# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_nelson_cuseipr
_database_code_depnum_ccdc_archive 'CCDC 1837514'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-05-30 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         ?
_chemical_formula_sum            'C69 H56 Cl Cu N2 Se'
_chemical_formula_weight         1091.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
Cl Cl 0.1484 0.1585 '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'
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'

_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                   12.8581(7)
_cell_length_b                   17.3981(9)
_cell_length_c                   25.6343(15)
_cell_angle_alpha                90
_cell_angle_beta                 103.042(5)
_cell_angle_gamma                90
_cell_volume                     5586.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8042
_cell_measurement_theta_min      3.2564
_cell_measurement_theta_max      29.0049


_exptl_crystal_description       'cut from large block'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_F_000             2256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    1.134
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.90409
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32948
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.263
_diffrn_reflns_theta_max         28.994
_diffrn_reflns_theta_full        27.000
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13415
_reflns_number_gt                9045
_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
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    SIR92
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  SHELXL-2014
_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)+(0.0340P)²+2.4476P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13415
_refine_ls_number_parameters     669
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1157
_refine_ls_wR_factor_gt          0.0970
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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_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
Cu1 Cu 0.43080(3) 0.20160(2) 0.71862(2) 0.03373(11) Uani 1 1 d . . . . .
Se1 Se 0.59355(2) 0.15218(2) 0.72244(2) 0.03012(9) Uani 1 1 d . . . . .
Cl1 Cl 0.26620(6) 0.21974(5) 0.71027(4) 0.0488(2) Uani 1 1 d . . . . .
N1 N 0.66124(15) 0.31188(12) 0.73140(9) 0.0183(5) Uani 1 1 d . . . . .
N2 N 0.78560(15) 0.23325(12) 0.72244(9) 0.0183(5) Uani 1 1 d . . . . .
C1 C 0.68185(19) 0.23720(14) 0.72499(11) 0.0189(5) Uani 1 1 d . . . . .
C2 C 0.75342(19) 0.35527(15) 0.73381(11) 0.0212(6) Uani 1 1 d . . . . .
H2 H 0.7606 0.4093 0.7387 0.025 Uiso 1 1 calc R U . . .
C3 C 0.82959(19) 0.30595(14) 0.72792(11) 0.0211(6) Uani 1 1 d . . . . .
H3 H 0.9013 0.3187 0.7276 0.025 Uiso 1 1 calc R U . . .
C4 C 0.55984(19) 0.34415(14) 0.73636(11) 0.0202(6) Uani 1 1 d . . . . .
C5 C 0.5394(2) 0.35173(15) 0.78677(11) 0.0224(6) Uani 1 1 d . . . . .
C6 C 0.4421(2) 0.38460(16) 0.79010(12) 0.0262(6) Uani 1 1 d . . . . .
H6 H 0.4258 0.3904 0.8242 0.031 Uiso 1 1 calc R U . . .
C7 C 0.3689(2) 0.40895(16) 0.74512(12) 0.0263(6) Uani 1 1 d . . . . .
C8 C 0.3937(2) 0.40226(15) 0.69521(12) 0.0260(6) Uani 1 1 d . . . . .
H8 H 0.3441 0.4201 0.6643 0.031 Uiso 1 1 calc R U . . .
C9 C 0.48981(19) 0.36995(15) 0.68942(12) 0.0216(6) Uani 1 1 d . . . . .
C10 C 0.6237(2) 0.33057(16) 0.83653(11) 0.0254(6) Uani 1 1 d . . . . .
H10 H 0.6640 0.2862 0.8261 0.030 Uiso 1 1 calc R U . . .
C11 C 0.5773(2) 0.30229(16) 0.88285(12) 0.0251(6) Uani 1 1 d . . . . .
C12 C 0.5854(2) 0.34313(17) 0.92959(12) 0.0304(7) Uani 1 1 d . . . . .
H12 H 0.6201 0.3917 0.9334 0.036 Uiso 1 1 calc R U . . .
C13 C 0.5437(2) 0.31475(19) 0.97117(13) 0.0347(7) Uani 1 1 d . . . . .
H13 H 0.5502 0.3437 1.0032 0.042 Uiso 1 1 calc R U . . .
C14 C 0.4935(2) 0.24520(19) 0.96607(14) 0.0392(8) Uani 1 1 d . . . . .
H14 H 0.4648 0.2256 0.9945 0.047 Uiso 1 1 calc R U . . .
C15 C 0.4845(3) 0.2038(2) 0.91977(15) 0.0514(10) Uani 1 1 d . . . . .
H15 H 0.4499 0.1552 0.9162 0.062 Uiso 1 1 calc R U . . .
C16 C 0.5253(3) 0.23215(19) 0.87830(14) 0.0422(8) Uani 1 1 d . . . . .
H16 H 0.5176 0.2032 0.8462 0.051 Uiso 1 1 calc R U . . .
C17 C 0.7057(2) 0.39528(17) 0.85332(12) 0.0293(7) Uani 1 1 d . . . . .
C18 C 0.8047(2) 0.3771(2) 0.88461(15) 0.0445(9) Uani 1 1 d . . . . .
H18 H 0.8203 0.3252 0.8950 0.053 Uiso 1 1 calc R U . . .
C19 C 0.8816(3) 0.4331(3) 0.90119(18) 0.0593(11) Uani 1 1 d . . . . .
H19 H 0.9491 0.4196 0.9230 0.071 Uiso 1 1 calc R U . . .
C20 C 0.8597(3) 0.5079(2) 0.88593(17) 0.0554(11) Uani 1 1 d . . . . .
H20 H 0.9125 0.5464 0.8969 0.066 Uiso 1 1 calc R U . . .
C21 C 0.7630(3) 0.5271(2) 0.85519(16) 0.0549(10) Uani 1 1 d . . . . .
H21 H 0.7479 0.5791 0.8449 0.066 Uiso 1 1 calc R U . . .
C22 C 0.6856(3) 0.47060(19) 0.83859(15) 0.0462(9) Uani 1 1 d . . . . .
H22 H 0.6182 0.4844 0.8168 0.055 Uiso 1 1 calc R U . . .
C23 C 0.5238(2) 0.36915(15) 0.63672(11) 0.0229(6) Uani 1 1 d . . . . .
H23 H 0.5630 0.3197 0.6358 0.027 Uiso 1 1 calc R U . . .
C24 C 0.4321(2) 0.36915(17) 0.58678(12) 0.0265(6) Uani 1 1 d . . . . .
C25 C 0.3549(2) 0.31153(19) 0.58088(13) 0.0366(7) Uani 1 1 d . . . . .
H25 H 0.3566 0.2754 0.6089 0.044 Uiso 1 1 calc R U . . .
C26 C 0.2759(2) 0.3068(2) 0.53445(14) 0.0421(8) Uani 1 1 d . . . . .
H26 H 0.2237 0.2673 0.5307 0.051 Uiso 1 1 calc R U . . .
C27 C 0.2719(2) 0.3587(2) 0.49359(14) 0.0416(8) Uani 1 1 d . . . . .
H27 H 0.2179 0.3547 0.4616 0.050 Uiso 1 1 calc R U . . .
C28 C 0.3464(2) 0.4164(2) 0.49935(13) 0.0393(8) Uani 1 1 d . . . . .
H28 H 0.3435 0.4527 0.4714 0.047 Uiso 1 1 calc R U . . .
C29 C 0.4258(2) 0.42187(18) 0.54573(13) 0.0316(7) Uani 1 1 d . . . . .
H29 H 0.4766 0.4623 0.5494 0.038 Uiso 1 1 calc R U . . .
C30 C 0.6057(2) 0.43333(17) 0.63690(12) 0.0258(6) Uani 1 1 d . . . . .
C31 C 0.5984(2) 0.50253(17) 0.66202(13) 0.0323(7) Uani 1 1 d . . . . .
H31 H 0.5384 0.5124 0.6768 0.039 Uiso 1 1 calc R U . . .
C32 C 0.6775(2) 0.55802(19) 0.66601(14) 0.0398(8) Uani 1 1 d . . . . .
H32 H 0.6717 0.6054 0.6836 0.048 Uiso 1 1 calc R U . . .
C33 C 0.7644(2) 0.5439(2) 0.64435(15) 0.0441(9) Uani 1 1 d . . . . .
H33 H 0.8195 0.5812 0.6476 0.053 Uiso 1 1 calc R U . . .
C34 C 0.7714(2) 0.4762(2) 0.61816(14) 0.0425(9) Uani 1 1 d . . . . .
H34 H 0.8305 0.4671 0.6025 0.051 Uiso 1 1 calc R U . . .
C35 C 0.6924(2) 0.42064(19) 0.61444(13) 0.0345(7) Uani 1 1 d . . . . .
H35 H 0.6980 0.3737 0.5964 0.041 Uiso 1 1 calc R U . . .
C36 C 0.2635(2) 0.44311(18) 0.74923(14) 0.0368(8) Uani 1 1 d . . . . .
H36A H 0.2607 0.4472 0.7870 0.055 Uiso 1 1 calc R U . . .
H36B H 0.2053 0.4100 0.7305 0.055 Uiso 1 1 calc R U . . .
H36C H 0.2560 0.4943 0.7329 0.055 Uiso 1 1 calc R U . . .
C37 C 0.84580(18) 0.16330(14) 0.72294(11) 0.0199(6) Uani 1 1 d . . . . .
C38 C 0.90385(19) 0.13716(14) 0.77205(11) 0.0204(6) Uani 1 1 d . . . . .
C39 C 0.95924(19) 0.06809(15) 0.77199(12) 0.0219(6) Uani 1 1 d . . . . .
H39 H 0.9988 0.0481 0.8050 0.026 Uiso 1 1 calc R U . . .
C40 C 0.95822(19) 0.02819(15) 0.72566(12) 0.0241(6) Uani 1 1 d . . . . .
C41 C 0.90242(19) 0.05740(15) 0.67753(12) 0.0231(6) Uani 1 1 d . . . . .
H41 H 0.9030 0.0302 0.6455 0.028 Uiso 1 1 calc R U . . .
C42 C 0.84521(19) 0.12584(15) 0.67468(12) 0.0211(6) Uani 1 1 d . . . . .
C43 C 0.9100(2) 0.18024(16) 0.82452(12) 0.0239(6) Uani 1 1 d . . . . .
H43 H 0.8520 0.2197 0.8174 0.029 Uiso 1 1 calc R U . . .
C44 C 0.8848(2) 0.12555(16) 0.86624(12) 0.0286(6) Uani 1 1 d . . . . .
C45 C 0.7802(2) 0.11345(18) 0.86970(14) 0.0375(8) Uani 1 1 d . . . . .
H45 H 0.7246 0.1431 0.8482 0.045 Uiso 1 1 calc R U . . .
C46 C 0.7556(3) 0.0588(2) 0.90411(16) 0.0498(10) Uani 1 1 d . . . . .
H46 H 0.6835 0.0517 0.9065 0.060 Uiso 1 1 calc R U . . .
C47 C 0.8343(4) 0.0148(2) 0.93473(17) 0.0607(12) Uani 1 1 d . . . . .
H47 H 0.8168 -0.0240 0.9573 0.073 Uiso 1 1 calc R U . . .
C48 C 0.9396(3) 0.0272(2) 0.93267(15) 0.0529(10) Uani 1 1 d . . . . .
H48 H 0.9947 -0.0028 0.9542 0.063 Uiso 1 1 calc R U . . .
C49 C 0.9644(3) 0.08287(18) 0.89952(13) 0.0387(8) Uani 1 1 d . . . . .
H49 H 1.0371 0.0924 0.8993 0.046 Uiso 1 1 calc R U . . .
C50 C 1.0153(2) 0.22384(16) 0.84365(13) 0.0280(7) Uani 1 1 d . . . . .
C51 C 1.0357(2) 0.26057(18) 0.89314(14) 0.0366(8) Uani 1 1 d . . . . .
H51 H 0.9854 0.2562 0.9150 0.044 Uiso 1 1 calc R U . . .
C52 C 1.1272(3) 0.3031(2) 0.91118(15) 0.0478(9) Uani 1 1 d . . . . .
H52 H 1.1387 0.3286 0.9448 0.057 Uiso 1 1 calc R U . . .
C53 C 1.2019(3) 0.3087(2) 0.88028(17) 0.0499(10) Uani 1 1 d . . . . .
H53 H 1.2657 0.3372 0.8929 0.060 Uiso 1 1 calc R U . . .
C54 C 1.1840(2) 0.27295(19) 0.83138(16) 0.0437(9) Uani 1 1 d . . . . .
H54 H 1.2355 0.2770 0.8101 0.052 Uiso 1 1 calc R U . . .
C55 C 1.0907(2) 0.23058(17) 0.81257(14) 0.0333(7) Uani 1 1 d . . . . .
H55 H 1.0788 0.2064 0.7785 0.040 Uiso 1 1 calc R U . . .
C56 C 0.7887(2) 0.15819(16) 0.62045(12) 0.0247(6) Uani 1 1 d . . . . .
H56 H 0.7261 0.1885 0.6262 0.030 Uiso 1 1 calc R U . . .
C57 C 0.7446(2) 0.09271(16) 0.58213(12) 0.0282(6) Uani 1 1 d . . . . .
C58 C 0.6542(2) 0.05394(18) 0.58969(14) 0.0375(8) Uani 1 1 d . . . . .
H58 H 0.6191 0.0709 0.6165 0.045 Uiso 1 1 calc R U . . .
C59 C 0.6155(3) -0.0088(2) 0.55848(16) 0.0505(10) Uani 1 1 d . . . . .
H59 H 0.5538 -0.0349 0.5638 0.061 Uiso 1 1 calc R U . . .
C60 C 0.6658(3) -0.0338(2) 0.51965(16) 0.0555(10) Uani 1 1 d . . . . .
H60 H 0.6393 -0.0773 0.4984 0.067 Uiso 1 1 calc R U . . .
C61 C 0.7538(3) 0.0040(2) 0.51164(15) 0.0493(9) Uani 1 1 d . . . . .
H61 H 0.7879 -0.0130 0.4845 0.059 Uiso 1 1 calc R U . . .
C62 C 0.7938(3) 0.06680(18) 0.54286(13) 0.0382(8) Uani 1 1 d . . . . .
H62 H 0.8556 0.0923 0.5372 0.046 Uiso 1 1 calc R U . . .
C63 C 0.8591(2) 0.21316(16) 0.59736(13) 0.0292(7) Uani 1 1 d . . . . .
C64 C 0.8138(3) 0.25387(18) 0.55117(14) 0.0386(8) Uani 1 1 d . . . . .
H64 H 0.7399 0.2481 0.5354 0.046 Uiso 1 1 calc R U . . .
C65 C 0.8754(3) 0.3030(2) 0.52777(16) 0.0525(10) Uani 1 1 d . . . . .
H65 H 0.8435 0.3307 0.4963 0.063 Uiso 1 1 calc R U . . .
C66 C 0.9828(3) 0.3116(2) 0.55020(18) 0.0598(11) Uani 1 1 d . . . . .
H66 H 1.0252 0.3446 0.5340 0.072 Uiso 1 1 calc R U . . .
C67 C 1.0279(3) 0.2725(2) 0.59575(17) 0.0545(11) Uani 1 1 d . . . . .
H67 H 1.1018 0.2788 0.6113 0.065 Uiso 1 1 calc R U . . .
C68 C 0.9668(2) 0.22323(19) 0.61986(15) 0.0412(8) Uani 1 1 d . . . . .
H68 H 0.9992 0.1966 0.6517 0.049 Uiso 1 1 calc R U . . .
C69 C 1.0159(2) -0.04759(17) 0.72786(14) 0.0343(7) Uani 1 1 d . . . . .
H69A H 1.0488 -0.0602 0.7652 0.051 Uiso 1 1 calc R U . . .
H69B H 1.0714 -0.0438 0.7073 0.051 Uiso 1 1 calc R U . . .
H69C H 0.9650 -0.0880 0.7125 0.051 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
Cu1 Cl1 2.1025(8) . ?
Cu1 Se1 2.2441(4) . ?
Se1 C1 1.857(2) . ?
N1 C1 1.343(3) . ?
N1 C2 1.395(3) . ?
N1 C4 1.451(3) . ?
N2 C1 1.352(3) . ?
N2 C3 1.380(3) . ?
N2 C37 1.441(3) . ?
C2 C3 1.336(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.382(4) . ?
C4 C9 1.404(4) . ?
C5 C6 1.396(3) . ?
C5 C10 1.521(4) . ?
C6 C7 1.380(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(4) . ?
C7 C36 1.505(3) . ?
C8 C9 1.395(3) . ?
C8 H8 0.9500 . ?
C9 C23 1.511(4) . ?
C10 C11 1.526(4) . ?
C10 C17 1.537(4) . ?
C10 H10 1.0000 . ?
C11 C12 1.376(4) . ?
C11 C16 1.384(4) . ?
C12 C13 1.387(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.364(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.371(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.372(4) . ?
C17 C18 1.379(4) . ?
C18 C19 1.384(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.370(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.355(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.532(4) . ?
C23 C30 1.534(4) . ?
C23 H23 1.0000 . ?
C24 C29 1.385(4) . ?
C24 C25 1.395(4) . ?
C25 C26 1.382(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.375(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.372(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.378(4) . ?
C30 C35 1.383(4) . ?
C31 C32 1.389(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.377(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.369(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.387(4) . ?
C37 C42 1.397(4) . ?
C38 C39 1.397(3) . ?
C38 C43 1.526(4) . ?
C39 C40 1.373(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.377(4) . ?
C40 C69 1.507(4) . ?
C41 C42 1.393(4) . ?
C41 H41 0.9500 . ?
C42 C56 1.524(4) . ?
C43 C44 1.520(4) . ?
C43 C50 1.533(4) . ?
C43 H43 1.0000 . ?
C44 C45 1.384(4) . ?
C44 C49 1.390(4) . ?
C45 C46 1.382(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.366(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.372(5) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.392(4) . ?
C50 C55 1.392(4) . ?
C51 C52 1.379(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.380(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.372(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.398(4) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C63 1.526(4) . ?
C56 C57 1.527(4) . ?
C56 H56 1.0000 . ?
C57 C62 1.379(4) . ?
C57 C58 1.395(4) . ?
C58 C59 1.378(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.374(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.364(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.383(5) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C68 1.386(4) . ?
C63 C64 1.390(4) . ?
C64 C65 1.391(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.379(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.363(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.397(4) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 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
Cl1 Cu1 Se1 165.79(3) . . ?
C1 Se1 Cu1 104.66(7) . . ?
C1 N1 C2 109.9(2) . . ?
C1 N1 C4 126.2(2) . . ?
C2 N1 C4 123.9(2) . . ?
C1 N2 C3 109.6(2) . . ?
C1 N2 C37 125.2(2) . . ?
C3 N2 C37 124.50(19) . . ?
N1 C1 N2 106.2(2) . . ?
N1 C1 Se1 129.70(17) . . ?
N2 C1 Se1 124.05(18) . . ?
C3 C2 N1 106.5(2) . . ?
C3 C2 H2 126.7 . . ?
N1 C2 H2 126.7 . . ?
C2 C3 N2 107.8(2) . . ?
C2 C3 H3 126.1 . . ?
N2 C3 H3 126.1 . . ?
C5 C4 C9 123.4(2) . . ?
C5 C4 N1 118.9(2) . . ?
C9 C4 N1 117.6(2) . . ?
C4 C5 C6 117.3(3) . . ?
C4 C5 C10 120.8(2) . . ?
C6 C5 C10 121.8(3) . . ?
C7 C6 C5 121.7(3) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C8 119.2(2) . . ?
C6 C7 C36 121.2(3) . . ?
C8 C7 C36 119.6(3) . . ?
C7 C8 C9 121.6(3) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C4 116.7(3) . . ?
C8 C9 C23 122.7(3) . . ?
C4 C9 C23 120.3(2) . . ?
C5 C10 C11 113.7(2) . . ?
C5 C10 C17 111.8(2) . . ?
C11 C10 C17 112.5(2) . . ?
C5 C10 H10 106.1 . . ?
C11 C10 H10 106.1 . . ?
C17 C10 H10 106.1 . . ?
C12 C11 C16 118.0(3) . . ?
C12 C11 C10 123.0(3) . . ?
C16 C11 C10 119.0(3) . . ?
C11 C12 C13 121.2(3) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 119.6(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.7(3) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C22 C17 C18 118.1(3) . . ?
C22 C17 C10 123.2(3) . . ?
C18 C17 C10 118.7(3) . . ?
C17 C18 C19 121.3(4) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C20 C19 C18 119.6(4) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.0(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C21 120.8(3) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C9 C23 C24 115.1(2) . . ?
C9 C23 C30 109.1(2) . . ?
C24 C23 C30 113.6(2) . . ?
C9 C23 H23 106.1 . . ?
C24 C23 H23 106.1 . . ?
C30 C23 H23 106.1 . . ?
C29 C24 C25 118.4(3) . . ?
C29 C24 C23 122.5(3) . . ?
C25 C24 C23 119.0(3) . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 120.7(3) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 119.5(3) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 120.3(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C24 C29 C28 120.8(3) . . ?
C24 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C35 118.7(3) . . ?
C31 C30 C23 121.2(2) . . ?
C35 C30 C23 120.0(3) . . ?
C30 C31 C32 121.0(3) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C33 C32 C31 119.6(3) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.3(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C30 C35 C34 120.4(3) . . ?
C30 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C7 C36 H36A 109.5 . . ?
C7 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C7 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 123.0(2) . . ?
C38 C37 N2 117.6(2) . . ?
C42 C37 N2 119.4(2) . . ?
C37 C38 C39 116.8(3) . . ?
C37 C38 C43 123.3(2) . . ?
C39 C38 C43 119.9(2) . . ?
C40 C39 C38 122.0(3) . . ?
C40 C39 H39 119.0 . . ?
C38 C39 H39 119.0 . . ?
C39 C40 C41 119.3(2) . . ?
C39 C40 C69 120.1(3) . . ?
C41 C40 C69 120.6(3) . . ?
C40 C41 C42 121.7(3) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
C41 C42 C37 117.1(3) . . ?
C41 C42 C56 120.1(3) . . ?
C37 C42 C56 122.8(2) . . ?
C44 C43 C38 109.6(2) . . ?
C44 C43 C50 113.5(2) . . ?
C38 C43 C50 113.1(2) . . ?
C44 C43 H43 106.7 . . ?
C38 C43 H43 106.7 . . ?
C50 C43 H43 106.7 . . ?
C45 C44 C49 118.1(3) . . ?
C45 C44 C43 120.4(3) . . ?
C49 C44 C43 121.4(3) . . ?
C46 C45 C44 120.8(3) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C47 C46 C45 120.4(3) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 119.7(3) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C49 C48 C47 120.0(4) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C44 121.0(3) . . ?
C48 C49 H49 119.5 . . ?
C44 C49 H49 119.5 . . ?
C51 C50 C55 118.1(3) . . ?
C51 C50 C43 119.3(3) . . ?
C55 C50 C43 122.5(3) . . ?
C52 C51 C50 121.6(3) . . ?
C52 C51 H51 119.2 . . ?
C50 C51 H51 119.2 . . ?
C51 C52 C53 119.8(3) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C54 C53 C52 119.9(3) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C53 C54 C55 120.6(3) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C50 C55 C54 120.1(3) . . ?
C50 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C42 C56 C63 112.5(2) . . ?
C42 C56 C57 110.0(2) . . ?
C63 C56 C57 112.6(2) . . ?
C42 C56 H56 107.1 . . ?
C63 C56 H56 107.1 . . ?
C57 C56 H56 107.1 . . ?
C62 C57 C58 118.5(3) . . ?
C62 C57 C56 123.3(3) . . ?
C58 C57 C56 118.1(3) . . ?
C59 C58 C57 120.4(3) . . ?
C59 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
C60 C59 C58 120.2(3) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C61 C60 C59 120.0(4) . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C61 C62 120.4(3) . . ?
C60 C61 H61 119.8 . . ?
C62 C61 H61 119.8 . . ?
C57 C62 C61 120.6(3) . . ?
C57 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C68 C63 C64 118.5(3) . . ?
C68 C63 C56 122.9(3) . . ?
C64 C63 C56 118.6(3) . . ?
C63 C64 C65 120.7(3) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C66 C65 C64 120.1(4) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C67 C66 C65 119.8(3) . . ?
C67 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
C66 C67 C68 120.8(3) . . ?
C66 C67 H67 119.6 . . ?
C68 C67 H67 119.6 . . ?
C63 C68 C67 120.1(3) . . ?
C63 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C40 C69 H69A 109.5 . . ?
C40 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C40 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 -1.0(3) . . . . ?
C4 N1 C1 N2 -179.8(2) . . . . ?
C2 N1 C1 Se1 176.7(2) . . . . ?
C4 N1 C1 Se1 -2.1(4) . . . . ?
C3 N2 C1 N1 0.7(3) . . . . ?
C37 N2 C1 N1 171.1(2) . . . . ?
C3 N2 C1 Se1 -177.2(2) . . . . ?
C37 N2 C1 Se1 -6.7(4) . . . . ?
Cu1 Se1 C1 N1 9.3(3) . . . . ?
Cu1 Se1 C1 N2 -173.4(2) . . . . ?
C1 N1 C2 C3 1.0(3) . . . . ?
C4 N1 C2 C3 179.8(2) . . . . ?
N1 C2 C3 N2 -0.5(3) . . . . ?
C1 N2 C3 C2 -0.1(3) . . . . ?
C37 N2 C3 C2 -170.6(3) . . . . ?
C1 N1 C4 C5 90.5(3) . . . . ?
C2 N1 C4 C5 -88.1(3) . . . . ?
C1 N1 C4 C9 -92.9(3) . . . . ?
C2 N1 C4 C9 88.5(3) . . . . ?
C9 C4 C5 C6 2.2(4) . . . . ?
N1 C4 C5 C6 178.6(2) . . . . ?
C9 C4 C5 C10 -173.3(2) . . . . ?
N1 C4 C5 C10 3.1(4) . . . . ?
C4 C5 C6 C7 -0.2(4) . . . . ?
C10 C5 C6 C7 175.2(3) . . . . ?
C5 C6 C7 C8 -1.5(4) . . . . ?
C5 C6 C7 C36 179.0(3) . . . . ?
C6 C7 C8 C9 1.4(4) . . . . ?
C36 C7 C8 C9 -179.1(3) . . . . ?
C7 C8 C9 C4 0.4(4) . . . . ?
C7 C8 C9 C23 -173.7(3) . . . . ?
C5 C4 C9 C8 -2.3(4) . . . . ?
N1 C4 C9 C8 -178.7(2) . . . . ?
C5 C4 C9 C23 172.0(2) . . . . ?
N1 C4 C9 C23 -4.5(4) . . . . ?
C4 C5 C10 C11 -150.1(3) . . . . ?
C6 C5 C10 C11 34.7(4) . . . . ?
C4 C5 C10 C17 81.2(3) . . . . ?
C6 C5 C10 C17 -94.0(3) . . . . ?
C5 C10 C11 C12 -111.9(3) . . . . ?
C17 C10 C11 C12 16.5(4) . . . . ?
C5 C10 C11 C16 68.7(3) . . . . ?
C17 C10 C11 C16 -162.9(3) . . . . ?
C16 C11 C12 C13 0.6(4) . . . . ?
C10 C11 C12 C13 -178.8(3) . . . . ?
C11 C12 C13 C14 -0.1(5) . . . . ?
C12 C13 C14 C15 0.0(5) . . . . ?
C13 C14 C15 C16 -0.4(6) . . . . ?
C14 C15 C16 C11 0.9(6) . . . . ?
C12 C11 C16 C15 -1.0(5) . . . . ?
C10 C11 C16 C15 178.5(3) . . . . ?
C5 C10 C17 C22 22.0(4) . . . . ?
C11 C10 C17 C22 -107.3(3) . . . . ?
C5 C10 C17 C18 -157.8(3) . . . . ?
C11 C10 C17 C18 72.9(3) . . . . ?
C22 C17 C18 C19 0.5(5) . . . . ?
C10 C17 C18 C19 -179.6(3) . . . . ?
C17 C18 C19 C20 -0.6(6) . . . . ?
C18 C19 C20 C21 0.6(6) . . . . ?
C19 C20 C21 C22 -0.5(6) . . . . ?
C18 C17 C22 C21 -0.4(5) . . . . ?
C10 C17 C22 C21 179.7(3) . . . . ?
C20 C21 C22 C17 0.5(6) . . . . ?
C8 C9 C23 C24 -28.0(4) . . . . ?
C4 C9 C23 C24 158.2(2) . . . . ?
C8 C9 C23 C30 101.1(3) . . . . ?
C4 C9 C23 C30 -72.7(3) . . . . ?
C9 C23 C24 C29 127.7(3) . . . . ?
C30 C23 C24 C29 0.9(4) . . . . ?
C9 C23 C24 C25 -55.9(3) . . . . ?
C30 C23 C24 C25 177.3(2) . . . . ?
C29 C24 C25 C26 1.4(4) . . . . ?
C23 C24 C25 C26 -175.2(3) . . . . ?
C24 C25 C26 C27 -0.2(5) . . . . ?
C25 C26 C27 C28 -0.9(5) . . . . ?
C26 C27 C28 C29 0.7(5) . . . . ?
C25 C24 C29 C28 -1.6(4) . . . . ?
C23 C24 C29 C28 174.9(3) . . . . ?
C27 C28 C29 C24 0.6(5) . . . . ?
C9 C23 C30 C31 -35.3(4) . . . . ?
C24 C23 C30 C31 94.5(3) . . . . ?
C9 C23 C30 C35 140.7(3) . . . . ?
C24 C23 C30 C35 -89.5(3) . . . . ?
C35 C30 C31 C32 -1.5(5) . . . . ?
C23 C30 C31 C32 174.5(3) . . . . ?
C30 C31 C32 C33 0.3(5) . . . . ?
C31 C32 C33 C34 1.3(5) . . . . ?
C32 C33 C34 C35 -1.6(5) . . . . ?
C31 C30 C35 C34 1.2(4) . . . . ?
C23 C30 C35 C34 -174.9(3) . . . . ?
C33 C34 C35 C30 0.3(5) . . . . ?
C1 N2 C37 C38 -93.2(3) . . . . ?
C3 N2 C37 C38 75.9(3) . . . . ?
C1 N2 C37 C42 88.0(3) . . . . ?
C3 N2 C37 C42 -102.9(3) . . . . ?
C42 C37 C38 C39 -3.1(4) . . . . ?
N2 C37 C38 C39 178.2(2) . . . . ?
C42 C37 C38 C43 176.3(2) . . . . ?
N2 C37 C38 C43 -2.4(3) . . . . ?
C37 C38 C39 C40 1.0(4) . . . . ?
C43 C38 C39 C40 -178.4(2) . . . . ?
C38 C39 C40 C41 1.0(4) . . . . ?
C38 C39 C40 C69 -177.7(2) . . . . ?
C39 C40 C41 C42 -1.2(4) . . . . ?
C69 C40 C41 C42 177.6(2) . . . . ?
C40 C41 C42 C37 -0.7(4) . . . . ?
C40 C41 C42 C56 177.2(2) . . . . ?
C38 C37 C42 C41 3.0(4) . . . . ?
N2 C37 C42 C41 -178.4(2) . . . . ?
C38 C37 C42 C56 -174.9(2) . . . . ?
N2 C37 C42 C56 3.8(3) . . . . ?
C37 C38 C43 C44 129.7(3) . . . . ?
C39 C38 C43 C44 -50.9(3) . . . . ?
C37 C38 C43 C50 -102.7(3) . . . . ?
C39 C38 C43 C50 76.8(3) . . . . ?
C38 C43 C44 C45 -86.8(3) . . . . ?
C50 C43 C44 C45 145.8(3) . . . . ?
C38 C43 C44 C49 89.2(3) . . . . ?
C50 C43 C44 C49 -38.3(4) . . . . ?
C49 C44 C45 C46 -2.0(5) . . . . ?
C43 C44 C45 C46 174.1(3) . . . . ?
C44 C45 C46 C47 -1.0(5) . . . . ?
C45 C46 C47 C48 2.4(6) . . . . ?
C46 C47 C48 C49 -0.7(6) . . . . ?
C47 C48 C49 C44 -2.4(5) . . . . ?
C45 C44 C49 C48 3.7(5) . . . . ?
C43 C44 C49 C48 -172.3(3) . . . . ?
C44 C43 C50 C51 -49.2(3) . . . . ?
C38 C43 C50 C51 -174.8(3) . . . . ?
C44 C43 C50 C55 133.1(3) . . . . ?
C38 C43 C50 C55 7.5(4) . . . . ?
C55 C50 C51 C52 0.5(5) . . . . ?
C43 C50 C51 C52 -177.3(3) . . . . ?
C50 C51 C52 C53 -1.3(5) . . . . ?
C51 C52 C53 C54 1.1(6) . . . . ?
C52 C53 C54 C55 -0.2(6) . . . . ?
C51 C50 C55 C54 0.3(4) . . . . ?
C43 C50 C55 C54 178.1(3) . . . . ?
C53 C54 C55 C50 -0.5(5) . . . . ?
C41 C42 C56 C63 -90.8(3) . . . . ?
C37 C42 C56 C63 87.0(3) . . . . ?
C41 C42 C56 C57 35.6(3) . . . . ?
C37 C42 C56 C57 -146.6(2) . . . . ?
C42 C56 C57 C62 -101.3(3) . . . . ?
C63 C56 C57 C62 25.1(4) . . . . ?
C42 C56 C57 C58 74.2(3) . . . . ?
C63 C56 C57 C58 -159.4(3) . . . . ?
C62 C57 C58 C59 0.0(5) . . . . ?
C56 C57 C58 C59 -175.7(3) . . . . ?
C57 C58 C59 C60 0.1(5) . . . . ?
C58 C59 C60 C61 -0.5(6) . . . . ?
C59 C60 C61 C62 0.8(6) . . . . ?
C58 C57 C62 C61 0.3(5) . . . . ?
C56 C57 C62 C61 175.7(3) . . . . ?
C60 C61 C62 C57 -0.7(5) . . . . ?
C42 C56 C63 C68 8.7(4) . . . . ?
C57 C56 C63 C68 -116.3(3) . . . . ?
C42 C56 C63 C64 -172.5(3) . . . . ?
C57 C56 C63 C64 62.4(3) . . . . ?
C68 C63 C64 C65 0.7(5) . . . . ?
C56 C63 C64 C65 -178.2(3) . . . . ?
C63 C64 C65 C66 0.3(6) . . . . ?
C64 C65 C66 C67 -0.8(6) . . . . ?
C65 C66 C67 C68 0.5(7) . . . . ?
C64 C63 C68 C67 -1.0(5) . . . . ?
C56 C63 C68 C67 177.8(3) . . . . ?
C66 C67 C68 C63 0.4(6) . . . . ?

