0(2) . . ?
C8A C9A H9AA 109.4 . . ?
C10A C9A H9AA 109.4 . . ?
C8A C9A H9AB 109.4 . . ?
C10A C9A H9AB 109.4 . . ?
H9AA C9A H9AB 108.0 . . ?
C11A C10A C9A 112.0(3) . . ?
C11A C10A H10A 109.2 . . ?
C9A C10A H10A 109.2 . . ?
C11A C10A H10B 109.2 . . ?
C9A C10A H10B 109.2 . . ?
H10A C10A H10B 107.9 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
N2A C12A C13A 112.4(5) . . ?
N2A C12A H12A 109.1 . . ?
C13A C12A H12A 109.1 . . ?
N2A C12A H12B 109.1 . . ?
C13A C12A H12B 109.1 . . ?
H12A C12A H12B 107.9 . . ?
C14A C13A C12A 112.1(5) . . ?
C14A C13A H13A 109.2 . . ?
C12A C13A H13A 109.2 . . ?
C14A C13A H13B 109.2 . . ?
C12A C13A H13B 109.2 . . ?
H13A C13A H13B 107.9 . . ?
C13A C14A C15A 112.1(5) . . ?
C13A C14A H14A 109.2 . . ?
C15A C14A H14A 109.2 . . ?
C13A C14A H14B 109.2 . . ?
C15A C14A H14B 109.2 . . ?
H14A C14A H14B 107.9 . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
N2A C12E C13E 110.6(14) . . ?
N2A C12E H12C 109.5 . . ?
C13E C12E H12C 109.5 . . ?
N2A C12E H12D 109.5 . . ?
C13E C12E H12D 109.5 . . ?
H12C C12E H12D 108.1 . . ?
C14E C13E C12E 111.2(13) . . ?
C14E C13E H13C 109.4 . . ?
C12E C13E H13C 109.4 . . ?
C14E C13E H13D 109.4 . . ?
C12E C13E H13D 109.4 . . ?
H13C C13E H13D 108.0 . . ?
C15E C14E C13E 113.8(12) . . ?
C15E C14E H14C 108.8 . . ?
C13E C14E H14C 108.8 . . ?
C15E C14E H14D 108.8 . . ?
C13E C14E H14D 108.8 . . ?
H14C C14E H14D 107.7 . . ?
C14E C15E H15D 109.5 . . ?
C14E C15E H15E 109.5 . . ?
H15D C15E H15E 109.5 . . ?
C14E C15E H15F 109.5 . . ?
H15D C15E H15F 109.5 . . ?
H15E C15E H15F 109.5 . . ?
N2B C1B N1B 109.6(2) . . ?
N2B C1B Se2 125.80(19) . . ?
N1B C1B Se2 124.33(17) . . ?
C7B C2B C3B 122.3(2) . . ?
C7B C2B N1B 106.8(2) . . ?
C3B C2B N1B 130.9(2) . . ?
C4B C3B C2B 116.2(2) . . ?
C4B C3B H3BA 121.9 . . ?
C2B C3B H3BA 121.9 . . ?
C3B C4B C5B 121.6(3) . . ?
C3B C4B H4BA 119.2 . . ?
C5B C4B H4BA 119.2 . . ?
C6B C5B C4B 122.2(3) . . ?
C6B C5B H5BA 118.9 . . ?
C4B C5B H5BA 118.9 . . ?
C5B C6B C7B 116.2(2) . . ?
C5B C6B H6BA 121.9 . . ?
C7B C6B H6BA 121.9 . . ?
N2B C7B C2B 106.9(2) . . ?
N2B C7B C6B 131.5(2) . . ?
C2B C7B C6B 121.6(2) . . ?
N1B C8B C9B 113.8(2) . . ?
N1B C8B H8BA 108.8 . . ?
C9B C8B H8BA 108.8 . . ?
N1B C8B H8BB 108.8 . . ?
C9B C8B H8BB 108.8 . . ?
H8BA C8B H8BB 107.7 . . ?
C8B C9B C10B 111.3(2) . . ?
C8B C9B H9BA 109.4 . . ?
C10B C9B H9BA 109.4 . . ?
C8B C9B H9BB 109.4 . . ?
C10B C9B H9BB 109.4 . . ?
H9BA C9B H9BB 108.0 . . ?
C11B C10B C9B 112.8(3) . . ?
C11B C10B H10C 109.0 . . ?
C9B C10B H10C 109.0 . . ?
C11B C10B H10D 109.0 . . ?
C9B C10B H10D 109.0 . . ?
H10C C10B H10D 107.8 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
N2B C12B C13B 111.5(7) . . ?
N2B C12B H12G 109.3 . . ?
C13B C12B H12G 109.3 . . ?
N2B C12B H12H 109.3 . . ?
C13B C12B H12H 109.3 . . ?
H12G C12B H12H 108.0 . . ?
C12B C13B C14B 113.4(6) . . ?
C12B C13B H13G 108.9 . . ?
C14B C13B H13G 108.9 . . ?
C12B C13B H13H 108.9 . . ?
C14B C13B H13H 108.9 . . ?
H13G C13B H13H 107.7 . . ?
C15B C14B C13B 109.9(6) . . ?
C15B C14B H14G 109.7 . . ?
C13B C14B H14G 109.7 . . ?
C15B C14B H14H 109.7 . . ?
C13B C14B H14H 109.7 . . ?
H14G C14B H14H 108.2 . . ?
C14B C15B H15J 109.5 . . ?
C14B C15B H15K 109.5 . . ?
H15J C15B H15K 109.5 . . ?
C14B C15B H15L 109.5 . . ?
H15J C15B H15L 109.5 . . ?
H15K C15B H15L 109.5 . . ?
N2B C12F C13F 112.8(10) . . ?
N2B C12F H12I 109.0 . . ?
C13F C12F H12I 109.0 . . ?
N2B C12F H12J 109.0 . . ?
C13F C12F H12J 109.0 . . ?
H12I C12F H12J 107.8 . . ?
C12F C13F C14F 106.5(8) . . ?
C12F C13F H13I 110.4 . . ?
C14F C13F H13I 110.4 . . ?
C12F C13F H13J 110.4 . . ?
C14F C13F H13J 110.4 . . ?
H13I C13F H13J 108.6 . . ?
C15F C14F C13F 113.9(8) . . ?
C15F C14F H14I 108.8 . . ?
C13F C14F H14I 108.8 . . ?
C15F C14F H14J 108.8 . . ?
C13F C14F H14J 108.8 . . ?
H14I C14F H14J 107.7 . . ?
C14F C15F H15M 109.5 . . ?
C14F C15F H15N 109.5 . . ?
H15M C15F H15N 109.5 . . ?
C14F C15F H15O 109.5 . . ?
H15M C15F H15O 109.5 . . ?
H15N C15F H15O 109.5 . . ?
N2C C1C N1C 109.7(2) . . ?
N2C C1C Se3 124.63(17) . . ?
N1C C1C Se3 125.30(19) . . ?
N1C C2C C3C 131.3(2) . . ?
N1C C2C C7C 107.0(2) . . ?
C3C C2C C7C 121.8(2) . . ?
C4C C3C C2C 116.4(2) . . ?
C4C C3C H3CA 121.8 . . ?
C2C C3C H3CA 121.8 . . ?
C3C C4C C5C 121.8(3) . . ?
C3C C4C H4CA 119.1 . . ?
C5C C4C H4CA 119.1 . . ?
C6C C5C C4C 122.0(3) . . ?
C6C C5C H5CA 119.0 . . ?
C4C C5C H5CA 119.0 . . ?
C5C C6C C7C 116.0(2) . . ?
C5C C6C H6CA 122.0 . . ?
C7C C6C H6CA 122.0 . . ?
C6C C7C N2C 131.4(2) . . ?
C6C C7C C2C 122.1(2) . . ?
N2C C7C C2C 106.5(2) . . ?
N1C C8C C9C 110.6(2) . . ?
N1C C8C H8CA 109.5 . . ?
C9C C8C H8CA 109.5 . . ?
N1C C8C H8CB 109.5 . . ?
C9C C8C H8CB 109.5 . . ?
H8CA C8C H8CB 108.1 . . ?
C8C C9C C10C 112.9(3) . . ?
C8C C9C H9CA 109.0 . . ?
C10C C9C H9CA 109.0 . . ?
C8C C9C H9CB 109.0 . . ?
C10C C9C H9CB 109.0 . . ?
H9CA C9C H9CB 107.8 . . ?
C11C C10C C9C 111.2(4) . . ?
C11C C10C H10E 109.4 . . ?
C9C C10C H10E 109.4 . . ?
C11C C10C H10F 109.4 . . ?
C9C C10C H10F 109.4 . . ?
H10E C10C H10F 108.0 . . ?
C10C C11C H11G 109.5 . . ?
C10C C11C H11H 109.5 . . ?
H11G C11C H11H 109.5 . . ?
C10C C11C H11I 109.5 . . ?
H11G C11C H11I 109.5 . . ?
H11H C11C H11I 109.5 . . ?
N2C C12C C13C 113.1(2) . . ?
N2C C12C H12E 109.0 . . ?
C13C C12C H12E 109.0 . . ?
N2C C12C H12F 109.0 . . ?
C13C C12C H12F 109.0 . . ?
H12E C12C H12F 107.8 . . ?
C12C C13C C14C 110.6(2) . . ?
C12C C13C H13E 109.5 . . ?
C14C C13C H13E 109.5 . . ?
C12C C13C H13F 109.5 . . ?
C14C C13C H13F 109.5 . . ?
H13E C13C H13F 108.1 . . ?
C15C C14C C13C 112.1(2) . . ?
C15C C14C H14E 109.2 . . ?
C13C C14C H14E 109.2 . . ?
C15C C14C H14F 109.2 . . ?
C13C C14C H14F 109.2 . . ?
H14E C14C H14F 107.9 . . ?
C14C C15C H15G 109.5 . . ?
C14C C15C H15H 109.5 . . ?
H15G C15C H15H 109.5 . . ?
C14C C15C H15I 109.5 . . ?
H15G C15C H15I 109.5 . . ?
H15H C15C H15I 109.5 . . ?
N1D C1D N2D 109.3(2) . . ?
N1D C1D Se4 126.23(19) . . ?
N2D C1D Se4 124.4(2) . . ?
C7D C2D N1D 106.9(2) . . ?
C7D C2D C3D 122.1(3) . . ?
N1D C2D C3D 131.0(3) . . ?
C4D C3D C2D 115.6(3) . . ?
C4D C3D H3DA 122.2 . . ?
C2D C3D H3DA 122.2 . . ?
C3D C4D C5D 122.5(3) . . ?
C3D C4D H4DA 118.7 . . ?
C5D C4D H4DA 118.7 . . ?
C6D C5D C4D 121.6(3) . . ?
C6D C5D H5DA 119.2 . . ?
C4D C5D H5DA 119.2 . . ?
C5D C6D C7D 116.4(3) . . ?
C5D C6D H6DA 121.8 . . ?
C7D C6D H6DA 121.8 . . ?
C2D C7D N2D 107.0(2) . . ?
C2D C7D C6D 121.7(3) . . ?
N2D C7D C6D 131.3(3) . . ?
N1D C8D C9D 112.7(5) . . ?
N1D C8D H8DA 109.0 . . ?
C9D C8D H8DA 109.0 . . ?
N1D C8D H8DB 109.0 . . ?
C9D C8D H8DB 109.0 . . ?
H8DA C8D H8DB 107.8 . . ?
C10D C9D C8D 112.0(5) . . ?
C10D C9D H9DA 109.2 . . ?
C8D C9D H9DA 109.2 . . ?
C10D C9D H9DB 109.2 . . ?
C8D C9D H9DB 109.2 . . ?
H9DA C9D H9DB 107.9 . . ?
C9D C10D C11D 111.8(5) . . ?
C9D C10D H10G 109.3 . . ?
C11D C10D H10G 109.3 . . ?
C9D C10D H10H 109.3 . . ?
C11D C10D H10H 109.3 . . ?
H10G C10D H10H 107.9 . . ?
C10D C11D H11J 109.5 . . ?
C10D C11D H11K 109.5 . . ?
H11J C11D H11K 109.5 . . ?
C10D C11D H11L 109.5 . . ?
H11J C11D H11L 109.5 . . ?
H11K C11D H11L 109.5 . . ?
C9H C8H N1D 109.0(13) . . ?
C9H C8H H8HA 109.9 . . ?
N1D C8H H8HA 109.9 . . ?
C9H C8H H8HB 109.9 . . ?
N1D C8H H8HB 109.9 . . ?
H8HA C8H H8HB 108.3 . . ?
C10H C9H C8H 111.5(13) . . ?
C10H C9H H9HA 109.3 . . ?
C8H C9H H9HA 109.3 . . ?
C10H C9H H9HB 109.3 . . ?
C8H C9H H9HB 109.3 . . ?
H9HA C9H H9HB 108.0 . . ?
C11H C10H C9H 113.7(12) . . ?
C11H C10H H10I 108.8 . . ?
C9H C10H H10I 108.8 . . ?
C11H C10H H10J 108.8 . . ?
C9H C10H H10J 108.8 . . ?
H10I C10H H10J 107.7 . . ?
C10H C11H H11M 109.5 . . ?
C10H C11H H11N 109.5 . . ?
H11M C11H H11N 109.5 . . ?
C10H C11H H11O 109.5 . . ?
H11M C11H H11O 109.5 . . ?
H11N C11H H11O 109.5 . . ?
N2D C12D C13D 111.1(6) . . ?
N2D C12D H12K 109.4 . . ?
C13D C12D H12K 109.4 . . ?
N2D C12D H12L 109.4 . . ?
C13D C12D H12L 109.4 . . ?
H12K C12D H12L 108.0 . . ?
C12D C13D C14D 110.8(6) . . ?
C12D C13D H13K 109.5 . . ?
C14D C13D H13K 109.5 . . ?
C12D C13D H13L 109.5 . . ?
C14D C13D H13L 109.5 . . ?
H13K C13D H13L 108.1 . . ?
C15D C14D C13D 112.9(7) . . ?
C15D C14D H14K 109.0 . . ?
C13D C14D H14K 109.0 . . ?
C15D C14D H14L 109.0 . . ?
C13D C14D H14L 109.0 . . ?
H14K C14D H14L 107.8 . . ?
C14D C15D H15P 109.5 . . ?
C14D C15D H15Q 109.5 . . ?
H15P C15D H15Q 109.5 . . ?
C14D C15D H15R 109.5 . . ?
H15P C15D H15R 109.5 . . ?
H15Q C15D H15R 109.5 . . ?
N2D C12H C13H 111.5(13) . . ?
N2D C12H H12M 109.3 . . ?
C13H C12H H12M 109.3 . . ?
N2D C12H H12N 109.3 . . ?
C13H C12H H12N 109.3 . . ?
H12M C12H H12N 108.0 . . ?
C12H C13H C14H 110.8(12) . . ?
C12H C13H H13M 109.5 . . ?
C14H C13H H13M 109.5 . . ?
C12H C13H H13N 109.5 . . ?
C14H C13H H13N 109.5 . . ?
H13M C13H H13N 108.1 . . ?
C15H C14H C13H 111.7(13) . . ?
C15H C14H H14M 109.3 . . ?
C13H C14H H14M 109.3 . . ?
C15H C14H H14N 109.3 . . ?
C13H C14H H14N 109.3 . . ?
H14M C14H H14N 107.9 . . ?
C14H C15H H15S 109.5 . . ?
C14H C15H H15T 109.5 . . ?
H15S C15H H15T 109.5 . . ?
C14H C15H H15U 109.5 . . ?
H15S C15H H15U 109.5 . . ?
H15T C15H H15U 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
C2A N1A C1A N2A 0.0(3) . . . . ?
C8A N1A C1A N2A -176.0(2) . . . . ?
C2A N1A C1A Se1 179.38(19) . . . . ?
C8A N1A C1A Se1 3.3(4) . . . . ?
C7A N2A C1A N1A -0.1(3) . . . . ?
C12A N2A C1A N1A 177.1(4) . . . . ?
C12E N2A C1A N1A 177.2(8) . . . . ?
C7A N2A C1A Se1 -179.40(19) . . . . ?
C12A N2A C1A Se1 -2.2(5) . . . . ?
C12E N2A C1A Se1 -2.1(9) . . . . ?
Se2 Se1 C1A N1A 84.9(2) . . . . ?
Cl23 Se1 C1A N1A -99.7(2) . . . . ?
Se2 Se1 C1A N2A -95.9(2) . . . . ?
Cl23 Se1 C1A N2A 79.6(2) . . . . ?
C1A N1A C2A C3A 179.1(3) . . . . ?
C8A N1A C2A C3A -4.6(5) . . . . ?
C1A N1A C2A C7A 0.0(3) . . . . ?
C8A N1A C2A C7A 176.2(2) . . . . ?
N1A C2A C3A C4A -179.5(3) . . . . ?
C7A C2A C3A C4A -0.5(4) . . . . ?
C2A C3A C4A C5A 1.6(5) . . . . ?
C3A C4A C5A C6A -1.1(5) . . . . ?
C4A C5A C6A C7A -0.6(4) . . . . ?
N1A C2A C7A N2A 0.0(3) . . . . ?
C3A C2A C7A N2A -179.3(3) . . . . ?
N1A C2A C7A C6A 178.0(2) . . . . ?
C3A C2A C7A C6A -1.2(4) . . . . ?
C1A N2A C7A C2A 0.1(3) . . . . ?
C12A N2A C7A C2A -177.3(4) . . . . ?
C12E N2A C7A C2A -176.8(10) . . . . ?
C1A N2A C7A C6A -177.7(3) . . . . ?
C12A N2A C7A C6A 4.9(5) . . . . ?
C12E N2A C7A C6A 5.5(11) . . . . ?
C5A C6A C7A C2A 1.8(4) . . . . ?
C5A C6A C7A N2A 179.2(3) . . . . ?
C1A N1A C8A C9A 98.0(3) . . . . ?
C2A N1A C8A C9A -77.5(3) . . . . ?
N1A C8A C9A C10A 173.2(3) . . . . ?
C8A C9A C10A C11A 177.7(3) . . . . ?
C1A N2A C12A C13A -105.2(4) . . . . ?
C7A N2A C12A C13A 71.6(5) . . . . ?
N2A C12A C13A C14A 173.9(4) . . . . ?
C12A C13A C14A C15A 177.6(5) . . . . ?
C1A N2A C12E C13E -104.5(13) . . . . ?
C7A N2A C12E C13E 72.0(17) . . . . ?
N2A C12E C13E C14E 172.2(14) . . . . ?
C12E C13E C14E C15E -171.1(17) . . . . ?
C7B N2B C1B N1B 1.7(3) . . . . ?
C12F N2B C1B N1B 179.0(7) . . . . ?
C12B N2B C1B N1B -173.0(4) . . . . ?
C7B N2B C1B Se2 -172.48(18) . . . . ?
C12F N2B C1B Se2 4.8(7) . . . . ?
C12B N2B C1B Se2 12.9(5) . . . . ?
C2B N1B C1B N2B -1.6(3) . . . . ?
C8B N1B C1B N2B 172.2(2) . . . . ?
C2B N1B C1B Se2 172.64(17) . . . . ?
C8B N1B C1B Se2 -13.5(3) . . . . ?
C1B N1B C2B C7B 0.9(3) . . . . ?
C8B N1B C2B C7B -172.9(2) . . . . ?
C1B N1B C2B C3B -176.8(3) . . . . ?
C8B N1B C2B C3B 9.3(4) . . . . ?
C7B C2B C3B C4B 0.5(4) . . . . ?
N1B C2B C3B C4B 178.0(3) . . . . ?
C2B C3B C4B C5B -0.1(4) . . . . ?
C3B C4B C5B C6B 0.0(4) . . . . ?
C4B C5B C6B C7B -0.2(4) . . . . ?
C1B N2B C7B C2B -1.1(3) . . . . ?
C12F N2B C7B C2B -178.5(6) . . . . ?
C12B N2B C7B C2B 173.6(4) . . . . ?
C1B N2B C7B C6B 177.7(3) . . . . ?
C12F N2B C7B C6B 0.2(7) . . . . ?
C12B N2B C7B C6B -7.7(6) . . . . ?
C3B C2B C7B N2B 178.1(2) . . . . ?
N1B C2B C7B N2B 0.1(3) . . . . ?
C3B C2B C7B C6B -0.8(4) . . . . ?
N1B C2B C7B C6B -178.8(2) . . . . ?
C5B C6B C7B N2B -177.9(3) . . . . ?
C5B C6B C7B C2B 0.6(4) . . . . ?
C1B N1B C8B C9B 89.3(3) . . . . ?
C2B N1B C8B C9B -97.9(3) . . . . ?
N1B C8B C9B C10B -172.0(3) . . . . ?
C8B C9B C10B C11B 64.4(4) . . . . ?
C1B N2B C12B C13B 80.4(8) . . . . ?
C7B N2B C12B C13B -93.4(8) . . . . ?
N2B C12B C13B C14B -176.9(6) . . . . ?
C12B C13B C14B C15B -73.2(9) . . . . ?
C1B N2B C12F C13F 105.0(10) . . . . ?
C7B N2B C12F C13F -78.1(12) . . . . ?
N2B C12F C13F C14F -174.4(10) . . . . ?
C12F C13F C14F C15F 171.9(12) . . . . ?
C7C N2C C1C N1C -1.0(3) . . . . ?
C12C N2C C1C N1C 173.4(2) . . . . ?
C7C N2C C1C Se3 172.28(17) . . . . ?
C12C N2C C1C Se3 -13.4(3) . . . . ?
C2C N1C C1C N2C 0.8(3) . . . . ?
C8C N1C C1C N2C -173.9(2) . . . . ?
C2C N1C C1C Se3 -172.37(17) . . . . ?
C8C N1C C1C Se3 12.9(3) . . . . ?
C1C N1C C2C C3C 177.8(3) . . . . ?
C8C N1C C2C C3C -7.5(4) . . . . ?
C1C N1C C2C C7C -0.4(3) . . . . ?
C8C N1C C2C C7C 174.4(2) . . . . ?
N1C C2C C3C C4C -177.7(3) . . . . ?
C7C C2C C3C C4C 0.2(4) . . . . ?
C2C C3C C4C C5C 0.2(4) . . . . ?
C3C C4C C5C C6C -0.6(4) . . . . ?
C4C C5C C6C C7C 0.6(4) . . . . ?
C5C C6C C7C N2C 177.7(3) . . . . ?
C5C C6C C7C C2C -0.2(4) . . . . ?
C1C N2C C7C C6C -177.5(3) . . . . ?
C12C N2C C7C C6C 8.1(4) . . . . ?
C1C N2C C7C C2C 0.7(3) . . . . ?
C12C N2C C7C C2C -173.7(2) . . . . ?
N1C C2C C7C C6C 178.2(2) . . . . ?
C3C C2C C7C C6C -0.1(4) . . . . ?
N1C C2C C7C N2C -0.2(3) . . . . ?
C3C C2C C7C N2C -178.5(2) . . . . ?
C1C N1C C8C C9C 81.2(3) . . . . ?
C2C N1C C8C C9C -92.7(3) . . . . ?
N1C C8C C9C C10C -175.4(3) . . . . ?
C8C C9C C10C C11C -73.1(4) . . . . ?
C1C N2C C12C C13C 89.6(3) . . . . ?
C7C N2C C12C C13C -97.0(3) . . . . ?
N2C C12C C13C C14C 174.9(2) . . . . ?
C12C C13C C14C C15C -179.6(3) . . . . ?
C2D N1D C1D N2D 0.5(3) . . . . ?
C8D N1D C1D N2D 175.1(4) . . . . ?
C8H N1D C1D N2D 177.4(8) . . . . ?
C2D N1D C1D Se4 -177.78(19) . . . . ?
C8D N1D C1D Se4 -3.2(5) . . . . ?
C8H N1D C1D Se4 -0.9(8) . . . . ?
C7D N2D C1D N1D -1.1(3) . . . . ?
C12H N2D C1D N1D -177.5(9) . . . . ?
C12D N2D C1D N1D -176.4(4) . . . . ?
C7D N2D C1D Se4 177.20(19) . . . . ?
C12H N2D C1D Se4 0.8(10) . . . . ?
C12D N2D C1D Se4 1.9(5) . . . . ?
Se3 Se4 C1D N1D -94.3(2) . . . . ?
Cl33 Se4 C1D N1D 81.7(2) . . . . ?
Se3 Se4 C1D N2D 87.7(2) . . . . ?
Cl33 Se4 C1D N2D -96.3(2) . . . . ?
C1D N1D C2D C7D 0.3(3) . . . . ?
C8D N1D C2D C7D -174.7(4) . . . . ?
C8H N1D C2D C7D -176.2(9) . . . . ?
C1D N1D C2D C3D -178.0(3) . . . . ?
C8D N1D C2D C3D 7.0(5) . . . . ?
C8H N1D C2D C3D 5.5(10) . . . . ?
C7D C2D C3D C4D 1.8(4) . . . . ?
N1D C2D C3D C4D 179.8(3) . . . . ?
C2D C3D C4D C5D -0.6(5) . . . . ?
C3D C4D C5D C6D -0.7(5) . . . . ?
C4D C5D C6D C7D 0.8(5) . . . . ?
N1D C2D C7D N2D -1.0(3) . . . . ?
C3D C2D C7D N2D 177.5(3) . . . . ?
N1D C2D C7D C6D 179.8(3) . . . . ?
C3D C2D C7D C6D -1.7(4) . . . . ?
C1D N2D C7D C2D 1.3(3) . . . . ?
C12H N2D C7D C2D 178.3(8) . . . . ?
C12D N2D C7D C2D 176.5(5) . . . . ?
C1D N2D C7D C6D -179.6(3) . . . . ?
C12H N2D C7D C6D -2.6(9) . . . . ?
C12D N2D C7D C6D -4.4(6) . . . . ?
C5D C6D C7D C2D 0.4(4) . . . . ?
C5D C6D C7D N2D -178.6(3) . . . . ?
C1D N1D C8D C9D -102.3(5) . . . . ?
C2D N1D C8D C9D 71.7(6) . . . . ?
N1D C8D C9D C10D 175.5(5) . . . . ?
C8D C9D C10D C11D 177.7(6) . . . . ?
C1D N1D C8H C9H -101.4(14) . . . . ?
C2D N1D C8H C9H 74.7(17) . . . . ?
N1D C8H C9H C10H 171.3(14) . . . . ?
C8H C9H C10H C11H -173.2(17) . . . . ?
C1D N2D C12D C13D 98.6(6) . . . . ?
C7D N2D C12D C13D -75.8(7) . . . . ?
N2D C12D C13D C14D 169.7(6) . . . . ?
C12D C13D C14D C15D 176.4(7) . . . . ?
C1D N2D C12H C13H 100.5(13) . . . . ?
C7D N2D C12H C13H -75.6(14) . . . . ?
N2D C12H C13H C14H 177.2(14) . . . . ?
C12H C13H C14H C15H -177.8(16) . . . . ?