_refine_diff_density_max         0.421
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_iprse_cu_chlorofoo
_database_code_depnum_ccdc_archive 'CCDC 1837515'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-05-30 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         ?
_chemical_formula_sum            'C27 H36 Cl Cu N2 Se'
_chemical_formula_weight         566.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
Cl Cl 0.1484 0.1585 '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'
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'

_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                   10.6799(19)
_cell_length_b                   18.245(3)
_cell_length_c                   14.256(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.220(15)
_cell_angle_gamma                90
_cell_volume                     2749.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3972
_cell_measurement_theta_min      3.0897
_cell_measurement_theta_max      28.8544

_exptl_crystal_description       slab
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.232
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.44842
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14109
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.096
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6174
_reflns_number_gt                4558
_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
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    SIR92
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  SHELXL-2014
_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)+(0.0426P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6174
_refine_ls_number_parameters     297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1139
_refine_ls_wR_factor_gt          0.0960
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Cu1 Cu 0.54294(4) 0.18802(2) 0.96948(3) 0.03321(13) Uani 1 1 d . . . . .
Se1 Se 0.34649(3) 0.20094(2) 0.88878(2) 0.02909(11) Uani 1 1 d . . . . .
Cl1 Cl 0.73693(8) 0.16949(6) 1.01776(7) 0.0504(3) Uani 1 1 d . . . . .
N1 N 0.1156(2) 0.19470(12) 0.96620(16) 0.0213(5) Uani 1 1 d . . . . .
N2 N 0.2738(2) 0.20622(13) 1.07728(16) 0.0205(5) Uani 1 1 d . . . . .
C1 C 0.2434(3) 0.19893(15) 0.9822(2) 0.0212(6) Uani 1 1 d . . . . .
C2 C 0.0665(3) 0.19892(15) 1.0496(2) 0.0245(7) Uani 1 1 d . . . . .
H2 H -0.0205 0.1968 1.0568 0.029 Uiso 1 1 calc R U . . .
C3 C 0.1640(3) 0.20655(15) 1.1188(2) 0.0231(7) Uani 1 1 d . . . . .
H3 H 0.1590 0.2113 1.1845 0.028 Uiso 1 1 calc R U . . .
C4 C 0.0409(3) 0.19597(16) 0.8732(2) 0.0228(7) Uani 1 1 d . . . . .
C5 C 0.0181(3) 0.12990(17) 0.8250(2) 0.0263(7) Uani 1 1 d . . . . .
C6 C -0.0536(3) 0.13424(19) 0.7347(2) 0.0350(8) Uani 1 1 d . . . . .
H6 H -0.0712 0.0908 0.6985 0.042 Uiso 1 1 calc R U . . .
C7 C -0.0990(3) 0.20080(19) 0.6976(2) 0.0344(8) Uani 1 1 d . . . . .
H7 H -0.1465 0.2025 0.6359 0.041 Uiso 1 1 calc R U . . .
C8 C -0.0761(3) 0.26480(19) 0.7491(2) 0.0311(8) Uani 1 1 d . . . . .
H8 H -0.1090 0.3099 0.7229 0.037 Uiso 1 1 calc R U . . .
C9 C -0.0057(3) 0.26395(17) 0.8387(2) 0.0260(7) Uani 1 1 d . . . . .
C10 C 0.0591(3) 0.05643(17) 0.8678(2) 0.0350(8) Uani 1 1 d . . . . .
H10 H 0.1063 0.0656 0.9325 0.042 Uiso 1 1 calc R U . . .
C11 C -0.0575(3) 0.0102(2) 0.8793(2) 0.0453(9) Uani 1 1 d . . . . .
H11A H -0.1080 0.0355 0.9216 0.068 Uiso 1 1 calc R U . . .
H11B H -0.0304 -0.0376 0.9065 0.068 Uiso 1 1 calc R U . . .
H11C H -0.1086 0.0030 0.8172 0.068 Uiso 1 1 calc R U . . .
C12 C 0.1480(3) 0.01584(19) 0.8106(2) 0.0452(9) Uani 1 1 d . . . . .
H12A H 0.1044 0.0065 0.7464 0.068 Uiso 1 1 calc R U . . .
H12B H 0.1733 -0.0309 0.8415 0.068 Uiso 1 1 calc R U . . .
H12C H 0.2233 0.0459 0.8071 0.068 Uiso 1 1 calc R U . . .
C13 C 0.0176(3) 0.33414(17) 0.8964(2) 0.0344(8) Uani 1 1 d . . . . .
H13 H 0.0628 0.3204 0.9603 0.041 Uiso 1 1 calc R U . . .
C14 C 0.1028(4) 0.38626(19) 0.8513(3) 0.0507(10) Uani 1 1 d . . . . .
H14A H 0.1823 0.3614 0.8443 0.076 Uiso 1 1 calc R U . . .
H14B H 0.1208 0.4295 0.8917 0.076 Uiso 1 1 calc R U . . .
H14C H 0.0603 0.4014 0.7888 0.076 Uiso 1 1 calc R U . . .
C15 C -0.1066(4) 0.3709(2) 0.9109(3) 0.0527(10) Uani 1 1 d . . . . .
H15A H -0.1538 0.3843 0.8492 0.079 Uiso 1 1 calc R U . . .
H15B H -0.0885 0.4151 0.9496 0.079 Uiso 1 1 calc R U . . .
H15C H -0.1571 0.3369 0.9433 0.079 Uiso 1 1 calc R U . . .
C16 C 0.3970(3) 0.21405(17) 1.13305(19) 0.0237(7) Uani 1 1 d . . . . .
C17 C 0.4463(3) 0.15353(19) 1.1869(2) 0.0298(7) Uani 1 1 d . . . . .
C18 C 0.5553(3) 0.1663(2) 1.2505(2) 0.0407(9) Uani 1 1 d . . . . .
H18 H 0.5928 0.1268 1.2879 0.049 Uiso 1 1 calc R U . . .
C19 C 0.6103(3) 0.2344(2) 1.2609(2) 0.0427(10) Uani 1 1 d . . . . .
H19 H 0.6829 0.2419 1.3068 0.051 Uiso 1 1 calc R U . . .
C20 C 0.5607(3) 0.2921(2) 1.2049(2) 0.0397(9) Uani 1 1 d . . . . .
H20 H 0.6012 0.3386 1.2116 0.048 Uiso 1 1 calc R U . . .
C21 C 0.4523(3) 0.28354(19) 1.1387(2) 0.0298(7) Uani 1 1 d . . . . .
C22 C 0.3859(3) 0.07837(18) 1.1735(2) 0.0385(8) Uani 1 1 d . . . . .
H22 H 0.2937 0.0859 1.1512 0.046 Uiso 1 1 calc R U . . .
C23 C 0.4394(4) 0.0356(2) 1.0974(3) 0.0723(14) Uani 1 1 d . . . . .
H23A H 0.4285 0.0639 1.0384 0.108 Uiso 1 1 calc R U . . .
H23B H 0.3948 -0.0113 1.0870 0.108 Uiso 1 1 calc R U . . .
H23C H 0.5297 0.0265 1.1177 0.108 Uiso 1 1 calc R U . . .
C24 C 0.3971(4) 0.0336(2) 1.2642(3) 0.0597(12) Uani 1 1 d . . . . .
H24A H 0.4861 0.0210 1.2845 0.090 Uiso 1 1 calc R U . . .
H24B H 0.3472 -0.0114 1.2526 0.090 Uiso 1 1 calc R U . . .
H24C H 0.3654 0.0623 1.3138 0.090 Uiso 1 1 calc R U . . .
C25 C 0.3963(3) 0.34778(18) 1.0792(2) 0.0384(9) Uani 1 1 d . . . . .
H25 H 0.3373 0.3273 1.0247 0.046 Uiso 1 1 calc R U . . .
C26 C 0.4967(4) 0.3923(2) 1.0380(3) 0.0572(11) Uani 1 1 d . . . . .
H26A H 0.5541 0.4150 1.0897 0.086 Uiso 1 1 calc R U . . .
H26B H 0.4555 0.4306 0.9963 0.086 Uiso 1 1 calc R U . . .
H26C H 0.5449 0.3599 1.0016 0.086 Uiso 1 1 calc R U . . .
C27 C 0.3185(4) 0.3961(2) 1.1362(3) 0.0534(11) Uani 1 1 d . . . . .
H27A H 0.2470 0.3679 1.1534 0.080 Uiso 1 1 calc R U . . .
H27B H 0.2866 0.4386 1.0980 0.080 Uiso 1 1 calc R U . . .
H27C H 0.3717 0.4129 1.1939 0.080 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
Cu1 Cl1 2.1148(10) . ?
Cu1 Se1 2.2563(6) . ?
Se1 C1 1.846(3) . ?
N1 C1 1.354(4) . ?
N1 C2 1.368(4) . ?
N1 C4 1.447(3) . ?
N2 C1 1.354(3) . ?
N2 C3 1.388(4) . ?
N2 C16 1.444(4) . ?
C2 C3 1.336(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.392(4) . ?
C4 C9 1.399(4) . ?
C5 C6 1.402(4) . ?
C5 C10 1.512(4) . ?
C6 C7 1.385(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(4) . ?
C8 H8 0.9500 . ?
C9 C13 1.523(4) . ?
C10 C12 1.529(5) . ?
C10 C11 1.532(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.521(5) . ?
C13 C15 1.526(5) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.396(4) . ?
C16 C17 1.404(4) . ?
C17 C18 1.389(4) . ?
C17 C22 1.516(5) . ?
C18 C19 1.374(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(4) . ?
C20 H20 0.9500 . ?
C21 C25 1.519(5) . ?
C22 C23 1.513(5) . ?
C22 C24 1.519(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.524(5) . ?
C25 C26 1.528(5) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
Cl1 Cu1 Se1 168.21(3) . . ?
C1 Se1 Cu1 103.71(9) . . ?
C1 N1 C2 110.7(2) . . ?
C1 N1 C4 124.4(3) . . ?
C2 N1 C4 124.4(3) . . ?
C1 N2 C3 109.3(2) . . ?
C1 N2 C16 129.1(2) . . ?
C3 N2 C16 121.6(2) . . ?
N1 C1 N2 105.4(2) . . ?
N1 C1 Se1 124.8(2) . . ?
N2 C1 Se1 129.6(2) . . ?
C3 C2 N1 107.0(3) . . ?
C3 C2 H2 126.5 . . ?
N1 C2 H2 126.5 . . ?
C2 C3 N2 107.5(3) . . ?
C2 C3 H3 126.2 . . ?
N2 C3 H3 126.2 . . ?
C5 C4 C9 124.5(3) . . ?
C5 C4 N1 118.3(3) . . ?
C9 C4 N1 117.3(3) . . ?
C4 C5 C6 116.0(3) . . ?
C4 C5 C10 123.3(3) . . ?
C6 C5 C10 120.6(3) . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 120.8(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 116.9(3) . . ?
C8 C9 C13 120.9(3) . . ?
C4 C9 C13 122.3(3) . . ?
C5 C10 C12 112.4(3) . . ?
C5 C10 C11 109.8(3) . . ?
C12 C10 C11 111.5(3) . . ?
C5 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
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 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C9 111.1(3) . . ?
C14 C13 C15 111.5(3) . . ?
C9 C13 C15 111.4(3) . . ?
C14 C13 H13 107.5 . . ?
C9 C13 H13 107.5 . . ?
C15 C13 H13 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 124.1(3) . . ?
C21 C16 N2 117.8(3) . . ?
C17 C16 N2 117.7(3) . . ?
C18 C17 C16 116.1(3) . . ?
C18 C17 C22 122.3(3) . . ?
C16 C17 C22 121.6(3) . . ?
C19 C18 C17 121.8(3) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C21 121.3(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C16 116.4(3) . . ?
C20 C21 C25 120.9(3) . . ?
C16 C21 C25 122.6(3) . . ?
C23 C22 C17 111.0(3) . . ?
C23 C22 C24 109.9(3) . . ?
C17 C22 C24 113.6(3) . . ?
C23 C22 H22 107.4 . . ?
C17 C22 H22 107.4 . . ?
C24 C22 H22 107.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C27 110.4(3) . . ?
C21 C25 C26 112.5(3) . . ?
C27 C25 C26 111.3(3) . . ?
C21 C25 H25 107.4 . . ?
C27 C25 H25 107.4 . . ?
C26 C25 H25 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 -0.2(3) . . . . ?
C4 N1 C1 N2 171.7(2) . . . . ?
C2 N1 C1 Se1 -176.2(2) . . . . ?
C4 N1 C1 Se1 -4.2(4) . . . . ?
C3 N2 C1 N1 -0.1(3) . . . . ?
C16 N2 C1 N1 -179.1(3) . . . . ?
C3 N2 C1 Se1 175.5(2) . . . . ?
C16 N2 C1 Se1 -3.4(4) . . . . ?
Cu1 Se1 C1 N1 -170.4(2) . . . . ?
Cu1 Se1 C1 N2 14.7(3) . . . . ?
C1 N1 C2 C3 0.5(3) . . . . ?
C4 N1 C2 C3 -171.4(2) . . . . ?
N1 C2 C3 N2 -0.6(3) . . . . ?
C1 N2 C3 C2 0.5(3) . . . . ?
C16 N2 C3 C2 179.5(2) . . . . ?
C1 N1 C4 C5 87.3(4) . . . . ?
C2 N1 C4 C5 -101.8(3) . . . . ?
C1 N1 C4 C9 -93.8(4) . . . . ?
C2 N1 C4 C9 77.0(4) . . . . ?
C9 C4 C5 C6 2.0(5) . . . . ?
N1 C4 C5 C6 -179.3(3) . . . . ?
C9 C4 C5 C10 -174.0(3) . . . . ?
N1 C4 C5 C10 4.7(5) . . . . ?
C4 C5 C6 C7 -0.6(5) . . . . ?
C10 C5 C6 C7 175.5(3) . . . . ?
C5 C6 C7 C8 -0.8(5) . . . . ?
C6 C7 C8 C9 0.9(5) . . . . ?
C7 C8 C9 C4 0.4(5) . . . . ?
C7 C8 C9 C13 -178.9(3) . . . . ?
C5 C4 C9 C8 -1.9(5) . . . . ?
N1 C4 C9 C8 179.3(3) . . . . ?
C5 C4 C9 C13 177.4(3) . . . . ?
N1 C4 C9 C13 -1.4(4) . . . . ?
C4 C5 C10 C12 -120.8(3) . . . . ?
C6 C5 C10 C12 63.4(4) . . . . ?
C4 C5 C10 C11 114.4(3) . . . . ?
C6 C5 C10 C11 -61.4(4) . . . . ?
C8 C9 C13 C14 -67.9(4) . . . . ?
C4 C9 C13 C14 112.9(3) . . . . ?
C8 C9 C13 C15 57.1(4) . . . . ?
C4 C9 C13 C15 -122.2(3) . . . . ?
C1 N2 C16 C21 81.0(4) . . . . ?
C3 N2 C16 C21 -97.9(3) . . . . ?
C1 N2 C16 C17 -106.4(3) . . . . ?
C3 N2 C16 C17 74.7(4) . . . . ?
C21 C16 C17 C18 1.6(5) . . . . ?
N2 C16 C17 C18 -170.5(3) . . . . ?
C21 C16 C17 C22 -176.5(3) . . . . ?
N2 C16 C17 C22 11.4(4) . . . . ?
C16 C17 C18 C19 0.8(5) . . . . ?
C22 C17 C18 C19 179.0(3) . . . . ?
C17 C18 C19 C20 -2.5(5) . . . . ?
C18 C19 C20 C21 1.8(5) . . . . ?
C19 C20 C21 C16 0.5(5) . . . . ?
C19 C20 C21 C25 178.4(3) . . . . ?
C17 C16 C21 C20 -2.2(5) . . . . ?
N2 C16 C21 C20 169.8(3) . . . . ?
C17 C16 C21 C25 179.9(3) . . . . ?
N2 C16 C21 C25 -8.0(4) . . . . ?
C18 C17 C22 C23 -89.7(4) . . . . ?
C16 C17 C22 C23 88.4(4) . . . . ?
C18 C17 C22 C24 34.7(5) . . . . ?
C16 C17 C22 C24 -147.2(3) . . . . ?
C20 C21 C25 C27 -79.8(4) . . . . ?
C16 C21 C25 C27 98.0(4) . . . . ?
C20 C21 C25 C26 45.3(4) . . . . ?
C16 C21 C25 C26 -136.9(3) . . . . ?

_refine_diff_density_max         0.586
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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_fn021
_database_code_depnum_ccdc_archive 'CCDC 1837522'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-05-30 downloaded from the CCDC.
;
_audit_creation_date             2018-02-19
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45.5 H73 Ag Cl2 N6 O Se3'
_chemical_formula_weight         1135.74
_chemical_melting_point          ?
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'
Ag Ag 0.1306 4.2820 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   27.3848(4)
_cell_length_b                   15.0419(2)
_cell_length_c                   27.9825(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.277(2)
_cell_angle_gamma                90
_cell_volume                     11064.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    31188
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      74.5980
_cell_measurement_theta_min      3.3270
_shelx_estimated_absorpt_T_max   0.691
_shelx_estimated_absorpt_T_min   0.348
_exptl_absorpt_coefficient_mu    6.338
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4632
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-18 0 5 0.0575
-6 -9 0 0.0939
-10 8 4 0.0886
18 0 -5 0.0478
2 -1 17 0.0246
-2 0 -17 0.0297
8 9 0 0.0764
-15 0 14 0.0525
-12 0 -10 0.0447
-4 9 -3 0.0865

_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.063
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-18.0003 -0.0002 5.0007 0.3024 -0.9634 -0.0829
-5.9990 -9.0000 0.0011 0.0999 -0.2455 -0.9507
-10.0011 7.9999 3.9995 0.1548 -0.6068 0.7726
18.0003 0.0002 -5.0007 -0.3024 0.9634 0.0829
2.0010 -1.0001 17.0002 0.9301 0.4154 0.0350
-2.0009 0.0001 -17.0001 -0.9201 -0.4039 -0.1362
7.9991 9.0000 -0.0012 -0.1033 0.3620 0.9639
-14.9997 -0.0002 14.0007 0.7862 -0.6366 0.0021
-12.0009 -0.0000 -9.9997 -0.5227 -0.8677 -0.1517
-4.0014 9.0000 -3.0008 -0.2457 -0.3874 0.8629