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
C8A H8AB Cl13 0.99 2.82 3.799(3) 172.2 .
C12A H12B Se1 0.99 2.93 3.407(6) 110.9 .
C13A H13B Cl23 0.99 2.93 3.858(6) 156.5 .
C12E H12D Se1 0.99 2.65 3.22(2) 116.4 .
C13E H13D Cl23 0.99 2.68 3.61(2) 157.0 .
C6B H6BA Cl24 0.95 2.87 3.727(3) 150.5 2_546
C8B H8BA Cl10 0.99 2.74 3.528(3) 136.9 .
C12B H12G Se1 0.99 2.95 3.682(9) 131.8 .
C12B H12H Cl24 0.99 2.91 3.902(11) 177.0 2_546
C12F H12I Se1 0.99 2.91 3.591(13) 126.4 .
C12F H12I Se2 0.99 2.86 3.367(16) 112.6 .
C12F H12J Cl24 0.99 2.91 3.815(17) 151.9 2_546
C3C H3CA Cl34 0.95 2.90 3.757(3) 150.7 2_645
C6C H6CA Cl12 0.95 2.84 3.690(3) 148.8 4_575
C8C H8CA Se4 0.99 2.93 3.669(3) 131.8 .
C8C H8CB Cl34 0.99 2.92 3.910(3) 178.1 2_645
C12C H12E Cl10 0.99 2.83 3.594(3) 134.4 .
C8D H8DB Se4 0.99 2.93 3.404(8) 110.2 .
C9D H9DB Cl33 0.99 2.95 3.893(7) 159.8 .
C8H H8HA Se4 0.99 2.74 3.26(2) 113.3 .
C8H H8HA N1C 0.99 2.67 3.57(2) 150.2 .
C9H H9HB Cl33 0.99 2.73 3.69(2) 163.0 .
C12D H12L Cl14 0.99 2.84 3.831(9) 176.6 .
C13D H13L Cl33 0.99 2.98 3.623(8) 123.4 3_666
C12H H12M Se4 0.99 3.02 3.442(19) 107.1 .
C12H H12N Cl14 0.99 2.71 3.69(2) 170.6 .

_refine_diff_density_max         1.835
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.105

####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1418130'
_audit_update_record             
;
2015-08-11 deposited with the CCDC.
2016-06-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H36 N4 Se2, Cl4 Fe, Cl'
_chemical_formula_sum            'C26 H36 Cl5 Fe N4 Se2'
_chemical_formula_weight         795.61

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'
Fe Fe -1.1336 3.1974 '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'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   12.2900(5)
_cell_length_b                   9.4850(4)
_cell_length_c                   28.4945(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.909(4)
_cell_angle_gamma                90.00
_cell_volume                     3313.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5925
_cell_measurement_theta_min      3.1065
_cell_measurement_theta_max      75.4710