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            103069
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.598
_diffrn_reflns_theta_min         3.291
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00  42.00   1.00    4.00    --  -41.68  11.00 135.00  161
  2  ω   -125.00  36.00   1.00    4.00    --  -41.68 -11.00 -37.00  161
  3  ω    -36.00 125.00   1.00    4.00    --   41.68  11.00 135.00  161
  4  ω    -42.00 119.00   1.00    4.00    --   41.68 -11.00 -37.00  161
  5  ω     31.00 178.00   1.00   25.00    --  109.13  11.00 135.00  147
  6  ω     26.00 178.00   1.00   25.00    --  109.13 -11.00 -37.00  152
  7  ω      1.00  83.00   1.00    4.00    --   41.68 -99.00  60.00   82
  8  ω     23.00  98.00   1.00    4.00    --   41.68-125.00-150.00   75
  9  ω     36.00 121.00   1.00   25.00    --  109.13-125.00 -90.00   85
 10  ω     36.00 135.00   1.00   25.00    --  109.13 -45.00-180.00   99
 11  ω     83.00 178.00   1.00   25.00    --  109.13  45.00  30.00   95
 12  ω     26.00  96.00   1.00   25.00    --  109.13 -94.00 120.00   70
 13  ω     80.00 178.00   1.00   25.00    --  109.13  61.00 -30.00   98
 14  ω     29.00 108.00   1.00   25.00    --  109.13 -94.00   0.00   79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0017103000
_diffrn_orient_matrix_UB_12      -0.0099496000
_diffrn_orient_matrix_UB_13      0.0543249000
_diffrn_orient_matrix_UB_21      0.0582200000
_diffrn_orient_matrix_UB_22      -0.0115242000
_diffrn_orient_matrix_UB_23      0.0169054000
_diffrn_orient_matrix_UB_31      0.0066118000
_diffrn_orient_matrix_UB_32      0.1012274000
_diffrn_orient_matrix_UB_33      0.0072347000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17427
_reflns_number_total             22282
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.081
_refine_diff_density_min         -1.352
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1054
_refine_ls_number_reflns         22282
_refine_ls_number_restraints     735
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0634
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1018P)²+15.3061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.1895
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C91-Cl4
 1.746 with sigma of 0.01
 C91-Cl3
 1.746 with sigma of 0.01
 Cl3-Cl4
 2.897 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C4(H4), C10(H10), C19(H19), C25(H25), C34(H34), C40(H40), C49(H49), C55(H55),
 C64(H64), C70(H70), C79(H79), C85(H85)
4.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C11(H11A,
 H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B),
  C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,
 H30B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
 C39(H39A,H39B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B),
  C45(H45A,H45B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,
 H53B), C54(H54A,H54B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B),
 C59(H59A,H59B), C60(H60A,H60B), C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B),
  C68(H68A,H68B), C69(H69A,H69B), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,
 H73B), C74(H74A,H74B), C75(H75A,H75B), C80(H80A,H80B), C81(H81A,H81B),
 C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B), C86(H86A,H86B), C87(H87A,H87B),
  C88(H88A,H88B), C89(H89A,H89B), C90(H90A,H90B), C91(H91A,H91B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C17(H17), C18(H18), C32(H32), C33(H33), C47(H47), C48(H48),
 C62(H62), C63(H63), C77(H77), C78(H78)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ag1 Ag 0.83945(2) 0.54146(2) 0.50768(2) 0.04670(10) Uani 1 1 d . U . . .
Se1 Se 0.92971(2) 0.54429(4) 0.49684(2) 0.04538(13) Uani 1 1 d . U . . .
Se2 Se 0.79474(2) 0.68558(4) 0.51834(2) 0.05410(15) Uani 1 1 d . U . . .
Se3 Se 0.79901(2) 0.38658(4) 0.50451(2) 0.05313(15) Uani 1 1 d . U . . .
N1 N 0.91030(16) 0.3749(3) 0.44556(16) 0.0461(9) Uani 1 1 d . U . . .
N2 N 0.95393(15) 0.3603(3) 0.52306(15) 0.0437(8) Uani 1 1 d . U . . .
N3 N 0.8500(2) 0.8022(3) 0.47039(18) 0.0614(12) Uani 1 1 d . U . . .
N4 N 0.8903(3) 0.7815(4) 0.5477(2) 0.0821(17) Uani 1 1 d . U . . .
N5 N 0.69601(19) 0.4438(3) 0.4964(2) 0.0670(13) Uani 1 1 d . U . . .
N6 N 0.7428(2) 0.4377(4) 0.5728(2) 0.0648(12) Uani 1 1 d . U . . .
C1 C 0.93083(17) 0.4225(3) 0.48869(18) 0.0420(10) Uani 1 1 d . U . . .
C2 C 0.9478(2) 0.2764(3) 0.5018(2) 0.0490(11) Uani 1 1 d . U . . .
H2 H 0.9604 0.2222 0.5181 0.059 Uiso 1 1 calc R . . . .
C3 C 0.9210(2) 0.2859(4) 0.4540(2) 0.0501(11) Uani 1 1 d . U . . .
H3 H 0.9112 0.2395 0.4302 0.060 Uiso 1 1 calc R . . . .
C4 C 0.8827(2) 0.4137(4) 0.3969(2) 0.0536(12) Uani 1 1 d . U . . .
H4 H 0.8791 0.4790 0.4015 0.064 Uiso 1 1 calc R . . . .
C5 C 0.9119(2) 0.4001(5) 0.3593(2) 0.0631(14) Uani 1 1 d . U . . .
H5A H 0.9179 0.3358 0.3561 0.076 Uiso 1 1 calc R . . . .
H5B H 0.9454 0.4298 0.3711 0.076 Uiso 1 1 calc R . . . .
C6 C 0.8834(2) 0.4374(6) 0.3088(2) 0.0752(17) Uani 1 1 d . U . . .
H6A H 0.9025 0.4235 0.2844 0.090 Uiso 1 1 calc R . . . .
H6B H 0.8812 0.5028 0.3111 0.090 Uiso 1 1 calc R . . . .
C7 C 0.8300(3) 0.3991(5) 0.2904(2) 0.0738(17) Uani 1 1 d . U . . .
H7A H 0.8117 0.4286 0.2588 0.089 Uiso 1 1 calc R . . . .
H7B H 0.8322 0.3348 0.2836 0.089 Uiso 1 1 calc R . . . .
C8 C 0.8006(2) 0.4121(5) 0.3285(2) 0.0707(16) Uani 1 1 d . U . . .
H8A H 0.7671 0.3828 0.3166 0.085 Uiso 1 1 calc R . . . .
H8B H 0.7948 0.4764 0.3322 0.085 Uiso 1 1 calc R . . . .
C9 C 0.8295(2) 0.3736(5) 0.3788(2) 0.0651(15) Uani 1 1 d . U . . .
H9A H 0.8322 0.3083 0.3759 0.078 Uiso 1 1 calc R . . . .
H9B H 0.8105 0.3860 0.4034 0.078 Uiso 1 1 calc R . . . .
C10 C 0.98197(19) 0.3814(4) 0.57484(19) 0.0485(11) Uani 1 1 d . U . . .
H10 H 1.0015 0.4373 0.5741 0.058 Uiso 1 1 calc R . . . .
C11 C 0.9468(2) 0.3990(4) 0.6071(2) 0.0541(12) Uani 1 1 d . U . . .
H11A H 0.9267 0.3450 0.6088 0.065 Uiso 1 1 calc R . . . .
H11B H 0.9228 0.4475 0.5924 0.065 Uiso 1 1 calc R . . . .
C12 C 0.9783(2) 0.4256(5) 0.6599(2) 0.0608(13) Uani 1 1 d . U . . .
H12A H 0.9949 0.4836 0.6584 0.073 Uiso 1 1 calc R . . . .
H12B H 0.9554 0.4325 0.6814 0.073 Uiso 1 1 calc R . . . .
C13 C 1.0187(2) 0.3564(5) 0.6825(2) 0.0668(15) Uani 1 1 d . U . . .
H13A H 1.0021 0.3009 0.6886 0.080 Uiso 1 1 calc R . . . .
H13B H 1.0404 0.3784 0.7148 0.080 Uiso 1 1 calc R . . . .
C14 C 1.0519(2) 0.3368(5) 0.6482(2) 0.0633(14) Uani 1 1 d . U . . .
H14A H 1.0718 0.3905 0.6455 0.076 Uiso 1 1 calc R . . . .
H14B H 1.0761 0.2886 0.6628 0.076 Uiso 1 1 calc R . . . .
C15 C 1.02033(19) 0.3092(4) 0.5966(2) 0.0528(12) Uani 1 1 d . U . . .
H15A H 1.0428 0.2996 0.5749 0.063 Uiso 1 1 calc R . . . .
H15B H 1.0024 0.2528 0.5986 0.063 Uiso 1 1 calc R . . . .
C16 C 0.8474(2) 0.7605(4) 0.5115(2) 0.0610(14) Uani 1 1 d . U . . .
C17 C 0.9195(3) 0.8394(6) 0.5276(3) 0.100(3) Uani 1 1 d . U . . .
H17 H 0.9512 0.8651 0.5450 0.120 Uiso 1 1 calc R . . . .
C18 C 0.8949(3) 0.8517(5) 0.4802(3) 0.091(2) Uani 1 1 d . U . . .
H18 H 0.9058 0.8874 0.4571 0.109 Uiso 1 1 calc R . . . .
C19 C 0.8138(2) 0.7901(4) 0.42137(19) 0.0533(12) Uani 1 1 d . U . . .
H19 H 0.7801 0.7749 0.4265 0.064 Uiso 1 1 calc R . . . .
C20 C 0.8295(3) 0.7135(4) 0.3941(2) 0.0630(14) Uani 1 1 d . U . . .
H20A H 0.8325 0.6589 0.4145 0.076 Uiso 1 1 calc R . . . .
H20B H 0.8633 0.7262 0.3893 0.076 Uiso 1 1 calc R . . . .
C21 C 0.7911(3) 0.6983(5) 0.3437(2) 0.0758(18) Uani 1 1 d . U . . .
H21A H 0.7582 0.6798 0.3487 0.091 Uiso 1 1 calc R . . . .
H21B H 0.8032 0.6497 0.3261 0.091 Uiso 1 1 calc R . . . .
C22 C 0.7834(3) 0.7822(5) 0.3120(2) 0.0730(17) Uani 1 1 d . U . . .
H22A H 0.7565 0.7718 0.2805 0.088 Uiso 1 1 calc R . . . .
H22B H 0.8153 0.7970 0.3037 0.088 Uiso 1 1 calc R . . . .
C23 C 0.7681(3) 0.8597(5) 0.3400(2) 0.0696(16) Uani 1 1 d . U . . .
H23A H 0.7344 0.8473 0.3450 0.083 Uiso 1 1 calc R . . . .
H23B H 0.7651 0.9144 0.3196 0.083 Uiso 1 1 calc R . . . .
C24 C 0.8071(3) 0.8751(4) 0.3907(2) 0.0689(16) Uani 1 1 d . U . . .
H24A H 0.8401 0.8929 0.3857 0.083 Uiso 1 1 calc R . . . .
H24B H 0.7953 0.9236 0.4086 0.083 Uiso 1 1 calc R . . . .
C25 C 0.9009(3) 0.7510(5) 0.6000(3) 0.086(2) Uani 1 1 d . U . . .
H25 H 0.8783 0.6990 0.6009 0.103 Uiso 1 1 calc R . . . .
C26 C 0.8890(3) 0.8243(6) 0.6326(3) 0.093(2) Uani 1 1 d . U . . .
H26A H 0.8530 0.8426 0.6193 0.112 Uiso 1 1 calc R . . . .
H26B H 0.9106 0.8767 0.6318 0.112 Uiso 1 1 calc R . . . .
C27 C 0.8986(3) 0.7920(7) 0.6869(3) 0.097(2) Uani 1 1 d . U . . .
H27A H 0.8929 0.8415 0.7081 0.116 Uiso 1 1 calc R . . . .
H27B H 0.8747 0.7434 0.6883 0.116 Uiso 1 1 calc R . . . .
C28 C 0.9539(3) 0.7586(6) 0.7062(3) 0.093(2) Uani 1 1 d . U . . .
H28A H 0.9775 0.8090 0.7076 0.112 Uiso 1 1 calc R . . . .
H28B H 0.9597 0.7353 0.7405 0.112 Uiso 1 1 calc R . . . .
C29 C 0.9653(4) 0.6859(6) 0.6732(3) 0.093(2) Uani 1 1 d . U . . .
H29A H 0.9432 0.6340 0.6733 0.111 Uiso 1 1 calc R . . . .
H29B H 1.0011 0.6666 0.6865 0.111 Uiso 1 1 calc R . . . .
C30 C 0.9563(3) 0.7201(6) 0.6188(3) 0.092(2) Uani 1 1 d . U . . .
H30A H 0.9795 0.7702 0.6180 0.111 Uiso 1 1 calc R . . . .
H30B H 0.9628 0.6719 0.5973 0.111 Uiso 1 1 calc R . . . .
C31 C 0.7436(2) 0.4255(4) 0.5256(2) 0.0572(12) Uani 1 1 d . U . . .
C32 C 0.6661(3) 0.4692(5) 0.5268(3) 0.0773(18) Uani 1 1 d . U . . .
H32 H 0.6313 0.4861 0.5160 0.093 Uiso 1 1 calc R . . . .
C33 C 0.6943(3) 0.4655(5) 0.5726(3) 0.0744(17) Uani 1 1 d . U . . .
H33 H 0.6836 0.4795 0.6012 0.089 Uiso 1 1 calc R . . . .
C34 C 0.6801(3) 0.4419(5) 0.4423(3) 0.0786(18) Uani 1 1 d . U . . .
H34 H 0.7004 0.3947 0.4315 0.094 Uiso 1 1 calc R . . . .
C35 C 0.6923(3) 0.5284(6) 0.4221(3) 0.086(2) Uani 1 1 d . U . . .
H35A H 0.7291 0.5415 0.4353 0.103 Uiso 1 1 calc R . . . .
H35B H 0.6729 0.5771 0.4321 0.103 Uiso 1 1 calc R . . . .
C36 C 0.6779(3) 0.5209(8) 0.3657(3) 0.106(2) Uani 1 1 d . U . . .
H36A H 0.6863 0.5774 0.3517 0.128 Uiso 1 1 calc R . . . .
H36B H 0.6985 0.4732 0.3564 0.128 Uiso 1 1 calc R . . . .
C37 C 0.6220(4) 0.5005(8) 0.3429(4) 0.111(3) Uani 1 1 d . U . . .
H37A H 0.6145 0.4945 0.3063 0.133 Uiso 1 1 calc R . . . .
H37B H 0.6008 0.5492 0.3501 0.133 Uiso 1 1 calc R . . . .
C38 C 0.6103(4) 0.4136(7) 0.3656(4) 0.116(3) Uani 1 1 d . U . . .
H38A H 0.5736 0.4002 0.3525 0.139 Uiso 1 1 calc R . . . .
H38B H 0.6295 0.3647 0.3555 0.139 Uiso 1 1 calc R . . . .
C39 C 0.6242(3) 0.4176(6) 0.4219(4) 0.095(2) Uani 1 1 d . U . . .
H39A H 0.6178 0.3592 0.4353 0.113 Uiso 1 1 calc R . . . .
H39B H 0.6029 0.4626 0.4324 0.113 Uiso 1 1 calc R . . . .
C40 C 0.7867(3) 0.4302(5) 0.6165(3) 0.0719(15) Uani 1 1 d . U . . .
H40 H 0.8164 0.4113 0.6048 0.086 Uiso 1 1 calc R . . . .
C41 C 0.7778(4) 0.3584(6) 0.6518(3) 0.094(2) Uani 1 1 d . U . . .
H41A H 0.7727 0.3000 0.6348 0.113 Uiso 1 1 calc R . . . .
H41B H 0.7471 0.3725 0.6624 0.113 Uiso 1 1 calc R . . . .
C42 C 0.8257(5) 0.3552(6) 0.6980(3) 0.114(3) Uani 1 1 d . U . . .
H42A H 0.8199 0.3105 0.7218 0.137 Uiso 1 1 calc R . . . .
H42B H 0.8553 0.3356 0.6870 0.137 Uiso 1 1 calc R . . . .
C43 C 0.8379(5) 0.4433(6) 0.7243(3) 0.109(3) Uani 1 1 d . U . . .
H43A H 0.8690 0.4376 0.7524 0.131 Uiso 1 1 calc R . . . .
H43B H 0.8096 0.4613 0.7377 0.131 Uiso 1 1 calc R . . . .
C44 C 0.8460(4) 0.5144(6) 0.6880(3) 0.092(2) Uani 1 1 d . U . . .
H44A H 0.8766 0.4997 0.6774 0.110 Uiso 1 1 calc R . . . .
H44B H 0.8517 0.5728 0.7050 0.110 Uiso 1 1 calc R . . . .
C45 C 0.7996(3) 0.5201(5) 0.6422(3) 0.0753(17) Uani 1 1 d . U . . .
H45A H 0.7700 0.5418 0.6525 0.090 Uiso 1 1 calc R . . . .
H45B H 0.8066 0.5635 0.6183 0.090 Uiso 1 1 calc R . . . .
Ag2 Ag 0.33830(2) 0.95839(3) 0.50680(2) 0.04885(11) Uani 1 1 d . U . . .
Se4 Se 0.42855(2) 0.98669(6) 0.50310(3) 0.06903(19) Uani 1 1 d . U . . .
Se5 Se 0.28128(2) 1.08953(4) 0.51628(2) 0.05236(15) Uani 1 1 d . U . . .
Se6 Se 0.29944(2) 0.80234(4) 0.49914(2) 0.04617(13) Uani 1 1 d . U . . .
N7 N 0.4266(2) 0.8120(5) 0.4579(2) 0.0731(14) Uani 1 1 d . U . . .
N8 N 0.47161(19) 0.8139(4) 0.5342(2) 0.0677(13) Uani 1 1 d . U . . .
N9 N 0.33031(17) 1.2156(3) 0.46693(17) 0.0508(10) Uani 1 1 d . U . . .
N10 N 0.37031(18) 1.2024(3) 0.54451(18) 0.0567(11) Uani 1 1 d . U . . .
N11 N 0.19746(15) 0.8631(3) 0.49208(16) 0.0450(9) Uani 1 1 d . U . . .
N12 N 0.24485(16) 0.8568(3) 0.56865(16) 0.0474(9) Uani 1 1 d . U . . .
C46 C 0.4429(2) 0.8668(5) 0.4978(3) 0.0663(14) Uani 1 1 d . U . . .
C47 C 0.4750(3) 0.7291(6) 0.5165(3) 0.0779(18) Uani 1 1 d . U . . .
H47 H 0.4936 0.6804 0.5344 0.093 Uiso 1 1 calc R . . . .
C48 C 0.4463(3) 0.7292(6) 0.4683(3) 0.0810(19) Uani 1 1 d . U . . .
H48 H 0.4410 0.6803 0.4460 0.097 Uiso 1 1 calc R . . . .
C49 C 0.3927(3) 0.8417(6) 0.4092(3) 0.0762(17) Uani 1 1 d . U . . .
H49 H 0.3736 0.8946 0.4161 0.091 Uiso 1 1 calc R . . . .
C50 C 0.4230(3) 0.8725(6) 0.3758(3) 0.0845(19) Uani 1 1 d . U . . .
H50A H 0.4442 0.8229 0.3698 0.101 Uiso 1 1 calc R . . . .
H50B H 0.4459 0.9211 0.3922 0.101 Uiso 1 1 calc R . . . .
C51 C 0.3884(3) 0.9060(7) 0.3254(3) 0.092(2) Uani 1 1 d . U . . .
H51A H 0.4095 0.9203 0.3029 0.110 Uiso 1 1 calc R . . . .
H51B H 0.3708 0.9610 0.3308 0.110 Uiso 1 1 calc R . . . .
C52 C 0.3487(3) 0.8344(7) 0.3012(3) 0.093(2) Uani 1 1 d . U . . .
H52A H 0.3254 0.8578 0.2700 0.112 Uiso 1 1 calc R . . . .
H52B H 0.3661 0.7813 0.2929 0.112 Uiso 1 1 calc R . . . .
C53 C 0.3192(3) 0.8097(7) 0.3367(3) 0.088(2) Uani 1 1 d . U . . .
H53A H 0.2938 0.7637 0.3213 0.105 Uiso 1 1 calc R . . . .
H53B H 0.3007 0.8625 0.3436 0.105 Uiso 1 1 calc R . . . .
C54 C 0.3543(3) 0.7740(6) 0.3859(2) 0.0767(18) Uani 1 1 d . U . . .
H54A H 0.3338 0.7587 0.4088 0.092 Uiso 1 1 calc R . . . .
H54B H 0.3715 0.7194 0.3794 0.092 Uiso 1 1 calc R . . . .
C55 C 0.4925(2) 0.8408(6) 0.5865(2) 0.0763(17) Uani 1 1 d . U . . .
H55 H 0.4908 0.9070 0.5884 0.092 Uiso 1 1 calc R . . . .
C56 C 0.4599(3) 0.8014(8) 0.6166(3) 0.100(2) Uani 1 1 d . U . . .
H56A H 0.4589 0.7359 0.6130 0.119 Uiso 1 1 calc R . . . .
H56B H 0.4246 0.8241 0.6040 0.119 Uiso 1 1 calc R . . . .
C57 C 0.4812(3) 0.8258(9) 0.6713(3) 0.110(3) Uani 1 1 d . U . . .
H57A H 0.4776 0.8907 0.6751 0.132 Uiso 1 1 calc R . . . .
H57B H 0.4610 0.7955 0.6908 0.132 Uiso 1 1 calc R . . . .
C58 C 0.5357(3) 0.8009(8) 0.6919(3) 0.099(2) Uani 1 1 d . U . . .
H58A H 0.5390 0.7354 0.6922 0.119 Uiso 1 1 calc R . . . .
H58B H 0.5483 0.8223 0.7266 0.119 Uiso 1 1 calc R . . . .
C59 C 0.5682(3) 0.8410(7) 0.6608(3) 0.085(2) Uani 1 1 d . U . . .
H59A H 0.6038 0.8205 0.6739 0.102 Uiso 1 1 calc R . . . .
H59B H 0.5679 0.9066 0.6633 0.102 Uiso 1 1 calc R . . . .
C60 C 0.5471(2) 0.8126(6) 0.6061(2) 0.0775(18) Uani 1 1 d . U . . .
H60A H 0.5675 0.8404 0.5859 0.093 Uiso 1 1 calc R . . . .
H60B H 0.5497 0.7473 0.6034 0.093 Uiso 1 1 calc R . . . .
C61 C 0.3291(2) 1.1723(4) 0.5088(2) 0.0522(12) Uani 1 1 d . U . . .
C62 C 0.3963(2) 1.2647(4) 0.5251(2) 0.0602(13) Uani 1 1 d . U . . .
H62 H 0.4262 1.2958 0.5427 0.072 Uiso 1 1 calc R . . . .
C63 C 0.3712(2) 1.2734(4) 0.4763(2) 0.0559(12) Uani 1 1 d . U . . .
H63 H 0.3799 1.3117 0.4529 0.067 Uiso 1 1 calc R . . . .
C64 C 0.2943(2) 1.1988(4) 0.4177(2) 0.0554(12) Uani 1 1 d . U . . .
H64 H 0.2606 1.1837 0.4228 0.066 Uiso 1 1 calc R . . . .
C65 C 0.3112(2) 1.1208(4) 0.3921(2) 0.0570(13) Uani 1 1 d . U . . .
H65A H 0.3148 1.0673 0.4134 0.068 Uiso 1 1 calc R . . . .
H65B H 0.3448 1.1338 0.3868 0.068 Uiso 1 1 calc R . . . .
C66 C 0.2721(3) 1.1034(5) 0.3421(2) 0.0718(16) Uani 1 1 d . U . . .
H66A H 0.2841 1.0537 0.3251 0.086 Uiso 1 1 calc R . . . .
H66B H 0.2395 1.0855 0.3480 0.086 Uiso 1 1 calc R . . . .
C67 C 0.2634(3) 1.1848(5) 0.3086(2) 0.0775(18) Uani 1 1 d . U . . .
H67A H 0.2360 1.1724 0.2777 0.093 Uiso 1 1 calc R . . . .
H67B H 0.2948 1.1987 0.2992 0.093 Uiso 1 1 calc R . . . .
C68 C 0.2485(3) 1.2649(6) 0.3354(3) 0.088(2) Uani 1 1 d . U . . .
H68A H 0.2455 1.3183 0.3141 0.106 Uiso 1 1 calc R . . . .
H68B H 0.2149 1.2537 0.3410 0.106 Uiso 1 1 calc R . . . .
C69 C 0.2875(3) 1.2823(5) 0.3852(2) 0.0775(18) Uani 1 1 d . U . . .
H69A H 0.2760 1.3323 0.4024 0.093 Uiso 1 1 calc R . . . .
H69B H 0.3205 1.2990 0.3796 0.093 Uiso 1 1 calc R . . . .
C70 C 0.3827(3) 1.1745(5) 0.5967(2) 0.0751(17) Uani 1 1 d . U . . .
H70 H 0.3658 1.1159 0.5978 0.090 Uiso 1 1 calc R . . . .
C71 C 0.3601(3) 1.2411(7) 0.6257(3) 0.090(2) Uani 1 1 d . U . . .
H71A H 0.3228 1.2441 0.6107 0.108 Uiso 1 1 calc R . . . .
H71B H 0.3743 1.3008 0.6230 0.108 Uiso 1 1 calc R . . . .
C72 C 0.3713(3) 1.2161(9) 0.6810(3) 0.114(3) Uani 1 1 d . U . . .
H72A H 0.3586 1.2633 0.6991 0.137 Uiso 1 1 calc R . . . .
H72B H 0.3537 1.1599 0.6844 0.137 Uiso 1 1 calc R . . . .
C73 C 0.4287(3) 1.2051(9) 0.7031(3) 0.119(3) Uani 1 1 d . U . . .
H73A H 0.4360 1.1864 0.7383 0.143 Uiso 1 1 calc R . . . .
H73B H 0.4457 1.2629 0.7022 0.143 Uiso 1 1 calc R . . . .
C74 C 0.4502(3) 1.1350(8) 0.6738(3) 0.117(3) Uani 1 1 d . U . . .
H74A H 0.4873 1.1293 0.6888 0.141 Uiso 1 1 calc R . . . .
H74B H 0.4344 1.0765 0.6761 0.141 Uiso 1 1 calc R . . . .
C75 C 0.4396(3) 1.1611(7) 0.6186(3) 0.095(2) Uani 1 1 d . U . . .
H75A H 0.4579 1.2167 0.6156 0.113 Uiso 1 1 calc R . . . .
H75B H 0.4517 1.1137 0.6002 0.113 Uiso 1 1 calc R . . . .
C76 C 0.24458(18) 0.8428(3) 0.52102(19) 0.0443(10) Uani 1 1 d . U . . .
C77 C 0.1683(2) 0.8900(4) 0.5227(2) 0.0502(11) Uani 1 1 d . U . . .
H77 H 0.1337 0.9079 0.5121 0.060 Uiso 1 1 calc R . . . .
C78 C 0.1974(2) 0.8864(4) 0.5697(2) 0.0512(11) Uani 1 1 d . U . . .
H78 H 0.1873 0.9015 0.5985 0.061 Uiso 1 1 calc R . . . .
C79 C 0.1804(2) 0.8586(4) 0.4380(2) 0.0533(12) Uani 1 1 d . U . . .
H79 H 0.2017 0.8136 0.4267 0.064 Uiso 1 1 calc R . . . .
C80 C 0.1874(4) 0.9477(6) 0.4154(3) 0.098(2) Uani 1 1 d . U . . .
H80A H 0.2236 0.9655 0.4268 0.117 Uiso 1 1 calc R . . . .
H80B H 0.1670 0.9935 0.4265 0.117 Uiso 1 1 calc R . . . .
C81 C 0.1703(4) 0.9413(8) 0.3582(3) 0.117(3) Uani 1 1 d . U . . .
H81A H 0.1735 1.0003 0.3437 0.141 Uiso 1 1 calc R . . . .
H81B H 0.1928 0.8994 0.3470 0.141 Uiso 1 1 calc R . . . .
C82 C 0.1149(3) 0.9092(7) 0.3394(3) 0.098(2) Uani 1 1 d . U . . .
H82A H 0.0920 0.9545 0.3470 0.117 Uiso 1 1 calc R . . . .
H82B H 0.1055 0.9014 0.3028 0.117 Uiso 1 1 calc R . . . .
C83 C 0.1081(2) 0.8235(5) 0.3632(2) 0.0642(15) Uani 1 1 d . U . . .
H83A H 0.1281 0.7768 0.3523 0.077 Uiso 1 1 calc R . . . .
H83B H 0.0718 0.8060 0.3520 0.077 Uiso 1 1 calc R . . . .
C84 C 0.1250(2) 0.8293(4) 0.4200(2) 0.0578(13) Uani 1 1 d . U . . .
H84A H 0.1033 0.8724 0.4313 0.069 Uiso 1 1 calc R . . . .
H84B H 0.1210 0.7705 0.4344 0.069 Uiso 1 1 calc R . . . .
C85 C 0.2892(2) 0.8478(4) 0.61298(19) 0.0507(11) Uani 1 1 d . U . . .
H85 H 0.3193 0.8317 0.6013 0.061 Uiso 1 1 calc R . . . .
C86 C 0.2805(2) 0.7728(4) 0.6462(2) 0.0580(13) Uani 1 1 d . U . . .
H86A H 0.2761 0.7159 0.6276 0.070 Uiso 1 1 calc R . . . .
H86B H 0.2491 0.7844 0.6561 0.070 Uiso 1 1 calc R . . . .
C87 C 0.3261(3) 0.7656(5) 0.6929(2) 0.0709(16) Uani 1 1 d . U . . .
H87A H 0.3189 0.7196 0.7154 0.085 Uiso 1 1 calc R . . . .
H87B H 0.3566 0.7468 0.6832 0.085 Uiso 1 1 calc R . . . .
C88 C 0.3366(3) 0.8530(5) 0.7201(2) 0.0722(17) Uani 1 1 d . U . . .
H88A H 0.3668 0.8467 0.7493 0.087 Uiso 1 1 calc R . . . .
H88B H 0.3072 0.8692 0.7324 0.087 Uiso 1 1 calc R . . . .
C89 C 0.3460(3) 0.9262(5) 0.6865(2) 0.0678(15) Uani 1 1 d . U . . .
H89A H 0.3768 0.9121 0.6761 0.081 Uiso 1 1 calc R . . . .
H89B H 0.3520 0.9831 0.7051 0.081 Uiso 1 1 calc R . . . .
C90 C 0.3005(2) 0.9362(4) 0.6404(2) 0.0596(14) Uani 1 1 d . U . . .
H90A H 0.2704 0.9559 0.6505 0.072 Uiso 1 1 calc R . . . .
H90B H 0.3081 0.9819 0.6181 0.072 Uiso 1 1 calc R . . . .
Cl1 Cl 0.57026(9) 0.55467(15) 0.07708(8) 0.0935(6) Uani 1 1 d . U . . .
Cl2 Cl 0.42982(6) 0.44370(13) 0.42179(6) 0.0707(4) Uani 1 1 d . U . . .
Cl3 Cl 0.48832(11) 0.5036(3) 0.28353(9) 0.1390(12) Uani 1 1 d D U . . .
Cl4 Cl 0.45639(17) 0.6474(2) 0.33411(12) 0.1504(13) Uani 1 1 d D U . . .
C91 C 0.4885(3) 0.5456(6) 0.3420(3) 0.102(3) Uani 1 1 d D U . . .
H91A H 0.4716 0.5030 0.3592 0.122 Uiso 1 1 calc R . . . .
H91B H 0.5240 0.5539 0.3628 0.122 Uiso 1 1 calc R . . . .
O2 O 0.52763(19) 0.5710(3) 0.9592(2) 0.0784(13) Uani 1 1 d . U . . .
O1 O 0.46644(19) 0.4436(4) 0.54126(19) 0.0762(13) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Se1 2.5738(7) . ?
Ag1 Se2 2.5480(7) . ?
Ag1 Se3 2.5703(7) . ?
Se1 C1 1.848(5) . ?
Se2 C16 1.881(7) . ?
Se3 C31 1.871(6) . ?
N1 C1 1.380(6) . ?
N1 C3 1.376(7) . ?
N1 C4 1.480(6) . ?
N2 C1 1.363(6) . ?
N2 C2 1.385(7) . ?
N2 C10 1.472(6) . ?
N3 C16 1.330(8) . ?
N3 C18 1.397(9) . ?
N3 C19 1.462(6) . ?
N4 C16 1.358(7) . ?
N4 C17 1.402(11) . ?
N4 C25 1.482(9) . ?
N5 C31 1.357(8) . ?
N5 C32 1.389(9) . ?
N5 C34 1.454(10) . ?
N6 C31 1.338(8) . ?
N6 C33 1.391(8) . ?
N6 C40 1.457(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.341(7) . ?
C3 H3 0.9500 . ?
C4 H4 1.0000 . ?
C4 C5 1.503(8) . ?
C4 C9 1.526(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.518(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.519(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.519(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.524(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10 1.0000 . ?
C10 C11 1.518(7) . ?
C10 C15 1.514(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.539(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.522(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.522(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.518(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C17 H17 0.9500 . ?
C17 C18 1.322(10) . ?
C18 H18 0.9500 . ?
C19 H19 1.0000 . ?
C19 C20 1.510(8) . ?
C19 C24 1.522(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.522(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.523(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.525(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.535(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 1.0000 . ?
C25 C26 1.524(12) . ?
C25 C30 1.531(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.546(11) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.543(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.521(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.559(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C32 H32 0.9500 . ?
C32 C33 1.301(11) . ?
C33 H33 0.9500 . ?
C34 H34 1.0000 . ?
C34 C35 1.493(12) . ?
C34 C39 1.522(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.520(12) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.518(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.527(15) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.514(13) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40 1.0000 . ?
C40 C41 1.528(10) . ?
C40 C45 1.526(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.562(13) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.507(13) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.532(12) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.534(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
Ag2 Se4 2.5383(7) . ?
Ag2 Se5 2.5752(7) . ?
Ag2 Se6 2.5614(7) . ?
Se4 C46 1.860(8) . ?
Se5 C61 1.862(6) . ?
Se6 C76 1.876(5) . ?
N7 C46 1.358(9) . ?
N7 C48 1.355(10) . ?
N7 C49 1.487(9) . ?
N8 C46 1.357(9) . ?
N8 C47 1.381(9) . ?
N8 C55 1.471(8) . ?
N9 C61 1.348(7) . ?
N9 C63 1.383(7) . ?
N9 C64 1.474(7) . ?
N10 C61 1.358(7) . ?
N10 C62 1.378(8) . ?
N10 C70 1.465(8) . ?
N11 C76 1.352(6) . ?
N11 C77 1.385(7) . ?
N11 C79 1.455(7) . ?
N12 C76 1.347(7) . ?
N12 C78 1.382(7) . ?
N12 C85 1.479(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.356(10) . ?
C48 H48 0.9500 . ?
C49 H49 1.0000 . ?
C49 C50 1.488(11) . ?
C49 C54 1.478(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.544(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.545(12) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.494(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.537(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55 1.0000 . ?
C55 C56 1.511(11) . ?
C55 C60 1.503(9) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.521(11) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.489(11) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.530(11) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.539(9) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C62 H62 0.9500 . ?
C62 C63 1.354(8) . ?
C63 H63 0.9500 . ?
C64 H64 1.0000 . ?
C64 C65 1.513(8) . ?
C64 C69 1.530(9) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.527(8) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.520(10) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.534(11) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.522(9) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70 1.0000 . ?
C70 C71 1.526(12) . ?
C70 C75 1.518(10) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.538(10) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.528(12) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.550(16) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.540(12) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C77 H77 0.9500 . ?
C77 C78 1.334(8) . ?
C78 H78 0.9500 . ?
C79 H79 1.0000 . ?
C79 C80 1.517(9) . ?
C79 C84 1.524(7) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.539(11) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.539(11) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.487(10) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.527(8) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85 1.0000 . ?
C85 C86 1.522(8) . ?
C85 C90 1.524(8) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.538(8) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.506(10) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.518(10) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.528(8) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
Cl3 C91 1.754(6) . ?
Cl4 C91 1.750(7) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se2 Ag1 Se1 120.57(2) . . ?
Se2 Ag1 Se3 123.96(2) . . ?
Se3 Ag1 Se1 115.45(2) . . ?
C1 Se1 Ag1 92.74(14) . . ?
C16 Se2 Ag1 95.19(19) . . ?
C31 Se3 Ag1 94.88(18) . . ?
C1 N1 C4 125.4(4) . . ?
C3 N1 C1 109.8(4) . . ?
C3 N1 C4 124.8(4) . . ?
C1 N2 C2 110.2(4) . . ?
C1 N2 C10 123.9(4) . . ?
C2 N2 C10 125.9(4) . . ?
C16 N3 C18 109.9(5) . . ?
C16 N3 C19 124.4(5) . . ?
C18 N3 C19 125.4(6) . . ?
C16 N4 C17 108.4(5) . . ?
C16 N4 C25 123.6(7) . . ?
C17 N4 C25 127.8(6) . . ?
C31 N5 C32 108.6(6) . . ?
C31 N5 C34 125.4(6) . . ?
C32 N5 C34 125.9(6) . . ?
C31 N6 C33 108.4(6) . . ?
C31 N6 C40 125.5(5) . . ?
C33 N6 C40 126.0(6) . . ?
N1 C1 Se1 127.2(4) . . ?
N2 C1 Se1 127.8(4) . . ?
N2 C1 N1 104.9(4) . . ?
N2 C2 H2 126.3 . . ?
C3 C2 N2 107.3(5) . . ?
C3 C2 H2 126.3 . . ?
N1 C3 H3 126.1 . . ?
C2 C3 N1 107.8(5) . . ?
C2 C3 H3 126.1 . . ?
N1 C4 H4 108.2 . . ?
N1 C4 C5 110.9(5) . . ?
N1 C4 C9 110.1(5) . . ?
C5 C4 H4 108.2 . . ?
C5 C4 C9 111.1(5) . . ?
C9 C4 H4 108.2 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C4 C5 C6 111.5(5) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
C5 C6 C7 111.8(6) . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 C6 111.2(6) . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C7 C8 C9 111.1(6) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C8 C9 C4 110.9(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N2 C10 H10 107.2 . . ?
N2 C10 C11 112.4(4) . . ?
N2 C10 C15 110.7(4) . . ?
C11 C10 H10 107.2 . . ?
C15 C10 H10 107.2 . . ?
C15 C10 C11 111.8(5) . . ?
C10 C11 H11A 109.7 . . ?
C10 C11 H11B 109.7 . . ?
C10 C11 C12 109.7(5) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 C11 111.6(5) . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C12 C13 C14 111.3(5) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C13 111.8(5) . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C10 C15 C14 109.4(5) . . ?
C10 C15 H15A 109.8 . . ?
C10 C15 H15B 109.8 . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
N3 C16 Se2 126.9(4) . . ?
N3 C16 N4 106.8(6) . . ?
N4 C16 Se2 126.2(5) . . ?
N4 C17 H17 126.2 . . ?
C18 C17 N4 107.7(7) . . ?
C18 C17 H17 126.2 . . ?
N3 C18 H18 126.4 . . ?
C17 C18 N3 107.1(7) . . ?
C17 C18 H18 126.4 . . ?
N3 C19 H19 107.7 . . ?
N3 C19 C20 110.7(5) . . ?
N3 C19 C24 111.6(5) . . ?
C20 C19 H19 107.7 . . ?
C20 C19 C24 111.2(5) . . ?
C24 C19 H19 107.7 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C19 C20 C21 111.1(5) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C20 C21 C22 111.2(6) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
C21 C22 C23 110.4(6) . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C22 C23 C24 111.7(5) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C19 C24 C23 109.7(5) . . ?
C19 C24 H24A 109.7 . . ?
C19 C24 H24B 109.7 . . ?
C23 C24 H24A 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
N4 C25 H25 108.3 . . ?
N4 C25 C26 110.5(6) . . ?
N4 C25 C30 109.5(8) . . ?
C26 C25 H25 108.3 . . ?
C26 C25 C30 111.8(6) . . ?
C30 C25 H25 108.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 C27 110.8(7) . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C26 C27 H27A 109.9 . . ?
C26 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
C28 C27 C26 109.1(8) . . ?
C28 C27 H27A 109.9 . . ?
C28 C27 H27B 109.9 . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 C27 111.7(6) . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 C30 110.7(7) . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C25 C30 C29 107.8(8) . . ?
C25 C30 H30A 110.1 . . ?
C25 C30 H30B 110.1 . . ?
C29 C30 H30A 110.1 . . ?
C29 C30 H30B 110.1 . . ?
H30A C30 H30B 108.5 . . ?
N5 C31 Se3 126.9(5) . . ?
N6 C31 Se3 126.3(5) . . ?
N6 C31 N5 106.8(5) . . ?
N5 C32 H32 126.2 . . ?
C33 C32 N5 107.5(6) . . ?
C33 C32 H32 126.2 . . ?
N6 C33 H33 125.7 . . ?
C32 C33 N6 108.6(7) . . ?
C32 C33 H33 125.7 . . ?
N5 C34 H34 107.5 . . ?
N5 C34 C35 110.2(6) . . ?
N5 C34 C39 111.8(7) . . ?
C35 C34 H34 107.5 . . ?
C35 C34 C39 112.1(7) . . ?
C39 C34 H34 107.5 . . ?
C34 C35 H35A 110.1 . . ?
C34 C35 H35B 110.1 . . ?
C34 C35 C36 108.0(8) . . ?
H35A C35 H35B 108.4 . . ?
C36 C35 H35A 110.1 . . ?
C36 C35 H35B 110.1 . . ?
C35 C36 H36A 109.0 . . ?
C35 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 C35 112.9(8) . . ?
C37 C36 H36A 109.0 . . ?
C37 C36 H36B 109.0 . . ?
C36 C37 H37A 110.2 . . ?
C36 C37 H37B 110.2 . . ?
C36 C37 C38 107.5(9) . . ?
H37A C37 H37B 108.5 . . ?
C38 C37 H37A 110.2 . . ?
C38 C37 H37B 110.2 . . ?
C37 C38 H38A 109.1 . . ?
C37 C38 H38B 109.1 . . ?
H38A C38 H38B 107.9 . . ?
C39 C38 C37 112.3(8) . . ?
C39 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
C34 C39 H39A 109.8 . . ?
C34 C39 H39B 109.8 . . ?
C38 C39 C34 109.4(9) . . ?
C38 C39 H39A 109.8 . . ?
C38 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
N6 C40 H40 107.6 . . ?
N6 C40 C41 110.8(7) . . ?
N6 C40 C45 110.7(6) . . ?
C41 C40 H40 107.6 . . ?
C45 C40 H40 107.6 . . ?
C45 C40 C41 112.3(6) . . ?
C40 C41 H41A 110.1 . . ?
C40 C41 H41B 110.1 . . ?
C40 C41 C42 108.0(8) . . ?
H41A C41 H41B 108.4 . . ?
C42 C41 H41A 110.1 . . ?
C42 C41 H41B 110.1 . . ?
C41 C42 H42A 108.9 . . ?
C41 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
C43 C42 C41 113.4(8) . . ?
C43 C42 H42A 108.9 . . ?
C43 C42 H42B 108.9 . . ?
C42 C43 H43A 109.6 . . ?
C42 C43 H43B 109.6 . . ?
C42 C43 C44 110.2(7) . . ?
H43A C43 H43B 108.1 . . ?
C44 C43 H43A 109.6 . . ?
C44 C43 H43B 109.6 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 C45 110.6(8) . . ?
H44A C44 H44B 108.1 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C40 C45 C44 112.0(6) . . ?
C40 C45 H45A 109.2 . . ?
C40 C45 H45B 109.2 . . ?
C44 C45 H45A 109.2 . . ?
C44 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
Se4 Ag2 Se5 120.08(3) . . ?
Se4 Ag2 Se6 122.46(3) . . ?
Se6 Ag2 Se5 117.44(2) . . ?
C46 Se4 Ag2 94.02(18) . . ?
C61 Se5 Ag2 91.95(17) . . ?
C76 Se6 Ag2 91.59(16) . . ?
C46 N7 C49 123.1(7) . . ?
C48 N7 C46 111.2(6) . . ?
C48 N7 C49 125.7(6) . . ?
C46 N8 C47 110.8(6) . . ?
C46 N8 C55 124.6(6) . . ?
C47 N8 C55 124.4(6) . . ?
C61 N9 C63 110.8(5) . . ?
C61 N9 C64 123.8(5) . . ?
C63 N9 C64 125.3(5) . . ?
C61 N10 C62 110.6(5) . . ?
C61 N10 C70 123.5(5) . . ?
C62 N10 C70 125.9(5) . . ?
C76 N11 C77 108.3(4) . . ?
C76 N11 C79 125.9(4) . . ?
C77 N11 C79 125.7(4) . . ?
C76 N12 C78 109.0(4) . . ?
C76 N12 C85 126.2(4) . . ?
C78 N12 C85 124.6(4) . . ?
N7 C46 Se4 128.8(5) . . ?
N8 C46 Se4 126.8(5) . . ?
N8 C46 N7 104.4(6) . . ?
N8 C47 H47 127.0 . . ?
C48 C47 N8 106.0(7) . . ?
C48 C47 H47 127.0 . . ?
N7 C48 C47 107.5(7) . . ?
N7 C48 H48 126.3 . . ?
C47 C48 H48 126.3 . . ?
N7 C49 H49 106.7 . . ?
N7 C49 C50 110.8(6) . . ?
C50 C49 H49 106.7 . . ?
C54 C49 N7 112.4(7) . . ?
C54 C49 H49 106.7 . . ?
C54 C49 C50 112.9(6) . . ?
C49 C50 H50A 109.3 . . ?
C49 C50 H50B 109.3 . . ?
C49 C50 C51 111.6(6) . . ?
H50A C50 H50B 108.0 . . ?
C51 C50 H50A 109.3 . . ?
C51 C50 H50B 109.3 . . ?
C50 C51 H51A 109.6 . . ?
C50 C51 H51B 109.6 . . ?
C50 C51 C52 110.4(7) . . ?
H51A C51 H51B 108.1 . . ?
C52 C51 H51A 109.6 . . ?
C52 C51 H51B 109.6 . . ?
C51 C52 H52A 109.9 . . ?
C51 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
C53 C52 C51 109.1(7) . . ?
C53 C52 H52A 109.9 . . ?
C53 C52 H52B 109.9 . . ?
C52 C53 H53A 109.4 . . ?
C52 C53 H53B 109.4 . . ?
C52 C53 C54 111.3(6) . . ?
H53A C53 H53B 108.0 . . ?
C54 C53 H53A 109.4 . . ?
C54 C53 H53B 109.4 . . ?
C49 C54 C53 110.1(7) . . ?
C49 C54 H54A 109.6 . . ?
C49 C54 H54B 109.6 . . ?
C53 C54 H54A 109.6 . . ?
C53 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
N8 C55 H55 108.5 . . ?
N8 C55 C56 108.8(6) . . ?
N8 C55 C60 110.8(6) . . ?
C56 C55 H55 108.5 . . ?
C60 C55 H55 108.5 . . ?
C60 C55 C56 111.7(7) . . ?
C55 C56 H56A 109.6 . . ?
C55 C56 H56B 109.6 . . ?
C55 C56 C57 110.2(7) . . ?
H56A C56 H56B 108.1 . . ?
C57 C56 H56A 109.6 . . ?
C57 C56 H56B 109.6 . . ?
C56 C57 H57A 109.0 . . ?
C56 C57 H57B 109.0 . . ?
H57A C57 H57B 107.8 . . ?
C58 C57 C56 112.9(8) . . ?
C58 C57 H57A 109.0 . . ?
C58 C57 H57B 109.0 . . ?
C57 C58 H58A 109.4 . . ?
C57 C58 H58B 109.4 . . ?
C57 C58 C59 111.1(8) . . ?
H58A C58 H58B 108.0 . . ?
C59 C58 H58A 109.4 . . ?
C59 C58 H58B 109.4 . . ?
C58 C59 H59A 109.7 . . ?
C58 C59 H59B 109.7 . . ?
C58 C59 C60 110.0(7) . . ?
H59A C59 H59B 108.2 . . ?
C60 C59 H59A 109.7 . . ?
C60 C59 H59B 109.7 . . ?
C55 C60 C59 110.0(6) . . ?
C55 C60 H60A 109.7 . . ?
C55 C60 H60B 109.7 . . ?
C59 C60 H60A 109.7 . . ?
C59 C60 H60B 109.7 . . ?
H60A C60 H60B 108.2 . . ?
N9 C61 Se5 127.6(4) . . ?
N9 C61 N10 105.2(5) . . ?
N10 C61 Se5 127.2(4) . . ?
N10 C62 H62 126.6 . . ?
C63 C62 N10 106.8(5) . . ?
C63 C62 H62 126.6 . . ?
N9 C63 H63 126.7 . . ?
C62 C63 N9 106.6(5) . . ?
C62 C63 H63 126.7 . . ?
N9 C64 H64 108.0 . . ?
N9 C64 C65 111.2(5) . . ?
N9 C64 C69 110.7(5) . . ?
C65 C64 H64 108.0 . . ?
C65 C64 C69 111.0(5) . . ?
C69 C64 H64 108.0 . . ?
C64 C65 H65A 109.7 . . ?
C64 C65 H65B 109.7 . . ?
C64 C65 C66 109.7(5) . . ?
H65A C65 H65B 108.2 . . ?
C66 C65 H65A 109.7 . . ?
C66 C65 H65B 109.7 . . ?
C65 C66 H66A 109.2 . . ?
C65 C66 H66B 109.2 . . ?
H66A C66 H66B 107.9 . . ?
C67 C66 C65 112.1(6) . . ?
C67 C66 H66A 109.2 . . ?
C67 C66 H66B 109.2 . . ?
C66 C67 H67A 109.6 . . ?
C66 C67 H67B 109.6 . . ?
C66 C67 C68 110.4(6) . . ?
H67A C67 H67B 108.1 . . ?
C68 C67 H67A 109.6 . . ?
C68 C67 H67B 109.6 . . ?
C67 C68 H68A 109.3 . . ?
C67 C68 H68B 109.3 . . ?
H68A C68 H68B 108.0 . . ?
C69 C68 C67 111.6(6) . . ?
C69 C68 H68A 109.3 . . ?
C69 C68 H68B 109.3 . . ?
C64 C69 H69A 109.7 . . ?
C64 C69 H69B 109.7 . . ?
C68 C69 C64 109.9(7) . . ?
C68 C69 H69A 109.7 . . ?
C68 C69 H69B 109.7 . . ?
H69A C69 H69B 108.2 . . ?
N10 C70 H70 107.6 . . ?
N10 C70 C71 109.1(6) . . ?
N10 C70 C75 111.4(6) . . ?
C71 C70 H70 107.6 . . ?
C75 C70 H70 107.6 . . ?
C75 C70 C71 113.3(6) . . ?
C70 C71 H71A 109.1 . . ?
C70 C71 H71B 109.1 . . ?
C70 C71 C72 112.3(8) . . ?
H71A C71 H71B 107.9 . . ?
C72 C71 H71A 109.1 . . ?
C72 C71 H71B 109.1 . . ?
C71 C72 H72A 109.9 . . ?
C71 C72 H72B 109.9 . . ?
H72A C72 H72B 108.3 . . ?
C73 C72 C71 108.9(8) . . ?
C73 C72 H72A 109.9 . . ?
C73 C72 H72B 109.9 . . ?
C72 C73 H73A 109.4 . . ?
C72 C73 H73B 109.4 . . ?
C72 C73 C74 111.1(9) . . ?
H73A C73 H73B 108.0 . . ?
C74 C73 H73A 109.4 . . ?
C74 C73 H73B 109.4 . . ?
C73 C74 H74A 109.4 . . ?
C73 C74 H74B 109.4 . . ?
H74A C74 H74B 108.0 . . ?
C75 C74 C73 111.4(9) . . ?
C75 C74 H74A 109.4 . . ?
C75 C74 H74B 109.4 . . ?
C70 C75 C74 108.7(8) . . ?
C70 C75 H75A 109.9 . . ?
C70 C75 H75B 109.9 . . ?
C74 C75 H75A 109.9 . . ?
C74 C75 H75B 109.9 . . ?
H75A C75 H75B 108.3 . . ?
N11 C76 Se6 126.5(4) . . ?
N12 C76 Se6 126.2(4) . . ?
N12 C76 N11 107.3(4) . . ?
N11 C77 H77 126.0 . . ?
C78 C77 N11 108.0(5) . . ?
C78 C77 H77 126.0 . . ?
N12 C78 H78 126.3 . . ?
C77 C78 N12 107.3(5) . . ?
C77 C78 H78 126.3 . . ?
N11 C79 H79 108.3 . . ?
N11 C79 C80 110.6(5) . . ?
N11 C79 C84 110.9(5) . . ?
C80 C79 H79 108.3 . . ?
C80 C79 C84 110.4(5) . . ?
C84 C79 H79 108.3 . . ?
C79 C80 H80A 109.7 . . ?
C79 C80 H80B 109.7 . . ?
C79 C80 C81 110.0(7) . . ?
H80A C80 H80B 108.2 . . ?
C81 C80 H80A 109.7 . . ?
C81 C80 H80B 109.7 . . ?
C80 C81 H81A 109.4 . . ?
C80 C81 H81B 109.4 . . ?
H81A C81 H81B 108.0 . . ?
C82 C81 C80 111.0(8) . . ?
C82 C81 H81A 109.4 . . ?
C82 C81 H81B 109.4 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 108.1 . . ?
C83 C82 C81 110.7(7) . . ?
C83 C82 H82A 109.5 . . ?
C83 C82 H82B 109.5 . . ?
C82 C83 H83A 109.2 . . ?
C82 C83 H83B 109.2 . . ?
C82 C83 C84 112.2(6) . . ?
H83A C83 H83B 107.9 . . ?
C84 C83 H83A 109.2 . . ?
C84 C83 H83B 109.2 . . ?
C79 C84 C83 110.1(5) . . ?
C79 C84 H84A 109.6 . . ?
C79 C84 H84B 109.6 . . ?
C83 C84 H84A 109.6 . . ?
C83 C84 H84B 109.6 . . ?
H84A C84 H84B 108.2 . . ?
N12 C85 H85 107.8 . . ?
N12 C85 C86 110.3(4) . . ?
N12 C85 C90 110.3(5) . . ?
C86 C85 H85 107.8 . . ?
C86 C85 C90 112.6(5) . . ?
C90 C85 H85 107.8 . . ?
C85 C86 H86A 109.7 . . ?
C85 C86 H86B 109.7 . . ?
C85 C86 C87 110.0(5) . . ?
H86A C86 H86B 108.2 . . ?
C87 C86 H86A 109.7 . . ?
C87 C86 H86B 109.7 . . ?
C86 C87 H87A 109.4 . . ?
C86 C87 H87B 109.4 . . ?
H87A C87 H87B 108.0 . . ?
C88 C87 C86 111.3(6) . . ?
C88 C87 H87A 109.4 . . ?
C88 C87 H87B 109.4 . . ?
C87 C88 H88A 109.4 . . ?
C87 C88 H88B 109.4 . . ?
C87 C88 C89 111.2(6) . . ?
H88A C88 H88B 108.0 . . ?
C89 C88 H88A 109.4 . . ?
C89 C88 H88B 109.4 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 C90 110.7(6) . . ?
H89A C89 H89B 108.1 . . ?
C90 C89 H89A 109.5 . . ?
C90 C89 H89B 109.5 . . ?
C85 C90 C89 110.0(5) . . ?
C85 C90 H90A 109.7 . . ?
C85 C90 H90B 109.7 . . ?
C89 C90 H90A 109.7 . . ?
C89 C90 H90B 109.7 . . ?
H90A C90 H90B 108.2 . . ?
Cl3 C91 H91A 109.9 . . ?
Cl3 C91 H91B 109.9 . . ?
Cl4 C91 Cl3 109.1(4) . . ?
Cl4 C91 H91A 109.9 . . ?
Cl4 C91 H91B 109.9 . . ?
H91A C91 H91B 108.3 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.101 0.011 0.295 231.8 75.9 ?
2 0.101 -0.011 0.705 231.8 74.1 ?
3 0.033 0.491 0.242 17.3 0.0 ?
4 -0.033 0.509 0.758 17.3 0.0 ?
5 0.094 0.475 0.889 8.1 0.0 ?
6 0.168 0.955 0.221 121.6 42.4 ?
7 0.332 0.455 0.279 121.6 43.5 ?
8 0.399 0.489 0.795 231.8 75.4 ?
9 0.406 -0.025 0.611 8.1 0.0 ?
10 0.467 -0.009 0.258 17.3 0.0 ?
11 0.601 0.511 0.205 231.8 74.0 ?
12 0.533 0.009 0.742 17.3 0.0 ?
13 0.594 0.025 0.389 8.1 0.0 ?
14 0.668 0.545 0.721 121.6 42.2 ?
15 0.832 0.045 0.779 121.6 43.3 ?
16 0.906 0.525 0.111 8.1 0.0 ?