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.3755
_exptl_crystal_size_mid          0.2542
_exptl_crystal_size_min          0.0831
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1596
_exptl_absorpt_coefficient_mu    10.049
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.126
_exptl_absorpt_correction_T_max  0.485
_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            11955
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         75.66
_reflns_number_total             6640
_reflns_number_gt                5658
_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)+(0.0627P)²+13.3358P] 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         6640
_refine_ls_number_parameters     351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1365
_refine_ls_wR_factor_gt          0.1309
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_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 0.57753(4) 0.53796(5) 0.558299(15) 0.01766(13) Uani 1 1 d . . .
Se2 Se 0.49019(4) 0.75181(5) 0.583101(15) 0.01823(13) Uani 1 1 d . . .
Fe Fe 0.80241(6) 0.35282(9) 0.82790(3) 0.02474(19) Uani 1 1 d . . .
Cl Cl 0.66073(9) 0.30400(12) 0.51381(4) 0.0239(2) Uani 1 1 d . . .
Cl1 Cl 0.79266(11) 0.13854(14) 0.85647(5) 0.0330(3) Uani 1 1 d . . .
Cl2 Cl 0.64512(10) 0.45953(13) 0.83873(4) 0.0308(3) Uani 1 1 d . . .
Cl3 Cl 0.82953(12) 0.34094(16) 0.75264(4) 0.0374(3) Uani 1 1 d . . .
Cl4 Cl 0.93290(12) 0.47696(17) 0.86397(5) 0.0423(3) Uani 1 1 d . . .
N1A N 0.7233(3) 0.6966(4) 0.50313(13) 0.0195(7) Uani 1 1 d . . .
N2A N 0.8082(3) 0.6002(4) 0.56536(14) 0.0206(8) Uani 1 1 d . . .
C1A C 0.7108(3) 0.6187(5) 0.54130(16) 0.0183(8) Uani 1 1 d . . .
C2A C 0.8324(4) 0.7303(5) 0.50117(17) 0.0235(9) Uani 1 1 d . . .
C3A C 0.8881(4) 0.8126(6) 0.46969(18) 0.0296(11) Uani 1 1 d . . .
H3AA H 0.8512 0.8565 0.4432 0.036 Uiso 1 1 calc R . .
C4A C 0.9988(5) 0.8266(7) 0.4791(2) 0.0366(13) Uani 1 1 d . . .
H4AA H 1.0388 0.8825 0.4586 0.044 Uiso 1 1 calc R . .
C5A C 1.0547(4) 0.7615(7) 0.5177(2) 0.0373(13) Uani 1 1 d . . .
H5AA H 1.1314 0.7736 0.5225 0.045 Uiso 1 1 calc R . .
C6A C 1.0009(4) 0.6801(6) 0.54901(18) 0.0302(11) Uani 1 1 d . . .
H6AA H 1.0387 0.6348 0.5750 0.036 Uiso 1 1 calc R . .
C7A C 0.8876(4) 0.6680(5) 0.54040(16) 0.0241(10) Uani 1 1 d . . .
C8A C 0.6339(4) 0.7348(5) 0.46729(16) 0.0223(9) Uani 1 1 d . . .
H8AA H 0.5646 0.6949 0.4781 0.027 Uiso 1 1 calc R . .
C9A C 0.6202(5) 0.8953(5) 0.46438(19) 0.0313(11) Uani 1 1 d . . .
H9AA H 0.6157 0.9339 0.4961 0.047 Uiso 1 1 calc R . .
H9AB H 0.5533 0.9181 0.4452 0.047 Uiso 1 1 calc R . .
H9AC H 0.6830 0.9367 0.4500 0.047 Uiso 1 1 calc R . .
C10A C 0.6549(5) 0.6636(6) 0.42032(17) 0.0307(11) Uani 1 1 d . . .
H10A H 0.6629 0.5617 0.4251 0.046 Uiso 1 1 calc R . .
H10B H 0.7219 0.7017 0.4085 0.046 Uiso 1 1 calc R . .
H10C H 0.5934 0.6820 0.3974 0.046 Uiso 1 1 calc R . .
C11A C 0.8274(4) 0.5228(5) 0.61064(17) 0.0258(10) Uani 1 1 d . . .
H11A H 0.7548 0.4942 0.6213 0.031 Uiso 1 1 calc R . .
C12A C 0.8928(5) 0.3889(6) 0.6035(2) 0.0395(14) Uani 1 1 d . . .
H12A H 0.8547 0.3306 0.5793 0.059 Uiso 1 1 calc R . .
H12B H 0.9007 0.3362 0.6331 0.059 Uiso 1 1 calc R . .
H12C H 0.9652 0.4140 0.5936 0.059 Uiso 1 1 calc R . .
C13A C 0.8824(4) 0.6187(6) 0.64880(17) 0.0296(11) Uani 1 1 d . . .
H13A H 0.8437 0.7090 0.6491 0.044 Uiso 1 1 calc R . .
H13B H 0.9585 0.6350 0.6420 0.044 Uiso 1 1 calc R . .
H13C H 0.8800 0.5731 0.6796 0.044 Uiso 1 1 calc R . .
N1B N 0.6530(3) 0.8921(4) 0.64434(13) 0.0203(8) Uani 1 1 d . . .
N2B N 0.5818(3) 0.7106(4) 0.67958(13) 0.0195(8) Uani 1 1 d . . .
C1B C 0.5796(3) 0.7874(5) 0.63964(15) 0.0172(8) Uani 1 1 d . . .
C2B C 0.7066(4) 0.8815(5) 0.68881(16) 0.0196(9) Uani 1 1 d . . .
C3B C 0.7946(4) 0.9580(5) 0.71056(18) 0.0269(10) Uani 1 1 d . . .
H3BA H 0.8256 1.0362 0.6955 0.032 Uiso 1 1 calc R . .
C4B C 0.8339(4) 0.9143(6) 0.75468(18) 0.0309(11) Uani 1 1 d . . .
H4BA H 0.8932 0.9633 0.7704 0.037 Uiso 1 1 calc R . .
C5B C 0.7877(5) 0.7990(6) 0.77668(18) 0.0321(11) Uani 1 1 d . . .
H5BA H 0.8164 0.7721 0.8072 0.039 Uiso 1 1 calc R . .
C6B C 0.7017(4) 0.7230(6) 0.75560(17) 0.0277(10) Uani 1 1 d . . .
H6BA H 0.6711 0.6447 0.7708 0.033 Uiso 1 1 calc R . .
C7B C 0.6623(4) 0.7670(5) 0.71105(16) 0.0218(9) Uani 1 1 d . . .
C8B C 0.6665(4) 1.0077(5) 0.61005(15) 0.0201(9) Uani 1 1 d . . .
H8BA H 0.6125 0.9905 0.5828 0.024 Uiso 1 1 calc R . .
C9B C 0.7792(4) 1.0052(5) 0.59086(18) 0.0266(10) Uani 1 1 d . . .
H9BA H 0.7929 0.9116 0.5780 0.040 Uiso 1 1 calc R . .
H9BB H 0.8345 1.0263 0.6163 0.040 Uiso 1 1 calc R . .
H9BC H 0.7825 1.0761 0.5660 0.040 Uiso 1 1 calc R . .
C10B C 0.6370(4) 1.1486(5) 0.63154(18) 0.0261(10) Uani 1 1 d . . .
H10D H 0.5645 1.1421 0.6437 0.039 Uiso 1 1 calc R . .
H10E H 0.6368 1.2223 0.6074 0.039 Uiso 1 1 calc R . .
H10F H 0.6909 1.1721 0.6573 0.039 Uiso 1 1 calc R . .
C11B C 0.5041(4) 0.5958(5) 0.68869(16) 0.0225(9) Uani 1 1 d . . .
H11B H 0.4490 0.5925 0.6612 0.027 Uiso 1 1 calc R . .
C12B C 0.5615(5) 0.4530(5) 0.69131(18) 0.0290(11) Uani 1 1 d . . .
H12D H 0.5987 0.4374 0.6624 0.044 Uiso 1 1 calc R . .
H12E H 0.5076 0.3782 0.6948 0.044 Uiso 1 1 calc R . .
H12F H 0.6150 0.4516 0.7184 0.044 Uiso 1 1 calc R . .
C13B C 0.4425(4) 0.6257(6) 0.73232(17) 0.0268(10) Uani 1 1 d . . .
H13D H 0.4093 0.7195 0.7297 0.040 Uiso 1 1 calc R . .
H13E H 0.4933 0.6221 0.7603 0.040 Uiso 1 1 calc R . .
H13F H 0.3854 0.5547 0.7350 0.040 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
Se1 C1A 1.901(4) . ?
Se1 Se2 2.4227(6) . ?
Se2 C1B 1.917(4) . ?
Fe Cl4 2.1886(16) . ?
Fe Cl3 2.1954(15) . ?
Fe Cl1 2.1957(15) . ?
Fe Cl2 2.2222(15) . ?
N1A C1A 1.333(6) . ?
N1A C2A 1.383(6) . ?
N1A C8A 1.492(6) . ?
N2A C1A 1.349(6) . ?
N2A C7A 1.402(6) . ?
N2A C11A 1.490(6) . ?
C2A C7A 1.398(7) . ?
C2A C3A 1.402(7) . ?
C3A C4A 1.375(8) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.400(9) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.382(8) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.402(7) . ?
C6A H6AA 0.9500 . ?
C8A C9A 1.534(7) . ?
C8A C10A 1.537(6) . ?
C8A H8AA 1.0000 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A C12A 1.524(7) . ?
C11A C13A 1.538(7) . ?
C11A H11A 1.0000 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
N1B C1B 1.342(6) . ?
N1B C2B 1.391(6) . ?
N1B C8B 1.486(6) . ?
N2B C1B 1.350(6) . ?
N2B C7B 1.396(6) . ?
N2B C11B 1.483(6) . ?
C2B C7B 1.387(7) . ?
C2B C3B 1.411(7) . ?
C3B C4B 1.379(7) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.400(8) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.382(8) . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.392(7) . ?
C6B H6BA 0.9500 . ?
C8B C9B 1.523(6) . ?
C8B C10B 1.524(6) . ?
C8B H8BA 1.0000 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B C13B 1.525(6) . ?
C11B C12B 1.527(7) . ?
C11B H11B 1.0000 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 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
C1A Se1 Se2 98.27(14) . . ?
C1B Se2 Se1 98.77(13) . . ?
Cl4 Fe Cl3 109.34(7) . . ?
Cl4 Fe Cl1 112.37(6) . . ?
Cl3 Fe Cl1 109.30(6) . . ?
Cl4 Fe Cl2 107.83(7) . . ?
Cl3 Fe Cl2 110.52(6) . . ?
Cl1 Fe Cl2 107.46(6) . . ?
C1A N1A C2A 109.1(4) . . ?
C1A N1A C8A 124.9(4) . . ?
C2A N1A C8A 125.9(4) . . ?
C1A N2A C7A 107.9(4) . . ?
C1A N2A C11A 126.0(4) . . ?
C7A N2A C11A 126.2(4) . . ?
N1A C1A N2A 109.8(4) . . ?
N1A C1A Se1 125.5(3) . . ?
N2A C1A Se1 124.6(3) . . ?
N1A C2A C7A 106.8(4) . . ?
N1A C2A C3A 132.1(5) . . ?
C7A C2A C3A 121.0(5) . . ?
C4A C3A C2A 116.6(5) . . ?
C4A C3A H3AA 121.7 . . ?
C2A C3A H3AA 121.7 . . ?
C3A C4A C5A 122.5(5) . . ?
C3A C4A H4AA 118.8 . . ?
C5A C4A H4AA 118.8 . . ?
C6A C5A C4A 121.5(5) . . ?
C6A C5A H5AA 119.2 . . ?
C4A C5A H5AA 119.2 . . ?
C5A C6A C7A 116.5(5) . . ?
C5A C6A H6AA 121.8 . . ?
C7A C6A H6AA 121.8 . . ?
C2A C7A N2A 106.4(4) . . ?
C2A C7A C6A 121.8(5) . . ?
N2A C7A C6A 131.8(5) . . ?
N1A C8A C9A 110.5(4) . . ?
N1A C8A C10A 109.3(4) . . ?
C9A C8A C10A 114.4(4) . . ?
N1A C8A H8AA 107.4 . . ?
C9A C8A H8AA 107.4 . . ?
C10A C8A H8AA 107.4 . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8A C10A H10A 109.5 . . ?
C8A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C8A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
N2A C11A C12A 110.5(4) . . ?
N2A C11A C13A 110.9(4) . . ?
C12A C11A C13A 112.1(4) . . ?
N2A C11A H11A 107.7 . . ?
C12A C11A H11A 107.7 . . ?
C13A C11A H11A 107.7 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11A C13A H13A 109.5 . . ?
C11A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C11A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C1B N1B C2B 108.1(4) . . ?
C1B N1B C8B 125.8(4) . . ?
C2B N1B C8B 125.8(4) . . ?
C1B N2B C7B 107.9(4) . . ?
C1B N2B C11B 124.6(4) . . ?
C7B N2B C11B 127.3(4) . . ?
N1B C1B N2B 109.9(4) . . ?
N1B C1B Se2 123.9(3) . . ?
N2B C1B Se2 126.2(3) . . ?
C7B C2B N1B 107.3(4) . . ?
C7B C2B C3B 121.0(4) . . ?
N1B C2B C3B 131.6(4) . . ?
C4B C3B C2B 117.2(5) . . ?
C4B C3B H3BA 121.4 . . ?
C2B C3B H3BA 121.4 . . ?
C3B C4B C5B 121.0(5) . . ?
C3B C4B H4BA 119.5 . . ?
C5B C4B H4BA 119.5 . . ?
C6B C5B C4B 122.3(5) . . ?
C6B C5B H5BA 118.8 . . ?
C4B C5B H5BA 118.8 . . ?
C5B C6B C7B 116.6(5) . . ?
C5B C6B H6BA 121.7 . . ?
C7B C6B H6BA 121.7 . . ?
C2B C7B C6B 121.9(5) . . ?
C2B C7B N2B 106.8(4) . . ?
C6B C7B N2B 131.2(5) . . ?
N1B C8B C9B 111.7(4) . . ?
N1B C8B C10B 110.1(4) . . ?
C9B C8B C10B 113.9(4) . . ?
N1B C8B H8BA 106.9 . . ?
C9B C8B H8BA 106.9 . . ?
C10B C8B H8BA 106.9 . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C8B C10B H10D 109.5 . . ?
C8B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C8B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N2B C11B C13B 111.5(4) . . ?
N2B C11B C12B 111.0(4) . . ?
C13B C11B C12B 112.2(4) . . ?
N2B C11B H11B 107.2 . . ?
C13B C11B H11B 107.2 . . ?
C12B C11B H11B 107.2 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C11B C13B H13D 109.5 . . ?
C11B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C11B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 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
C1A Se1 Se2 C1B -70.08(19) . . . . ?
C2A N1A C1A N2A 0.7(5) . . . . ?
C8A N1A C1A N2A 177.9(4) . . . . ?
C2A N1A C1A Se1 -176.8(3) . . . . ?
C8A N1A C1A Se1 0.5(6) . . . . ?
C7A N2A C1A N1A -1.4(5) . . . . ?
C11A N2A C1A N1A 178.1(4) . . . . ?
C7A N2A C1A Se1 176.1(3) . . . . ?
C11A N2A C1A Se1 -4.4(6) . . . . ?
Se2 Se1 C1A N1A -73.3(4) . . . . ?
Se2 Se1 C1A N2A 109.7(4) . . . . ?
C1A N1A C2A C7A 0.3(5) . . . . ?
C8A N1A C2A C7A -177.0(4) . . . . ?
C1A N1A C2A C3A -177.6(5) . . . . ?
C8A N1A C2A C3A 5.2(8) . . . . ?
N1A C2A C3A C4A 178.5(5) . . . . ?
C7A C2A C3A C4A 0.9(8) . . . . ?
C2A C3A C4A C5A 0.7(9) . . . . ?
C3A C4A C5A C6A -0.7(9) . . . . ?
C4A C5A C6A C7A -0.8(8) . . . . ?
N1A C2A C7A N2A -1.1(5) . . . . ?
C3A C2A C7A N2A 177.1(4) . . . . ?
N1A C2A C7A C6A 179.3(4) . . . . ?
C3A C2A C7A C6A -2.6(8) . . . . ?
C1A N2A C7A C2A 1.5(5) . . . . ?
C11A N2A C7A C2A -177.9(4) . . . . ?
C1A N2A C7A C6A -178.9(5) . . . . ?
C11A N2A C7A C6A 1.6(8) . . . . ?
C5A C6A C7A C2A 2.4(8) . . . . ?
C5A C6A C7A N2A -177.1(5) . . . . ?
C1A N1A C8A C9A 119.3(5) . . . . ?
C2A N1A C8A C9A -63.9(6) . . . . ?
C1A N1A C8A C10A -113.9(5) . . . . ?
C2A N1A C8A C10A 62.9(6) . . . . ?
C1A N2A C11A C12A 112.7(5) . . . . ?
C7A N2A C11A C12A -68.0(6) . . . . ?
C1A N2A C11A C13A -122.3(5) . . . . ?
C7A N2A C11A C13A 57.0(6) . . . . ?
C2B N1B C1B N2B 1.1(5) . . . . ?
C8B N1B C1B N2B -173.0(4) . . . . ?
C2B N1B C1B Se2 -176.8(3) . . . . ?
C8B N1B C1B Se2 9.0(6) . . . . ?
C7B N2B C1B N1B -1.3(5) . . . . ?
C11B N2B C1B N1B 173.5(4) . . . . ?
C7B N2B C1B Se2 176.5(3) . . . . ?
C11B N2B C1B Se2 -8.6(6) . . . . ?
Se1 Se2 C1B N1B 108.1(4) . . . . ?
Se1 Se2 C1B N2B -69.5(4) . . . . ?
C1B N1B C2B C7B -0.5(5) . . . . ?
C8B N1B C2B C7B 173.7(4) . . . . ?
C1B N1B C2B C3B 175.4(5) . . . . ?
C8B N1B C2B C3B -10.4(8) . . . . ?
C7B C2B C3B C4B -0.3(7) . . . . ?
N1B C2B C3B C4B -175.7(5) . . . . ?
C2B C3B C4B C5B -0.1(8) . . . . ?
C3B C4B C5B C6B 0.4(9) . . . . ?
C4B C5B C6B C7B -0.3(8) . . . . ?
N1B C2B C7B C6B 176.8(4) . . . . ?
C3B C2B C7B C6B 0.4(7) . . . . ?
N1B C2B C7B N2B -0.3(5) . . . . ?
C3B C2B C7B N2B -176.7(4) . . . . ?
C5B C6B C7B C2B -0.1(8) . . . . ?
C5B C6B C7B N2B 176.2(5) . . . . ?
C1B N2B C7B C2B 1.0(5) . . . . ?
C11B N2B C7B C2B -173.6(4) . . . . ?
C1B N2B C7B C6B -175.8(5) . . . . ?
C11B N2B C7B C6B 9.6(8) . . . . ?
C1B N1B C8B C9B -118.3(5) . . . . ?
C2B N1B C8B C9B 68.5(6) . . . . ?
C1B N1B C8B C10B 114.1(5) . . . . ?
C2B N1B C8B C10B -59.0(6) . . . . ?
C1B N2B C11B C13B -121.1(5) . . . . ?
C7B N2B C11B C13B 52.7(6) . . . . ?
C1B N2B C11B C12B 112.9(5) . . . . ?
C7B N2B C11B C12B -73.3(6) . . . . ?

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
C6A H6AA Cl1 0.95 2.75 3.593(5) 148.5 2_756
C8A H8AA Cl 1.00 2.79 3.716(5) 153.4 3_666
C6B H6BA Cl2 0.95 2.65 3.545(5) 157.2 .

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.046
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.127
####################################################################### 
# 
# 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_12
_database_code_depnum_ccdc_archive 'CCDC 1418131'
_audit_update_record             
;
2016-06-18 deposited with the CCDC.
2016-06-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H36 N4 Se2, Br4 Fe, Br '
_chemical_formula_sum            'C26 H36 Br5 Fe N4 Se2'
_chemical_formula_weight         1017.91

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'
Fe Fe -1.1336 3.1974 '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'
Br Br -0.6763 1.2805 '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                   12.5421(2)
_cell_length_b                   9.47186(16)
_cell_length_c                   29.2362(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.3693(16)
_cell_angle_gamma                90.00
_cell_volume                     3470.20(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    11008
_cell_measurement_theta_min      3.0231
_cell_measurement_theta_max      75.5517