_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.824
_oxdiff_exptl_absorpt_empirical_full_min 0.725
####################################################################### 
# 
# 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_nelson_cuse_imu
_database_code_depnum_ccdc_archive 'CCDC 1837517'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-05-30 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         ?
_chemical_formula_sum            'C42 H48 Cl2 Cu2 N4 Se2'
_chemical_formula_weight         964.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
Cl Cl 0.1484 0.1585 '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'
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'

_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                   8.3880(12)
_cell_length_b                   19.011(3)
_cell_length_c                   13.4119(19)
_cell_angle_alpha                90
_cell_angle_beta                 97.387(14)
_cell_angle_gamma                90
_cell_volume                     2121.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5114
_cell_measurement_theta_min      3.0446
_cell_measurement_theta_max      29.5458


_exptl_crystal_description       prism
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_absorpt_coefficient_mu    2.879
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.72735
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  
;
Oxford Diffraction Xcalibur E
;
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17998
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.051
_diffrn_reflns_theta_max         29.611
_diffrn_reflns_theta_full        27.000
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5355
_reflns_number_gt                4025
_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
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    SIR92
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  SHELXL-2014
_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)+(0.0308P)²+0.4469P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5355
_refine_ls_number_parameters     243
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.0895
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Cu1 Cu 1.0000 0.0000 0.0000 0.02807(13) Uani 1 2 d S . P . .
Cu2 Cu 0.5000 0.0000 0.5000 0.04630(17) Uani 1 2 d S . P . .
Se1 Se 0.79473(3) 0.07413(2) 0.01863(2) 0.03073(9) Uani 1 1 d . . . . .
Cl1 Cl 0.55585(11) 0.10256(5) 0.55046(7) 0.0577(2) Uani 1 1 d . . . . .
N1 N 0.6841(2) 0.11400(11) 0.20218(16) 0.0250(5) Uani 1 1 d . . . . .
N2 N 0.7912(3) 0.01008(11) 0.21765(16) 0.0240(5) Uani 1 1 d . . . . .
C1 C 0.7588(3) 0.06405(13) 0.15240(19) 0.0227(5) Uani 1 1 d . . . . .
C2 C 0.6677(3) 0.09053(15) 0.2987(2) 0.0332(7) Uani 1 1 d . . . . .
H2 H 0.6185 0.1150 0.3484 0.040 Uiso 1 1 calc R U . . .
C3 C 0.7353(3) 0.02648(15) 0.3077(2) 0.0324(7) Uani 1 1 d . . . . .
H3 H 0.7434 -0.0026 0.3658 0.039 Uiso 1 1 calc R U . . .
C4 C 0.6352(3) 0.18181(13) 0.16067(19) 0.0235(6) Uani 1 1 d . . . . .
C5 C 0.4740(3) 0.19181(14) 0.12263(19) 0.0258(6) Uani 1 1 d . . . . .
C6 C 0.4332(3) 0.25685(14) 0.0792(2) 0.0286(6) Uani 1 1 d . . . . .
H6 H 0.3239 0.2658 0.0541 0.034 Uiso 1 1 calc R U . . .
C7 C 0.5467(3) 0.30929(14) 0.0711(2) 0.0278(6) Uani 1 1 d . . . . .
C8 C 0.7044(3) 0.29702(14) 0.1106(2) 0.0300(6) Uani 1 1 d . . . . .
H8 H 0.7820 0.3329 0.1065 0.036 Uiso 1 1 calc R U . . .
C9 C 0.7528(3) 0.23341(14) 0.1566(2) 0.0286(6) Uani 1 1 d . . . . .
C10 C 0.3511(3) 0.13530(15) 0.1288(2) 0.0367(7) Uani 1 1 d . . . . .
H10A H 0.2494 0.1493 0.0896 0.055 Uiso 1 1 calc R U . . .
H10B H 0.3348 0.1282 0.1991 0.055 Uiso 1 1 calc R U . . .
H10C H 0.3889 0.0914 0.1016 0.055 Uiso 1 1 calc R U . . .
C11 C 0.4999(4) 0.37789(16) 0.0188(2) 0.0413(8) Uani 1 1 d . . . . .
H11A H 0.3842 0.3777 -0.0045 0.062 Uiso 0.5 1 calc R U P . .
H11B H 0.5254 0.4169 0.0659 0.062 Uiso 0.5 1 calc R U P . .
H11C H 0.5595 0.3836 -0.0389 0.062 Uiso 0.5 1 calc R U P . .
H11D H 0.5952 0.4078 0.0195 0.062 Uiso 0.5 1 calc R U P . .
H11E H 0.4541 0.3686 -0.0509 0.062 Uiso 0.5 1 calc R U P . .
H11F H 0.4199 0.4019 0.0539 0.062 Uiso 0.5 1 calc R U P . .
C12 C 0.9258(3) 0.22223(17) 0.1998(3) 0.0469(9) Uani 1 1 d . . . . .
H12A H 0.9314 0.2089 0.2708 0.070 Uiso 1 1 calc R U . . .
H12B H 0.9863 0.2658 0.1941 0.070 Uiso 1 1 calc R U . . .
H12C H 0.9722 0.1847 0.1626 0.070 Uiso 1 1 calc R U . . .
C13 C 0.8782(3) -0.05362(13) 0.19884(18) 0.0227(5) Uani 1 1 d . . . . .
C14 C 1.0438(3) -0.05490(14) 0.22514(19) 0.0245(6) Uani 1 1 d . . . . .
C15 C 1.1237(3) -0.11715(14) 0.2069(2) 0.0266(6) Uani 1 1 d . . . . .
H15 H 1.2368 -0.1197 0.2252 0.032 Uiso 1 1 calc R U . . .
C16 C 1.0437(3) -0.17536(14) 0.16298(19) 0.0270(6) Uani 1 1 d . . . . .
C17 C 0.8782(3) -0.17173(14) 0.1401(2) 0.0300(6) Uani 1 1 d . . . . .
H17 H 0.8219 -0.2117 0.1112 0.036 Uiso 1 1 calc R U . . .
C18 C 0.7911(3) -0.11136(14) 0.1580(2) 0.0267(6) Uani 1 1 d . . . . .
C19 C 1.1330(3) 0.00795(15) 0.2717(2) 0.0369(7) Uani 1 1 d . . . . .
H19A H 1.1139 0.0484 0.2264 0.055 Uiso 1 1 calc R U . . .
H19B H 1.2484 -0.0024 0.2829 0.055 Uiso 1 1 calc R U . . .
H19C H 1.0950 0.0189 0.3360 0.055 Uiso 1 1 calc R U . . .
C20 C 1.1362(4) -0.24009(15) 0.1388(2) 0.0380(7) Uani 1 1 d . . . . .
H20A H 1.2126 -0.2275 0.0923 0.057 Uiso 1 1 calc R U . . .
H20B H 1.0611 -0.2756 0.1075 0.057 Uiso 1 1 calc R U . . .
H20C H 1.1948 -0.2591 0.2008 0.057 Uiso 1 1 calc R U . . .
C21 C 0.6095(3) -0.10869(17) 0.1362(3) 0.0421(8) Uani 1 1 d . . . . .
H21A H 0.5636 -0.1049 0.1996 0.063 Uiso 1 1 calc R U . . .
H21B H 0.5701 -0.1517 0.1010 0.063 Uiso 1 1 calc R U . . .
H21C H 0.5774 -0.0677 0.0940 0.063 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
Cu1 Se1 2.2636(4) . ?
Cu1 Se1 2.2637(4) 3_755 ?
Cu2 Cl1 2.0971(11) 3_656 ?
Cu2 Cl1 2.0971(11) . ?
Se1 C1 1.867(3) . ?
N1 C1 1.359(3) . ?
N1 C2 1.393(3) . ?
N1 C4 1.443(3) . ?
N2 C1 1.353(3) . ?
N2 C3 1.387(3) . ?
N2 C13 1.452(3) . ?
C2 C3 1.342(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.395(3) . ?
C4 C9 1.398(4) . ?
C5 C6 1.391(4) . ?
C5 C10 1.498(4) . ?
C6 C7 1.392(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(4) . ?
C7 C11 1.508(4) . ?
C8 C9 1.394(4) . ?
C8 H8 0.9500 . ?
C9 C12 1.506(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.389(3) . ?
C13 C18 1.391(4) . ?
C14 C15 1.397(4) . ?
C14 C19 1.502(4) . ?
C15 C16 1.386(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(4) . ?
C16 C20 1.512(4) . ?
C17 C18 1.398(4) . ?
C17 H17 0.9500 . ?
C18 C21 1.514(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 Cu1 Se1 180.0 . 3_755 ?
Cl1 Cu2 Cl1 180.00(5) 3_656 . ?
C1 Se1 Cu1 105.15(8) . . ?
C1 N1 C2 109.9(2) . . ?
C1 N1 C4 124.1(2) . . ?
C2 N1 C4 126.0(2) . . ?
C1 N2 C3 109.3(2) . . ?
C1 N2 C13 125.7(2) . . ?
C3 N2 C13 124.9(2) . . ?
N2 C1 N1 106.2(2) . . ?
N2 C1 Se1 130.95(19) . . ?
N1 C1 Se1 122.82(18) . . ?
C3 C2 N1 106.5(2) . . ?
C3 C2 H2 126.8 . . ?
N1 C2 H2 126.8 . . ?
C2 C3 N2 108.2(2) . . ?
C2 C3 H3 125.9 . . ?
N2 C3 H3 125.9 . . ?
C5 C4 C9 123.1(2) . . ?
C5 C4 N1 118.5(2) . . ?
C9 C4 N1 118.3(2) . . ?
C6 C5 C4 116.7(2) . . ?
C6 C5 C10 121.8(2) . . ?
C4 C5 C10 121.5(2) . . ?
C5 C6 C7 122.3(2) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C8 C7 C6 118.7(2) . . ?
C8 C7 C11 120.3(3) . . ?
C6 C7 C11 121.0(2) . . ?
C7 C8 C9 121.8(3) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C4 117.3(2) . . ?
C8 C9 C12 120.3(3) . . ?
C4 C9 C12 122.4(3) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C11 H11D 109.5 . . ?
H11A C11 H11D 141.1 . . ?
H11B C11 H11D 56.3 . . ?
H11C C11 H11D 56.3 . . ?
C7 C11 H11E 109.5 . . ?
H11A C11 H11E 56.3 . . ?
H11B C11 H11E 141.1 . . ?
H11C C11 H11E 56.3 . . ?
H11D C11 H11E 109.5 . . ?
C7 C11 H11F 109.5 . . ?
H11A C11 H11F 56.3 . . ?
H11B C11 H11F 56.3 . . ?
H11C C11 H11F 141.1 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 122.9(2) . . ?
C14 C13 N2 118.6(2) . . ?
C18 C13 N2 118.4(2) . . ?
C13 C14 C15 117.2(2) . . ?
C13 C14 C19 121.3(2) . . ?
C15 C14 C19 121.5(2) . . ?
C16 C15 C14 122.3(2) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C17 C16 C15 118.1(2) . . ?
C17 C16 C20 121.4(3) . . ?
C15 C16 C20 120.5(2) . . ?
C16 C17 C18 122.3(3) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C13 C18 C17 117.1(2) . . ?
C13 C18 C21 120.9(3) . . ?
C17 C18 C21 122.0(3) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
C3 N2 C1 N1 0.5(3) . . . . ?
C13 N2 C1 N1 -176.6(2) . . . . ?
C3 N2 C1 Se1 -177.4(2) . . . . ?
C13 N2 C1 Se1 5.5(4) . . . . ?
C2 N1 C1 N2 -0.9(3) . . . . ?
C4 N1 C1 N2 177.2(2) . . . . ?
C2 N1 C1 Se1 177.21(18) . . . . ?
C4 N1 C1 Se1 -4.7(3) . . . . ?
Cu1 Se1 C1 N2 -24.3(3) . . . . ?
Cu1 Se1 C1 N1 158.09(19) . . . . ?
C1 N1 C2 C3 1.0(3) . . . . ?
C4 N1 C2 C3 -177.1(2) . . . . ?
N1 C2 C3 N2 -0.7(3) . . . . ?
C1 N2 C3 C2 0.1(3) . . . . ?
C13 N2 C3 C2 177.2(2) . . . . ?
C1 N1 C4 C5 100.6(3) . . . . ?
C2 N1 C4 C5 -81.6(3) . . . . ?
C1 N1 C4 C9 -76.7(3) . . . . ?
C2 N1 C4 C9 101.1(3) . . . . ?
C9 C4 C5 C6 0.0(4) . . . . ?
N1 C4 C5 C6 -177.2(2) . . . . ?
C9 C4 C5 C10 -179.7(3) . . . . ?
N1 C4 C5 C10 3.1(4) . . . . ?
C4 C5 C6 C7 1.6(4) . . . . ?
C10 C5 C6 C7 -178.6(3) . . . . ?
C5 C6 C7 C8 -2.2(4) . . . . ?
C5 C6 C7 C11 176.9(3) . . . . ?
C6 C7 C8 C9 1.1(4) . . . . ?
C11 C7 C8 C9 -178.0(3) . . . . ?
C7 C8 C9 C4 0.4(4) . . . . ?
C7 C8 C9 C12 -179.4(3) . . . . ?
C5 C4 C9 C8 -1.0(4) . . . . ?
N1 C4 C9 C8 176.2(2) . . . . ?
C5 C4 C9 C12 178.8(3) . . . . ?
N1 C4 C9 C12 -4.0(4) . . . . ?
C1 N2 C13 C14 90.8(3) . . . . ?
C3 N2 C13 C14 -85.8(3) . . . . ?
C1 N2 C13 C18 -91.1(3) . . . . ?
C3 N2 C13 C18 92.3(3) . . . . ?
C18 C13 C14 C15 1.4(4) . . . . ?
N2 C13 C14 C15 179.5(2) . . . . ?
C18 C13 C14 C19 -178.3(3) . . . . ?
N2 C13 C14 C19 -0.3(4) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
C19 C14 C15 C16 -179.2(3) . . . . ?
C14 C15 C16 C17 -2.3(4) . . . . ?
C14 C15 C16 C20 176.2(3) . . . . ?
C15 C16 C17 C18 1.3(4) . . . . ?
C20 C16 C17 C18 -177.3(3) . . . . ?
C14 C13 C18 C17 -2.4(4) . . . . ?
N2 C13 C18 C17 179.6(2) . . . . ?
C14 C13 C18 C21 176.4(3) . . . . ?
N2 C13 C18 C21 -1.6(4) . . . . ?
C16 C17 C18 C13 1.0(4) . . . . ?
C16 C17 C18 C21 -177.8(3) . . . . ?