_exptl_crystal_description       'needle plate'
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.4037
_exptl_crystal_size_mid          0.0926
_exptl_crystal_size_min          0.0344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1956
_exptl_absorpt_coefficient_mu    12.801
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.106
_exptl_absorpt_correction_T_max  0.662
_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            23159
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         75.74
_reflns_number_total             7118
_reflns_number_gt                6453
_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)+(0.0373P)²+0.3085P] 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         7118
_refine_ls_number_parameters     351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0685
_refine_ls_wR_factor_gt          0.0662
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.003
_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
Br1 Br 0.83642(2) 0.29771(3) 0.490272(9) 0.02451(7) Uani 1 1 d . . .
Br11 Br 0.55621(3) 0.48986(4) 0.139248(13) 0.04416(9) Uani 1 1 d . . .
Br12 Br 0.66638(3) 0.33891(4) 0.251813(11) 0.03760(8) Uani 1 1 d . . .
Br13 Br 0.70122(3) 0.12921(4) 0.141829(11) 0.03526(8) Uani 1 1 d . . .
Br14 Br 0.85513(2) 0.47115(3) 0.159162(11) 0.03139(8) Uani 1 1 d . . .
Se1 Se 0.922029(19) 0.53773(3) 0.441518(8) 0.01851(7) Uani 1 1 d . . .
Se2 Se 1.00820(2) 0.75121(3) 0.415154(9) 0.01946(7) Uani 1 1 d . . .
Fe Fe 0.69270(3) 0.35525(5) 0.173359(15) 0.02652(10) Uani 1 1 d . . .
N1 N 0.78014(16) 0.6976(2) 0.49669(7) 0.0197(4) Uani 1 1 d . . .
N2 N 0.69594(16) 0.6026(2) 0.43646(7) 0.0207(4) Uani 1 1 d . . .
N3 N 0.84963(17) 0.8923(2) 0.35660(7) 0.0196(4) Uani 1 1 d . . .
N4 N 0.92039(17) 0.7099(2) 0.32222(7) 0.0212(4) Uani 1 1 d . . .
C1 C 0.79102(19) 0.6197(3) 0.45898(8) 0.0187(5) Uani 1 1 d . . .
C2 C 0.6724(2) 0.7332(3) 0.49916(9) 0.0226(5) Uani 1 1 d . . .
C3 C 0.6187(2) 0.8154(3) 0.53048(10) 0.0280(6) Uani 1 1 d . . .
H3A H 0.6550 0.8577 0.5562 0.034 Uiso 1 1 calc R . .
C4 C 0.5102(2) 0.8320(4) 0.52226(11) 0.0353(7) Uani 1 1 d . . .
H4A H 0.4710 0.8877 0.5428 0.042 Uiso 1 1 calc R . .
C5 C 0.4561(2) 0.7691(4) 0.48452(11) 0.0363(7) Uani 1 1 d . . .
H5A H 0.3813 0.7828 0.4802 0.044 Uiso 1 1 calc R . .
C6 C 0.5092(2) 0.6878(3) 0.45357(10) 0.0306(6) Uani 1 1 d . . .
H6A H 0.4726 0.6444 0.4282 0.037 Uiso 1 1 calc R . .
C7 C 0.6190(2) 0.6723(3) 0.46130(9) 0.0224(5) Uani 1 1 d . . .
C8 C 0.8665(2) 0.7357(3) 0.53067(9) 0.0226(5) Uani 1 1 d . . .
H8A H 0.9341 0.6942 0.5196 0.027 Uiso 1 1 calc R . .
C9 C 0.8461(2) 0.6668(3) 0.57669(10) 0.0310(6) Uani 1 1 d . . .
H9A H 0.8358 0.5651 0.5724 0.047 Uiso 1 1 calc R . .
H9B H 0.7820 0.7080 0.5894 0.047 Uiso 1 1 calc R . .
H9C H 0.9075 0.6832 0.5979 0.047 Uiso 1 1 calc R . .
C10 C 0.8822(2) 0.8946(3) 0.53287(10) 0.0308(6) Uani 1 1 d . . .
H10A H 0.8937 0.9310 0.5021 0.046 Uiso 1 1 calc R . .
H10B H 0.9445 0.9164 0.5530 0.046 Uiso 1 1 calc R . .
H10C H 0.8186 0.9389 0.5450 0.046 Uiso 1 1 calc R . .
C11 C 0.6768(2) 0.5239(3) 0.39280(9) 0.0250(5) Uani 1 1 d . . .
H11A H 0.7477 0.4913 0.3824 0.030 Uiso 1 1 calc R . .
C12 C 0.6099(3) 0.3932(3) 0.40094(12) 0.0381(7) Uani 1 1 d . . .
H12A H 0.6457 0.3343 0.4245 0.057 Uiso 1 1 calc R . .
H12B H 0.6012 0.3393 0.3724 0.057 Uiso 1 1 calc R . .
H12C H 0.5397 0.4216 0.4112 0.057 Uiso 1 1 calc R . .
C13 C 0.6285(2) 0.6196(3) 0.35564(10) 0.0296(6) Uani 1 1 d . . .
H13A H 0.6662 0.7102 0.3561 0.044 Uiso 1 1 calc R . .
H13B H 0.5529 0.6354 0.3612 0.044 Uiso 1 1 calc R . .
H13C H 0.6352 0.5747 0.3257 0.044 Uiso 1 1 calc R . .
C14 C 0.92149(19) 0.7863(3) 0.36103(9) 0.0197(5) Uani 1 1 d . . .
C15 C 0.7979(2) 0.8822(3) 0.31372(9) 0.0221(5) Uani 1 1 d . . .
C16 C 0.7132(2) 0.9592(3) 0.29327(10) 0.0261(5) Uani 1 1 d . . .
H16A H 0.6828 1.0378 0.3081 0.031 Uiso 1 1 calc R . .
C17 C 0.6761(2) 0.9152(4) 0.25060(10) 0.0336(6) Uani 1 1 d . . .
H17A H 0.6191 0.9652 0.2356 0.040 Uiso 1 1 calc R . .
C18 C 0.7204(3) 0.7986(4) 0.22879(10) 0.0342(7) Uani 1 1 d . . .
H18A H 0.6924 0.7716 0.1994 0.041 Uiso 1 1 calc R . .
C19 C 0.8039(2) 0.7217(3) 0.24876(10) 0.0298(6) Uani 1 1 d . . .
H19A H 0.8336 0.6427 0.2338 0.036 Uiso 1 1 calc R . .
C20 C 0.8422(2) 0.7661(3) 0.29197(9) 0.0230(5) Uani 1 1 d . . .
C21 C 0.8359(2) 1.0069(3) 0.39076(9) 0.0218(5) Uani 1 1 d . . .
H21A H 0.8884 0.9895 0.4168 0.026 Uiso 1 1 calc R . .
C22 C 0.7253(2) 1.0033(3) 0.40995(10) 0.0276(6) Uani 1 1 d . . .
H22A H 0.7105 0.9082 0.4213 0.041 Uiso 1 1 calc R . .
H22B H 0.6721 1.0283 0.3858 0.041 Uiso 1 1 calc R . .
H22C H 0.7218 1.0711 0.4352 0.041 Uiso 1 1 calc R . .
C23 C 0.8640(2) 1.1486(3) 0.36948(10) 0.0274(6) Uani 1 1 d . . .
H23A H 0.9345 1.1424 0.3564 0.041 Uiso 1 1 calc R . .
H23B H 0.8649 1.2221 0.3931 0.041 Uiso 1 1 calc R . .
H23C H 0.8106 1.1724 0.3453 0.041 Uiso 1 1 calc R . .
C24 C 0.9966(2) 0.5948(3) 0.31243(9) 0.0237(5) Uani 1 1 d . . .
H24A H 1.0500 0.5905 0.3388 0.028 Uiso 1 1 calc R . .
C25 C 0.9397(3) 0.4523(3) 0.30995(11) 0.0337(6) Uani 1 1 d . . .
H25A H 0.9026 0.4363 0.3383 0.051 Uiso 1 1 calc R . .
H25B H 0.9922 0.3770 0.3060 0.051 Uiso 1 1 calc R . .
H25C H 0.8879 0.4520 0.2839 0.051 Uiso 1 1 calc R . .
C26 C 1.0575(2) 0.6268(3) 0.26966(10) 0.0300(6) Uani 1 1 d . . .
H26A H 1.0854 0.7233 0.2714 0.045 Uiso 1 1 calc R . .
H26B H 1.0094 0.6173 0.2426 0.045 Uiso 1 1 calc R . .
H26C H 1.1169 0.5602 0.2675 0.045 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
Br1 Se1 2.9119(4) . ?
Br11 Fe 2.3258(5) . ?
Br12 Fe 2.3359(5) . ?
Br13 Fe 2.3352(6) . ?
Br14 Fe 2.3659(5) . ?
Se1 C1 1.906(2) . ?
Se1 Se2 2.4330(4) . ?
Se2 C14 1.912(3) . ?
Se2 Br1 3.3484(4) 3_766 ?
N1 C1 1.338(3) . ?
N1 C2 1.397(3) . ?
N1 C8 1.484(3) . ?
N2 C1 1.348(3) . ?
N2 C7 1.397(3) . ?
N2 C11 1.489(3) . ?
N3 C14 1.352(3) . ?
N3 C15 1.391(3) . ?
N3 C21 1.490(3) . ?
N4 C14 1.345(3) . ?
N4 C20 1.398(3) . ?
N4 C24 1.486(3) . ?
C2 C7 1.395(4) . ?
C2 C3 1.396(4) . ?
C3 C4 1.381(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.404(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.380(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.395(4) . ?
C6 H6A 0.9500 . ?
C8 C10 1.519(4) . ?
C8 C9 1.526(4) . ?
C8 H8A 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.520(4) . ?
C11 C13 1.521(4) . ?
C11 H11A 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 C20 1.397(4) . ?
C15 C16 1.402(4) . ?
C16 C17 1.377(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.401(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.385(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.398(4) . ?
C19 H19A 0.9500 . ?
C21 C22 1.518(4) . ?
C21 C23 1.527(4) . ?
C21 H21A 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.522(4) . ?
C24 C25 1.528(4) . ?
C24 H24A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Se1 Se2 98.35(7) . . ?
C1 Se1 Br1 81.24(7) . . ?
Se2 Se1 Br1 168.964(13) . . ?
C14 Se2 Se1 99.31(7) . . ?
C14 Se2 Br1 177.83(8) . 3_766 ?
Se1 Se2 Br1 82.783(10) . 3_766 ?
Br11 Fe Br13 112.22(2) . . ?
Br11 Fe Br12 109.03(2) . . ?
Br13 Fe Br12 109.72(2) . . ?
Br11 Fe Br14 107.11(2) . . ?
Br13 Fe Br14 107.60(2) . . ?
Br12 Fe Br14 111.14(2) . . ?
C1 N1 C2 107.9(2) . . ?
C1 N1 C8 126.1(2) . . ?
C2 N1 C8 126.0(2) . . ?
C1 N2 C7 107.8(2) . . ?
C1 N2 C11 125.9(2) . . ?
C7 N2 C11 126.3(2) . . ?
C14 N3 C15 108.6(2) . . ?
C14 N3 C21 124.9(2) . . ?
C15 N3 C21 126.3(2) . . ?
C14 N4 C20 108.1(2) . . ?
C14 N4 C24 124.9(2) . . ?
C20 N4 C24 126.7(2) . . ?
N1 C1 N2 110.5(2) . . ?
N1 C1 Se1 124.31(18) . . ?
N2 C1 Se1 125.10(19) . . ?
C7 C2 C3 121.5(3) . . ?
C7 C2 N1 107.0(2) . . ?
C3 C2 N1 131.5(3) . . ?
C4 C3 C2 116.6(3) . . ?
C4 C3 H3A 121.7 . . ?
C2 C3 H3A 121.7 . . ?
C3 C4 C5 121.9(3) . . ?
C3 C4 H4A 119.0 . . ?
C5 C4 H4A 119.0 . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C5 C6 C7 116.9(3) . . ?
C5 C6 H6A 121.5 . . ?
C7 C6 H6A 121.5 . . ?
C6 C7 C2 121.6(3) . . ?
C6 C7 N2 131.6(3) . . ?
C2 C7 N2 106.8(2) . . ?
N1 C8 C10 111.1(2) . . ?
N1 C8 C9 110.0(2) . . ?
C10 C8 C9 114.3(2) . . ?
N1 C8 H8A 107.0 . . ?
C10 C8 H8A 107.0 . . ?
C9 C8 H8A 107.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 110.1(2) . . ?
N2 C11 C13 111.0(2) . . ?
C12 C11 C13 113.0(2) . . ?
N2 C11 H11A 107.5 . . ?
C12 C11 H11A 107.5 . . ?
C13 C11 H11A 107.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 N3 109.6(2) . . ?
N4 C14 Se2 126.18(19) . . ?
N3 C14 Se2 124.24(19) . . ?
N3 C15 C20 106.5(2) . . ?
N3 C15 C16 131.7(3) . . ?
C20 C15 C16 121.6(3) . . ?
C17 C16 C15 116.8(3) . . ?
C17 C16 H16A 121.6 . . ?
C15 C16 H16A 121.6 . . ?
C16 C17 C18 121.7(3) . . ?
C16 C17 H17A 119.2 . . ?
C18 C17 H17A 119.2 . . ?
C19 C18 C17 122.0(3) . . ?
C19 C18 H18A 119.0 . . ?
C17 C18 H18A 119.0 . . ?
C18 C19 C20 116.6(3) . . ?
C18 C19 H19A 121.7 . . ?
C20 C19 H19A 121.7 . . ?
C15 C20 C19 121.3(3) . . ?
C15 C20 N4 107.1(2) . . ?
C19 C20 N4 131.5(3) . . ?
N3 C21 C22 111.4(2) . . ?
N3 C21 C23 109.4(2) . . ?
C22 C21 C23 113.6(2) . . ?
N3 C21 H21A 107.4 . . ?
C22 C21 H21A 107.4 . . ?
C23 C21 H21A 107.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 C26 111.2(2) . . ?
N4 C24 C25 110.8(2) . . ?
C26 C24 C25 112.7(2) . . ?
N4 C24 H24A 107.3 . . ?
C26 C24 H24A 107.3 . . ?
C25 C24 H24A 107.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Se1 Se2 C14 -69.63(11) . . . . ?
Br1 Se1 Se2 C14 -156.69(10) . . . . ?
C1 Se1 Se2 Br1 109.78(8) . . . 3_766 ?
Br1 Se1 Se2 Br1 22.72(7) . . . 3_766 ?
C2 N1 C1 N2 0.1(3) . . . . ?
C8 N1 C1 N2 178.4(2) . . . . ?
C2 N1 C1 Se1 -177.14(18) . . . . ?
C8 N1 C1 Se1 1.2(4) . . . . ?
C7 N2 C1 N1 -0.6(3) . . . . ?
C11 N2 C1 N1 179.2(2) . . . . ?
C7 N2 C1 Se1 176.64(18) . . . . ?
C11 N2 C1 Se1 -3.6(4) . . . . ?
Se2 Se1 C1 N1 -74.6(2) . . . . ?
Br1 Se1 C1 N1 94.2(2) . . . . ?
Se2 Se1 C1 N2 108.5(2) . . . . ?
Br1 Se1 C1 N2 -82.6(2) . . . . ?
C1 N1 C2 C7 0.4(3) . . . . ?
C8 N1 C2 C7 -177.9(2) . . . . ?
C1 N1 C2 C3 -178.0(3) . . . . ?
C8 N1 C2 C3 3.7(5) . . . . ?
C7 C2 C3 C4 0.5(4) . . . . ?
N1 C2 C3 C4 178.7(3) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C4 C5 C6 C7 -0.6(5) . . . . ?
C5 C6 C7 C2 1.5(4) . . . . ?
C5 C6 C7 N2 -177.6(3) . . . . ?
C3 C2 C7 C6 -1.5(4) . . . . ?
N1 C2 C7 C6 179.9(3) . . . . ?
C3 C2 C7 N2 177.8(2) . . . . ?
N1 C2 C7 N2 -0.8(3) . . . . ?
C1 N2 C7 C6 -179.9(3) . . . . ?
C11 N2 C7 C6 0.3(5) . . . . ?
C1 N2 C7 C2 0.8(3) . . . . ?
C11 N2 C7 C2 -178.9(2) . . . . ?
C1 N1 C8 C10 117.8(3) . . . . ?
C2 N1 C8 C10 -64.2(3) . . . . ?
C1 N1 C8 C9 -114.6(3) . . . . ?
C2 N1 C8 C9 63.4(3) . . . . ?
C1 N2 C11 C12 113.5(3) . . . . ?
C7 N2 C11 C12 -66.8(3) . . . . ?
C1 N2 C11 C13 -120.6(3) . . . . ?
C7 N2 C11 C13 59.1(3) . . . . ?
C20 N4 C14 N3 -1.9(3) . . . . ?
C24 N4 C14 N3 172.9(2) . . . . ?
C20 N4 C14 Se2 176.95(18) . . . . ?
C24 N4 C14 Se2 -8.2(4) . . . . ?
C15 N3 C14 N4 1.6(3) . . . . ?
C21 N3 C14 N4 -173.7(2) . . . . ?
C15 N3 C14 Se2 -177.31(17) . . . . ?
C21 N3 C14 Se2 7.4(3) . . . . ?
Se1 Se2 C14 N4 -70.6(2) . . . . ?
Br1 Se2 C14 N4 125.0(19) 3_766 . . . ?
Se1 Se2 C14 N3 108.1(2) . . . . ?
Br1 Se2 C14 N3 -56(2) 3_766 . . . ?
C14 N3 C15 C20 -0.6(3) . . . . ?
C21 N3 C15 C20 174.6(2) . . . . ?
C14 N3 C15 C16 175.5(3) . . . . ?
C21 N3 C15 C16 -9.3(4) . . . . ?
N3 C15 C16 C17 -175.9(3) . . . . ?
C20 C15 C16 C17 -0.3(4) . . . . ?
C15 C16 C17 C18 0.4(5) . . . . ?
C16 C17 C18 C19 -0.2(5) . . . . ?
C17 C18 C19 C20 -0.1(5) . . . . ?
N3 C15 C20 C19 176.6(2) . . . . ?
C16 C15 C20 C19 0.0(4) . . . . ?
N3 C15 C20 N4 -0.5(3) . . . . ?
C16 C15 C20 N4 -177.1(2) . . . . ?
C18 C19 C20 C15 0.2(4) . . . . ?
C18 C19 C20 N4 176.5(3) . . . . ?
C14 N4 C20 C15 1.5(3) . . . . ?
C24 N4 C20 C15 -173.3(2) . . . . ?
C14 N4 C20 C19 -175.2(3) . . . . ?
C24 N4 C20 C19 10.0(5) . . . . ?
C14 N3 C21 C22 -117.7(3) . . . . ?
C15 N3 C21 C22 67.8(3) . . . . ?
C14 N3 C21 C23 115.9(3) . . . . ?
C15 N3 C21 C23 -58.6(3) . . . . ?
C14 N4 C24 C26 -120.8(3) . . . . ?
C20 N4 C24 C26 53.1(3) . . . . ?
C14 N4 C24 C25 113.1(3) . . . . ?
C20 N4 C24 C25 -73.0(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C19 H19A Br14 0.95 2.74 3.612(3) 152.3 .

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_17
_database_code_depnum_ccdc_archive 'CCDC 1418132'
_audit_update_record             
;
2016-06-18 deposited with the CCDC.
2016-06-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H44 N4 Se2, Br4 Zn'
_chemical_formula_sum            'C30 H44 Br4 N4 Se2 Zn'
_chemical_formula_weight         1003.62

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'
Zn Zn -1.5491 0.6778 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.34944(12)
_cell_length_b                   23.0586(2)
_cell_length_c                   14.21642(17)
_cell_angle_alpha                90
_cell_angle_beta                 94.7060(10)
_cell_angle_gamma                90
_cell_volume                     3707.92(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9489
_cell_measurement_theta_min      3.1165
_cell_measurement_theta_max      75.5361

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_F_000             1960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    8.404
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.36717
_exptl_absorpt_correction_T_max  1.00000
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5081
_diffrn_reflns_number            15337
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.661
_diffrn_reflns_theta_max         75.722
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7480
_reflns_number_gt                6685
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
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    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0548P)²+0.5342P] 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         7480
_refine_ls_number_parameters     417
_refine_ls_number_restraints     496
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0958
_refine_ls_wR_factor_gt          0.0919
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.74334(4) 0.15640(2) 0.60033(3) 0.02330(11) Uani 1 1 d . U . . .
Br1 Br 0.65188(3) 0.11901(2) 0.73415(3) 0.02924(10) Uani 1 1 d . U . . .
Br2 Br 0.67159(3) 0.25704(2) 0.57204(3) 0.02530(10) Uani 1 1 d . U . . .
Br3 Br 0.68304(3) 0.09983(2) 0.46381(3) 0.03107(10) Uani 1 1 d . U . . .
Br4 Br 0.95433(3) 0.16442(2) 0.63711(3) 0.02731(10) Uani 1 1 d . U . . .
Se1 Se 0.48548(3) 0.22215(2) 0.38603(3) 0.02237(9) Uani 1 1 d . U . . .
Se2 Se 0.34265(3) 0.22606(2) 0.25417(3) 0.01996(9) Uani 1 1 d . U . . .
N1A N 0.3644(2) 0.23363(12) 0.5540(2) 0.0226(6) Uani 1 1 d D U . . .
N2A N 0.3755(3) 0.31696(12) 0.4801(2) 0.0263(6) Uani 1 1 d D U . . .
C1A C 0.4011(3) 0.26018(15) 0.4778(3) 0.0215(6) Uani 1 1 d . U . . .
C2A C 0.3139(3) 0.27496(18) 0.6091(3) 0.0295(7) Uani 1 1 d . U . . .
C3A C 0.2632(4) 0.2709(2) 0.6942(3) 0.0407(10) Uani 1 1 d . U . . .
H3AA H 0.2536 0.2345 0.7242 0.049 Uiso 1 1 calc R U . . .
C4A C 0.2273(4) 0.3221(3) 0.7334(4) 0.0481(11) Uani 1 1 d . U . . .
H4AA H 0.1942 0.3212 0.7927 0.058 Uiso 1 1 calc R U . . .
C5A C 0.2388(5) 0.3755(3) 0.6873(4) 0.0525(12) Uani 1 1 d . U . . .
H5AA H 0.2137 0.4097 0.7169 0.063 Uiso 1 1 calc R U . . .
C6A C 0.2847(4) 0.3801(2) 0.6013(4) 0.0456(11) Uani 1 1 d . U . . .
H6AA H 0.2904 0.4163 0.5699 0.055 Uiso 1 1 calc R U . . .
C7A C 0.3226(3) 0.32803(18) 0.5628(3) 0.0322(8) Uani 1 1 d . U . . .
C8A C 0.3838(3) 0.17245(14) 0.5810(3) 0.0280(7) Uani 1 1 d D U . . .
H8AA H 0.4009 0.1699 0.6503 0.034 Uiso 1 1 calc R U . . .
H8AB H 0.4535 0.1575 0.5511 0.034 Uiso 1 1 calc R U . . .
C9A C 0.2774(3) 0.13497(16) 0.5514(3) 0.0396(10) Uani 1 1 d D U . . .
H9AA H 0.2579 0.1391 0.4825 0.047 Uiso 1 1 calc R U . . .
H9AB H 0.2086 0.1488 0.5836 0.047 Uiso 1 1 calc R U . . .
C10A C 0.2991(5) 0.07061(17) 0.5751(4) 0.0595(15) Uani 1 1 d D U . . .
H10A H 0.2354 0.0471 0.5421 0.071 Uiso 1 1 calc R U . . .
H10B H 0.3749 0.0585 0.5514 0.071 Uiso 1 1 calc R U . . .
C11A C 0.3029(7) 0.0587(3) 0.6783(4) 0.082(2) Uani 1 1 d D U . . .
H11A H 0.3154 0.0171 0.6896 0.123 Uiso 1 1 calc R U . . .
H11B H 0.2279 0.0704 0.7022 0.123 Uiso 1 1 calc R U . . .
H11C H 0.3678 0.0806 0.7111 0.123 Uiso 1 1 calc R U . . .
C12A C 0.409(3) 0.3645(13) 0.4184(19) 0.030(2) Uani 0.416(9) 1 d D U P A 1
H12A H 0.3526 0.3968 0.4235 0.036 Uiso 0.416(9) 1 calc R U P A 1
H12B H 0.4004 0.3506 0.3523 0.036 Uiso 0.416(9) 1 calc R U P A 1
C13A C 0.534(2) 0.3887(10) 0.438(2) 0.0443(12) Uani 0.416(9) 1 d D U P A 1
H13A H 0.5914 0.3568 0.4343 0.053 Uiso 0.416(9) 1 calc R U P A 1
H13B H 0.5424 0.4050 0.5022 0.053 Uiso 0.416(9) 1 calc R U P A 1
C14A C 0.5611(17) 0.4361(8) 0.3669(19) 0.0621(17) Uani 0.416(9) 1 d D U P A 1
H14A H 0.6456 0.4469 0.3777 0.074 Uiso 0.416(9) 1 calc R U P A 1
H14B H 0.5481 0.4203 0.3021 0.074 Uiso 0.416(9) 1 calc R U P A 1
C15A C 0.4873(17) 0.4894(6) 0.3741(12) 0.078(2) Uani 0.416(9) 1 d D U P A 1
H15A H 0.5205 0.5209 0.3383 0.118 Uiso 0.416(9) 1 calc R U P A 1
H15B H 0.4868 0.5007 0.4405 0.118 Uiso 0.416(9) 1 calc R U P A 1
H15C H 0.4063 0.4814 0.3482 0.118 Uiso 0.416(9) 1 calc R U P A 1
C12C C 0.4067(18) 0.3587(9) 0.4074(11) 0.030(2) Uani 0.584(9) 1 d D U P A 2
H12C H 0.3451 0.3890 0.3986 0.036 Uiso 0.584(9) 1 calc R U P A 2
H12D H 0.4119 0.3384 0.3465 0.036 Uiso 0.584(9) 1 calc R U P A 2
C13C C 0.5250(15) 0.3861(8) 0.4392(15) 0.0443(12) Uani 0.584(9) 1 d D U P A 2
H13C H 0.5871 0.3558 0.4423 0.053 Uiso 0.584(9) 1 calc R U P A 2
H13D H 0.5214 0.4022 0.5035 0.053 Uiso 0.584(9) 1 calc R U P A 2
C14C C 0.5588(12) 0.4346(6) 0.3726(13) 0.0621(17) Uani 0.584(9) 1 d D U P A 2
H14C H 0.5547 0.4193 0.3073 0.074 Uiso 0.584(9) 1 calc R U P A 2
H14D H 0.5005 0.4664 0.3743 0.074 Uiso 0.584(9) 1 calc R U P A 2
C15C C 0.6798(11) 0.4584(5) 0.3977(8) 0.078(2) Uani 0.584(9) 1 d D U P A 2
H15D H 0.7011 0.4849 0.3479 0.118 Uiso 0.584(9) 1 calc R U P A 2
H15E H 0.7369 0.4264 0.4039 0.118 Uiso 0.584(9) 1 calc R U P A 2
H15F H 0.6807 0.4794 0.4576 0.118 Uiso 0.584(9) 1 calc R U P A 2
N1B N 0.2742(2) 0.10681(12) 0.2952(2) 0.0241(6) Uani 1 1 d D U . . .
N2B N 0.1337(2) 0.17035(11) 0.3144(2) 0.0201(5) Uani 1 1 d D U . . .
C1B C 0.2451(3) 0.16352(13) 0.2904(3) 0.0203(6) Uani 1 1 d . U . . .
C2B C 0.1788(3) 0.07621(14) 0.3247(3) 0.0250(7) Uani 1 1 d . U . . .
C3B C 0.1640(4) 0.01696(15) 0.3435(3) 0.0346(9) Uani 1 1 d . U . . .
H3BA H 0.2245 -0.0107 0.3358 0.041 Uiso 1 1 calc R U . . .
C4B C 0.0556(4) 0.00147(17) 0.3741(4) 0.0424(10) Uani 1 1 d . U . . .
H4BA H 0.0413 -0.0381 0.3877 0.051 Uiso 1 1 calc R U . . .
C5B C -0.0339(4) 0.04215(17) 0.3858(3) 0.0365(9) Uani 1 1 d . U . . .
H5BA H -0.1069 0.0291 0.4065 0.044 Uiso 1 1 calc R U . . .
C6B C -0.0193(3) 0.10054(16) 0.3682(3) 0.0290(8) Uani 1 1 d . U . . .
H6BA H -0.0796 0.1282 0.3769 0.035 Uiso 1 1 calc R U . . .
C7B C 0.0895(3) 0.11637(14) 0.3369(3) 0.0232(7) Uani 1 1 d . U . . .
C8B C 0.3830(6) 0.0781(6) 0.2688(5) 0.0291(11) Uani 0.661(5) 1 d D U P B 1
H8BA H 0.4117 0.0506 0.3190 0.035 Uiso 0.661(5) 1 calc R U P B 1
H8BB H 0.4453 0.1076 0.2622 0.035 Uiso 0.661(5) 1 calc R U P B 1
C9B C 0.3588(4) 0.0457(2) 0.1761(4) 0.0343(11) Uani 0.661(5) 1 d D U P B 1
H9BA H 0.3299 0.0735 0.1264 0.041 Uiso 0.661(5) 1 calc R U P B 1
H9BB H 0.2955 0.0168 0.1830 0.041 Uiso 0.661(5) 1 calc R U P B 1
C10B C 0.4682(5) 0.0145(3) 0.1449(5) 0.0431(14) Uani 0.661(5) 1 d D U P B 1
H10C H 0.5249 0.0437 0.1246 0.052 Uiso 0.661(5) 1 calc R U P B 1
H10D H 0.5072 -0.0068 0.1993 0.052 Uiso 0.661(5) 1 calc R U P B 1
C11B C 0.4390(8) -0.0273(4) 0.0656(7) 0.074(2) Uani 0.661(5) 1 d D U P B 1
H11D H 0.5085 -0.0511 0.0560 0.110 Uiso 0.661(5) 1 calc R U P B 1
H11E H 0.4157 -0.0057 0.0076 0.110 Uiso 0.661(5) 1 calc R U P B 1
H11F H 0.3736 -0.0523 0.0812 0.110 Uiso 0.661(5) 1 calc R U P B 1
C8D C 0.3851(10) 0.0827(12) 0.2651(8) 0.0291(11) Uani 0.339(5) 1 d D U P B 2
H8DA H 0.3887 0.0410 0.2819 0.035 Uiso 0.339(5) 1 calc R U P B 2
H8DB H 0.4521 0.1021 0.3013 0.035 Uiso 0.339(5) 1 calc R U P B 2
C9D C 0.4022(8) 0.0884(5) 0.1607(8) 0.0343(11) Uani 0.339(5) 1 d D U P B 2
H9DA H 0.4687 0.0632 0.1455 0.041 Uiso 0.339(5) 1 calc R U P B 2
H9DB H 0.4240 0.1289 0.1473 0.041 Uiso 0.339(5) 1 calc R U P B 2
C10D C 0.2923(9) 0.0719(5) 0.0968(8) 0.0431(14) Uani 0.339(5) 1 d D U P B 2
H10E H 0.2232 0.0926 0.1187 0.052 Uiso 0.339(5) 1 calc R U P B 2
H10F H 0.3028 0.0853 0.0318 0.052 Uiso 0.339(5) 1 calc R U P B 2
C11D C 0.2663(14) 0.0085(5) 0.0940(14) 0.074(2) Uani 0.339(5) 1 d D U P B 2
H11G H 0.1928 0.0015 0.0545 0.110 Uiso 0.339(5) 1 calc R U P B 2
H11H H 0.2575 -0.0055 0.1582 0.110 Uiso 0.339(5) 1 calc R U P B 2
H11I H 0.3314 -0.0122 0.0677 0.110 Uiso 0.339(5) 1 calc R U P B 2
C12B C 0.0664(11) 0.2249(4) 0.3129(4) 0.0186(11) Uani 0.728(7) 1 d D U P C 1
H12E H -0.0165 0.2175 0.2887 0.022 Uiso 0.728(7) 1 calc R U P C 1
H12F H 0.1007 0.2528 0.2697 0.022 Uiso 0.728(7) 1 calc R U P C 1
C13B C 0.0688(5) 0.2511(2) 0.4110(4) 0.0217(12) Uani 0.728(7) 1 d D U P C 1
H13E H 0.1460 0.2703 0.4266 0.026 Uiso 0.728(7) 1 calc R U P C 1
H13F H 0.0601 0.2199 0.4578 0.026 Uiso 0.728(7) 1 calc R U P C 1
C14B C -0.0311(4) 0.2956(2) 0.4170(4) 0.0289(12) Uani 0.728(7) 1 d D U P C 1
H14E H -0.0285 0.3235 0.3644 0.035 Uiso 0.728(7) 1 calc R U P C 1
H14F H -0.1080 0.2752 0.4093 0.035 Uiso 0.728(7) 1 calc R U P C 1
C15B C -0.0228(6) 0.3281(3) 0.5084(5) 0.0468(15) Uani 0.728(7) 1 d D U P C 1
H15G H -0.0895 0.3550 0.5092 0.070 Uiso 0.728(7) 1 calc R U P C 1
H15H H 0.0515 0.3499 0.5150 0.070 Uiso 0.728(7) 1 calc R U P C 1
H15I H -0.0248 0.3006 0.5609 0.070 Uiso 0.728(7) 1 calc R U P C 1
C12D C 0.069(3) 0.2243(10) 0.3316(14) 0.0186(11) Uani 0.272(7) 1 d D U P C 2
H12G H -0.0128 0.2202 0.3014 0.022 Uiso 0.272(7) 1 calc R U P C 2
H12H H 0.1066 0.2564 0.2990 0.022 Uiso 0.272(7) 1 calc R U P C 2
C13D C 0.0601(17) 0.2421(6) 0.4335(13) 0.0217(12) Uani 0.272(7) 1 d D U P C 2
H13G H 0.1390 0.2385 0.4682 0.026 Uiso 0.272(7) 1 calc R U P C 2
H13H H 0.0059 0.2152 0.4630 0.026 Uiso 0.272(7) 1 calc R U P C 2
C14D C 0.0154(11) 0.3043(5) 0.4432(10) 0.0289(12) Uani 0.272(7) 1 d D U P C 2
H14G H 0.0129 0.3135 0.5110 0.035 Uiso 0.272(7) 1 calc R U P C 2
H14H H 0.0721 0.3313 0.4169 0.035 Uiso 0.272(7) 1 calc R U P C 2
C15D C -0.1045(13) 0.3143(7) 0.3942(13) 0.0468(15) Uani 0.272(7) 1 d D U P C 2
H15J H -0.1341 0.3523 0.4122 0.070 Uiso 0.272(7) 1 calc R U P C 2
H15K H -0.1586 0.2839 0.4125 0.070 Uiso 0.272(7) 1 calc R U P C 2
H15L H -0.0995 0.3131 0.3257 0.070 Uiso 0.272(7) 1 calc R U P C 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
Zn Br3 2.3914(6) . ?
Zn Br1 2.4008(6) . ?
Zn Br4 2.4159(6) . ?
Zn Br2 2.4813(5) . ?
Se1 C1A 1.895(4) . ?
Se1 Se2 2.3772(5) . ?
Se2 C1B 1.914(3) . ?
N1A C1A 1.341(5) . ?
N1A C2A 1.387(5) . ?
N1A C8A 1.474(4) . ?
N2A C1A 1.342(4) . ?
N2A C7A 1.387(6) . ?
N2A C12A 1.476(5) . ?
N2A C12C 1.476(5) . ?
C2A C3A 1.384(6) . ?
C2A C7A 1.397(6) . ?
C3A C4A 1.382(7) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.406(9) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.372(8) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.402(6) . ?
C6A H6AA 0.9500 . ?
C8A C9A 1.516(4) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A C10A 1.537(4) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A C11A 1.491(6) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A C13A 1.519(5) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.534(5) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.494(6) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C12C C13C 1.519(5) . ?
C12C H12C 0.9900 . ?
C12C H12D 0.9900 . ?
C13C C14C 1.534(4) . ?
C13C H13C 0.9900 . ?
C13C H13D 0.9900 . ?
C14C C15C 1.495(6) . ?
C14C H14C 0.9900 . ?
C14C H14D 0.9900 . ?
C15C H15D 0.9800 . ?
C15C H15E 0.9800 . ?
C15C H15F 0.9800 . ?
N1B C1B 1.349(4) . ?
N1B C2B 1.385(5) . ?
N1B C8D 1.473(5) . ?
N1B C8B 1.477(4) . ?
N2B C1B 1.346(4) . ?
N2B C7B 1.389(4) . ?
N2B C12B 1.472(4) . ?
N2B C12D 1.478(5) . ?
C2B C7B 1.395(5) . ?
C2B C3B 1.405(5) . ?
C3B C4B 1.385(6) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.402(6) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.382(5) . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.396(5) . ?
C6B H6BA 0.9500 . ?
C8B C9B 1.521(5) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C9B C10B 1.532(4) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10B C11B 1.499(6) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C8D C9D 1.517(5) . ?
C8D H8DA 0.9900 . ?
C8D H8DB 0.9900 . ?
C9D C10D 1.530(5) . ?
C9D H9DA 0.9900 . ?
C9D H9DB 0.9900 . ?
C10D C11D 1.492(6) . ?
C10D H10E 0.9900 . ?
C10D H10F 0.9900 . ?
C11D H11G 0.9800 . ?
C11D H11H 0.9800 . ?
C11D H11I 0.9800 . ?
C12B C13B 1.518(4) . ?
C12B H12E 0.9900 . ?
C12B H12F 0.9900 . ?
C13B C14B 1.536(4) . ?
C13B H13E 0.9900 . ?
C13B H13F 0.9900 . ?
C14B C15B 1.497(5) . ?
C14B H14E 0.9900 . ?
C14B H14F 0.9900 . ?
C15B H15G 0.9800 . ?
C15B H15H 0.9800 . ?
C15B H15I 0.9800 . ?
C12D C13D 1.517(5) . ?
C12D H12G 0.9900 . ?
C12D H12H 0.9900 . ?
C13D C14D 1.533(5) . ?
C13D H13G 0.9900 . ?
C13D H13H 0.9900 . ?
C14D C15D 1.495(6) . ?
C14D H14G 0.9900 . ?
C14D H14H 0.9900 . ?
C15D H15J 0.9800 . ?
C15D H15K 0.9800 . ?
C15D H15L 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
Br3 Zn Br1 109.49(2) . . ?
Br3 Zn Br4 115.47(2) . . ?
Br1 Zn Br4 109.96(2) . . ?
Br3 Zn Br2 108.08(2) . . ?
Br1 Zn Br2 107.87(2) . . ?
Br4 Zn Br2 105.65(2) . . ?
C1A Se1 Se2 100.06(10) . . ?
C1B Se2 Se1 97.55(10) . . ?
C1A N1A C2A 108.2(3) . . ?
C1A N1A C8A 126.7(3) . . ?
C2A N1A C8A 124.8(3) . . ?
C1A N2A C7A 108.1(3) . . ?
C1A N2A C12A 130.0(18) . . ?
C7A N2A C12A 121.3(17) . . ?
C1A N2A C12C 123.6(11) . . ?
C7A N2A C12C 128.3(12) . . ?
N1A C1A N2A 110.1(3) . . ?
N1A C1A Se1 123.6(2) . . ?
N2A C1A Se1 126.2(3) . . ?
C3A C2A N1A 131.8(4) . . ?
C3A C2A C7A 121.5(4) . . ?
N1A C2A C7A 106.7(3) . . ?
C4A C3A C2A 116.9(5) . . ?
C4A C3A H3AA 121.6 . . ?
C2A C3A H3AA 121.6 . . ?
C3A C4A C5A 121.2(5) . . ?
C3A C4A H4AA 119.4 . . ?
C5A C4A H4AA 119.4 . . ?
C6A C5A C4A 122.7(5) . . ?
C6A C5A H5AA 118.6 . . ?
C4A C5A H5AA 118.6 . . ?
C5A C6A C7A 115.6(5) . . ?
C5A C6A H6AA 122.2 . . ?
C7A C6A H6AA 122.2 . . ?
N2A C7A C2A 106.9(3) . . ?
N2A C7A C6A 131.0(4) . . ?
C2A C7A C6A 122.1(4) . . ?
N1A C8A C9A 112.0(3) . . ?
N1A C8A H8AA 109.2 . . ?
C9A C8A H8AA 109.2 . . ?
N1A C8A H8AB 109.2 . . ?
C9A C8A H8AB 109.2 . . ?
H8AA C8A H8AB 107.9 . . ?
C8A C9A C10A 112.3(3) . . ?
C8A C9A H9AA 109.1 . . ?
C10A C9A H9AA 109.1 . . ?
C8A C9A H9AB 109.1 . . ?
C10A C9A H9AB 109.1 . . ?
H9AA C9A H9AB 107.9 . . ?
C11A C10A C9A 112.7(4) . . ?
C11A C10A H10A 109.1 . . ?
C9A C10A H10A 109.1 . . ?
C11A C10A H10B 109.1 . . ?
C9A C10A H10B 109.1 . . ?
H10A C10A H10B 107.8 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
N2A C12A C13A 116.7(13) . . ?
N2A C12A H12A 108.1 . . ?
C13A C12A H12A 108.1 . . ?
N2A C12A H12B 108.1 . . ?
C13A C12A H12B 108.1 . . ?
H12A C12A H12B 107.3 . . ?
C12A C13A C14A 112.4(5) . . ?
C12A C13A H13A 109.1 . . ?
C14A C13A H13A 109.1 . . ?
C12A C13A H13B 109.1 . . ?
C14A C13A H13B 109.1 . . ?
H13A C13A H13B 107.9 . . ?
C15A C14A C13A 113.3(7) . . ?
C15A C14A H14A 108.9 . . ?
C13A C14A H14A 108.9 . . ?
C15A C14A H14B 108.9 . . ?
C13A C14A H14B 108.9 . . ?
H14A C14A H14B 107.7 . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
N2A C12C C13C 108.7(8) . . ?
N2A C12C H12C 110.0 . . ?
C13C C12C H12C 110.0 . . ?
N2A C12C H12D 110.0 . . ?
C13C C12C H12D 110.0 . . ?
H12C C12C H12D 108.3 . . ?
C12C C13C C14C 112.3(5) . . ?
C12C C13C H13C 109.1 . . ?
C14C C13C H13C 109.1 . . ?
C12C C13C H13D 109.1 . . ?
C14C C13C H13D 109.1 . . ?
H13C C13C H13D 107.9 . . ?
C15C C14C C13C 113.1(6) . . ?
C15C C14C H14C 109.0 . . ?
C13C C14C H14C 109.0 . . ?
C15C C14C H14D 109.0 . . ?
C13C C14C H14D 109.0 . . ?
H14C C14C H14D 107.8 . . ?
C14C C15C H15D 109.5 . . ?
C14C C15C H15E 109.5 . . ?
H15D C15C H15E 109.5 . . ?
C14C C15C H15F 109.5 . . ?
H15D C15C H15F 109.5 . . ?
H15E C15C H15F 109.5 . . ?
C1B N1B C2B 108.4(3) . . ?
C1B N1B C8D 124.3(12) . . ?
C2B N1B C8D 127.1(12) . . ?
C1B N1B C8B 128.8(7) . . ?
C2B N1B C8B 122.6(6) . . ?
C1B N2B C7B 108.6(3) . . ?
C1B N2B C12B 126.4(6) . . ?
C7B N2B C12B 124.9(6) . . ?
C1B N2B C12D 129.3(18) . . ?
C7B N2B C12D 121.4(17) . . ?
N2B C1B N1B 109.4(3) . . ?
N2B C1B Se2 123.8(2) . . ?
N1B C1B Se2 126.8(2) . . ?
N1B C2B C7B 107.1(3) . . ?
N1B C2B C3B 131.4(3) . . ?
C7B C2B C3B 121.5(3) . . ?
C4B C3B C2B 115.7(4) . . ?
C4B C3B H3BA 122.1 . . ?
C2B C3B H3BA 122.1 . . ?
C3B C4B C5B 122.4(4) . . ?
C3B C4B H4BA 118.8 . . ?
C5B C4B H4BA 118.8 . . ?
C6B C5B C4B 122.1(4) . . ?
C6B C5B H5BA 118.9 . . ?
C4B C5B H5BA 118.9 . . ?
C5B C6B C7B 115.8(3) . . ?
C5B C6B H6BA 122.1 . . ?
C7B C6B H6BA 122.1 . . ?
N2B C7B C2B 106.6(3) . . ?
N2B C7B C6B 130.8(3) . . ?
C2B C7B C6B 122.5(3) . . ?
N1B C8B C9B 110.2(4) . . ?
N1B C8B H8BA 109.6 . . ?
C9B C8B H8BA 109.6 . . ?
N1B C8B H8BB 109.6 . . ?
C9B C8B H8BB 109.6 . . ?
H8BA C8B H8BB 108.1 . . ?
C8B C9B C10B 112.9(4) . . ?
C8B C9B H9BA 109.0 . . ?
C10B C9B H9BA 109.0 . . ?
C8B C9B H9BB 109.0 . . ?
C10B C9B H9BB 109.0 . . ?
H9BA C9B H9BB 107.8 . . ?
C11B C10B C9B 112.6(5) . . ?
C11B C10B H10C 109.1 . . ?
C9B C10B H10C 109.1 . . ?
C11B C10B H10D 109.1 . . ?
C9B C10B H10D 109.1 . . ?
H10C C10B H10D 107.8 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
N1B C8D C9D 115.6(9) . . ?
N1B C8D H8DA 108.4 . . ?
C9D C8D H8DA 108.4 . . ?
N1B C8D H8DB 108.4 . . ?
C9D C8D H8DB 108.4 . . ?
H8DA C8D H8DB 107.4 . . ?
C8D C9D C10D 113.3(6) . . ?
C8D C9D H9DA 108.9 . . ?
C10D C9D H9DA 108.9 . . ?
C8D C9D H9DB 108.9 . . ?
C10D C9D H9DB 108.9 . . ?
H9DA C9D H9DB 107.7 . . ?
C11D C10D C9D 114.1(6) . . ?
C11D C10D H10E 108.7 . . ?
C9D C10D H10E 108.7 . . ?
C11D C10D H10F 108.7 . . ?
C9D C10D H10F 108.7 . . ?
H10E C10D H10F 107.6 . . ?
C10D C11D H11G 109.5 . . ?
C10D C11D H11H 109.5 . . ?
H11G C11D H11H 109.5 . . ?
C10D C11D H11I 109.5 . . ?
H11G C11D H11I 109.5 . . ?
H11H C11D H11I 109.5 . . ?
N2B C12B C13B 110.9(4) . . ?
N2B C12B H12E 109.5 . . ?
C13B C12B H12E 109.5 . . ?
N2B C12B H12F 109.5 . . ?
C13B C12B H12F 109.5 . . ?
H12E C12B H12F 108.1 . . ?
C12B C13B C14B 111.0(4) . . ?
C12B C13B H13E 109.4 . . ?
C14B C13B H13E 109.4 . . ?
C12B C13B H13F 109.4 . . ?
C14B C13B H13F 109.4 . . ?
H13E C13B H13F 108.0 . . ?
C15B C14B C13B 112.8(4) . . ?
C15B C14B H14E 109.0 . . ?
C13B C14B H14E 109.0 . . ?
C15B C14B H14F 109.0 . . ?
C13B C14B H14F 109.0 . . ?
H14E C14B H14F 107.8 . . ?
C14B C15B H15G 109.5 . . ?
C14B C15B H15H 109.5 . . ?
H15G C15B H15H 109.5 . . ?
C14B C15B H15I 109.5 . . ?
H15G C15B H15I 109.5 . . ?
H15H C15B H15I 109.5 . . ?
N2B C12D C13D 117.2(12) . . ?
N2B C12D H12G 108.0 . . ?
C13D C12D H12G 108.0 . . ?
N2B C12D H12H 108.0 . . ?
C13D C12D H12H 108.0 . . ?
H12G C12D H12H 107.2 . . ?
C12D C13D C14D 112.7(6) . . ?
C12D C13D H13G 109.1 . . ?
C14D C13D H13G 109.1 . . ?
C12D C13D H13H 109.1 . . ?
C14D C13D H13H 109.1 . . ?
H13G C13D H13H 107.8 . . ?
C15D C14D C13D 113.4(6) . . ?
C15D C14D H14G 108.9 . . ?
C13D C14D H14G 108.9 . . ?
C15D C14D H14H 108.9 . . ?
C13D C14D H14H 108.9 . . ?
H14G C14D H14H 107.7 . . ?
C14D C15D H15J 109.5 . . ?
C14D C15D H15K 109.5 . . ?
H15J C15D H15K 109.5 . . ?
C14D C15D H15L 109.5 . . ?
H15J C15D H15L 109.5 . . ?
H15K C15D H15L 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
C2A N1A C1A N2A -0.7(4) . . . . ?
C8A N1A C1A N2A -175.1(3) . . . . ?
C2A N1A C1A Se1 175.6(2) . . . . ?
C8A N1A C1A Se1 1.2(5) . . . . ?
C7A N2A C1A N1A 1.6(4) . . . . ?
C12A N2A C1A N1A 172.6(12) . . . . ?
C12C N2A C1A N1A 178.6(8) . . . . ?
C7A N2A C1A Se1 -174.6(3) . . . . ?
C12A N2A C1A Se1 -3.7(12) . . . . ?
C12C N2A C1A Se1 2.4(8) . . . . ?
Se2 Se1 C1A N1A 113.1(3) . . . . ?
Se2 Se1 C1A N2A -71.2(3) . . . . ?
C1A N1A C2A C3A -179.8(4) . . . . ?
C8A N1A C2A C3A -5.2(6) . . . . ?
C1A N1A C2A C7A -0.4(4) . . . . ?
C8A N1A C2A C7A 174.1(3) . . . . ?
N1A C2A C3A C4A 176.0(4) . . . . ?
C7A C2A C3A C4A -3.2(6) . . . . ?
C2A C3A C4A C5A 1.8(7) . . . . ?
C3A C4A C5A C6A 0.6(8) . . . . ?
C4A C5A C6A C7A -1.5(7) . . . . ?
C1A N2A C7A C2A -1.9(4) . . . . ?
C12A N2A C7A C2A -173.7(11) . . . . ?
C12C N2A C7A C2A -178.6(8) . . . . ?
C1A N2A C7A C6A 176.4(4) . . . . ?
C12A N2A C7A C6A 4.6(12) . . . . ?
C12C N2A C7A C6A -0.3(10) . . . . ?
C3A C2A C7A N2A -179.2(3) . . . . ?
N1A C2A C7A N2A 1.4(4) . . . . ?
C3A C2A C7A C6A 2.3(6) . . . . ?
N1A C2A C7A C6A -177.1(4) . . . . ?
C5A C6A C7A N2A -178.0(4) . . . . ?
C5A C6A C7A C2A 0.1(7) . . . . ?
C1A N1A C8A C9A -98.1(4) . . . . ?
C2A N1A C8A C9A 88.4(4) . . . . ?
N1A C8A C9A C10A 177.3(4) . . . . ?
C8A C9A C10A C11A 71.4(6) . . . . ?
C1A N2A C12A C13A -79(3) . . . . ?
C7A N2A C12A C13A 91(3) . . . . ?
N2A C12A C13A C14A 178(2) . . . . ?
C12A C13A C14A C15A 65(2) . . . . ?
C1A N2A C12C C13C -93.5(17) . . . . ?
C7A N2A C12C C13C 83(2) . . . . ?
N2A C12C C13C C14C -174.2(16) . . . . ?
C12C C13C C14C C15C -175(2) . . . . ?
C7B N2B C1B N1B 0.9(4) . . . . ?
C12B N2B C1B N1B -176.3(4) . . . . ?
C12D N2B C1B N1B 171.1(11) . . . . ?
C7B N2B C1B Se2 -179.8(3) . . . . ?
C12B N2B C1B Se2 3.1(6) . . . . ?
C12D N2B C1B Se2 -9.5(11) . . . . ?
C2B N1B C1B N2B -0.9(4) . . . . ?
C8D N1B C1B N2B 173.9(6) . . . . ?
C8B N1B C1B N2B 175.1(4) . . . . ?
C2B N1B C1B Se2 179.7(3) . . . . ?
C8D N1B C1B Se2 -5.5(7) . . . . ?
C8B N1B C1B Se2 -4.3(6) . . . . ?
C1B N1B C2B C7B 0.6(4) . . . . ?
C8D N1B C2B C7B -174.0(6) . . . . ?
C8B N1B C2B C7B -175.7(4) . . . . ?
C1B N1B C2B C3B -178.0(4) . . . . ?
C8D N1B C2B C3B 7.4(8) . . . . ?
C8B N1B C2B C3B 5.8(7) . . . . ?
N1B C2B C3B C4B 178.7(4) . . . . ?
C7B C2B C3B C4B 0.3(7) . . . . ?
C2B C3B C4B C5B -0.1(7) . . . . ?
C3B C4B C5B C6B -0.5(8) . . . . ?
C4B C5B C6B C7B 0.8(7) . . . . ?
C1B N2B C7B C2B -0.5(4) . . . . ?
C12B N2B C7B C2B 176.7(4) . . . . ?
C12D N2B C7B C2B -171.7(11) . . . . ?
C1B N2B C7B C6B 178.0(4) . . . . ?
C12B N2B C7B C6B -4.8(7) . . . . ?
C12D N2B C7B C6B 6.8(12) . . . . ?
N1B C2B C7B N2B -0.1(4) . . . . ?
C3B C2B C7B N2B 178.7(4) . . . . ?
N1B C2B C7B C6B -178.7(4) . . . . ?
C3B C2B C7B C6B 0.0(6) . . . . ?
C5B C6B C7B N2B -178.9(4) . . . . ?
C5B C6B C7B C2B -0.6(6) . . . . ?
C1B N1B C8B C9B -105.0(9) . . . . ?
C2B N1B C8B C9B 70.4(10) . . . . ?
N1B C8B C9B C10B -179.6(7) . . . . ?
C8B C9B C10B C11B 167.8(9) . . . . ?
C1B N1B C8D C9D -63.9(19) . . . . ?
C2B N1B C8D C9D 109.9(17) . . . . ?
N1B C8D C9D C10D -46(2) . . . . ?
C8D C9D C10D C11D -71.8(18) . . . . ?
C1B N2B C12B C13B -99.3(8) . . . . ?
C7B N2B C12B C13B 84.0(10) . . . . ?
N2B C12B C13B C14B -161.5(8) . . . . ?
C12B C13B C14B C15B -172.5(7) . . . . ?
C1B N2B C12D C13D -100(3) . . . . ?
C7B N2B C12D C13D 69(3) . . . . ?
N2B C12D C13D C14D 167(2) . . . . ?
C12D C13D C14D C15D 59(2) . . . . ?