_refine_diff_density_max         0.440
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_nelson_april18
_database_code_depnum_ccdc_archive 'CCDC 1837516'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-05-30 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         ?
_chemical_formula_sum            'C42 H52 Cl2 Cu2 N4 Se2'
_chemical_formula_weight         968.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
Cl Cl 0.1484 0.1585 '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'
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'

_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                   14.3390(5)
_cell_length_b                   14.7102(7)
_cell_length_c                   21.2622(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.538(4)
_cell_angle_gamma                90
_cell_volume                     4360.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6002
_cell_measurement_theta_min      2.9337
_cell_measurement_theta_max      28.6062


_exptl_crystal_description       slab
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_F_000             1968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    2.801
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.53583
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27245
_diffrn_reflns_av_unetI/netI     0.0986
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.940
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8559
_reflns_number_gt                5088
_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
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  SHELXL-2014
_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)+(0.0295P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8559
_refine_ls_number_parameters     481
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1106
_refine_ls_wR_factor_gt          0.0907
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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_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
Cu1 Cu 1.36493(4) 0.26439(4) 0.33055(3) 0.03128(17) Uani 1 1 d . . . . .
Cu2 Cu 1.85737(5) 0.43255(4) 0.31459(3) 0.0422(2) Uani 1 1 d . . . . .
Se1 Se 1.36525(3) 0.27871(4) 0.43683(2) 0.03249(16) Uani 1 1 d . . . . .
Se2 Se 1.36213(3) 0.28047(4) 0.22402(2) 0.03080(15) Uani 1 1 d . . . . .
Cl1 Cl 1.95383(12) 0.40819(11) 0.40251(8) 0.0628(5) Uani 1 1 d . . . . .
Cl2 Cl 1.76075(10) 0.45872(10) 0.22677(8) 0.0539(4) Uani 1 1 d . . . . .
N1 N 1.2102(3) 0.2558(2) 0.49317(18) 0.0212(9) Uani 1 1 d . . . . .
N2 N 1.1711(3) 0.2193(2) 0.39084(17) 0.0220(9) Uani 1 1 d . . . . .
N3 N 1.5578(3) 0.2237(2) 0.26940(18) 0.0222(9) Uani 1 1 d . . . . .
N4 N 1.5168(3) 0.2601(2) 0.16656(18) 0.0212(9) Uani 1 1 d . . . . .
C1 C 1.2408(3) 0.2490(3) 0.4390(2) 0.0202(11) Uani 1 1 d . . . . .
C2 C 1.1089(3) 0.2287(3) 0.4831(2) 0.0307(13) Uani 1 1 d . . . . .
H2A H 1.0690 0.2799 0.4919 0.037 Uiso 1 1 calc R U . . .
H2B H 1.1017 0.1767 0.5112 0.037 Uiso 1 1 calc R U . . .
C3 C 1.0816(3) 0.2020(3) 0.4125(2) 0.0297(12) Uani 1 1 d . . . . .
H3A H 1.0630 0.1372 0.4072 0.036 Uiso 1 1 calc R U . . .
H3B H 1.0282 0.2399 0.3881 0.036 Uiso 1 1 calc R U . . .
C4 C 1.2655(3) 0.2805(3) 0.5557(2) 0.0189(11) Uani 1 1 d . . . . .
C5 C 1.2642(3) 0.3697(3) 0.5755(2) 0.0210(11) Uani 1 1 d . . . . .
C6 C 1.3121(3) 0.3895(3) 0.6388(2) 0.0255(12) Uani 1 1 d . . . . .
H6 H 1.3110 0.4502 0.6538 0.031 Uiso 1 1 calc R U . . .
C7 C 1.3615(3) 0.3244(3) 0.6809(2) 0.0238(12) Uani 1 1 d . . . . .
C8 C 1.3617(3) 0.2367(3) 0.6578(2) 0.0247(12) Uani 1 1 d . . . . .
H8 H 1.3955 0.1912 0.6859 0.030 Uiso 1 1 calc R U . . .
C9 C 1.3153(3) 0.2124(3) 0.5963(2) 0.0239(12) Uani 1 1 d . . . . .
C10 C 1.2138(4) 0.4426(3) 0.5305(2) 0.0391(14) Uani 1 1 d . . . . .
H10A H 1.2481 0.4531 0.4964 0.059 Uiso 1 1 calc R U . . .
H10B H 1.2123 0.4990 0.5549 0.059 Uiso 1 1 calc R U . . .
H10C H 1.1480 0.4232 0.5110 0.059 Uiso 1 1 calc R U . . .
C11 C 1.4091(3) 0.3485(4) 0.7493(2) 0.0376(14) Uani 1 1 d . . . . .
H11A H 1.4203 0.2931 0.7756 0.056 Uiso 1 1 calc R U . . .
H11B H 1.3677 0.3898 0.7667 0.056 Uiso 1 1 calc R U . . .
H11C H 1.4705 0.3784 0.7504 0.056 Uiso 1 1 calc R U . . .
C12 C 1.3151(4) 0.1157(3) 0.5728(2) 0.0407(15) Uani 1 1 d . . . . .
H12A H 1.3490 0.0768 0.6082 0.061 Uiso 1 1 calc R U . . .
H12B H 1.3474 0.1129 0.5370 0.061 Uiso 1 1 calc R U . . .
H12C H 1.2488 0.0946 0.5578 0.061 Uiso 1 1 calc R U . . .
C13 C 1.1754(3) 0.1935(3) 0.3264(2) 0.0224(11) Uani 1 1 d . . . . .
C14 C 1.1422(3) 0.2545(3) 0.2759(2) 0.0287(12) Uani 1 1 d . . . . .
C15 C 1.1322(3) 0.2220(4) 0.2133(2) 0.0357(14) Uani 1 1 d . . . . .
H15 H 1.1097 0.2623 0.1780 0.043 Uiso 1 1 calc R U . . .
C16 C 1.1538(4) 0.1338(4) 0.2003(3) 0.0413(15) Uani 1 1 d . . . . .
C17 C 1.1893(4) 0.0771(4) 0.2512(3) 0.0391(14) Uani 1 1 d . . . . .
H17 H 1.2070 0.0169 0.2427 0.047 Uiso 1 1 calc R U . . .
C18 C 1.2002(3) 0.1050(3) 0.3151(2) 0.0296(13) Uani 1 1 d . . . . .
C19 C 1.1185(4) 0.3509(3) 0.2887(2) 0.0410(15) Uani 1 1 d . . . . .
H19A H 1.0601 0.3522 0.3052 0.062 Uiso 1 1 calc R U . . .
H19B H 1.1080 0.3859 0.2484 0.062 Uiso 1 1 calc R U . . .
H19C H 1.1717 0.3776 0.3208 0.062 Uiso 1 1 calc R U . . .
C20 C 1.1410(5) 0.1024(5) 0.1310(3) 0.079(2) Uani 1 1 d . . . . .
H20A H 1.1856 0.1355 0.1107 0.119 Uiso 1 1 calc R U . . .
H20B H 1.0750 0.1144 0.1070 0.119 Uiso 1 1 calc R U . . .
H20C H 1.1541 0.0371 0.1303 0.119 Uiso 1 1 calc R U . . .
C21 C 1.2403(4) 0.0405(3) 0.3701(2) 0.0443(15) Uani 1 1 d . . . . .
H21A H 1.3055 0.0594 0.3917 0.066 Uiso 1 1 calc R U . . .
H21B H 1.2419 -0.0212 0.3530 0.066 Uiso 1 1 calc R U . . .
H21C H 1.1995 0.0415 0.4012 0.066 Uiso 1 1 calc R U . . .
C22 C 1.4873(3) 0.2539(3) 0.2213(2) 0.0198(11) Uani 1 1 d . . . . .
C23 C 1.6480(3) 0.2114(3) 0.2476(2) 0.0283(12) Uani 1 1 d . . . . .
H23A H 1.6740 0.1493 0.2573 0.034 Uiso 1 1 calc R U . . .
H23B H 1.6971 0.2562 0.2684 0.034 Uiso 1 1 calc R U . . .
C24 C 1.6168(3) 0.2274(4) 0.1751(2) 0.0338(14) Uani 1 1 d . . . . .
H24A H 1.6575 0.2738 0.1608 0.041 Uiso 1 1 calc R U . . .
H24B H 1.6192 0.1704 0.1507 0.041 Uiso 1 1 calc R U . . .
C25 C 1.5559(3) 0.2081(3) 0.3354(2) 0.0210(11) Uani 1 1 d . . . . .
C26 C 1.5887(3) 0.2774(3) 0.3802(2) 0.0238(11) Uani 1 1 d . . . . .
C27 C 1.6006(3) 0.2567(3) 0.4451(2) 0.0284(12) Uani 1 1 d . . . . .
H27 H 1.6225 0.3028 0.4763 0.034 Uiso 1 1 calc R U . . .
C28 C 1.5816(3) 0.1710(4) 0.4662(2) 0.0313(13) Uani 1 1 d . . . . .
C29 C 1.5471(3) 0.1056(3) 0.4200(2) 0.0279(12) Uani 1 1 d . . . . .
H29 H 1.5320 0.0471 0.4337 0.033 Uiso 1 1 calc R U . . .
C30 C 1.5340(3) 0.1225(3) 0.3544(2) 0.0225(11) Uani 1 1 d . . . . .
C31 C 1.6105(4) 0.3713(3) 0.3597(2) 0.0427(15) Uani 1 1 d . . . . .
H31A H 1.6080 0.4146 0.3943 0.064 Uiso 1 1 calc R U . . .
H31B H 1.5630 0.3884 0.3203 0.064 Uiso 1 1 calc R U . . .
H31C H 1.6747 0.3721 0.3511 0.064 Uiso 1 1 calc R U . . .
C32 C 1.5969(4) 0.1507(4) 0.5373(2) 0.0555(17) Uani 1 1 d . . . . .
H32A H 1.5452 0.1783 0.5538 0.083 Uiso 1 1 calc R U . . .
H32B H 1.6587 0.1757 0.5605 0.083 Uiso 1 1 calc R U . . .
H32C H 1.5966 0.0847 0.5437 0.083 Uiso 1 1 calc R U . . .
C33 C 1.4964(4) 0.0496(3) 0.3051(2) 0.0353(14) Uani 1 1 d . . . . .
H33A H 1.4399 0.0724 0.2737 0.053 Uiso 1 1 calc R U . . .
H33B H 1.4788 -0.0041 0.3269 0.053 Uiso 1 1 calc R U . . .
H33C H 1.5463 0.0332 0.2825 0.053 Uiso 1 1 calc R U . . .
C34 C 1.4608(3) 0.2878(3) 0.1046(2) 0.0200(11) Uani 1 1 d . . . . .
C35 C 1.4114(3) 0.2226(3) 0.0627(2) 0.0283(12) Uani 1 1 d . . . . .
C36 C 1.3627(3) 0.2504(4) 0.0016(2) 0.0316(13) Uani 1 1 d . . . . .
H36 H 1.3282 0.2067 -0.0278 0.038 Uiso 1 1 calc R U . . .
C37 C 1.3630(3) 0.3407(4) -0.0180(2) 0.0310(13) Uani 1 1 d . . . . .
C38 C 1.4121(3) 0.4059(3) 0.0258(2) 0.0210(11) Uani 1 1 d . . . . .
H38 H 1.4120 0.4680 0.0135 0.025 Uiso 1 1 calc R U . . .
C39 C 1.4609(3) 0.3784(3) 0.0871(2) 0.0250(12) Uani 1 1 d . . . . .
C40 C 1.4103(4) 0.1238(3) 0.0819(3) 0.0503(17) Uani 1 1 d . . . . .
H40A H 1.3639 0.0906 0.0486 0.076 Uiso 1 1 calc R U . . .
H40B H 1.3920 0.1191 0.1234 0.076 Uiso 1 1 calc R U . . .
H40C H 1.4744 0.0977 0.0860 0.076 Uiso 1 1 calc R U . . .
C41 C 1.3120(4) 0.3686(4) -0.0853(2) 0.0475(16) Uani 1 1 d . . . . .
H41A H 1.3145 0.3187 -0.1154 0.071 Uiso 1 1 calc R U . . .
H41B H 1.3432 0.4224 -0.0982 0.071 Uiso 1 1 calc R U . . .
H41C H 1.2449 0.3828 -0.0862 0.071 Uiso 1 1 calc R U . . .
C42 C 1.5127(4) 0.4489(3) 0.1342(2) 0.0383(14) Uani 1 1 d . . . . .
H42A H 1.4763 0.4609 0.1669 0.057 Uiso 1 1 calc R U . . .
H42B H 1.5188 0.5052 0.1108 0.057 Uiso 1 1 calc R U . . .
H42C H 1.5767 0.4263 0.1553 0.057 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
Cu1 Se2 2.2684(8) . ?
Cu1 Se1 2.2685(8) . ?
Cu2 Cl1 2.0797(17) . ?
Cu2 Cl2 2.0841(17) . ?
Se1 C1 1.848(5) . ?
Se2 C22 1.851(4) . ?
N1 C1 1.329(5) . ?
N1 C4 1.427(5) . ?
N1 C2 1.473(5) . ?
N2 C1 1.327(5) . ?
N2 C13 1.438(5) . ?
N2 C3 1.482(5) . ?
N3 C22 1.335(5) . ?
N3 C25 1.428(5) . ?
N3 C23 1.483(5) . ?
N4 C22 1.330(5) . ?
N4 C34 1.432(5) . ?
N4 C24 1.483(5) . ?
C2 C3 1.512(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.380(6) . ?
C4 C9 1.404(6) . ?
C5 C6 1.390(6) . ?
C5 C10 1.504(6) . ?
C6 C7 1.386(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(6) . ?
C7 C11 1.497(6) . ?
C8 C9 1.369(6) . ?
C8 H8 0.9500 . ?
C9 C12 1.507(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.384(6) . ?
C13 C14 1.395(6) . ?
C14 C15 1.391(6) . ?
C14 C19 1.498(6) . ?
C15 C16 1.376(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.367(7) . ?
C16 C20 1.514(7) . ?
C17 C18 1.394(6) . ?
C17 H17 0.9500 . ?
C18 C21 1.511(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C24 1.520(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.381(6) . ?
C25 C26 1.399(6) . ?
C26 C27 1.385(6) . ?
C26 C31 1.503(6) . ?
C27 C28 1.385(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(6) . ?
C28 C32 1.505(6) . ?
C29 C30 1.387(6) . ?
C29 H29 0.9500 . ?
C30 C33 1.508(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C39 1.384(6) . ?
C34 C35 1.385(6) . ?
C35 C36 1.386(6) . ?
C35 C40 1.510(6) . ?
C36 C37 1.392(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.404(6) . ?
C37 C41 1.504(6) . ?
C38 C39 1.388(6) . ?
C38 H38 0.9500 . ?
C39 C42 1.509(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
Se2 Cu1 Se1 168.65(4) . . ?
Cl1 Cu2 Cl2 179.27(7) . . ?
C1 Se1 Cu1 103.06(14) . . ?
C22 Se2 Cu1 102.65(14) . . ?
C1 N1 C4 127.1(4) . . ?
C1 N1 C2 111.6(4) . . ?
C4 N1 C2 121.2(4) . . ?
C1 N2 C13 129.1(4) . . ?
C1 N2 C3 111.6(4) . . ?
C13 N2 C3 118.9(3) . . ?
C22 N3 C25 128.4(4) . . ?
C22 N3 C23 111.1(4) . . ?
C25 N3 C23 120.4(3) . . ?
C22 N4 C34 126.9(4) . . ?
C22 N4 C24 111.6(4) . . ?
C34 N4 C24 121.4(4) . . ?
N2 C1 N1 110.6(4) . . ?
N2 C1 Se1 128.1(3) . . ?
N1 C1 Se1 121.4(3) . . ?
N1 C2 C3 103.4(4) . . ?
N1 C2 H2A 111.1 . . ?
C3 C2 H2A 111.1 . . ?
N1 C2 H2B 111.1 . . ?
C3 C2 H2B 111.1 . . ?
H2A C2 H2B 109.0 . . ?
N2 C3 C2 102.9(4) . . ?
N2 C3 H3A 111.2 . . ?
C2 C3 H3A 111.2 . . ?
N2 C3 H3B 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
C5 C4 C9 122.2(4) . . ?
C5 C4 N1 118.8(4) . . ?
C9 C4 N1 118.9(4) . . ?
C4 C5 C6 117.0(4) . . ?
C4 C5 C10 121.5(4) . . ?
C6 C5 C10 121.5(4) . . ?
C7 C6 C5 122.9(4) . . ?
C7 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
C8 C7 C6 117.3(4) . . ?
C8 C7 C11 121.9(4) . . ?
C6 C7 C11 120.8(4) . . ?
C9 C8 C7 122.9(4) . . ?
C9 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
C8 C9 C4 117.7(4) . . ?
C8 C9 C12 121.8(4) . . ?
C4 C9 C12 120.5(4) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 121.8(5) . . ?
C18 C13 N2 118.9(4) . . ?
C14 C13 N2 118.7(4) . . ?
C15 C14 C13 117.1(5) . . ?
C15 C14 C19 121.5(5) . . ?
C13 C14 C19 121.4(5) . . ?
C16 C15 C14 122.6(5) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C17 C16 C15 118.5(5) . . ?
C17 C16 C20 121.4(6) . . ?
C15 C16 C20 120.1(5) . . ?
C16 C17 C18 121.9(5) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C13 C18 C17 118.1(5) . . ?
C13 C18 C21 121.6(5) . . ?
C17 C18 C21 120.3(5) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 N3 110.8(4) . . ?
N4 C22 Se2 121.5(3) . . ?
N3 C22 Se2 127.7(3) . . ?
N3 C23 C24 103.1(3) . . ?
N3 C23 H23A 111.1 . . ?
C24 C23 H23A 111.1 . . ?
N3 C23 H23B 111.1 . . ?
C24 C23 H23B 111.1 . . ?
H23A C23 H23B 109.1 . . ?
N4 C24 C23 102.7(4) . . ?
N4 C24 H24A 111.2 . . ?
C23 C24 H24A 111.2 . . ?
N4 C24 H24B 111.2 . . ?
C23 C24 H24B 111.2 . . ?
H24A C24 H24B 109.1 . . ?
C30 C25 C26 121.9(4) . . ?
C30 C25 N3 119.4(4) . . ?
C26 C25 N3 118.1(4) . . ?
C27 C26 C25 117.5(4) . . ?
C27 C26 C31 120.4(5) . . ?
C25 C26 C31 122.1(4) . . ?
C26 C27 C28 122.4(5) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C29 C28 C27 117.9(4) . . ?
C29 C28 C32 121.2(5) . . ?
C27 C28 C32 120.8(5) . . ?
C28 C29 C30 122.2(4) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 H29 118.9 . . ?
C25 C30 C29 118.1(4) . . ?
C25 C30 C33 120.9(4) . . ?
C29 C30 C33 121.0(4) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 121.8(4) . . ?
C39 C34 N4 119.0(4) . . ?
C35 C34 N4 119.1(4) . . ?
C34 C35 C36 117.9(5) . . ?
C34 C35 C40 121.9(4) . . ?
C36 C35 C40 120.2(5) . . ?
C35 C36 C37 121.7(5) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C36 C37 C38 119.3(4) . . ?
C36 C37 C41 120.6(5) . . ?
C38 C37 C41 120.1(5) . . ?
C39 C38 C37 119.2(4) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C34 C39 C38 120.0(4) . . ?
C34 C39 C42 121.0(4) . . ?
C38 C39 C42 119.0(4) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
C13 N2 C1 N1 -172.9(4) . . . . ?
C3 N2 C1 N1 -0.7(5) . . . . ?
C13 N2 C1 Se1 7.1(7) . . . . ?
C3 N2 C1 Se1 179.3(3) . . . . ?
C4 N1 C1 N2 176.3(4) . . . . ?
C2 N1 C1 N2 -0.1(5) . . . . ?
C4 N1 C1 Se1 -3.7(6) . . . . ?
C2 N1 C1 Se1 179.9(3) . . . . ?
Cu1 Se1 C1 N2 5.0(4) . . . . ?
Cu1 Se1 C1 N1 -175.0(3) . . . . ?
C1 N1 C2 C3 0.8(5) . . . . ?
C4 N1 C2 C3 -175.8(4) . . . . ?
C1 N2 C3 C2 1.2(5) . . . . ?
C13 N2 C3 C2 174.2(4) . . . . ?
N1 C2 C3 N2 -1.1(5) . . . . ?
C1 N1 C4 C5 96.3(5) . . . . ?
C2 N1 C4 C5 -87.7(5) . . . . ?
C1 N1 C4 C9 -87.0(6) . . . . ?
C2 N1 C4 C9 89.1(5) . . . . ?
C9 C4 C5 C6 -2.1(7) . . . . ?
N1 C4 C5 C6 174.5(4) . . . . ?
C9 C4 C5 C10 177.5(4) . . . . ?
N1 C4 C5 C10 -5.9(6) . . . . ?
C4 C5 C6 C7 1.4(7) . . . . ?
C10 C5 C6 C7 -178.2(4) . . . . ?
C5 C6 C7 C8 -0.1(7) . . . . ?
C5 C6 C7 C11 -177.9(4) . . . . ?
C6 C7 C8 C9 -0.5(7) . . . . ?
C11 C7 C8 C9 177.3(5) . . . . ?
C7 C8 C9 C4 -0.2(7) . . . . ?
C7 C8 C9 C12 -178.8(4) . . . . ?
C5 C4 C9 C8 1.6(7) . . . . ?
N1 C4 C9 C8 -175.0(4) . . . . ?
C5 C4 C9 C12 -179.9(4) . . . . ?
N1 C4 C9 C12 3.5(6) . . . . ?
C1 N2 C13 C18 86.6(6) . . . . ?
C3 N2 C13 C18 -85.1(5) . . . . ?
C1 N2 C13 C14 -101.8(6) . . . . ?
C3 N2 C13 C14 86.5(5) . . . . ?
C18 C13 C14 C15 1.8(7) . . . . ?
N2 C13 C14 C15 -169.4(4) . . . . ?
C18 C13 C14 C19 -178.1(4) . . . . ?
N2 C13 C14 C19 10.6(7) . . . . ?
C13 C14 C15 C16 -0.1(7) . . . . ?
C19 C14 C15 C16 179.9(5) . . . . ?
C14 C15 C16 C17 -2.2(8) . . . . ?
C14 C15 C16 C20 179.7(5) . . . . ?
C15 C16 C17 C18 2.8(8) . . . . ?
C20 C16 C17 C18 -179.2(5) . . . . ?
C14 C13 C18 C17 -1.3(7) . . . . ?
N2 C13 C18 C17 169.9(4) . . . . ?
C14 C13 C18 C21 177.2(4) . . . . ?
N2 C13 C18 C21 -11.5(7) . . . . ?
C16 C17 C18 C13 -1.1(8) . . . . ?
C16 C17 C18 C21 -179.6(5) . . . . ?
C34 N4 C22 N3 178.4(4) . . . . ?
C24 N4 C22 N3 2.7(5) . . . . ?
C34 N4 C22 Se2 1.0(6) . . . . ?
C24 N4 C22 Se2 -174.7(3) . . . . ?
C25 N3 C22 N4 179.6(4) . . . . ?
C23 N3 C22 N4 3.2(5) . . . . ?
C25 N3 C22 Se2 -3.1(7) . . . . ?
C23 N3 C22 Se2 -179.6(3) . . . . ?
Cu1 Se2 C22 N4 -176.8(3) . . . . ?
Cu1 Se2 C22 N3 6.3(4) . . . . ?
C22 N3 C23 C24 -7.4(5) . . . . ?
C25 N3 C23 C24 175.8(4) . . . . ?
C22 N4 C24 C23 -7.1(5) . . . . ?
C34 N4 C24 C23 176.9(4) . . . . ?
N3 C23 C24 N4 8.2(5) . . . . ?
C22 N3 C25 C30 93.3(6) . . . . ?
C23 N3 C25 C30 -90.5(5) . . . . ?
C22 N3 C25 C26 -95.0(6) . . . . ?
C23 N3 C25 C26 81.2(5) . . . . ?
C30 C25 C26 C27 1.3(7) . . . . ?
N3 C25 C26 C27 -170.2(4) . . . . ?
C30 C25 C26 C31 -178.6(4) . . . . ?
N3 C25 C26 C31 10.0(7) . . . . ?
C25 C26 C27 C28 0.3(7) . . . . ?
C31 C26 C27 C28 -179.8(4) . . . . ?
C26 C27 C28 C29 -1.8(7) . . . . ?
C26 C27 C28 C32 179.0(5) . . . . ?
C27 C28 C29 C30 1.9(7) . . . . ?
C32 C28 C29 C30 -179.0(5) . . . . ?
C26 C25 C30 C29 -1.2(7) . . . . ?
N3 C25 C30 C29 170.1(4) . . . . ?
C26 C25 C30 C33 178.5(4) . . . . ?
N3 C25 C30 C33 -10.1(6) . . . . ?
C28 C29 C30 C25 -0.4(7) . . . . ?
C28 C29 C30 C33 179.9(4) . . . . ?
C22 N4 C34 C39 92.4(6) . . . . ?
C24 N4 C34 C39 -92.3(5) . . . . ?
C22 N4 C34 C35 -90.3(6) . . . . ?
C24 N4 C34 C35 85.0(5) . . . . ?
C39 C34 C35 C36 1.1(7) . . . . ?
N4 C34 C35 C36 -176.1(4) . . . . ?
C39 C34 C35 C40 -179.3(4) . . . . ?
N4 C34 C35 C40 3.4(7) . . . . ?
C34 C35 C36 C37 0.2(7) . . . . ?
C40 C35 C36 C37 -179.3(4) . . . . ?
C35 C36 C37 C38 -1.5(7) . . . . ?
C35 C36 C37 C41 178.2(5) . . . . ?
C36 C37 C38 C39 1.3(7) . . . . ?
C41 C37 C38 C39 -178.3(4) . . . . ?
C35 C34 C39 C38 -1.3(7) . . . . ?
N4 C34 C39 C38 176.0(4) . . . . ?
C35 C34 C39 C42 178.1(4) . . . . ?
N4 C34 C39 C42 -4.7(6) . . . . ?
C37 C38 C39 C34 0.0(7) . . . . ?
C37 C38 C39 C42 -179.4(4) . . . . ?

_refine_diff_density_max         1.071
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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_fn020b
_database_code_depnum_ccdc_archive 'CCDC 1837520'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-05-30 downloaded from the CCDC.
;
_audit_creation_date             2018-02-06
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C42 H48 Ag2 Cl2 N4 Se2'
_chemical_formula_sum            'C42 H48 Ag2 Cl2 N4 Se2'
_chemical_formula_weight         1053.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H48 Ag2 Cl2 N4 Se2'
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'
Ag Ag -0.8971 1.1015 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6458(6)
_cell_length_b                   11.2385(12)
_cell_length_c                   11.6775(8)
_cell_angle_alpha                61.398(9)
_cell_angle_beta                 74.631(6)
_cell_angle_gamma                66.612(8)
_cell_volume                     1015.67(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4989
_cell_measurement_temperature    100.2(6)
_cell_measurement_theta_max      27.2200
_cell_measurement_theta_min      3.1740
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.621
_exptl_absorpt_coefficient_mu    2.923
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             524
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 13 11 0.0105
0 -14 -11 0.0216
-8 -13 1 0.0659
9 10 -4 0.0569
1 -7 10 0.0425
9 -2 -9 0.0547
0 6 -10 0.0551
5 6 16 0.0591
-5 0 -14 0.0543
-11 0 -9 0.0464
-12 0 0 0.0557

_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.043
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.0000 13.0002 11.0000 -0.3647 0.7374 0.6275
0.0000 -14.0002 -11.0000 0.3138 -0.8194 -0.5068
-8.0000 -13.0000 1.0000 0.3513 -0.7673 0.5836
9.0000 10.0000 -4.0000 -0.2583 0.6007 -0.7838
1.0000 -6.9999 10.0000 0.8887 -0.2255 0.5088
9.0000 -2.0002 -9.0000 0.2044 -0.0536 -0.9840
0.0000 5.9999 -10.0000 -0.7781 0.1915 -0.5611
5.0000 6.0002 16.0000 0.6282 0.5536 0.5260
-5.0000 -0.0002 -14.0000 -0.8814 -0.2319 -0.4523
-11.0000 -0.0001 -9.0000 -0.9857 -0.2737 0.1579
-12.0000 0.0000 0.0000 -0.6459 -0.1921 0.6916

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1106
_diffrn_reflns_av_unetI/netI     0.1458
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22703
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.683
_diffrn_reflns_theta_min         2.621
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.2(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  38.00   1.00    5.00    --   10.33 -53.00 121.00  100
  2  ω    -17.00  82.00   1.00    5.00    --   10.33  53.00 -94.00   99
  3  ω    -14.00  85.00   1.00    5.00    --   10.33  38.00-120.00   99
  4  ω    -20.00  51.00   1.00    5.00    --   10.33 -99.00  30.00   71
  5  ω    -20.00  30.00   1.00    5.00    --  -11.19 -99.00-120.00   50
  6  ω    -85.00  13.00   1.00    5.00    --  -11.19 -38.00  60.00   98
  7  ω    -68.00 -24.00   1.00    5.00    --  -11.19 126.00  -4.38   44
  8  ω    -78.00 -33.00   1.00    5.00    --  -11.19 142.00-175.33   45
  9  ω    -20.00  30.00   1.00    5.00    --  -11.19 -99.00 -60.00   50
 10  ω    -20.00  20.00   1.00    5.00    --  -11.19 -99.00   0.00   40
 11  ω    -39.00  62.00   1.00    5.00    --  -11.19  57.00-150.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0538266000
_diffrn_orient_matrix_UB_12      -0.0567815000
_diffrn_orient_matrix_UB_13      0.0437370000
_diffrn_orient_matrix_UB_21      0.0160090000
_diffrn_orient_matrix_UB_22      0.0500035000
_diffrn_orient_matrix_UB_23      0.0108468000
_diffrn_orient_matrix_UB_31      -0.0576313000
_diffrn_orient_matrix_UB_32      -0.0053557000
_diffrn_orient_matrix_UB_33      0.0528922000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3065
_reflns_number_total             5144
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         5144
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1459
_refine_ls_R_factor_gt           0.0685
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+3.6082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0943
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C15(H15), C17(H17)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ag1 Ag 0.66800(5) 0.42106(5) 0.42771(5) 0.02472(15) Uani 1 1 d . . . . .
Se1 Se 0.45179(6) 0.67359(6) 0.32117(5) 0.01717(16) Uani 1 1 d . . . . .
Cl1 Cl 0.92778(16) 0.34510(16) 0.33448(14) 0.0231(4) Uani 1 1 d . . . . .
N1 N 0.3042(5) 0.5213(5) 0.2724(4) 0.0155(11) Uani 1 1 d . . . . .
N2 N 0.2182(5) 0.7521(5) 0.1674(4) 0.0162(11) Uani 1 1 d . . . . .
C1 C 0.3216(6) 0.6435(6) 0.2513(5) 0.0166(13) Uani 1 1 d . . . . .
C2 C 0.1350(7) 0.6965(6) 0.1386(6) 0.0226(15) Uani 1 1 d . . . . .
H2 H 0.0552 0.7495 0.0828 0.027 Uiso 1 1 calc R . . . .
C3 C 0.1869(6) 0.5542(7) 0.2035(5) 0.0213(14) Uani 1 1 d . . . . .
H3 H 0.1503 0.4877 0.2027 0.026 Uiso 1 1 calc R . . . .
C4 C 0.3948(6) 0.3786(6) 0.3545(5) 0.0166(13) Uani 1 1 d . . . . .
C5 C 0.3333(6) 0.3073(6) 0.4803(5) 0.0169(13) Uani 1 1 d . . . . .
C6 C 0.4254(6) 0.1728(6) 0.5587(5) 0.0154(13) Uani 1 1 d . . . . .
H6 H 0.3861 0.1215 0.6447 0.019 Uiso 1 1 calc R . . . .
C7 C 0.5730(6) 0.1119(6) 0.5143(5) 0.0151(13) Uani 1 1 d . . . . .
C8 C 0.6274(6) 0.1859(6) 0.3872(5) 0.0158(13) Uani 1 1 d . . . . .
H8 H 0.7272 0.1440 0.3557 0.019 Uiso 1 1 calc R . . . .
C9 C 0.5400(6) 0.3204(6) 0.3041(5) 0.0143(13) Uani 1 1 d . . . . .
C10 C 0.6022(7) 0.3979(6) 0.1649(5) 0.0237(15) Uani 1 1 d . . . . .
H10A H 0.7083 0.3432 0.1508 0.036 Uiso 1 1 calc GR . . . .
H10B H 0.5961 0.4931 0.1508 0.036 Uiso 1 1 calc GR . . . .
H10C H 0.5424 0.4076 0.1031 0.036 Uiso 1 1 calc GR . . . .
C11 C 0.1750(6) 0.3739(6) 0.5290(6) 0.0204(14) Uani 1 1 d . . . . .
H11A H 0.1019 0.3686 0.4886 0.031 Uiso 1 1 calc GR . . . .
H11B H 0.1591 0.4742 0.5057 0.031 Uiso 1 1 calc GR . . . .
H11C H 0.1607 0.3223 0.6244 0.031 Uiso 1 1 calc GR . . . .
C12 C 0.6712(6) -0.0301(6) 0.6060(5) 0.0215(14) Uani 1 1 d . . . . .
H12A H 0.6984 -0.0174 0.6736 0.032 Uiso 1 1 calc GR . . . .
H12B H 0.7636 -0.0660 0.5562 0.032 Uiso 1 1 calc GR . . . .
H12C H 0.6151 -0.0990 0.6474 0.032 Uiso 1 1 calc GR . . . .
C13 C 0.1995(6) 0.9024(6) 0.1195(5) 0.0169(13) Uani 1 1 d . . . . .
C14 C 0.2888(6) 0.9638(7) 0.0065(5) 0.0211(14) Uani 1 1 d . . . . .
C15 C 0.2772(6) 1.1048(6) -0.0319(5) 0.0197(14) Uani 1 1 d . . . . .
H15 H 0.3370 1.1491 -0.1079 0.024 Uiso 1 1 calc R . . . .
C16 C 0.1811(6) 1.1824(6) 0.0373(5) 0.0194(14) Uani 1 1 d . . . . .
C17 C 0.0925(6) 1.1174(6) 0.1489(5) 0.0193(14) Uani 1 1 d . . . . .
H17 H 0.0255 1.1705 0.1964 0.023 Uiso 1 1 calc R . . . .
C18 C 0.1011(6) 0.9762(6) 0.1914(5) 0.0197(14) Uani 1 1 d . . . . .
C19 C 0.0088(7) 0.9060(7) 0.3147(6) 0.0301(17) Uani 1 1 d . . . . .
H19A H -0.0737 0.8938 0.2916 0.045 Uiso 1 1 calc GR . . . .
H19B H -0.0338 0.9662 0.3626 0.045 Uiso 1 1 calc GR . . . .
H19C H 0.0741 0.8122 0.3700 0.045 Uiso 1 1 calc GR . . . .
C20 C 0.3955(7) 0.8804(7) -0.0677(6) 0.0264(16) Uani 1 1 d . . . . .
H20A H 0.3384 0.8736 -0.1212 0.040 Uiso 1 1 calc GR . . . .
H20B H 0.4484 0.7842 -0.0059 0.040 Uiso 1 1 calc GR . . . .
H20C H 0.4697 0.9287 -0.1246 0.040 Uiso 1 1 calc GR . . . .
C21 C 0.1724(7) 1.3348(7) -0.0035(6) 0.0306(16) Uani 1 1 d . . . . .
H21A H 0.2675 1.3353 0.0113 0.046 Uiso 1 1 calc GR . . . .
H21B H 0.0879 1.3767 0.0483 0.046 Uiso 1 1 calc GR . . . .
H21C H 0.1563 1.3910 -0.0967 0.046 Uiso 1 1 calc GR . . . .