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
C9A H9AB Br4 0.99 3.07 4.015(4) 161.2 1_455
C12A H12B Br4 0.99 3.19 4.13(3) 158.9 4_565
C12A H12B Se2 0.99 3.24 3.99(4) 134.3 .
C12A H12B Br1 0.99 3.24 3.78(2) 116.0 4_565
C12C H12D Se2 0.99 2.98 3.79(2) 139.6 .
C13C H13C Br2 0.99 3.04 3.830(13) 138.0 .
C3B H3BA Br1 0.95 3.07 3.974(4) 159.7 3_656
C6B H6BA Br3 0.95 3.12 3.743(4) 124.4 1_455
C8B H8BB Se2 0.99 2.97 3.446(13) 110.7 .
C8D H8DB Se1 0.99 3.03 3.78(2) 133.4 .
C9D H9DB Se2 0.99 2.90 3.529(10) 122.3 .
C12B H12F Br1 0.99 3.06 3.914(11) 144.9 4_565
C12B H12F Br2 0.99 2.99 3.740(9) 133.0 4_565
C12D H12H Br1 0.99 3.07 4.01(3) 158.2 4_565
C12D H12H Se2 0.99 2.89 3.38(4) 111.7 .
C13D H13H Br4 0.99 2.84 3.687(17) 143.7 1_455

_refine_diff_density_max         0.860
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.115

####################################################################### 
# 
# 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 1471403'
_audit_update_record             
;
2016-03-30 deposited with the CCDC.
2016-06-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H44 N4 Se2, 2(Cl3 H2 O Zn)'
_chemical_formula_sum            'C30 H48 Cl6 N4 O2 Se2 Zn2'
_chemical_formula_weight         998.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   25.1574(13)
_cell_length_b                   8.3563(2)
_cell_length_c                   22.6077(12)
_cell_angle_alpha                90
_cell_angle_beta                 123.385(7)
_cell_angle_gamma                90
_cell_volume                     3968.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14660
_cell_measurement_theta_min      2.5010
_cell_measurement_theta_max      31.2030