_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
Ag1 Se1 2.6921(9) . ?
Ag1 Se1 2.6943(8) 2_666 ?
Ag1 Cl1 2.4369(15) . ?
Se1 Ag1 2.6942(8) 2_666 ?
Se1 C1 1.872(6) . ?
N1 C1 1.346(7) . ?
N1 C3 1.388(7) . ?
N1 C4 1.454(7) . ?
N2 C1 1.360(7) . ?
N2 C2 1.374(7) . ?
N2 C13 1.451(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.337(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(7) . ?
C4 C9 1.393(7) . ?
C5 C6 1.397(8) . ?
C5 C11 1.502(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(7) . ?
C7 C8 1.386(7) . ?
C7 C12 1.514(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.398(7) . ?
C9 C10 1.518(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.399(7) . ?
C13 C18 1.384(8) . ?
C14 C15 1.389(8) . ?
C14 C20 1.492(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(8) . ?
C16 C17 1.398(7) . ?
C16 C21 1.514(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(8) . ?
C18 C19 1.509(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 Ag1 Se1 100.33(2) . 2_666 ?
Cl1 Ag1 Se1 129.88(4) . 2_666 ?
Cl1 Ag1 Se1 127.13(4) . . ?
Ag1 Se1 Ag1 79.67(2) . 2_666 ?
C1 Se1 Ag1 107.30(18) . . ?
C1 Se1 Ag1 97.77(16) . 2_666 ?
C1 N1 C3 109.0(5) . . ?
C1 N1 C4 124.8(5) . . ?
C3 N1 C4 126.1(5) . . ?
C1 N2 C2 109.3(5) . . ?
C1 N2 C13 124.2(5) . . ?
C2 N2 C13 126.5(5) . . ?
N1 C1 Se1 130.4(4) . . ?
N1 C1 N2 106.6(5) . . ?
N2 C1 Se1 123.0(4) . . ?
N2 C2 H2 126.3 . . ?
C3 C2 N2 107.5(5) . . ?
C3 C2 H2 126.3 . . ?
N1 C3 H3 126.2 . . ?
C2 C3 N1 107.6(5) . . ?
C2 C3 H3 126.2 . . ?
C5 C4 N1 118.6(5) . . ?
C9 C4 N1 118.3(5) . . ?
C9 C4 C5 123.1(5) . . ?
C4 C5 C6 117.2(5) . . ?
C4 C5 C11 120.9(5) . . ?
C6 C5 C11 121.9(5) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 121.9(5) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C12 119.8(5) . . ?
C8 C7 C6 118.5(5) . . ?
C8 C7 C12 121.7(5) . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 122.0(5) . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C8 117.2(5) . . ?
C4 C9 C10 122.1(5) . . ?
C8 C9 C10 120.8(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N2 118.3(5) . . ?
C18 C13 N2 118.7(5) . . ?
C18 C13 C14 122.9(6) . . ?
C13 C14 C20 121.5(6) . . ?
C15 C14 C13 117.2(5) . . ?
C15 C14 C20 121.3(5) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.9(5) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C17 119.1(6) . . ?
C15 C16 C21 121.4(5) . . ?
C17 C16 C21 119.5(6) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(6) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 117.9(5) . . ?
C13 C18 C19 121.7(6) . . ?
C17 C18 C19 120.4(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.135
_oxdiff_exptl_absorpt_empirical_full_min 0.880
####################################################################### 
# 
# 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_fn090
_database_code_depnum_ccdc_archive 'CCDC 1837524'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-05-30 downloaded from the CCDC.
;
_audit_creation_date             2018-04-10
_audit_creation_method           
;
Olex2 1.2
(compiled Apr  3 2018 11:26:26 for OlexSys, GUI svn.r5486)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C54 H96 Ag Cl N4 Se2'
_chemical_formula_sum            'C54 H96 Ag Cl N4 Se2'
_chemical_formula_weight         1102.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C54 H96 Ag Cl N4 Se2'
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'
Ag Ag -0.8971 1.1015 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5173(3)
_cell_length_b                   13.8453(2)
_cell_length_c                   16.5647(3)
_cell_angle_alpha                92.768(2)
_cell_angle_beta                 99.075(2)
_cell_angle_gamma                102.185(2)
_cell_volume                     2761.04(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19138
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      28.9580
_cell_measurement_theta_min      2.9700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.769
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.994
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             1160
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 19 3 0.0528
-1 -18 -3 0.0475
-18 3 1 0.1042
17 0 0 0.1466
0 0 -23 0.0772
-1 1 23 0.0010
-11 16 9 0.0959
10 -14 12 0.0852
-4 5 -22 0.0791
3 -4 22 0.0116

_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.082
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0006 18.9989 3.0011 0.2961 0.6334 0.7409
-0.9994 -17.9990 -3.0009 -0.3101 -0.6444 -0.6735
-18.0018 3.0003 1.0012 -0.3439 -0.7296 0.6401
17.0012 -0.0005 -0.0010 0.3900 0.7788 -0.4922
0.0220 0.0033 -22.9964 -0.9736 0.2148 -0.0844
-1.0220 0.9967 22.9965 0.9595 -0.2258 0.1518
-11.0074 15.9985 9.0006 0.2710 -0.0310 0.9662
9.9875 -14.0015 11.9964 0.6128 -0.1413 -0.7833
-3.9786 5.0031 -21.9959 -0.9785 0.1963 0.2271
2.9787 -4.0031 21.9960 0.9645 -0.2073 -0.1598

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61661
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.672
_diffrn_reflns_theta_min         2.499
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  38.00   1.00   25.00    --   10.25 -57.00 -60.00  100
  2  ω    -18.00  83.00   1.00   25.00    --   10.25  57.00  90.00  101
  3  ω    -83.00  17.00   1.00   25.00    --  -10.95 -57.00-150.00  100
  4  ω    -83.00  18.00   1.00   25.00    --  -10.95 -59.00 122.40  101
  5  ω    -20.00  51.00   1.00   25.00    --   10.25 -99.00-150.00   71
  6  ω      1.00  66.00   1.00   25.00    --   10.25-124.00 127.00   65
  7  ω    -14.00  85.00   1.00   25.00    --   10.25  38.00   0.00   99
  8  ω    -83.00 -36.00   1.00   25.00    --  -10.95 149.00-110.04   47
  9  ω    -49.00   8.00   1.00   25.00    --  -10.95  91.00-172.70   57
 10  ω    -80.00 -34.00   1.00   25.00    --  -10.95 145.00  33.60   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0229422000
_diffrn_orient_matrix_UB_12      0.0088935000
_diffrn_orient_matrix_UB_13      0.0423583000
_diffrn_orient_matrix_UB_21      0.0458114000
_diffrn_orient_matrix_UB_22      0.0348069000
_diffrn_orient_matrix_UB_23      -0.0092917000
_diffrn_orient_matrix_UB_31      -0.0289505000
_diffrn_orient_matrix_UB_32      0.0384199000
_diffrn_orient_matrix_UB_33      0.0036490000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10517
_reflns_number_total             14091
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.362
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         14091
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0495
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0432P)²+5.1368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1188
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
3.a Ternary CH refined with riding coordinates:
 C4(H4), C16(H16), C31(H31), C43(H43)
3.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,
 H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B),
  C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C26(H26A,H26B), C27(H27A,H27B), C32(H32A,H32B), C33(H33A,H33B),
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
  C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C44(H44A,
 H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B),
 C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B),
  C54(H54A,H54B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ag1 Ag 0.29819(2) 0.56781(2) 0.22819(2) 0.02111(8) Uani 1 1 d . . . . .
Se1 Se 0.13850(3) 0.50592(3) 0.30579(2) 0.01859(9) Uani 1 1 d . . . . .
Se2 Se 0.50055(3) 0.66110(2) 0.28267(2) 0.01828(9) Uani 1 1 d . . . . .
Cl1 Cl 0.26967(7) 0.52099(7) 0.07642(5) 0.02379(19) Uani 1 1 d . . . . .
N1 N -0.0358(2) 0.4799(2) 0.16328(17) 0.0163(6) Uani 1 1 d . . . . .
N2 N -0.0074(2) 0.6239(2) 0.23093(17) 0.0170(6) Uani 1 1 d . . . . .
N3 N 0.5672(2) 0.6505(2) 0.12323(17) 0.0162(6) Uani 1 1 d . . . . .
N4 N 0.5819(2) 0.5205(2) 0.18790(18) 0.0199(6) Uani 1 1 d . . . . .
C1 C 0.0268(3) 0.5372(2) 0.2292(2) 0.0168(7) Uani 1 1 d . . . . .
C2 C -0.1092(3) 0.5310(2) 0.1225(2) 0.0174(7) Uani 1 1 d . . . . .
H2 H -0.1618 0.5079 0.0739 0.021 Uiso 1 1 calc R . . . .
C3 C -0.0912(3) 0.6200(3) 0.1652(2) 0.0195(7) Uani 1 1 d . . . . .
H3 H -0.1296 0.6711 0.1523 0.023 Uiso 1 1 calc R . . . .
C4 C 0.0482(3) 0.7140(2) 0.2857(2) 0.0188(7) Uani 1 1 d . . . . .
H4 H 0.1022 0.6946 0.3297 0.023 Uiso 1 1 calc R . . . .
C5 C -0.0365(3) 0.7542(3) 0.3275(2) 0.0263(8) Uani 1 1 d . . . . .
H5A H -0.0120 0.8272 0.3369 0.032 Uiso 1 1 calc R . . . .
H5B H -0.1088 0.7389 0.2899 0.032 Uiso 1 1 calc R . . . .
C6 C -0.0527(3) 0.7116(3) 0.4093(2) 0.0319(9) Uani 1 1 d . . . . .
H6A H -0.0695 0.6383 0.4010 0.038 Uiso 1 1 calc R . . . .
H6B H -0.1177 0.7311 0.4270 0.038 Uiso 1 1 calc R . . . .
C7 C 0.0480(4) 0.7460(3) 0.4778(2) 0.0343(10) Uani 1 1 d . . . . .
H7A H 0.0354 0.7074 0.5255 0.041 Uiso 1 1 calc R . . . .
H7B H 0.1139 0.7306 0.4583 0.041 Uiso 1 1 calc R . . . .
C8 C 0.0735(4) 0.8558(3) 0.5061(3) 0.0358(10) Uani 1 1 d . . . . .
H8A H 0.0123 0.8695 0.5328 0.043 Uiso 1 1 calc R . . . .
H8B H 0.0759 0.8944 0.4574 0.043 Uiso 1 1 calc R . . . .
C9 C 0.1831(4) 0.8920(4) 0.5661(3) 0.0429(11) Uani 1 1 d . . . . .
H9A H 0.1875 0.9610 0.5875 0.051 Uiso 1 1 calc R . . . .
H9B H 0.1825 0.8506 0.6132 0.051 Uiso 1 1 calc R . . . .
C10 C 0.2866(4) 0.8893(3) 0.5296(3) 0.0383(10) Uani 1 1 d . . . . .
H10A H 0.2779 0.8224 0.5019 0.046 Uiso 1 1 calc R . . . .
H10B H 0.3509 0.8997 0.5748 0.046 Uiso 1 1 calc R . . . .
C11 C 0.3122(4) 0.9664(3) 0.4678(3) 0.0351(10) Uani 1 1 d . . . . .
H11A H 0.2421 0.9830 0.4425 0.042 Uiso 1 1 calc R . . . .
H11B H 0.3608 1.0276 0.4977 0.042 Uiso 1 1 calc R . . . .
C12 C 0.3687(3) 0.9319(3) 0.3999(2) 0.0307(9) Uani 1 1 d . . . . .
H12A H 0.4362 0.9109 0.4256 0.037 Uiso 1 1 calc R . . . .
H12B H 0.3926 0.9890 0.3682 0.037 Uiso 1 1 calc R . . . .
C13 C 0.2960(3) 0.8462(3) 0.3402(2) 0.0252(8) Uani 1 1 d . . . . .
H13A H 0.3417 0.8243 0.3024 0.030 Uiso 1 1 calc R . . . .
H13B H 0.2700 0.7896 0.3718 0.030 Uiso 1 1 calc R . . . .
C14 C 0.1958(3) 0.8739(3) 0.2901(2) 0.0225(8) Uani 1 1 d . . . . .
H14A H 0.2225 0.9258 0.2544 0.027 Uiso 1 1 calc R . . . .
H14B H 0.1553 0.9031 0.3282 0.027 Uiso 1 1 calc R . . . .
C15 C 0.1146(3) 0.7884(3) 0.2366(2) 0.0224(8) Uani 1 1 d . . . . .
H15A H 0.1565 0.7531 0.2038 0.027 Uiso 1 1 calc R . . . .
H15B H 0.0623 0.8158 0.1978 0.027 Uiso 1 1 calc R . . . .
C16 C -0.0303(3) 0.3776(2) 0.1370(2) 0.0161(7) Uani 1 1 d . . . . .
H16 H 0.0404 0.3643 0.1668 0.019 Uiso 1 1 calc R . . . .
C17 C -0.0273(3) 0.3696(2) 0.0449(2) 0.0184(7) Uani 1 1 d . . . . .
H17A H 0.0308 0.4248 0.0327 0.022 Uiso 1 1 calc R . . . .
H17B H -0.0995 0.3770 0.0145 0.022 Uiso 1 1 calc R . . . .
C18 C -0.0040(3) 0.2707(3) 0.0144(2) 0.0200(7) Uani 1 1 d . . . . .
H18A H -0.0568 0.2157 0.0327 0.024 Uiso 1 1 calc R . . . .
H18B H -0.0182 0.2647 -0.0463 0.024 Uiso 1 1 calc R . . . .
C19 C 0.1142(3) 0.2588(3) 0.0444(2) 0.0212(7) Uani 1 1 d . . . . .
H19A H 0.1655 0.3014 0.0141 0.025 Uiso 1 1 calc R . . . .
H19B H 0.1358 0.2823 0.1033 0.025 Uiso 1 1 calc R . . . .
C20 C 0.1277(3) 0.1521(3) 0.0331(2) 0.0232(8) Uani 1 1 d . . . . .
H20A H 0.2078 0.1521 0.0440 0.028 Uiso 1 1 calc R . . . .
H20B H 0.0987 0.1264 -0.0248 0.028 Uiso 1 1 calc R . . . .
C21 C 0.0682(3) 0.0813(3) 0.0890(2) 0.0227(8) Uani 1 1 d . . . . .
H21A H -0.0105 0.0861 0.0822 0.027 Uiso 1 1 calc R . . . .
H21B H 0.0699 0.0124 0.0714 0.027 Uiso 1 1 calc R . . . .
C22 C 0.1203(3) 0.1037(3) 0.1798(2) 0.0236(8) Uani 1 1 d . . . . .
H22A H 0.1868 0.0751 0.1899 0.028 Uiso 1 1 calc R . . . .
H22B H 0.1451 0.1765 0.1917 0.028 Uiso 1 1 calc R . . . .
C23 C 0.0434(3) 0.0639(3) 0.2388(2) 0.0242(8) Uani 1 1 d . . . . .
H23A H 0.0871 0.0716 0.2950 0.029 Uiso 1 1 calc R . . . .
H23B H 0.0131 -0.0079 0.2239 0.029 Uiso 1 1 calc R . . . .
C24 C -0.0534(3) 0.1158(3) 0.2393(2) 0.0223(8) Uani 1 1 d . . . . .
H24A H -0.0933 0.1129 0.1823 0.027 Uiso 1 1 calc R . . . .
H24B H -0.1060 0.0788 0.2717 0.027 Uiso 1 1 calc R . . . .
C25 C -0.0191(3) 0.2243(3) 0.2745(2) 0.0227(8) Uani 1 1 d . . . . .
H25A H 0.0483 0.2568 0.2536 0.027 Uiso 1 1 calc R . . . .
H25B H 0.0003 0.2264 0.3349 0.027 Uiso 1 1 calc R . . . .
C26 C -0.1092(3) 0.2833(3) 0.2528(2) 0.0206(7) Uani 1 1 d . . . . .
H26A H -0.0881 0.3471 0.2872 0.025 Uiso 1 1 calc R . . . .
H26B H -0.1799 0.2457 0.2661 0.025 Uiso 1 1 calc R . . . .
C27 C -0.1273(3) 0.3043(3) 0.1619(2) 0.0199(7) Uani 1 1 d . . . . .
H27A H -0.1403 0.2409 0.1277 0.024 Uiso 1 1 calc R . . . .
H27B H -0.1951 0.3309 0.1500 0.024 Uiso 1 1 calc R . . . .
C28 C 0.5519(3) 0.6089(2) 0.1936(2) 0.0163(7) Uani 1 1 d . . . . .
C29 C 0.6052(3) 0.5879(2) 0.0724(2) 0.0177(7) Uani 1 1 d . . . . .
H29 H 0.6217 0.5996 0.0193 0.021 Uiso 1 1 calc R . . . .
C30 C 0.6141(3) 0.5072(3) 0.1128(2) 0.0212(7) Uani 1 1 d . . . . .
H30 H 0.6383 0.4512 0.0933 0.025 Uiso 1 1 calc R . . . .
C31 C 0.5885(4) 0.4526(3) 0.2544(3) 0.0362(10) Uani 1 1 d . U . . .
H31 H 0.5430 0.4710 0.2947 0.043 Uiso 1 1 calc R . . . .
C32 C 0.7181(4) 0.4722(3) 0.3031(3) 0.0410(11) Uani 1 1 d . U . . .
H32A H 0.7635 0.4485 0.2660 0.049 Uiso 1 1 calc R . . . .
H32B H 0.7470 0.5445 0.3157 0.049 Uiso 1 1 calc R . . . .
C33 C 0.7321(4) 0.4235(4) 0.3801(3) 0.0505(13) Uani 1 1 d . U . . .
H33A H 0.6948 0.3524 0.3695 0.061 Uiso 1 1 calc R . . . .
H33B H 0.8121 0.4278 0.3994 0.061 Uiso 1 1 calc R . . . .
C34 C 0.6860(4) 0.4692(4) 0.4440(3) 0.0552(14) Uani 1 1 d . U . . .
H34A H 0.6207 0.4930 0.4179 0.066 Uiso 1 1 calc R . . . .
H34B H 0.7421 0.5278 0.4716 0.066 Uiso 1 1 calc R . . . .
C35 C 0.6481(4) 0.3937(3) 0.5144(3) 0.0461(12) Uani 1 1 d . U . . .
H35A H 0.7114 0.3649 0.5369 0.055 Uiso 1 1 calc R . . . .
H35B H 0.6302 0.4328 0.5601 0.055 Uiso 1 1 calc R . . . .
C36 C 0.5513(5) 0.3122(4) 0.4826(3) 0.0546(13) Uani 1 1 d . U . . .
H36A H 0.5620 0.2817 0.4301 0.066 Uiso 1 1 calc R . . . .
H36B H 0.5457 0.2607 0.5221 0.066 Uiso 1 1 calc R . . . .
C37 C 0.4491(5) 0.3473(4) 0.4698(3) 0.0550(14) Uani 1 1 d . U . . .
H37A H 0.4615 0.4099 0.4427 0.066 Uiso 1 1 calc R . . . .
H37B H 0.4286 0.3618 0.5237 0.066 Uiso 1 1 calc R . . . .
C38 C 0.3448(4) 0.2659(4) 0.4130(3) 0.0473(12) Uani 1 1 d . U . . .
H38A H 0.3334 0.2033 0.4401 0.057 Uiso 1 1 calc R . . . .
H38B H 0.2764 0.2915 0.4110 0.057 Uiso 1 1 calc R . . . .
C39 C 0.3599(4) 0.2442(4) 0.3301(3) 0.0499(13) Uani 1 1 d . U . . .
H39A H 0.3023 0.1855 0.3049 0.060 Uiso 1 1 calc R . . . .
H39B H 0.4331 0.2271 0.3315 0.060 Uiso 1 1 calc R . . . .
C40 C 0.3539(4) 0.3272(3) 0.2783(3) 0.0456(12) Uani 1 1 d . U . . .
H40A H 0.3847 0.3901 0.3131 0.055 Uiso 1 1 calc R . . . .
H40B H 0.2749 0.3252 0.2573 0.055 Uiso 1 1 calc R . . . .
C41 C 0.4193(4) 0.3285(4) 0.2002(3) 0.0436(12) Uani 1 1 d . U . . .
H41A H 0.3929 0.2639 0.1670 0.052 Uiso 1 1 calc R . . . .
H41B H 0.4010 0.3806 0.1651 0.052 Uiso 1 1 calc R . . . .
C42 C 0.5421(4) 0.3472(3) 0.2255(3) 0.0429(11) Uani 1 1 d . U . . .
H42A H 0.5602 0.3050 0.2700 0.051 Uiso 1 1 calc R . . . .
H42B H 0.5760 0.3293 0.1784 0.051 Uiso 1 1 calc R . . . .
C43 C 0.5426(3) 0.7469(2) 0.1011(2) 0.0166(7) Uani 1 1 d . . . . .
H43 H 0.5077 0.7727 0.1454 0.020 Uiso 1 1 calc R . . . .
C44 C 0.4587(3) 0.7310(3) 0.0209(2) 0.0208(7) Uani 1 1 d . . . . .
H44A H 0.4973 0.7224 -0.0258 0.025 Uiso 1 1 calc R . . . .
H44B H 0.4017 0.6696 0.0215 0.025 Uiso 1 1 calc R . . . .
C45 C 0.4020(3) 0.8177(3) 0.0085(2) 0.0240(8) Uani 1 1 d . . . . .
H45A H 0.3621 0.8111 -0.0487 0.029 Uiso 1 1 calc R . . . .
H45B H 0.4597 0.8801 0.0161 0.029 Uiso 1 1 calc R . . . .
C46 C 0.3201(3) 0.8255(3) 0.0666(2) 0.0226(8) Uani 1 1 d . . . . .
H46A H 0.3545 0.8160 0.1228 0.027 Uiso 1 1 calc R . . . .
H46B H 0.2533 0.7713 0.0501 0.027 Uiso 1 1 calc R . . . .
C47 C 0.2842(3) 0.9248(3) 0.0679(2) 0.0261(8) Uani 1 1 d . . . . .
H47A H 0.2264 0.9216 0.1028 0.031 Uiso 1 1 calc R . . . .
H47B H 0.2504 0.9345 0.0116 0.031 Uiso 1 1 calc R . . . .
C48 C 0.3789(3) 1.0152(3) 0.0999(2) 0.0242(8) Uani 1 1 d . . . . .
H48A H 0.4383 1.0164 0.0667 0.029 Uiso 1 1 calc R . . . .
H48B H 0.3505 1.0761 0.0915 0.029 Uiso 1 1 calc R . . . .
C49 C 0.4295(3) 1.0172(3) 0.1905(2) 0.0245(8) Uani 1 1 d . . . . .
H49A H 0.4272 0.9483 0.2049 0.029 Uiso 1 1 calc R . . . .
H49B H 0.3837 1.0461 0.2245 0.029 Uiso 1 1 calc R . . . .
C50 C 0.5500(3) 1.0773(3) 0.2115(2) 0.0263(8) Uani 1 1 d . . . . .
H50A H 0.5545 1.1424 0.1883 0.032 Uiso 1 1 calc R . . . .
H50B H 0.5711 1.0898 0.2719 0.032 Uiso 1 1 calc R . . . .
C51 C 0.6328(3) 1.0254(3) 0.1789(2) 0.0252(8) Uani 1 1 d . . . . .
H51A H 0.7043 1.0738 0.1827 0.030 Uiso 1 1 calc R . . . .
H51B H 0.6050 1.0034 0.1202 0.030 Uiso 1 1 calc R . . . .
C52 C 0.6531(3) 0.9356(3) 0.2248(2) 0.0255(8) Uani 1 1 d . . . . .
H52A H 0.6969 0.9595 0.2799 0.031 Uiso 1 1 calc R . . . .
H52B H 0.5807 0.8951 0.2324 0.031 Uiso 1 1 calc R . . . .
C53 C 0.7141(3) 0.8695(3) 0.1812(2) 0.0265(8) Uani 1 1 d . . . . .
H53A H 0.7864 0.9101 0.1735 0.032 Uiso 1 1 calc R . . . .
H53B H 0.7293 0.8170 0.2170 0.032 Uiso 1 1 calc R . . . .
C54 C 0.6508(3) 0.8206(3) 0.0979(2) 0.0235(8) Uani 1 1 d . . . . .
H54A H 0.6341 0.8731 0.0626 0.028 Uiso 1 1 calc R . . . .
H54B H 0.6995 0.7857 0.0717 0.028 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
Ag1 Se1 2.5644(4) . ?
Ag1 Se2 2.5853(4) . ?
Ag1 Cl1 2.5159(9) . ?
Se1 C1 1.871(3) . ?
Se2 C28 1.872(3) . ?
N1 C1 1.348(4) . ?
N1 C2 1.388(4) . ?
N1 C16 1.479(4) . ?
N2 C1 1.357(4) . ?
N2 C3 1.378(4) . ?
N2 C4 1.480(4) . ?
N3 C28 1.347(4) . ?
N3 C29 1.384(4) . ?
N3 C43 1.481(4) . ?
N4 C28 1.357(4) . ?
N4 C30 1.383(4) . ?
N4 C31 1.486(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.348(5) . ?
C3 H3 0.9500 . ?
C4 H4 1.0000 . ?
C4 C5 1.535(5) . ?
C4 C15 1.532(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.530(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.532(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.521(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.534(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.520(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.534(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.528(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.537(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.522(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.525(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16 1.0000 . ?
C16 C17 1.532(5) . ?
C16 C27 1.534(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.538(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.531(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.529(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.538(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.531(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.521(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.536(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.531(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.536(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.538(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C29 H29 0.9500 . ?
C29 C30 1.345(5) . ?
C30 H30 0.9500 . ?
C31 H31 1.0000 . ?
C31 C32 1.654(7) . ?
C31 C42 1.478(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.474(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.463(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.662(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.477(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.451(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.658(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.441(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.474(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.635(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.492(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43 1.0000 . ?
C43 C44 1.534(5) . ?
C43 C54 1.523(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.524(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.529(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.534(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.537(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.531(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.538(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.529(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.534(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.532(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.527(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 Ag1 Se2 130.196(15) . . ?
Cl1 Ag1 Se1 118.56(2) . . ?
Cl1 Ag1 Se2 110.96(2) . . ?
C1 Se1 Ag1 96.30(10) . . ?
C28 Se2 Ag1 92.31(10) . . ?
C1 N1 C2 109.6(3) . . ?
C1 N1 C16 126.5(3) . . ?
C2 N1 C16 123.8(3) . . ?
C1 N2 C3 109.0(3) . . ?
C1 N2 C4 125.5(3) . . ?
C3 N2 C4 124.8(3) . . ?
C28 N3 C29 110.0(3) . . ?
C28 N3 C43 125.6(3) . . ?
C29 N3 C43 124.4(3) . . ?
C28 N4 C30 109.2(3) . . ?
C28 N4 C31 125.5(3) . . ?
C30 N4 C31 125.1(3) . . ?
N1 C1 Se1 127.9(2) . . ?
N1 C1 N2 106.8(3) . . ?
N2 C1 Se1 125.3(2) . . ?
N1 C2 H2 126.7 . . ?
C3 C2 N1 106.6(3) . . ?
C3 C2 H2 126.7 . . ?
N2 C3 H3 126.0 . . ?
C2 C3 N2 108.0(3) . . ?
C2 C3 H3 126.0 . . ?
N2 C4 H4 107.6 . . ?
N2 C4 C5 110.3(3) . . ?
N2 C4 C15 108.8(3) . . ?
C5 C4 H4 107.6 . . ?
C15 C4 H4 107.6 . . ?
C15 C4 C5 114.6(3) . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 C4 113.9(3) . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
C5 C6 C7 113.8(3) . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C6 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 C6 114.8(4) . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C7 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
C7 C8 C9 114.2(4) . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C8 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 C8 114.7(3) . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C9 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
C9 C10 C11 114.7(4) . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 C10 113.8(4) . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C11 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
C11 C12 C13 114.8(3) . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C12 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 C12 113.2(3) . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C13 C14 H14A 108.5 . . ?
C13 C14 H14B 108.5 . . ?
C13 C14 C15 115.1(3) . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C4 C15 H15A 108.9 . . ?
C4 C15 H15B 108.9 . . ?
C14 C15 C4 113.5(3) . . ?
C14 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
N1 C16 H16 108.1 . . ?
N1 C16 C17 109.3(3) . . ?
N1 C16 C27 109.2(3) . . ?
C17 C16 H16 108.1 . . ?
C17 C16 C27 113.8(3) . . ?
C27 C16 H16 108.1 . . ?
C16 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
C16 C17 C18 113.0(3) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 C17 114.3(3) . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C18 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 C18 113.5(3) . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C19 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
C19 C20 C21 114.1(3) . . ?
H20A C20 H20B 107.6 . . ?
C21 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C20 C21 H21A 109.0 . . ?
C20 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 C20 113.1(3) . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C21 C22 H22A 108.6 . . ?
C21 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 C21 114.5(3) . . ?
C23 C22 H22A 108.6 . . ?
C23 C22 H22B 108.6 . . ?
C22 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
C22 C23 C24 113.6(3) . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C23 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 C23 114.4(3) . . ?
C25 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C24 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
C24 C25 C26 113.8(3) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C25 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
C25 C26 C27 113.1(3) . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C16 C27 C26 114.2(3) . . ?
C16 C27 H27A 108.7 . . ?
C16 C27 H27B 108.7 . . ?
C26 C27 H27A 108.7 . . ?
C26 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
N3 C28 Se2 127.6(2) . . ?
N3 C28 N4 106.3(3) . . ?
N4 C28 Se2 126.0(2) . . ?
N3 C29 H29 126.6 . . ?
C30 C29 N3 106.9(3) . . ?
C30 C29 H29 126.6 . . ?
N4 C30 H30 126.2 . . ?
C29 C30 N4 107.6(3) . . ?
C29 C30 H30 126.2 . . ?
N4 C31 H31 107.1 . . ?
N4 C31 C32 109.3(3) . . ?
C32 C31 H31 107.1 . . ?
C42 C31 N4 113.3(4) . . ?
C42 C31 H31 107.1 . . ?
C42 C31 C32 112.4(3) . . ?
C31 C32 H32A 108.6 . . ?
C31 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C33 C32 C31 114.5(4) . . ?
C33 C32 H32A 108.6 . . ?
C33 C32 H32B 108.6 . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 C32 111.7(4) . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C33 C34 H34A 108.8 . . ?
C33 C34 H34B 108.8 . . ?
C33 C34 C35 113.9(4) . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C34 C35 H35A 108.9 . . ?
C34 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 C34 113.5(4) . . ?
C36 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 C35 111.6(5) . . ?
C37 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C36 C37 H37A 109.0 . . ?
C36 C37 H37B 109.0 . . ?
C36 C37 C38 112.7(4) . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
C37 C38 H38A 108.6 . . ?
C37 C38 H38B 108.6 . . ?
H38A C38 H38B 107.5 . . ?
C39 C38 C37 114.8(4) . . ?
C39 C38 H38A 108.6 . . ?
C39 C38 H38B 108.6 . . ?
C38 C39 H39A 108.9 . . ?
C38 C39 H39B 108.9 . . ?
C38 C39 C40 113.3(4) . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C39 C40 H40A 108.4 . . ?
C39 C40 H40B 108.4 . . ?
C39 C40 C41 115.5(4) . . ?
H40A C40 H40B 107.5 . . ?
C41 C40 H40A 108.4 . . ?
C41 C40 H40B 108.4 . . ?
C40 C41 H41A 109.0 . . ?
C40 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C42 C41 C40 112.7(4) . . ?
C42 C41 H41A 109.0 . . ?
C42 C41 H41B 109.0 . . ?
C31 C42 C41 110.6(4) . . ?
C31 C42 H42A 109.5 . . ?
C31 C42 H42B 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
N3 C43 H43 108.0 . . ?
N3 C43 C44 109.4(3) . . ?
N3 C43 C54 109.3(3) . . ?
C44 C43 H43 108.0 . . ?
C54 C43 H43 108.0 . . ?
C54 C43 C44 113.9(3) . . ?
C43 C44 H44A 109.2 . . ?
C43 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 C43 112.1(3) . . ?
C45 C44 H44A 109.2 . . ?
C45 C44 H44B 109.2 . . ?
C44 C45 H45A 108.7 . . ?
C44 C45 H45B 108.7 . . ?
C44 C45 C46 114.2(3) . . ?
H45A C45 H45B 107.6 . . ?
C46 C45 H45A 108.7 . . ?
C46 C45 H45B 108.7 . . ?
C45 C46 H46A 108.8 . . ?
C45 C46 H46B 108.8 . . ?
C45 C46 C47 113.8(3) . . ?
H46A C46 H46B 107.7 . . ?
C47 C46 H46A 108.8 . . ?
C47 C46 H46B 108.8 . . ?
C46 C47 H47A 108.7 . . ?
C46 C47 H47B 108.7 . . ?
C46 C47 C48 114.3(3) . . ?
H47A C47 H47B 107.6 . . ?
C48 C47 H47A 108.7 . . ?
C48 C47 H47B 108.7 . . ?
C47 C48 H48A 108.6 . . ?
C47 C48 H48B 108.6 . . ?
H48A C48 H48B 107.6 . . ?
C49 C48 C47 114.7(3) . . ?
C49 C48 H48A 108.6 . . ?
C49 C48 H48B 108.6 . . ?
C48 C49 H49A 108.9 . . ?
C48 C49 H49B 108.9 . . ?
C48 C49 C50 113.2(3) . . ?
H49A C49 H49B 107.7 . . ?
C50 C49 H49A 108.9 . . ?
C50 C49 H49B 108.9 . . ?
C49 C50 H50A 108.9 . . ?
C49 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
C51 C50 C49 113.3(3) . . ?
C51 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
C50 C51 H51A 108.8 . . ?
C50 C51 H51B 108.8 . . ?
C50 C51 C52 113.8(3) . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 H51A 108.8 . . ?
C52 C51 H51B 108.8 . . ?
C51 C52 H52A 108.7 . . ?
C51 C52 H52B 108.7 . . ?
H52A C52 H52B 107.6 . . ?
C53 C52 C51 114.1(3) . . ?
C53 C52 H52A 108.7 . . ?
C53 C52 H52B 108.7 . . ?
C52 C53 H53A 108.7 . . ?
C52 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
C54 C53 C52 114.2(3) . . ?
C54 C53 H53A 108.7 . . ?
C54 C53 H53B 108.7 . . ?
C43 C54 C53 114.7(3) . . ?
C43 C54 H54A 108.6 . . ?
C43 C54 H54B 108.6 . . ?
C53 C54 H54A 108.6 . . ?
C53 C54 H54B 108.6 . . ?
H54A C54 H54B 107.6 . . ?

_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.249
_oxdiff_exptl_absorpt_empirical_full_min 0.826


#===END



####################################################################### 
# 
# 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_fn028
_database_code_depnum_ccdc_archive 'CCDC 1837521'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-05-30 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         ?
_chemical_formula_sum            'C33.50 H61 Ag1.50 Cl2.50 N6 Se3'
_chemical_formula_weight         1035.19

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'
Ag Ag 0.1306 4.2820 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   15.2390(2)
_cell_length_b                   10.43040(10)
_cell_length_c                   27.0621(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.6640(10)
_cell_angle_gamma                90
_cell_volume                     4301.20(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27752
_cell_measurement_theta_max      75.2670
_cell_measurement_theta_min      3.2460
_cell_measurement_temperature    100(2)


_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_F_000             2076
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.103
_exptl_absorpt_coefficient_mu    10.089
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'SuperNova with Atlas CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80612
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         5.671
_diffrn_reflns_theta_max         75.587
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8840
_reflns_number_gt                7465
_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_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL 2014'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (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)+(0.0530P)²+10.2651P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8840
_refine_ls_number_parameters     454
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1080
_refine_ls_wR_factor_gt          0.1014
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.037
_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
Ag1 Ag 0.51981(2) 0.49480(3) 0.33275(2) 0.02825(9) Uani 1 1 d . . . . .
Se1 Se 0.36228(3) 0.52813(4) 0.29980(2) 0.03062(11) Uani 1 1 d . . . . .
Se2 Se 0.54450(3) 0.54284(4) 0.42417(2) 0.02467(10) Uani 1 1 d . . . . .
Se3 Se 0.63960(3) 0.42017(4) 0.27316(2) 0.02605(11) Uani 1 1 d . . . . .
N1 N 0.2868(2) 0.7252(3) 0.36299(13) 0.0251(7) Uani 1 1 d . . . . .
N2 N 0.2491(2) 0.5315(3) 0.38598(13) 0.0275(7) Uani 1 1 d . . . . .
N3 N 0.7307(2) 0.6038(3) 0.42285(13) 0.0273(7) Uani 1 1 d . . . . .
N4 N 0.7065(2) 0.4018(3) 0.44029(12) 0.0230(7) Uani 1 1 d . . . . .
N5 N 0.5514(2) 0.5050(3) 0.18298(12) 0.0230(7) Uani 1 1 d . . . . .
N6 N 0.5234(2) 0.3042(3) 0.19966(13) 0.0249(7) Uani 1 1 d . . . . .
C1 C 0.2997(3) 0.5976(4) 0.35321(15) 0.0246(8) Uani 1 1 d . . . . .
C2 C 0.2268(3) 0.7371(4) 0.40058(16) 0.0283(9) Uani 1 1 d . . . . .
H2 H 0.2057 0.8151 0.4141 0.034 Uiso 1 1 calc R U . . .
C3 C 0.2036(3) 0.6180(4) 0.41457(17) 0.0297(9) Uani 1 1 d . . . . .
H3 H 0.1630 0.5972 0.4397 0.036 Uiso 1 1 calc R U . . .
C4 C 0.2433(3) 0.3873(4) 0.39352(18) 0.0322(10) Uani 1 1 d . . . . .
C5 C 0.2065(3) 0.3232(4) 0.34711(19) 0.0399(12) Uani 1 1 d . . . . .
H5A H 0.1506 0.3634 0.3378 0.060 Uiso 1 1 calc R U . . .
H5B H 0.1971 0.2318 0.3536 0.060 Uiso 1 1 calc R U . . .
H5C H 0.2483 0.3331 0.3201 0.060 Uiso 1 1 calc R U . . .
C6 C 0.1810(4) 0.3623(5) 0.4364(2) 0.0461(12) Uani 1 1 d . . . . .
H6A H 0.2058 0.3990 0.4668 0.069 Uiso 1 1 calc R U . . .
H6B H 0.1733 0.2697 0.4406 0.069 Uiso 1 1 calc R U . . .
H6C H 0.1240 0.4021 0.4292 0.069 Uiso 1 1 calc R U . . .
C7 C 0.3344(3) 0.3368(4) 0.40708(19) 0.0380(11) Uani 1 1 d . . . . .
H7A H 0.3741 0.3505 0.3793 0.057 Uiso 1 1 calc R U . . .
H7B H 0.3308 0.2449 0.4144 0.057 Uiso 1 1 calc R U . . .
H7C H 0.3568 0.3824 0.4362 0.057 Uiso 1 1 calc R U . . .
C8 C 0.3296(3) 0.8391(4) 0.33906(17) 0.0297(9) Uani 1 1 d . . . . .
C9 C 0.4286(3) 0.8288(4) 0.34580(17) 0.0316(9) Uani 1 1 d . . . . .
H9A H 0.4430 0.8198 0.3810 0.047 Uiso 1 1 calc R U . . .
H9B H 0.4566 0.9063 0.3329 0.047 Uiso 1 1 calc R U . . .
H9C H 0.4501 0.7537 0.3278 0.047 Uiso 1 1 calc R U . . .
C10 C 0.3022(4) 0.8464(5) 0.28494(19) 0.0435(12) Uani 1 1 d . . . . .
H10A H 0.2382 0.8524 0.2824 0.065 Uiso 1 1 calc R U . . .
H10B H 0.3222 0.7692 0.2677 0.065 Uiso 1 1 calc R U . . .
H10C H 0.3287 0.9222 0.2698 0.065 Uiso 1 1 calc R U . . .
C11 C 0.2994(3) 0.9609(4) 0.3651(2) 0.0428(12) Uani 1 1 d . . . . .
H11A H 0.2354 0.9677 0.3626 0.064 Uiso 1 1 calc R U . . .
H11B H 0.3263 1.0357 0.3495 0.064 Uiso 1 1 calc R U . . .
H11C H 0.3171 0.9574 0.4000 0.064 Uiso 1 1 calc R U . . .
C12 C 0.6656(3) 0.5145(4) 0.42888(14) 0.0217(7) Uani 1 1 d . . . . .
C13 C 0.8111(3) 0.5437(5) 0.42999(19) 0.0361(10) Uani 1 1 d . . . . .
H13 H 0.8671 0.5832 0.4277 0.043 Uiso 1 1 calc R U . . .
C14 C 0.7960(3) 0.4207(4) 0.44067(17) 0.0312(9) Uani 1 1 d . . . . .
H14 H 0.8394 0.3574 0.4474 0.037 Uiso 1 1 calc R U . . .
C15 C 0.6643(3) 0.2742(4) 0.45213(15) 0.0244(8) Uani 1 1 d . . . . .
C16 C 0.7372(3) 0.1788(4) 0.46483(17) 0.0321(9) Uani 1 1 d . . . . .
H16A H 0.7736 0.1648 0.4357 0.048 Uiso 1 1 calc R U . . .
H16B H 0.7111 0.0973 0.4751 0.048 Uiso 1 1 calc R U . . .
H16C H 0.7736 0.2132 0.4918 0.048 Uiso 1 1 calc R U . . .
C17 C 0.6125(3) 0.2255(4) 0.40715(16) 0.0279(9) Uani 1 1 d . . . . .
H17A H 0.5630 0.2832 0.4004 0.042 Uiso 1 1 calc R U . . .
H17B H 0.5904 0.1391 0.4138 0.042 Uiso 1 1 calc R U . . .
H17C H 0.6510 0.2232 0.3784 0.042 Uiso 1 1 calc R U . . .
C18 C 0.6059(3) 0.2894(4) 0.49706(16) 0.0311(9) Uani 1 1 d . . . . .
H18A H 0.6406 0.3241 0.5247 0.047 Uiso 1 1 calc R U . . .
H18B H 0.5820 0.2056 0.5063 0.047 Uiso 1 1 calc R U . . .
H18C H 0.5576 0.3481 0.4891 0.047 Uiso 1 1 calc R U . . .
C19 C 0.7205(3) 0.7446(4) 0.41115(17) 0.0329(10) Uani 1 1 d . . . . .
C20 C 0.6772(4) 0.7609(5) 0.36049(19) 0.0413(11) Uani 1 1 d . . . . .
H20A H 0.7122 0.7165 0.3356 0.062 Uiso 1 1 calc R U . . .
H20B H 0.6737 0.8523 0.3523 0.062 Uiso 1 1 calc R U . . .
H20C H 0.6180 0.7243 0.3610 0.062 Uiso 1 1 calc R U . . .
C21 C 0.6683(4) 0.8096(4) 0.45207(19) 0.0409(11) Uani 1 1 d . . . . .
H21A H 0.6112 0.7672 0.4552 0.061 Uiso 1 1 calc R U . . .
H21B H 0.6593 0.9001 0.4438 0.061 Uiso 1 1 calc R U . . .
H21C H 0.7008 0.8030 0.4834 0.061 Uiso 1 1 calc R U . . .
C22 C 0.8118(3) 0.8056(5) 0.4108(2) 0.0453(12) Uani 1 1 d . . . . .
H22A H 0.8414 0.7897 0.4425 0.068 Uiso 1 1 calc R U . . .
H22B H 0.8063 0.8983 0.4055 0.068 Uiso 1 1 calc R U . . .
H22C H 0.8463 0.7681 0.3841 0.068 Uiso 1 1 calc R U . . .
C23 C 0.5680(3) 0.4092(4) 0.21599(15) 0.0225(8) Uani 1 1 d . . . . .
C24 C 0.4958(3) 0.4581(4) 0.14662(16) 0.0309(9) Uani 1 1 d . . . . .
H24 H 0.4734 0.5051 0.1192 0.037 Uiso 1 1 calc R U . . .
C25 C 0.4789(3) 0.3355(5) 0.15660(16) 0.0315(9) Uani 1 1 d . . . . .
H25 H 0.4428 0.2797 0.1375 0.038 Uiso 1 1 calc R U . . .
C26 C 0.5206(3) 0.1720(4) 0.22279(18) 0.0326(10) Uani 1 1 d . . . . .
C27 C 0.4616(4) 0.0860(5) 0.1908(2) 0.0456(13) Uani 1 1 d . . . . .
H27A H 0.4013 0.1185 0.1913 0.068 Uiso 1 1 calc R U . . .
H27B H 0.4629 -0.0017 0.2038 0.068 Uiso 1 1 calc R U . . .
H27C H 0.4828 0.0861 0.1567 0.068 Uiso 1 1 calc R U . . .
C28 C 0.4814(3) 0.1812(5) 0.27398(19) 0.0420(12) Uani 1 1 d . . . . .
H28A H 0.5219 0.2275 0.2960 0.063 Uiso 1 1 calc R U . . .
H28B H 0.4715 0.0948 0.2870 0.063 Uiso 1 1 calc R U . . .
H28C H 0.4254 0.2273 0.2720 0.063 Uiso 1 1 calc R U . . .
C29 C 0.6124(3) 0.1139(4) 0.2229(2) 0.0438(12) Uani 1 1 d . . . . .
H29A H 0.6324 0.1045 0.1888 0.066 Uiso 1 1 calc R U . . .
H29B H 0.6110 0.0295 0.2388 0.066 Uiso 1 1 calc R U . . .
H29C H 0.6528 0.1702 0.2412 0.066 Uiso 1 1 calc R U . . .
C30 C 0.5864(3) 0.6399(4) 0.18301(16) 0.0300(9) Uani 1 1 d . . . . .
C31 C 0.5539(4) 0.7110(4) 0.2286(2) 0.0512(15) Uani 1 1 d . . . . .
H31A H 0.4897 0.7061 0.2298 0.077 Uiso 1 1 calc R U . . .
H31B H 0.5720 0.8010 0.2270 0.077 Uiso 1 1 calc R U . . .
H31C H 0.5791 0.6715 0.2584 0.077 Uiso 1 1 calc R U . . .
C32 C 0.6867(3) 0.6362(4) 0.18038(17) 0.0354(10) Uani 1 1 d . . . . .
H32A H 0.7105 0.5946 0.2101 0.053 Uiso 1 1 calc R U . . .
H32B H 0.7094 0.7239 0.1783 0.053 Uiso 1 1 calc R U . . .
H32C H 0.7043 0.5878 0.1511 0.053 Uiso 1 1 calc R U . . .
C33 C 0.5513(3) 0.7093(5) 0.13696(19) 0.0419(12) Uani 1 1 d . . . . .
H33A H 0.5663 0.6600 0.1074 0.063 Uiso 1 1 calc R U . . .
H33B H 0.5777 0.7948 0.1350 0.063 Uiso 1 1 calc R U . . .
H33C H 0.4874 0.7174 0.1390 0.063 Uiso 1 1 calc R U . . .
Ag2 Ag 1.00353(4) 0.88430(6) 0.49864(2) 0.02975(14) Uani 0.5 1 d . . P A 1
Cl1 Cl 1.0159(2) 0.6521(2) 0.48567(11) 0.0419(6) Uani 0.5 1 d . . P A 1
Cl2 Cl 0.87660(7) 0.97714(9) 0.53867(4) 0.0313(2) Uani 1 1 d . . . . .
Cl98 Cl 0.9602(5) 1.2136(6) 0.4893(3) 0.154(3) Uani 0.5 1 d D . P B -2
Cl99 Cl 0.9918(5) 1.4121(9) 0.5594(3) 0.153(3) Uani 0.5 1 d D . P B -2
C99 C 0.9946(11) 1.3667(11) 0.4990(4) 0.0419(6) Uani 0.5 1 d D . P B -2
H99A H 0.9570 1.4255 0.4793 0.050 Uiso 0.5 1 calc R U P B -2
H99B H 1.0554 1.3754 0.4870 0.050 Uiso 0.5 1 calc R U P B -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Se2 2.5478(5) . ?
Ag1 Se3 2.5704(6) . ?
Ag1 Se1 2.5748(6) . ?
Se1 C1 1.886(4) . ?
Se2 C12 1.872(4) . ?
Se3 C23 1.887(4) . ?
N1 C1 1.371(5) . ?
N1 C2 1.381(6) . ?
N1 C8 1.505(5) . ?
N2 C1 1.368(5) . ?
N2 C3 1.381(6) . ?
N2 C4 1.520(5) . ?
N3 C12 1.371(5) . ?
N3 C13 1.388(6) . ?
N3 C19 1.510(5) . ?
N4 C12 1.365(5) . ?
N4 C14 1.378(5) . ?
N4 C15 1.514(5) . ?
N5 C23 1.362(5) . ?
N5 C24 1.380(5) . ?
N5 C30 1.505(5) . ?
N6 C23 1.360(5) . ?
N6 C25 1.380(5) . ?
N6 C26 1.515(5) . ?
C2 C3 1.347(6) . ?
C4 C5 1.524(6) . ?
C4 C7 1.526(6) . ?
C4 C6 1.530(7) . ?
C8 C10 1.520(6) . ?
C8 C9 1.523(6) . ?
C8 C11 1.526(6) . ?
C13 C14 1.336(7) . ?
C15 C18 1.523(6) . ?
C15 C16 1.527(6) . ?
C15 C17 1.529(5) . ?
C19 C20 1.524(6) . ?
C19 C21 1.529(7) . ?
C19 C22 1.531(6) . ?
C24 C25 1.333(6) . ?
C26 C28 1.518(7) . ?
C26 C29 1.524(6) . ?
C26 C27 1.532(6) . ?
C30 C31 1.528(6) . ?
C30 C32 1.531(6) . ?
C30 C33 1.532(6) . ?
Ag2 Ag2 2.4172(12) 3_776 ?
Ag2 Cl2 2.4292(13) . ?
Ag2 Cl1 2.454(3) . ?
Ag2 Cl2 2.5471(12) 3_776 ?
Cl2 Ag2 2.5470(12) 3_776 ?
Cl98 C99 1.700(9) . ?
Cl99 C99 1.703(9) . ?

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
Se2 Ag1 Se3 124.806(18) . . ?
Se2 Ag1 Se1 115.875(19) . . ?
Se3 Ag1 Se1 119.315(18) . . ?
C1 Se1 Ag1 105.31(11) . . ?
C12 Se2 Ag1 99.76(12) . . ?
C23 Se3 Ag1 97.17(12) . . ?
C1 N1 C2 109.1(3) . . ?
C1 N1 C8 128.2(4) . . ?
C2 N1 C8 122.7(3) . . ?
C1 N2 C3 108.9(3) . . ?
C1 N2 C4 128.3(4) . . ?
C3 N2 C4 122.7(4) . . ?
C12 N3 C13 108.4(4) . . ?
C12 N3 C19 127.8(4) . . ?
C13 N3 C19 123.8(4) . . ?
C12 N4 C14 109.1(3) . . ?
C12 N4 C15 127.7(3) . . ?
C14 N4 C15 123.2(3) . . ?
C23 N5 C24 108.4(3) . . ?
C23 N5 C30 128.5(3) . . ?
C24 N5 C30 123.1(3) . . ?
C23 N6 C25 108.8(3) . . ?
C23 N6 C26 127.9(3) . . ?
C25 N6 C26 123.3(3) . . ?
N2 C1 N1 106.3(4) . . ?
N2 C1 Se1 126.6(3) . . ?
N1 C1 Se1 126.6(3) . . ?
C3 C2 N1 107.6(4) . . ?
C2 C3 N2 108.1(4) . . ?
N2 C4 C5 110.2(3) . . ?
N2 C4 C7 108.7(3) . . ?
C5 C4 C7 111.8(4) . . ?
N2 C4 C6 108.0(4) . . ?
C5 C4 C6 108.9(4) . . ?
C7 C4 C6 109.2(4) . . ?
N1 C8 C10 109.8(3) . . ?
N1 C8 C9 109.1(3) . . ?
C10 C8 C9 112.3(4) . . ?
N1 C8 C11 108.9(4) . . ?
C10 C8 C11 108.8(4) . . ?
C9 C8 C11 107.9(4) . . ?
N4 C12 N3 106.5(3) . . ?
N4 C12 Se2 126.8(3) . . ?
N3 C12 Se2 126.7(3) . . ?
C14 C13 N3 108.1(4) . . ?
C13 C14 N4 108.0(4) . . ?
N4 C15 C18 109.3(3) . . ?
N4 C15 C16 108.1(3) . . ?
C18 C15 C16 108.5(3) . . ?
N4 C15 C17 109.9(3) . . ?
C18 C15 C17 111.7(3) . . ?
C16 C15 C17 109.3(3) . . ?
N3 C19 C20 109.8(4) . . ?
N3 C19 C21 109.4(4) . . ?
C20 C19 C21 112.3(4) . . ?
N3 C19 C22 108.3(4) . . ?
C20 C19 C22 109.4(4) . . ?
C21 C19 C22 107.5(4) . . ?
N6 C23 N5 106.8(3) . . ?
N6 C23 Se3 126.7(3) . . ?
N5 C23 Se3 126.5(3) . . ?
C25 C24 N5 108.3(4) . . ?
C24 C25 N6 107.7(4) . . ?
N6 C26 C28 109.4(4) . . ?
N6 C26 C29 109.5(4) . . ?
C28 C26 C29 113.2(4) . . ?
N6 C26 C27 108.5(4) . . ?
C28 C26 C27 108.5(4) . . ?
C29 C26 C27 107.5(4) . . ?
N5 C30 C31 109.6(4) . . ?
N5 C30 C32 109.3(3) . . ?
C31 C30 C32 112.5(4) . . ?
N5 C30 C33 108.7(4) . . ?
C31 C30 C33 108.3(4) . . ?
C32 C30 C33 108.3(4) . . ?
Ag2 Ag2 Cl2 63.41(4) 3_776 . ?
Ag2 Ag2 Cl1 173.23(8) 3_776 . ?
Cl2 Ag2 Cl1 121.33(7) . . ?
Ag2 Ag2 Cl2 58.52(4) 3_776 3_776 ?
Cl2 Ag2 Cl2 121.93(4) . 3_776 ?
Cl1 Ag2 Cl2 116.52(7) . 3_776 ?
Ag2 Cl2 Ag2 58.06(3) . 3_776 ?
Cl98 C99 Cl99 113.4(7) . . ?