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_F_000             2008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    3.480
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70161
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22000
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.158
_diffrn_reflns_theta_max         31.031
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5738
_reflns_number_gt                5245
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    Shelxt
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)²+3.8418P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5738
_refine_ls_number_parameters     218
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0713
_refine_ls_wR_factor_gt          0.0688
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se Se 0.52782(2) 0.37034(2) 0.31246(2) 0.01843(5) Uani 1 1 d . . . . .
Zn Zn 0.58518(2) 0.25098(2) 0.52532(2) 0.01966(6) Uani 1 1 d . . . . .
Cl1 Cl 0.63617(2) 0.30724(5) 0.47238(2) 0.02394(9) Uani 1 1 d . . . . .
Cl2 Cl 0.60511(2) -0.00394(5) 0.56427(3) 0.02627(9) Uani 1 1 d . . . . .
Cl3 Cl 0.59557(2) 0.44330(5) 0.60092(3) 0.02890(10) Uani 1 1 d . . . . .
O1W O 0.49112(6) 0.25233(16) 0.44650(9) 0.0291(3) Uani 1 1 d D . . . .
H1W1 H 0.4695(13) 0.332(2) 0.4329(16) 0.051(8) Uiso 1 1 d D . . . .
H1W2 H 0.4683(12) 0.179(2) 0.4407(16) 0.050(8) Uiso 1 1 d D . . . .
N1 N 0.59076(6) 0.66492(16) 0.38104(7) 0.0168(2) Uani 1 1 d . . . . .
N2 N 0.63627(6) 0.54785(16) 0.33275(7) 0.0169(3) Uani 1 1 d . . . . .
C1 C 0.58744(7) 0.54019(18) 0.34133(8) 0.0163(3) Uani 1 1 d . . . . .
C2 C 0.64431(8) 0.75607(19) 0.39967(9) 0.0176(3) Uani 1 1 d . . . . .
C3 C 0.66980(8) 0.8928(2) 0.44125(9) 0.0219(3) Uani 1 1 d . . . . .
H3A H 0.6504 0.9427 0.4626 0.026 Uiso 1 1 calc R U . . .
C4 C 0.72505(9) 0.9522(2) 0.44979(10) 0.0254(4) Uani 1 1 d . . . . .
H4A H 0.7439 1.0460 0.4774 0.030 Uiso 1 1 calc R U . . .
C5 C 0.75406(9) 0.8775(2) 0.41874(10) 0.0257(4) Uani 1 1 d . . . . .
H5A H 0.7920 0.9220 0.4262 0.031 Uiso 1 1 calc R U . . .
C6 C 0.72892(8) 0.7413(2) 0.37766(10) 0.0229(3) Uani 1 1 d . . . . .
H6A H 0.7486 0.6910 0.3567 0.027 Uiso 1 1 calc R U . . .
C7 C 0.67290(7) 0.6816(2) 0.36863(8) 0.0176(3) Uani 1 1 d . . . . .
C8 C 0.55025(8) 0.6985(2) 0.40833(10) 0.0214(3) Uani 1 1 d . . . . .
H8A H 0.5776 0.7104 0.4605 0.026 Uiso 1 1 calc R U . . .
H8B H 0.5215 0.6065 0.3975 0.026 Uiso 1 1 calc R U . . .
C9 C 0.51041(9) 0.8501(2) 0.37619(10) 0.0246(3) Uani 1 1 d . . . . .
H9A H 0.4941 0.8836 0.4054 0.030 Uiso 1 1 calc R U . . .
H9B H 0.5383 0.9367 0.3784 0.030 Uiso 1 1 calc R U . . .
C10 C 0.45430(9) 0.8311(2) 0.29971(10) 0.0276(4) Uani 1 1 d . . . . .
H10A H 0.4697 0.7879 0.2710 0.033 Uiso 1 1 calc R U . . .
H10B H 0.4237 0.7533 0.2978 0.033 Uiso 1 1 calc R U . . .
C11 C 0.42059(11) 0.9891(3) 0.26833(13) 0.0398(5) Uani 1 1 d . . . . .
H11A H 0.3835 0.9714 0.2201 0.060 Uiso 1 1 calc R U . . .
H11B H 0.4499 1.0640 0.2670 0.060 Uiso 1 1 calc R U . . .
H11C H 0.4066 1.0340 0.2976 0.060 Uiso 1 1 calc R U . . .
C12 C 0.65269(8) 0.4336(2) 0.29563(9) 0.0205(3) Uani 1 1 d . . . . .
H12A H 0.6623 0.4931 0.2647 0.025 Uiso 1 1 calc R U . . .
H12B H 0.6158 0.3631 0.2652 0.025 Uiso 1 1 calc R U . . .
C13 C 0.71011(9) 0.3317(2) 0.34777(10) 0.0252(3) Uani 1 1 d . . . . .
H13A H 0.7451 0.4026 0.3824 0.030 Uiso 1 1 calc R U . . .
H13B H 0.6985 0.2616 0.3742 0.030 Uiso 1 1 calc R U . . .
C14 C 0.73351(10) 0.2284(2) 0.31090(12) 0.0303(4) Uani 1 1 d . . . . .
H14A H 0.7693 0.1614 0.3469 0.036 Uiso 1 1 calc R U . . .
H14B H 0.6987 0.1557 0.2774 0.036 Uiso 1 1 calc R U . . .
C15 C 0.75531(10) 0.3236(3) 0.27083(11) 0.0363(5) Uani 1 1 d . . . . .
H15A H 0.7794 0.2537 0.2589 0.054 Uiso 1 1 calc R U . . .
H15B H 0.7825 0.4122 0.3005 0.054 Uiso 1 1 calc R U . . .
H15C H 0.7181 0.3663 0.2272 0.054 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se C1 1.9008(16) . ?
Se Se 2.3634(4) 2_655 ?
Zn O1W 2.0333(14) . ?
Zn Cl1 2.2337(5) . ?
Zn Cl2 2.2535(5) . ?
Zn Cl3 2.2540(5) . ?
O1W H1W1 0.802(17) . ?
O1W H1W2 0.802(16) . ?
N1 C1 1.348(2) . ?
N1 C2 1.396(2) . ?
N1 C8 1.480(2) . ?
N2 C1 1.346(2) . ?
N2 C7 1.391(2) . ?
N2 C12 1.472(2) . ?
C2 C3 1.392(2) . ?
C2 C7 1.397(2) . ?
C3 C4 1.386(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.406(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.383(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.400(2) . ?
C6 H6A 0.9500 . ?
C8 C9 1.528(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.524(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.518(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.526(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.525(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.517(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Se Se 104.29(5) . 2_655 ?
O1W Zn Cl1 105.29(5) . . ?
O1W Zn Cl2 104.43(4) . . ?
Cl1 Zn Cl2 109.779(18) . . ?
O1W Zn Cl3 104.71(5) . . ?
Cl1 Zn Cl3 113.269(19) . . ?
Cl2 Zn Cl3 118.02(2) . . ?
Zn O1W H1W1 124(2) . . ?
Zn O1W H1W2 121(2) . . ?
H1W1 O1W H1W2 107(2) . . ?
C1 N1 C2 108.59(13) . . ?
C1 N1 C8 128.30(14) . . ?
C2 N1 C8 122.86(14) . . ?
C1 N2 C7 108.57(13) . . ?
C1 N2 C12 128.01(14) . . ?
C7 N2 C12 123.35(13) . . ?
N2 C1 N1 109.40(14) . . ?
N2 C1 Se 126.60(12) . . ?
N1 C1 Se 123.65(12) . . ?
C3 C2 N1 131.40(16) . . ?
C3 C2 C7 122.12(15) . . ?
N1 C2 C7 106.47(14) . . ?
C4 C3 C2 116.23(16) . . ?
C4 C3 H3A 121.9 . . ?
C2 C3 H3A 121.9 . . ?
C3 C4 C5 121.87(17) . . ?
C3 C4 H4A 119.1 . . ?
C5 C4 H4A 119.1 . . ?
C6 C5 C4 121.95(16) . . ?
C6 C5 H5A 119.0 . . ?
C4 C5 H5A 119.0 . . ?
C5 C6 C7 116.28(17) . . ?
C5 C6 H6A 121.9 . . ?
C7 C6 H6A 121.9 . . ?
N2 C7 C2 106.97(14) . . ?
N2 C7 C6 131.47(16) . . ?
C2 C7 C6 121.54(16) . . ?
N1 C8 C9 112.39(14) . . ?
N1 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 114.11(15) . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C11 C10 C9 111.70(16) . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
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 111.41(14) . . ?
N2 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
N2 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 112.32(16) . . ?
C14 C13 H13A 109.1 . . ?
C12 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C13 113.90(17) . . ?
C15 C14 H14A 108.8 . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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 0.48(18) . . . . ?
C12 N2 C1 N1 177.46(15) . . . . ?
C7 N2 C1 Se -172.78(12) . . . . ?
C12 N2 C1 Se 4.2(2) . . . . ?
C2 N1 C1 N2 -0.73(18) . . . . ?
C8 N1 C1 N2 -175.00(15) . . . . ?
C2 N1 C1 Se 172.78(11) . . . . ?
C8 N1 C1 Se -1.5(2) . . . . ?
C1 N1 C2 C3 -178.07(18) . . . . ?
C8 N1 C2 C3 -3.4(3) . . . . ?
C1 N1 C2 C7 0.68(18) . . . . ?
C8 N1 C2 C7 175.33(14) . . . . ?
N1 C2 C3 C4 179.08(17) . . . . ?
C7 C2 C3 C4 0.5(2) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C4 C5 C6 C7 0.0(3) . . . . ?
C1 N2 C7 C2 -0.05(18) . . . . ?
C12 N2 C7 C2 -177.19(14) . . . . ?
C1 N2 C7 C6 178.43(17) . . . . ?
C12 N2 C7 C6 1.3(3) . . . . ?
C3 C2 C7 N2 178.51(15) . . . . ?
N1 C2 C7 N2 -0.38(17) . . . . ?
C3 C2 C7 C6 -0.1(3) . . . . ?
N1 C2 C7 C6 -179.04(15) . . . . ?
C5 C6 C7 N2 -178.41(17) . . . . ?
C5 C6 C7 C2 -0.1(2) . . . . ?
C1 N1 C8 C9 -114.78(18) . . . . ?
C2 N1 C8 C9 71.7(2) . . . . ?
N1 C8 C9 C10 74.3(2) . . . . ?
C8 C9 C10 C11 -174.24(17) . . . . ?
C1 N2 C12 C13 -104.87(19) . . . . ?
C7 N2 C12 C13 71.7(2) . . . . ?
N2 C12 C13 C14 -172.31(15) . . . . ?
C12 C13 C14 C15 61.1(2) . . . . ?

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
O1W H1W1 Cl3 0.802(17) 2.330(17) 3.1307(14) 176(3) 5_666
O1W H1W2 Cl2 0.802(16) 2.307(18) 3.0952(14) 167(3) 5_656
C8 H8B Se 0.99 2.82 3.3450(17) 113.8 .
C12 H12B Se 0.99 2.94 3.4073(17) 110.0 .
C12 H12B Se 0.99 3.03 3.8289(17) 139.1 2_655

_refine_diff_density_max         0.640
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_23
_database_code_depnum_ccdc_archive 'CCDC 1471404'
_audit_update_record             
;
2016-06-18 deposited with the CCDC.
2016-06-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'C30 H44 Cl6 Hg2 N4 Se2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H44 Cl6 Hg2 N4 Se2'
_chemical_formula_sum            'C30 H44 Cl6 Hg2 N4 Se2'
_chemical_formula_weight         1232.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.206(3)
_cell_length_b                   10.945(3)
_cell_length_c                   18.071(5)
_cell_angle_alpha                79.2510(10)
_cell_angle_beta                 85.344(12)
_cell_angle_gamma                77.571(10)
_cell_volume                     1934.9(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7532
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      29.1

_exptl_crystal_description       Triclinic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.115
_exptl_crystal_F_000             1164
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    10.247
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.178
_exptl_absorpt_correction_T_max  0.372
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35283
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_av_R_equivalents  0.1141
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.010
_diffrn_reflns_theta_max         29.134
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             10106
_reflns_number_gt                8259
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b28'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b28'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1113P)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         10106
_refine_ls_number_parameters     401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0710
_refine_ls_wR_factor_ref         0.1811
_refine_ls_wR_factor_gt          0.1709
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.61714(3) 0.10885(3) 0.00930(2) 0.02893(11) Uani 1 1 d . . . . .
Hg2 Hg 0.46980(3) 0.36685(3) 0.45173(2) 0.02985(11) Uani 1 1 d . . . . .
Se1 Se 1.36987(7) 0.33252(6) 0.74945(4) 0.02018(16) Uani 1 1 d . . . . .
Se2 Se 1.27622(7) 0.26397(6) 0.86988(4) 0.02153(16) Uani 1 1 d . . . . .
Cl1 Cl 0.4877(2) 0.61291(17) 0.40646(10) 0.0290(4) Uani 1 1 d . . . . .
Cl2 Cl 0.67671(18) 0.26389(18) 0.40242(11) 0.0299(4) Uani 1 1 d . . . . .
Cl3 Cl 0.24049(19) 0.3613(2) 0.45976(12) 0.0366(4) Uani 1 1 d . . . . .
Cl4 Cl 0.8341(2) 0.02686(19) 0.06057(14) 0.0399(5) Uani 1 1 d . . . . .
Cl5 Cl 0.45186(17) -0.00779(16) 0.09844(9) 0.0237(3) Uani 1 1 d . . . . .
Cl6 Cl 0.55943(18) 0.33647(16) -0.02636(11) 0.0281(4) Uani 1 1 d . . . . .
N1 N 1.1594(6) 0.5267(5) 0.8834(3) 0.0196(11) Uani 1 1 d . . . . .
N1A N 1.2538(6) 0.1535(5) 0.6907(3) 0.0201(11) Uani 1 1 d . . . . .
N2 N 1.0100(6) 0.4056(5) 0.8960(3) 0.0210(12) Uani 1 1 d . . . . .
N2A N 1.1503(6) 0.3527(5) 0.6533(3) 0.0196(11) Uani 1 1 d . . . . .
C1 C 1.1400(6) 0.4089(6) 0.8822(4) 0.0163(11) Uani 1 1 d . . . . .
C1A C 1.2515(6) 0.2766(6) 0.6930(4) 0.0175(12) Uani 1 1 d . . . . .
C2 C 1.0349(6) 0.6016(6) 0.8998(4) 0.0171(12) Uani 1 1 d . . . . .
C2A C 1.1478(7) 0.1501(7) 0.6474(4) 0.0233(14) Uani 1 1 d . . . . .
C3 C 1.0011(7) 0.7286(6) 0.9089(4) 0.0232(14) Uani 1 1 d . . . . .
H3A H 1.0664 0.7802 0.9035 0.028 Uiso 1 1 calc R U . . .
C3A C 1.1061(8) 0.0493(8) 0.6248(5) 0.0314(18) Uani 1 1 d . . . . .
H3AA H 1.1521 -0.0363 0.6384 0.038 Uiso 1 1 calc R U . . .
C4 C 0.8680(7) 0.7749(7) 0.9262(4) 0.0236(14) Uani 1 1 d . . . . .
H4A H 0.8401 0.8605 0.9335 0.028 Uiso 1 1 calc R U . . .
C4A C 0.9945(8) 0.0817(9) 0.5816(4) 0.0335(19) Uani 1 1 d . . . . .
H4AA H 0.9616 0.0159 0.5662 0.040 Uiso 1 1 calc R U . . .
C5A C 0.9288(8) 0.2061(8) 0.5598(4) 0.0315(17) Uani 1 1 d . . . . .
H5AA H 0.8526 0.2229 0.5298 0.038 Uiso 1 1 calc R U . . .
C5 C 0.7714(7) 0.6967(7) 0.9332(4) 0.0267(15) Uani 1 1 d . . . . .
H5A H 0.6803 0.7324 0.9446 0.032 Uiso 1 1 calc R U . . .
C6 C 0.8046(7) 0.5719(7) 0.9241(4) 0.0215(13) Uani 1 1 d . . . . .
H6A H 0.7392 0.5205 0.9289 0.026 Uiso 1 1 calc R U . . .
C6A C 0.9704(7) 0.3076(8) 0.5804(4) 0.0282(15) Uani 1 1 d . . . . .
H6AA H 0.9253 0.3931 0.5652 0.034 Uiso 1 1 calc R U . . .
C7 C 0.9410(6) 0.5245(6) 0.9073(4) 0.0179(12) Uani 1 1 d . . . . .
C7A C 1.0809(7) 0.2764(7) 0.6243(4) 0.0220(13) Uani 1 1 d . . . . .
C8 C 1.2885(7) 0.5694(6) 0.8765(4) 0.0199(13) Uani 1 1 d . . . . .
H8A H 1.3630 0.4941 0.8804 0.024 Uiso 1 1 calc R U . . .
H8B H 1.2935 0.6135 0.9189 0.024 Uiso 1 1 calc R U . . .
C8A C 1.3503(7) 0.0410(7) 0.7263(4) 0.0261(14) Uani 1 1 d . . . . .
H8AA H 1.3174 -0.0365 0.7230 0.031 Uiso 1 1 calc R U . . .
H8AB H 1.3540 0.0449 0.7803 0.031 Uiso 1 1 calc R U . . .
C9 C 1.3064(7) 0.6569(7) 0.8036(4) 0.0236(14) Uani 1 1 d . . . . .
H9A H 1.2404 0.7379 0.8029 0.028 Uiso 1 1 calc R U . . .
H9B H 1.2887 0.6180 0.7612 0.028 Uiso 1 1 calc R U . . .
C9A C 1.4912(7) 0.0306(7) 0.6903(4) 0.0266(15) Uani 1 1 d . . . . .
H9AA H 1.5268 0.1049 0.6972 0.032 Uiso 1 1 calc R U . . .
H9AB H 1.5498 -0.0466 0.7169 0.032 Uiso 1 1 calc R U . . .
C10A C 1.4983(8) 0.0243(8) 0.6070(5) 0.0334(17) Uani 1 1 d . . . . .
H10A H 1.4416 0.1020 0.5797 0.040 Uiso 1 1 calc R U . . .
H10B H 1.4627 -0.0497 0.5995 0.040 Uiso 1 1 calc R U . . .
C10 C 1.4491(8) 0.6841(8) 0.7930(5) 0.0337(18) Uani 1 1 d . . . . .
H10C H 1.4514 0.7540 0.7496 0.040 Uiso 1 1 calc R U . . .
H10D H 1.4699 0.7137 0.8384 0.040 Uiso 1 1 calc R U . . .
C11A C 1.6426(9) 0.0123(9) 0.5746(5) 0.0392(19) Uani 1 1 d . . . . .
H11A H 1.6451 0.0035 0.5215 0.059 Uiso 1 1 calc R U . . .
H11B H 1.6996 -0.0628 0.6029 0.059 Uiso 1 1 calc R U . . .
H11C H 1.6756 0.0884 0.5787 0.059 Uiso 1 1 calc R U . . .
C11 C 1.5575(8) 0.5706(9) 0.7795(5) 0.039(2) Uani 1 1 d . . . . .
H11D H 1.6455 0.5942 0.7750 0.058 Uiso 1 1 calc R U . . .
H11E H 1.5411 0.5438 0.7329 0.058 Uiso 1 1 calc R U . . .
H11F H 1.5559 0.5006 0.8220 0.058 Uiso 1 1 calc R U . . .
C12A C 1.1221(7) 0.4936(6) 0.6376(4) 0.0224(13) Uani 1 1 d . . . . .
H12A H 1.0985 0.5234 0.5843 0.027 Uiso 1 1 calc R U . . .
H12B H 1.2045 0.5233 0.6449 0.027 Uiso 1 1 calc R U . . .
C12 C 0.9479(7) 0.2944(6) 0.8991(4) 0.0205(13) Uani 1 1 d . . . . .
H12C H 0.8688 0.3014 0.9347 0.025 Uiso 1 1 calc R U . . .
H12D H 1.0131 0.2164 0.9190 0.025 Uiso 1 1 calc R U . . .
C13A C 1.0094(7) 0.5519(6) 0.6876(4) 0.0218(13) Uani 1 1 d . . . . .
H13A H 1.0319 0.5220 0.7411 0.026 Uiso 1 1 calc R U . . .
H13B H 0.9260 0.5244 0.6797 0.026 Uiso 1 1 calc R U . . .
C13 C 0.9043(8) 0.2816(7) 0.8232(4) 0.0269(15) Uani 1 1 d . . . . .
H13C H 0.8431 0.3612 0.8015 0.032 Uiso 1 1 calc R U . . .
H13D H 0.9840 0.2682 0.7883 0.032 Uiso 1 1 calc R U . . .
C14A C 0.9862(7) 0.6973(7) 0.6698(5) 0.0266(15) Uani 1 1 d . . . . .
H14A H 1.0676 0.7245 0.6815 0.032 Uiso 1 1 calc R U . . .
H14B H 0.9718 0.7261 0.6153 0.032 Uiso 1 1 calc R U . . .
C14 C 0.8334(9) 0.1714(9) 0.8305(5) 0.036(2) Uani 1 1 d . . . . .
H14C H 0.8940 0.0930 0.8542 0.044 Uiso 1 1 calc R U . . .
H14D H 0.7528 0.1867 0.8645 0.044 Uiso 1 1 calc R U . . .
C15A C 0.8653(8) 0.7605(8) 0.7149(5) 0.0333(17) Uani 1 1 d . . . . .
H15A H 0.8558 0.8530 0.7028 0.050 Uiso 1 1 calc R U . . .
H15B H 0.8789 0.7319 0.7689 0.050 Uiso 1 1 calc R U . . .
H15C H 0.7838 0.7371 0.7017 0.050 Uiso 1 1 calc R U . . .
C15 C 0.7912(10) 0.1506(11) 0.7566(6) 0.051(3) Uani 1 1 d . . . . .
H15D H 0.7476 0.0773 0.7655 0.077 Uiso 1 1 calc R U . . .
H15E H 0.8705 0.1345 0.7226 0.077 Uiso 1 1 calc R U . . .
H15F H 0.7281 0.2264 0.7337 0.077 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 Cl4 2.395(2) . ?
Hg1 Cl6 2.4083(18) . ?
Hg1 Cl5 2.6056(17) . ?
Hg1 Cl5 2.6213(16) 2_655 ?
Hg2 Cl3 2.346(2) . ?
Hg2 Cl2 2.3596(19) . ?
Hg2 Cl1 2.6904(19) 2_666 ?
Hg2 Cl1 2.706(2) . ?
Se1 C1A 1.904(6) . ?
Se1 Se2 2.3611(11) . ?
Se2 C1 1.906(6) . ?
Cl1 Hg2 2.6905(19) 2_666 ?
Cl5 Hg1 2.6213(16) 2_655 ?
N1 C1 1.351(8) . ?
N1 C2 1.398(8) . ?
N1 C8 1.478(8) . ?
N1A C1A 1.351(8) . ?
N1A C2A 1.396(9) . ?
N1A C8A 1.478(9) . ?
N2 C1 1.336(8) . ?
N2 C7 1.383(8) . ?
N2 C12 1.478(8) . ?
N2A C1A 1.342(9) . ?
N2A C7A 1.398(8) . ?
N2A C12A 1.484(9) . ?
C2 C7 1.390(8) . ?
C2 C3 1.396(8) . ?
C2A C3A 1.401(9) . ?
C2A C7A 1.407(10) . ?
C3 C4 1.377(10) . ?
C3 H3A 0.9500 . ?
C3A C4A 1.378(12) . ?
C3A H3AA 0.9500 . ?
C4 C5 1.421(10) . ?
C4 H4A 0.9500 . ?
C4A C5A 1.382(13) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.391(10) . ?
C5A H5AA 0.9500 . ?
C5 C6 1.373(10) . ?
C5 H5A 0.9500 . ?
C6 C7 1.407(9) . ?
C6 H6A 0.9500 . ?
C6A C7A 1.376(10) . ?
C6A H6AA 0.9500 . ?
C8 C9 1.500(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8A C9A 1.520(10) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9 C10 1.539(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9A C10A 1.515(11) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A C11A 1.527(11) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C10 C11 1.517(13) . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C12A C13A 1.509(9) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12 C13 1.517(9) . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C13A C14A 1.533(10) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C13 C14 1.515(9) . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C14A C15A 1.531(10) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14 C15 1.506(12) . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C15 H15F 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
Cl4 Hg1 Cl6 115.22(6) . . ?
Cl4 Hg1 Cl5 105.88(7) . . ?
Cl6 Hg1 Cl5 119.13(6) . . ?
Cl4 Hg1 Cl5 118.86(7) . 2_655 ?
Cl6 Hg1 Cl5 108.14(6) . 2_655 ?
Cl5 Hg1 Cl5 86.95(6) . 2_655 ?
Cl3 Hg2 Cl2 140.80(7) . . ?
Cl3 Hg2 Cl1 101.69(7) . 2_666 ?
Cl2 Hg2 Cl1 106.36(7) . 2_666 ?
Cl3 Hg2 Cl1 106.73(7) . . ?
Cl2 Hg2 Cl1 100.56(6) . . ?
Cl1 Hg2 Cl1 89.19(6) 2_666 . ?
C1A Se1 Se2 96.70(19) . . ?
C1 Se2 Se1 101.2(2) . . ?
Hg2 Cl1 Hg2 90.81(6) 2_666 . ?
Hg1 Cl5 Hg1 93.06(6) . 2_655 ?
C1 N1 C2 107.6(5) . . ?
C1 N1 C8 127.6(6) . . ?
C2 N1 C8 124.6(5) . . ?
C1A N1A C2A 107.6(6) . . ?
C1A N1A C8A 127.3(5) . . ?
C2A N1A C8A 125.1(6) . . ?
C1 N2 C7 108.8(5) . . ?
C1 N2 C12 126.5(6) . . ?
C7 N2 C12 124.7(6) . . ?
C1A N2A C7A 108.3(6) . . ?
C1A N2A C12A 126.3(5) . . ?
C7A N2A C12A 125.2(6) . . ?
N2 C1 N1 109.8(5) . . ?
N2 C1 Se2 123.9(4) . . ?
N1 C1 Se2 126.1(5) . . ?
N2A C1A N1A 110.5(5) . . ?
N2A C1A Se1 125.1(5) . . ?
N1A C1A Se1 124.3(5) . . ?
C7 C2 C3 122.8(6) . . ?
C7 C2 N1 106.9(5) . . ?
C3 C2 N1 130.3(6) . . ?
N1A C2A C3A 132.0(7) . . ?
N1A C2A C7A 107.2(6) . . ?
C3A C2A C7A 120.8(7) . . ?
C4 C3 C2 116.2(6) . . ?
C4 C3 H3A 121.9 . . ?
C2 C3 H3A 121.9 . . ?
C4A C3A C2A 116.1(8) . . ?
C4A C3A H3AA 122.0 . . ?
C2A C3A H3AA 122.0 . . ?
C3 C4 C5 121.1(6) . . ?
C3 C4 H4A 119.4 . . ?
C5 C4 H4A 119.4 . . ?
C3A C4A C5A 122.5(7) . . ?
C3A C4A H4AA 118.7 . . ?
C5A C4A H4AA 118.7 . . ?
C4A C5A C6A 122.2(7) . . ?
C4A C5A H5AA 118.9 . . ?
C6A C5A H5AA 118.9 . . ?
C6 C5 C4 122.6(6) . . ?
C6 C5 H5A 118.7 . . ?
C4 C5 H5A 118.7 . . ?
C5 C6 C7 116.1(6) . . ?
C5 C6 H6A 122.0 . . ?
C7 C6 H6A 122.0 . . ?
C7A C6A C5A 115.9(8) . . ?
C7A C6A H6AA 122.1 . . ?
C5A C6A H6AA 122.1 . . ?
N2 C7 C2 106.9(5) . . ?
N2 C7 C6 132.0(6) . . ?
C2 C7 C6 121.1(6) . . ?
C6A C7A N2A 131.1(7) . . ?
C6A C7A C2A 122.5(6) . . ?
N2A C7A C2A 106.4(6) . . ?
N1 C8 C9 112.9(6) . . ?
N1 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N1A C8A C9A 113.4(6) . . ?
N1A C8A H8AA 108.9 . . ?
C9A C8A H8AA 108.9 . . ?
N1A C8A H8AB 108.9 . . ?
C9A C8A H8AB 108.9 . . ?
H8AA C8A H8AB 107.7 . . ?
C8 C9 C10 111.6(6) . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C10A C9A C8A 113.8(6) . . ?
C10A C9A H9AA 108.8 . . ?
C8A C9A H9AA 108.8 . . ?
C10A C9A H9AB 108.8 . . ?
C8A C9A H9AB 108.8 . . ?
H9AA C9A H9AB 107.7 . . ?
C9A C10A C11A 111.1(6) . . ?
C9A C10A H10A 109.4 . . ?
C11A C10A H10A 109.4 . . ?
C9A C10A H10B 109.4 . . ?
C11A C10A H10B 109.4 . . ?
H10A C10A H10B 108.0 . . ?
C11 C10 C9 114.1(6) . . ?
C11 C10 H10C 108.7 . . ?
C9 C10 H10C 108.7 . . ?
C11 C10 H10D 108.7 . . ?
C9 C10 H10D 108.7 . . ?
H10C C10 H10D 107.6 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10 C11 H11D 109.5 . . ?
C10 C11 H11E 109.5 . . ?
H11D C11 H11E 109.5 . . ?
C10 C11 H11F 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
N2A C12A C13A 112.8(5) . . ?
N2A C12A H12A 109.0 . . ?
C13A C12A H12A 109.0 . . ?
N2A C12A H12B 109.0 . . ?
C13A C12A H12B 109.0 . . ?
H12A C12A H12B 107.8 . . ?
N2 C12 C13 113.4(6) . . ?
N2 C12 H12C 108.9 . . ?
C13 C12 H12C 108.9 . . ?
N2 C12 H12D 108.9 . . ?
C13 C12 H12D 108.9 . . ?
H12C C12 H12D 107.7 . . ?
C12A C13A C14A 110.6(6) . . ?
C12A C13A H13A 109.5 . . ?
C14A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
C14A C13A H13B 109.5 . . ?
H13A C13A H13B 108.1 . . ?
C14 C13 C12 111.1(6) . . ?
C14 C13 H13C 109.4 . . ?
C12 C13 H13C 109.4 . . ?
C14 C13 H13D 109.4 . . ?
C12 C13 H13D 109.4 . . ?
H13C C13 H13D 108.0 . . ?
C15A C14A C13A 112.3(6) . . ?
C15A C14A H14A 109.1 . . ?
C13A C14A H14A 109.1 . . ?
C15A C14A H14B 109.1 . . ?
C13A C14A H14B 109.1 . . ?
H14A C14A H14B 107.9 . . ?
C15 C14 C13 113.9(7) . . ?
C15 C14 H14C 108.8 . . ?
C13 C14 H14C 108.8 . . ?
C15 C14 H14D 108.8 . . ?
C13 C14 H14D 108.8 . . ?
H14C C14 H14D 107.7 . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14 C15 H15D 109.5 . . ?
C14 C15 H15E 109.5 . . ?
H15D C15 H15E 109.5 . . ?
C14 C15 H15F 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 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 -0.4(8) . . . . ?
C12 N2 C1 N1 179.7(6) . . . . ?
C7 N2 C1 Se2 175.6(5) . . . . ?
C12 N2 C1 Se2 -4.3(10) . . . . ?
C2 N1 C1 N2 0.7(8) . . . . ?
C8 N1 C1 N2 175.2(6) . . . . ?
C2 N1 C1 Se2 -175.2(5) . . . . ?
C8 N1 C1 Se2 -0.8(10) . . . . ?
C7A N2A C1A N1A 1.0(7) . . . . ?
C12A N2A C1A N1A -174.7(6) . . . . ?
C7A N2A C1A Se1 -175.9(5) . . . . ?
C12A N2A C1A Se1 8.5(9) . . . . ?
C2A N1A C1A N2A -0.3(7) . . . . ?
C8A N1A C1A N2A 179.2(6) . . . . ?
C2A N1A C1A Se1 176.5(5) . . . . ?
C8A N1A C1A Se1 -3.9(9) . . . . ?
C1 N1 C2 C7 -0.8(7) . . . . ?
C8 N1 C2 C7 -175.4(6) . . . . ?
C1 N1 C2 C3 178.6(7) . . . . ?
C8 N1 C2 C3 4.0(11) . . . . ?
C1A N1A C2A C3A 177.7(7) . . . . ?
C8A N1A C2A C3A -1.9(12) . . . . ?
C1A N1A C2A C7A -0.4(7) . . . . ?
C8A N1A C2A C7A -180.0(6) . . . . ?
C7 C2 C3 C4 0.2(10) . . . . ?
N1 C2 C3 C4 -179.1(7) . . . . ?
N1A C2A C3A C4A 179.8(7) . . . . ?
C7A C2A C3A C4A -2.3(11) . . . . ?
C2 C3 C4 C5 -0.8(11) . . . . ?
C2A C3A C4A C5A 1.7(11) . . . . ?
C3A C4A C5A C6A -0.4(12) . . . . ?
C3 C4 C5 C6 0.7(12) . . . . ?
C4 C5 C6 C7 0.0(11) . . . . ?
C4A C5A C6A C7A -0.3(11) . . . . ?
C1 N2 C7 C2 0.0(8) . . . . ?
C12 N2 C7 C2 179.9(6) . . . . ?
C1 N2 C7 C6 -179.4(7) . . . . ?
C12 N2 C7 C6 0.5(12) . . . . ?
C3 C2 C7 N2 -178.9(6) . . . . ?
N1 C2 C7 N2 0.5(7) . . . . ?
C3 C2 C7 C6 0.5(10) . . . . ?
N1 C2 C7 C6 179.9(6) . . . . ?
C5 C6 C7 N2 178.7(7) . . . . ?
C5 C6 C7 C2 -0.6(10) . . . . ?
C5A C6A C7A N2A 178.5(7) . . . . ?
C5A C6A C7A C2A -0.3(11) . . . . ?
C1A N2A C7A C6A 179.8(7) . . . . ?
C12A N2A C7A C6A -4.5(12) . . . . ?
C1A N2A C7A C2A -1.2(7) . . . . ?
C12A N2A C7A C2A 174.5(6) . . . . ?
N1A C2A C7A C6A -179.9(6) . . . . ?
C3A C2A C7A C6A 1.7(11) . . . . ?
N1A C2A C7A N2A 1.0(7) . . . . ?
C3A C2A C7A N2A -177.4(6) . . . . ?
C1 N1 C8 C9 110.6(8) . . . . ?
C2 N1 C8 C9 -75.9(8) . . . . ?
C1A N1A C8A C9A -69.0(8) . . . . ?
C2A N1A C8A C9A 110.5(7) . . . . ?
N1 C8 C9 C10 -171.8(5) . . . . ?
N1A C8A C9A C10A -58.5(8) . . . . ?
C8A C9A C10A C11A -179.3(7) . . . . ?
C8 C9 C10 C11 69.0(8) . . . . ?
C1A N2A C12A C13A -101.7(7) . . . . ?
C7A N2A C12A C13A 83.4(8) . . . . ?
C1 N2 C12 C13 -88.5(8) . . . . ?
C7 N2 C12 C13 91.6(8) . . . . ?
N2A C12A C13A C14A 179.1(6) . . . . ?
N2 C12 C13 C14 -176.3(6) . . . . ?
C12A C13A C14A C15A 175.4(6) . . . . ?
C12 C13 C14 C15 -178.1(8) . . . . ?

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 Cl4 0.95 2.73 3.596(6) 151.9 2_766
C3A H3AA Cl2 0.95 2.90 3.753(8) 150.2 2_756
C6 H6A Cl6 0.95 2.97 3.905(7) 168.4 1_556
C6A H6AA Cl3 0.95 2.83 3.769(9) 170.3 2_666
C8 H8A Se2 0.99 2.89 3.396(6) 112.9 .
C8 H8A Cl6 0.99 2.79 3.648(7) 144.8 1_656
C8 H8B Cl6 0.99 2.75 3.635(6) 149.7 2_766
C8A H8AB Se2 0.99 3.07 3.809(7) 132.6 .
C8A H8AB Cl5 0.99 2.99 3.813(8) 141.7 2_756
C9 H9B Se1 0.99 3.10 3.766(7) 126.0 .
C9A H9AA Se1 0.99 2.93 3.597(7) 125.6 .
C12A H12B Cl2 0.99 2.82 3.629(7) 139.8 2_766
C12 H12D Cl4 0.99 2.76 3.713(7) 162.5 2_756

_refine_diff_density_max         4.085
_refine_diff_density_min         -6.850
_refine_diff_density_rms         0.387