_refine_diff_density_max         0.889
_refine_diff_density_min         -1.852
_refine_diff_density_rms         0.111

####################################################################### 
# 
# 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_fn018
_database_code_depnum_ccdc_archive 'CCDC 1837518'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-05-30 downloaded from the CCDC.
;
_audit_creation_date             2017-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C54 H72 Ag N4 Se2, 4(C H Cl3), Cl'
_chemical_formula_sum            'C58 H76 Ag Cl13 N4 Se2'
_chemical_formula_weight         1555.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C58 H76 Ag Cl13 N4 Se2'
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'
Ag Ag 0.1306 4.2820 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   16.4565(4)
_cell_length_b                   20.0342(7)
_cell_length_c                   24.4535(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.086(2)
_cell_angle_gamma                90
_cell_volume                     7746.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19804
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      74.8780
_cell_measurement_theta_min      3.5190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.553
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3152
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -13 0 0.0384
0 13 0 0.0384
8 0 -13 0.0809
-8 -4 12 0.0987
-8 5 -6 0.0601
-9 6 8 0.0971
7 -5 6 0.0410
-7 4 13 0.1054
2 -2 -16 0.0779
-8 -4 -5 0.0515
-4 -11 -4 0.0374
-4 -4 15 0.0927
4 -11 4 0.0332

_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.077
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0002 -13.0023 0.0007 -0.9269 -0.1571 0.3401
0.0002 13.0023 -0.0007 0.9269 0.1571 -0.3401
7.9999 -0.0016 -12.9995 0.3352 0.0240 0.9237
-8.0000 -3.9990 11.9996 -0.5981 -0.1206 -0.7808
-7.9997 5.0035 -6.0013 0.4459 -0.8808 -0.3266
-8.9998 6.0032 7.9989 0.1987 -0.2743 -0.9423
6.9997 -5.0033 6.0012 -0.4515 0.7993 0.2734
-6.9999 4.0020 12.9994 -0.0444 0.1058 -0.9751
2.0000 -2.0001 -16.0001 0.2262 -0.6336 0.7717
-7.9999 -3.9981 -5.0008 -0.2181 -0.9413 -0.1295
-4.0001 -11.0006 -4.0000 -0.7172 -0.6518 0.2282
-4.0001 -4.0004 15.0002 -0.6428 0.3500 -0.6829
3.9997 -11.0033 4.0011 -0.8514 0.3859 0.3473

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            119069
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.562
_diffrn_reflns_theta_min         2.899
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00  22.00   1.00    6.00    --  -41.55  97.00  63.00  103
  2  ω     -1.00  81.00   1.00    6.00    --   41.55 -97.00 -44.00   82
  3  ω    101.00 178.00   1.00   30.00    --  109.13  97.00  63.00   77
  4  ω     28.00  88.00   1.00   30.00    --  109.13 -97.00 -44.00   60
  5  ω    -96.00  -2.00   1.00    6.00    --  -41.55 125.00-150.00   94
  6  ω   -116.00 -17.00   1.00    6.00    --  -41.55 -38.00 120.00   99
  7  ω     26.00 109.00   1.00   30.00    --  109.13 -94.00-180.00   83
  8  ω     36.00 135.00   1.00   30.00    --  109.13 -45.00 150.00   99
  9  ω     33.00 137.00   1.00   30.00    --  109.13 -30.00 120.00  104
 10  ω     36.00 121.00   1.00   30.00    --  109.13-125.00 120.00   85
 11  ω     37.00 138.00   1.00   30.00    --  109.13 -61.00 -60.00  101
 12  ω     94.00 178.00   1.00   30.00    --  109.13 125.00-120.00   84
 13  ω   -114.00 -13.00   1.00    6.00    --  -41.55 -57.00  60.00  101
 14  ω   -114.00 -13.00   1.00    6.00    --  -41.55 -57.00-120.00  101
 15  ω   -118.00  -9.00   1.00    6.00    --  -41.55 -77.00   0.00  109
 16  ω     56.00 178.00   1.00   30.00    --  109.13  15.00  60.00  122
 17  ω     81.00 178.00   1.00   30.00    --  109.13  30.00 -60.00   97
 18  ω     81.00 178.00   1.00   30.00    --  109.13  30.00-120.00   97
 19  ω     77.00 178.00   1.00   30.00    --  109.13  77.00 -60.00  101
 20  ω     83.00 178.00   1.00   30.00    --  109.13  45.00 120.00   95
 21  ω     81.00 178.00   1.00   30.00    --  109.13  30.00-180.00   97
 22  ω   -118.00  -9.00   1.00    6.00    --  -41.55 -77.00 120.00  109
 23  ω   -118.00  -9.00   1.00    6.00    --  -41.55 -77.00-150.00  109
 24  ω    -66.00  33.00   1.00    6.00    --  -41.55  38.00-150.00   99
 25  ω     80.00 174.00   1.00   30.00    --  109.13  61.00-120.00   94
 26  ω     80.00 178.00   1.00   30.00    --  109.13  61.00-180.00   98
 27  ω     80.00 178.00   1.00   30.00    --  109.13  61.00  60.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0056067000
_diffrn_orient_matrix_UB_12      0.0712877000
_diffrn_orient_matrix_UB_13      -0.0223466000
_diffrn_orient_matrix_UB_21      0.0814443000
_diffrn_orient_matrix_UB_22      0.0120836000
_diffrn_orient_matrix_UB_23      0.0482727000
_diffrn_orient_matrix_UB_31      0.0532047000
_diffrn_orient_matrix_UB_32      -0.0261566000
_diffrn_orient_matrix_UB_33      -0.0383124000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9907
_reflns_number_total             15710
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         15710
_refine_ls_number_restraints     585
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0913
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+40.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.1786
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C55-Cl1A = C55-Cl2 = C55-Cl3
 1.75 with sigma of 0.01
 C56-Cl4 = C56-Cl5 = C56-Cl6
 1.75 with sigma of 0.01
 C57-Cl7 = C57-Cl8 = C57-Cl9
 1.75 with sigma of 0.01
 C58-Cl10 = C58-Cl11 = C58-Cl12
 1.75 with sigma of 0.01
 Cl1A-Cl2 = Cl2-Cl3 = Cl3-Cl1A
 2.88 with sigma of 0.02
 Cl4-Cl5 = Cl5-Cl6 = Cl6-Cl4
 2.88 with sigma of 0.02
 Cl7-Cl8 = Cl8-Cl9 = Cl9-Cl7
 2.88 with sigma of 0.02
 Cl10-Cl11 = Cl11-Cl12 = Cl12-Cl10
 2.88 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
4.a Ternary CH refined with riding coordinates:
 C49(H49), C52(H52), C10(H10), C13(H13), C22(H22), C40(H40), C37(H37),
 C25(H25), C55(H55), C57(H57), C58(H58), C56(H56)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C29(H29), C2(H2), C30(H30), C7(H7), C6(H6), C19(H19), C20(H20),
 C8(H8), C46(H46), C47(H47), C34(H34), C35(H35), C33(H33), C45(H45), C18(H18)
4.c Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C11(H11A,H11B,H11C), C38(H38A,H38B,H38C), C42(H42A,H42B,H42C), C12(H12A,
 H12B,H12C), C53(H53A,H53B,H53C), C41(H41A,H41B,H41C), C54(H54A,H54B,H54C),
 C26(H26A,H26B,H26C), C15(H15A,H15B,H15C), C27(H27A,H27B,H27C), C39(H39A,H39B,
 H39C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ag1 Ag 0.22363(3) 0.68352(3) 0.52372(2) 0.07480(18) Uani 1 1 d . U . . .
Se2 Se 0.15688(5) 0.68187(5) 0.42026(3) 0.0743(2) Uani 1 1 d . U . . .
Se1 Se 0.29494(5) 0.69789(5) 0.62554(3) 0.0832(3) Uani 1 1 d . U . . .
Cl2 Cl 0.27477(19) 0.2781(2) 0.33487(15) 0.1534(13) Uani 1 1 d D U . . .
Cl3 Cl 0.1568(2) 0.2994(2) 0.40275(14) 0.1565(14) Uani 1 1 d D U . . .
Cl1A Cl 0.1481(3) 0.3793(2) 0.30819(17) 0.1674(14) Uani 1 1 d D U . . .
Cl11 Cl 0.3945(3) 0.5227(2) 0.28111(19) 0.1757(15) Uani 1 1 d D U . . .
Cl9 Cl 0.5895(3) 0.9236(2) 0.2802(2) 0.1957(18) Uani 1 1 d D U . . .
Cl10 Cl 0.4992(3) 0.5339(3) 0.2032(2) 0.223(2) Uani 1 1 d D U . . .
Cl7 Cl 0.6348(3) 0.8458(3) 0.3777(2) 0.217(2) Uani 1 1 d D U . . .
Cl12 Cl 0.3424(3) 0.5972(3) 0.1744(2) 0.223(2) Uani 1 1 d D U . . .
Cl8 Cl 0.4836(3) 0.9241(3) 0.3552(2) 0.254(3) Uani 1 1 d D U . . .
N2 N 0.1233(3) 0.7075(3) 0.6383(2) 0.0727(16) Uani 1 1 d . U . . .
N1 N 0.2215(4) 0.7424(4) 0.7109(2) 0.0770(17) Uani 1 1 d . U . . .
N4 N 0.3303(3) 0.6701(3) 0.4130(2) 0.0729(16) Uani 1 1 d . U . . .
N3 N 0.2423(4) 0.7025(3) 0.3354(2) 0.0727(16) Uani 1 1 d . U . . .
C3 C 0.0844(5) 0.7270(4) 0.6792(3) 0.079(2) Uani 1 1 d . U . . .
H3 H 0.0256 0.7251 0.6760 0.094 Uiso 1 1 calc R . . . .
C16 C 0.0780(4) 0.6847(5) 0.5824(3) 0.0734(16) Uani 1 1 d . U . . .
C29 C 0.3213(4) 0.6985(4) 0.3251(3) 0.078(2) Uani 1 1 d . U . . .
H29 H 0.3339 0.7083 0.2904 0.094 Uiso 1 1 calc R . . . .
C2 C 0.1449(5) 0.7487(5) 0.7240(3) 0.086(3) Uani 1 1 d . U . . .
H2 H 0.1371 0.7654 0.7585 0.103 Uiso 1 1 calc R . . . .
C30 C 0.3740(5) 0.6790(5) 0.3719(3) 0.080(2) Uani 1 1 d . U . . .
H30 H 0.4329 0.6718 0.3776 0.096 Uiso 1 1 calc R . . . .
C1 C 0.2074(4) 0.7162(4) 0.6586(3) 0.073(2) Uani 1 1 d . U . . .
C28 C 0.2478(4) 0.6851(4) 0.3893(3) 0.0716(19) Uani 1 1 d . U . . .
C7 C 0.4424(6) 0.8244(6) 0.8135(4) 0.097(2) Uani 1 1 d . U . . .
H7 H 0.4927 0.8436 0.8373 0.117 Uiso 1 1 calc R . . . .
C21 C 0.0430(5) 0.7335(5) 0.5418(3) 0.0834(18) Uani 1 1 d . U . . .
C4 C 0.3009(5) 0.7692(5) 0.7461(3) 0.0786(17) Uani 1 1 d . U . . .
C43 C 0.3695(4) 0.6480(5) 0.4709(3) 0.0781(17) Uani 1 1 d . U . . .
C6 C 0.3949(5) 0.8611(5) 0.7701(4) 0.096(2) Uani 1 1 d . U . . .
H6 H 0.4114 0.9052 0.7638 0.115 Uiso 1 1 calc R . . . .
C32 C 0.1442(5) 0.7943(5) 0.2990(4) 0.089(2) Uani 1 1 d . U . . .
C31 C 0.1663(5) 0.7256(5) 0.2939(3) 0.0794(17) Uani 1 1 d . U . . .
C19 C -0.0169(6) 0.6476(6) 0.4787(4) 0.101(3) Uani 1 1 d . U . . .
H19 H -0.0498 0.6346 0.4418 0.121 Uiso 1 1 calc R . . . .
C49 C 0.3079(5) 0.5315(5) 0.4433(4) 0.087(2) Uani 1 1 d . U . . .
H49 H 0.2784 0.5561 0.4078 0.104 Uiso 1 1 calc R . . . .
C5 C 0.3218(5) 0.8335(5) 0.7348(4) 0.087(2) Uani 1 1 d . U . . .
C20 C -0.0046(5) 0.7125(6) 0.4901(4) 0.093(2) Uani 1 1 d . U . . .
H20 H -0.0294 0.7444 0.4616 0.111 Uiso 1 1 calc R . . . .
C9 C 0.3471(5) 0.7328(5) 0.7906(3) 0.089(2) Uani 1 1 d . U . . .
C44 C 0.3568(5) 0.5817(5) 0.4850(3) 0.0823(18) Uani 1 1 d . U . . .
C8 C 0.4217(5) 0.7611(6) 0.8249(4) 0.097(2) Uani 1 1 d . U . . .
H8 H 0.4572 0.7366 0.8556 0.117 Uiso 1 1 calc R . . . .
C17 C 0.0658(5) 0.6181(5) 0.5721(3) 0.087(2) Uani 1 1 d . U . . .
C46 C 0.4448(5) 0.6074(6) 0.5782(4) 0.097(2) Uani 1 1 d . U . . .
H46 H 0.4709 0.5932 0.6161 0.117 Uiso 1 1 calc R . . . .
C48 C 0.4184(5) 0.6950(5) 0.5086(3) 0.0853(18) Uani 1 1 d . U . . .
C47 C 0.4577(5) 0.6721(6) 0.5634(4) 0.094(2) Uani 1 1 d . U . . .
H47 H 0.4933 0.7010 0.5905 0.113 Uiso 1 1 calc R . . . .
C34 C 0.0293(6) 0.7742(6) 0.2185(4) 0.104(3) Uani 1 1 d . U . . .
H34 H -0.0204 0.7905 0.1920 0.124 Uiso 1 1 calc R . . . .
C52 C 0.4296(6) 0.7662(6) 0.4917(4) 0.104(2) Uani 1 1 d . U . . .
H52 H 0.4231 0.7666 0.4498 0.124 Uiso 1 1 calc R . . . .
C36 C 0.1243(5) 0.6830(5) 0.2517(3) 0.0882(19) Uani 1 1 d . U . . .
C50 C 0.2402(6) 0.4951(5) 0.4641(4) 0.104(3) Uani 1 1 d . U . . .
H50A H 0.2675 0.4675 0.4972 0.155 Uiso 1 1 calc GR . . . .
H50B H 0.2066 0.4666 0.4335 0.155 Uiso 1 1 calc GR . . . .
H50C H 0.2032 0.5279 0.4749 0.155 Uiso 1 1 calc GR . . . .
C35 C 0.0510(6) 0.7110(6) 0.2126(4) 0.104(3) Uani 1 1 d . U . . .
H35 H 0.0177 0.6845 0.1824 0.125 Uiso 1 1 calc R . . . .
C33 C 0.0723(6) 0.8170(6) 0.2591(4) 0.104(3) Uani 1 1 d . U . . .
H33 H 0.0536 0.8617 0.2601 0.124 Uiso 1 1 calc R . . . .
C10 C 0.2704(6) 0.8772(5) 0.6854(4) 0.105(3) Uani 1 1 d . U . . .
H10 H 0.2236 0.8485 0.6624 0.126 Uiso 1 1 calc R . . . .
C13 C 0.3230(6) 0.6619(6) 0.8023(4) 0.105(3) Uani 1 1 d . U . . .
H13 H 0.2599 0.6587 0.7885 0.126 Uiso 1 1 calc R . . . .
C51 C 0.3666(6) 0.4800(5) 0.4274(5) 0.116(3) Uani 1 1 d . U . . .
H51A H 0.4122 0.5031 0.4164 0.175 Uiso 1 1 calc GR . . . .
H51B H 0.3342 0.4529 0.3954 0.175 Uiso 1 1 calc GR . . . .
H51C H 0.3909 0.4511 0.4602 0.175 Uiso 1 1 calc GR . . . .
C23 C 0.1613(7) 0.5184(6) 0.6015(4) 0.113(3) Uani 1 1 d . U . . .
H23A H 0.1302 0.4883 0.5713 0.170 Uiso 1 1 calc GR . . . .
H23B H 0.1913 0.4922 0.6348 0.170 Uiso 1 1 calc GR . . . .
H23C H 0.2023 0.5443 0.5877 0.170 Uiso 1 1 calc GR . . . .
C22 C 0.1008(7) 0.5648(5) 0.6175(4) 0.104(2) Uani 1 1 d . U . . .
H22 H 0.1313 0.5879 0.6536 0.125 Uiso 1 1 calc R . . . .
C24 C 0.0261(7) 0.5246(6) 0.6286(5) 0.120(3) Uani 1 1 d . U . . .
H24A H -0.0171 0.5557 0.6339 0.180 Uiso 1 1 calc GR . . . .
H24B H 0.0468 0.4973 0.6629 0.180 Uiso 1 1 calc GR . . . .
H24C H 0.0015 0.4956 0.5959 0.180 Uiso 1 1 calc GR . . . .
C45 C 0.3964(5) 0.5629(6) 0.5410(4) 0.095(2) Uani 1 1 d . U . . .
H45 H 0.3896 0.5187 0.5533 0.114 Uiso 1 1 calc R . . . .
C11 C 0.3204(7) 0.9012(6) 0.6443(5) 0.124(3) Uani 1 1 d . U . . .
H11A H 0.3717 0.9244 0.6658 0.185 Uiso 1 1 calc GR . . . .
H11B H 0.2853 0.9316 0.6161 0.185 Uiso 1 1 calc GR . . . .
H11C H 0.3361 0.8626 0.6247 0.185 Uiso 1 1 calc GR . . . .
C18 C 0.0162(6) 0.5985(6) 0.5183(4) 0.104(3) Uani 1 1 d . U . . .
H18 H 0.0055 0.5527 0.5092 0.125 Uiso 1 1 calc R . . . .
C40 C 0.1527(6) 0.6130(6) 0.2471(4) 0.104(2) Uani 1 1 d . U . . .
H40 H 0.2157 0.6121 0.2629 0.125 Uiso 1 1 calc R . . . .
C37 C 0.1952(6) 0.8413(5) 0.3446(4) 0.104(3) Uani 1 1 d . U . . .
H37 H 0.2330 0.8131 0.3750 0.125 Uiso 1 1 calc R . . . .
C25 C 0.0569(7) 0.8077(6) 0.5545(4) 0.106(3) Uani 1 1 d . U . . .
H25 H 0.0953 0.8118 0.5940 0.127 Uiso 1 1 calc R . . . .
C38 C 0.1418(7) 0.8824(6) 0.3723(5) 0.127(4) Uani 1 1 d . U . . .
H38A H 0.1054 0.9119 0.3440 0.191 Uiso 1 1 calc GR . . . .
H38B H 0.1784 0.9092 0.4029 0.191 Uiso 1 1 calc GR . . . .
H38C H 0.1067 0.8529 0.3883 0.191 Uiso 1 1 calc GR . . . .
C42 C 0.1173(7) 0.5657(6) 0.2809(5) 0.124(4) Uani 1 1 d . U . . .
H42A H 0.1322 0.5802 0.3207 0.186 Uiso 1 1 calc GR . . . .
H42B H 0.1405 0.5210 0.2786 0.186 Uiso 1 1 calc GR . . . .
H42C H 0.0556 0.5643 0.2657 0.186 Uiso 1 1 calc GR . . . .
C55 C 0.1722(5) 0.2981(5) 0.3354(4) 0.127(3) Uani 1 1 d D U . . .
H55 H 0.1318 0.2657 0.3109 0.152 Uiso 1 1 calc R . . . .
C12 C 0.2281(8) 0.9347(6) 0.7083(5) 0.143(4) Uani 1 1 d . U . . .
H12A H 0.1907 0.9166 0.7296 0.214 Uiso 1 1 calc GR . . . .
H12B H 0.1949 0.9616 0.6764 0.214 Uiso 1 1 calc GR . . . .
H12C H 0.2715 0.9627 0.7334 0.214 Uiso 1 1 calc GR . . . .
C53 C 0.5170(8) 0.7960(8) 0.5214(7) 0.182(6) Uani 1 1 d . U . . .
H53A H 0.5222 0.8018 0.5621 0.272 Uiso 1 1 calc GR . . . .
H53B H 0.5230 0.8394 0.5045 0.272 Uiso 1 1 calc GR . . . .
H53C H 0.5614 0.7658 0.5167 0.272 Uiso 1 1 calc GR . . . .
C41 C 0.1321(8) 0.5886(7) 0.1864(5) 0.144(4) Uani 1 1 d . U . . .
H41A H 0.0711 0.5808 0.1720 0.216 Uiso 1 1 calc GR . . . .
H41B H 0.1626 0.5470 0.1849 0.216 Uiso 1 1 calc GR . . . .
H41C H 0.1492 0.6224 0.1628 0.216 Uiso 1 1 calc GR . . . .
C54 C 0.3636(8) 0.8101(6) 0.5023(6) 0.153(5) Uani 1 1 d . U . . .
H54A H 0.3077 0.7934 0.4813 0.229 Uiso 1 1 calc GR . . . .
H54B H 0.3711 0.8555 0.4896 0.229 Uiso 1 1 calc GR . . . .
H54C H 0.3681 0.8106 0.5431 0.229 Uiso 1 1 calc GR . . . .
C26 C -0.0257(8) 0.8459(7) 0.5531(7) 0.175(6) Uani 1 1 d . U . . .
H26A H -0.0500 0.8278 0.5824 0.263 Uiso 1 1 calc GR . . . .
H26B H -0.0664 0.8406 0.5156 0.263 Uiso 1 1 calc GR . . . .
H26C H -0.0130 0.8934 0.5605 0.263 Uiso 1 1 calc GR . . . .
C15 C 0.3572(8) 0.6103(6) 0.7728(5) 0.136(4) Uani 1 1 d . U . . .
H15A H 0.3439 0.6212 0.7323 0.204 Uiso 1 1 calc GR . . . .
H15B H 0.3320 0.5671 0.7776 0.204 Uiso 1 1 calc GR . . . .
H15C H 0.4187 0.6079 0.7889 0.204 Uiso 1 1 calc GR . . . .
C27 C 0.0989(8) 0.8423(6) 0.5155(5) 0.136(4) Uani 1 1 d . U . . .
H27A H 0.1464 0.8152 0.5113 0.204 Uiso 1 1 calc GR . . . .
H27B H 0.1199 0.8859 0.5315 0.204 Uiso 1 1 calc GR . . . .
H27C H 0.0580 0.8486 0.4782 0.204 Uiso 1 1 calc GR . . . .
C39 C 0.2525(8) 0.8858(7) 0.3196(6) 0.150(5) Uani 1 1 d . U . . .
H39A H 0.3049 0.8618 0.3208 0.225 Uiso 1 1 calc GR . . . .
H39B H 0.2660 0.9269 0.3420 0.225 Uiso 1 1 calc GR . . . .
H39C H 0.2230 0.8970 0.2801 0.225 Uiso 1 1 calc GR . . . .
C57 C 0.5475(6) 0.8757(5) 0.3241(4) 0.147(4) Uani 1 1 d D U . . .
H57 H 0.5144 0.8377 0.3024 0.176 Uiso 1 1 calc R . . . .
C14 C 0.3483(8) 0.6454(7) 0.8654(4) 0.149(4) Uani 1 1 d . U . . .
H14A H 0.4085 0.6338 0.8778 0.223 Uiso 1 1 calc GR . . . .
H14B H 0.3147 0.6075 0.8723 0.223 Uiso 1 1 calc GR . . . .
H14C H 0.3381 0.6842 0.8870 0.223 Uiso 1 1 calc GR . . . .
C58 C 0.4271(6) 0.5726(6) 0.2324(4) 0.177(4) Uani 1 1 d D U . . .
H58 H 0.4541 0.6137 0.2526 0.213 Uiso 1 1 calc R . . . .
Cl5 Cl 0.2607(2) 0.3282(2) 0.62612(19) 0.1855(18) Uani 1 1 d D U . . .
Cl4 Cl 0.3796(3) 0.3469(3) 0.5563(2) 0.218(2) Uani 1 1 d D U . . .
Cl6 Cl 0.3847(3) 0.4279(3) 0.6499(3) 0.258(3) Uani 1 1 d D U . . .
C56 C 0.3645(6) 0.3438(6) 0.6244(4) 0.204(5) Uani 1 1 d D U . . .
H56 H 0.4049 0.3119 0.6494 0.245 Uiso 1 1 calc R . . . .
Cl13 Cl 0.48324(15) 0.72639(13) 0.27545(11) 0.1027(7) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Se2 2.4636(10) . ?
Ag1 Se1 2.4577(10) . ?
Se2 C28 1.856(7) . ?
Se1 C1 1.874(7) . ?
Cl2 C55 1.738(7) . ?
Cl3 C55 1.735(7) . ?
Cl1A C55 1.761(8) . ?
Cl11 C58 1.749(8) . ?
Cl9 C57 1.721(8) . ?
Cl10 C58 1.728(8) . ?
Cl7 C57 1.760(8) . ?
Cl12 C58 1.761(9) . ?
Cl8 C57 1.750(8) . ?
N2 C3 1.386(8) . ?
N2 C16 1.437(9) . ?
N2 C1 1.345(8) . ?
N1 C2 1.391(8) . ?
N1 C1 1.341(8) . ?
N1 C4 1.454(9) . ?
N4 C30 1.401(9) . ?
N4 C28 1.354(8) . ?
N4 C43 1.453(9) . ?
N3 C29 1.394(8) . ?
N3 C28 1.341(9) . ?
N3 C31 1.452(9) . ?
C3 H3 0.9500 . ?
C3 C2 1.332(10) . ?
C16 C21 1.399(11) . ?
C16 C17 1.363(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.290(10) . ?
C2 H2 0.9500 . ?
C30 H30 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.348(13) . ?
C7 C8 1.361(13) . ?
C21 C20 1.357(11) . ?
C21 C25 1.523(13) . ?
C4 C5 1.380(12) . ?
C4 C9 1.354(12) . ?
C43 C44 1.403(12) . ?
C43 C48 1.404(12) . ?
C6 H6 0.9500 . ?
C6 C5 1.388(11) . ?
C32 C31 1.438(12) . ?
C32 C33 1.385(12) . ?
C32 C37 1.521(13) . ?
C31 C36 1.370(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.333(13) . ?
C19 C18 1.381(13) . ?
C49 H49 1.0000 . ?
C49 C44 1.497(12) . ?
C49 C50 1.532(12) . ?
C49 C51 1.535(11) . ?
C5 C10 1.542(13) . ?
C20 H20 0.9500 . ?
C9 C8 1.401(11) . ?
C9 C13 1.523(14) . ?
C44 C45 1.396(11) . ?
C8 H8 0.9500 . ?
C17 C22 1.533(13) . ?
C17 C18 1.399(11) . ?
C46 H46 0.9500 . ?
C46 C47 1.378(13) . ?
C46 C45 1.363(13) . ?
C48 C47 1.397(11) . ?
C48 C52 1.511(13) . ?
C47 H47 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.335(14) . ?
C34 C33 1.353(14) . ?
C52 H52 1.0000 . ?
C52 C53 1.542(14) . ?
C52 C54 1.475(14) . ?
C36 C35 1.430(12) . ?
C36 C40 1.492(13) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C35 H35 0.9500 . ?
C33 H33 0.9500 . ?
C10 H10 1.0000 . ?
C10 C11 1.542(14) . ?
C10 C12 1.530(13) . ?
C13 H13 1.0000 . ?
C13 C15 1.459(14) . ?
C13 C14 1.520(12) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C22 1.491(13) . ?
C22 H22 1.0000 . ?
C22 C24 1.554(14) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C45 H45 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C18 H18 0.9500 . ?
C40 H40 1.0000 . ?
C40 C42 1.479(13) . ?
C40 C41 1.511(13) . ?
C37 H37 1.0000 . ?
C37 C38 1.497(13) . ?
C37 C39 1.542(14) . ?
C25 H25 1.0000 . ?
C25 C26 1.552(15) . ?
C25 C27 1.495(13) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C55 H55 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C57 H57 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C58 H58 1.0000 . ?
Cl5 C56 1.748(8) . ?
Cl4 C56 1.751(8) . ?
Cl6 C56 1.795(9) . ?
C56 H56 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 Ag1 Se2 173.67(5) . . ?
C28 Se2 Ag1 103.8(2) . . ?
C1 Se1 Ag1 104.6(2) . . ?
C3 N2 C16 123.7(6) . . ?
C1 N2 C3 109.3(6) . . ?
C1 N2 C16 127.0(6) . . ?
C2 N1 C4 123.6(6) . . ?
C1 N1 C2 109.0(6) . . ?
C1 N1 C4 126.9(6) . . ?
C30 N4 C43 124.0(6) . . ?
C28 N4 C30 108.5(6) . . ?
C28 N4 C43 127.4(6) . . ?
C29 N3 C31 123.9(6) . . ?
C28 N3 C29 110.5(6) . . ?
C28 N3 C31 125.5(6) . . ?
N2 C3 H3 126.4 . . ?
C2 C3 N2 107.2(6) . . ?
C2 C3 H3 126.4 . . ?
C21 C16 N2 117.1(8) . . ?
C17 C16 N2 119.9(8) . . ?
C17 C16 C21 122.8(8) . . ?
N3 C29 H29 126.6 . . ?
C30 C29 N3 106.8(6) . . ?
C30 C29 H29 126.6 . . ?
N1 C2 H2 126.3 . . ?
C3 C2 N1 107.5(6) . . ?
C3 C2 H2 126.3 . . ?
N4 C30 H30 125.6 . . ?
C29 C30 N4 108.8(6) . . ?
C29 C30 H30 125.6 . . ?
N2 C1 Se1 130.6(5) . . ?
N1 C1 Se1 122.4(5) . . ?
N1 C1 N2 107.0(6) . . ?
N4 C28 Se2 130.0(5) . . ?
N3 C28 Se2 124.5(5) . . ?
N3 C28 N4 105.4(6) . . ?
C6 C7 H7 118.5 . . ?
C6 C7 C8 123.0(9) . . ?
C8 C7 H7 118.5 . . ?
C16 C21 C25 121.9(8) . . ?
C20 C21 C16 117.5(10) . . ?
C20 C21 C25 120.6(9) . . ?
C5 C4 N1 117.2(8) . . ?
C9 C4 N1 119.3(9) . . ?
C9 C4 C5 123.3(8) . . ?
C44 C43 N4 118.1(8) . . ?
C48 C43 N4 116.9(8) . . ?
C48 C43 C44 124.9(8) . . ?
C7 C6 H6 120.4 . . ?
C7 C6 C5 119.2(11) . . ?
C5 C6 H6 120.4 . . ?
C31 C32 C37 123.6(8) . . ?
C33 C32 C31 116.0(10) . . ?
C33 C32 C37 120.3(10) . . ?
C32 C31 N3 115.8(8) . . ?
C36 C31 N3 119.0(9) . . ?
C36 C31 C32 125.1(8) . . ?
C20 C19 H19 118.7 . . ?
C20 C19 C18 122.7(9) . . ?
C18 C19 H19 118.7 . . ?
C44 C49 H49 107.5 . . ?
C44 C49 C50 113.3(7) . . ?
C44 C49 C51 111.6(7) . . ?
C50 C49 H49 107.5 . . ?
C50 C49 C51 109.3(8) . . ?
C51 C49 H49 107.5 . . ?
C4 C5 C6 117.8(9) . . ?
C4 C5 C10 125.1(8) . . ?
C6 C5 C10 117.0(10) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.9(10) . . ?
C19 C20 H20 119.6 . . ?
C4 C9 C8 117.8(10) . . ?
C4 C9 C13 122.4(8) . . ?
C8 C9 C13 119.7(9) . . ?
C43 C44 C49 123.9(8) . . ?
C45 C44 C43 115.8(9) . . ?
C45 C44 C49 120.3(9) . . ?
C7 C8 C9 118.8(10) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C16 C17 C22 122.8(8) . . ?
C16 C17 C18 117.8(9) . . ?
C18 C17 C22 119.4(9) . . ?
C47 C46 H46 118.5 . . ?
C45 C46 H46 118.5 . . ?
C45 C46 C47 123.0(9) . . ?
C43 C48 C52 123.1(8) . . ?
C47 C48 C43 116.0(10) . . ?
C47 C48 C52 121.0(9) . . ?
C46 C47 C48 119.8(10) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C35 C34 H34 117.3 . . ?
C35 C34 C33 125.4(11) . . ?
C33 C34 H34 117.3 . . ?
C48 C52 H52 107.5 . . ?
C48 C52 C53 113.9(10) . . ?
C53 C52 H52 107.5 . . ?
C54 C52 C48 111.3(8) . . ?
C54 C52 H52 107.5 . . ?
C54 C52 C53 108.8(11) . . ?
C31 C36 C35 114.5(10) . . ?
C31 C36 C40 122.6(9) . . ?
C35 C36 C40 122.8(9) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C34 C35 C36 120.1(11) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.7(11) . . ?
C34 C33 H33 120.6 . . ?
C5 C10 H10 106.3 . . ?
C11 C10 C5 114.3(8) . . ?
C11 C10 H10 106.3 . . ?
C12 C10 C5 110.4(9) . . ?
C12 C10 H10 106.3 . . ?
C12 C10 C11 112.6(10) . . ?
C9 C13 H13 107.2 . . ?
C15 C13 C9 114.3(9) . . ?
C15 C13 H13 107.2 . . ?
C15 C13 C14 108.2(10) . . ?
C14 C13 C9 112.4(9) . . ?
C14 C13 H13 107.2 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
C17 C22 H22 108.2 . . ?
C17 C22 C24 109.3(8) . . ?
C23 C22 C17 112.8(8) . . ?
C23 C22 H22 108.2 . . ?
C23 C22 C24 110.0(9) . . ?
C24 C22 H22 108.2 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(10) . . ?
C46 C45 H45 119.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C19 C18 C17 118.3(10) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C36 C40 H40 107.5 . . ?
C36 C40 C41 112.8(10) . . ?
C42 C40 C36 112.4(8) . . ?
C42 C40 H40 107.5 . . ?
C42 C40 C41 109.0(9) . . ?
C41 C40 H40 107.5 . . ?
C32 C37 H37 107.3 . . ?
C32 C37 C39 109.9(9) . . ?
C38 C37 C32 113.4(9) . . ?
C38 C37 H37 107.3 . . ?
C38 C37 C39 111.2(10) . . ?
C39 C37 H37 107.3 . . ?
C21 C25 H25 107.3 . . ?
C21 C25 C26 113.3(10) . . ?
C26 C25 H25 107.3 . . ?
C27 C25 C21 113.1(9) . . ?
C27 C25 H25 107.3 . . ?
C27 C25 C26 108.4(10) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Cl2 C55 Cl1A 109.2(5) . . ?
Cl2 C55 H55 109.3 . . ?
Cl3 C55 Cl2 114.0(5) . . ?
Cl3 C55 Cl1A 105.5(5) . . ?
Cl3 C55 H55 109.3 . . ?
Cl1A C55 H55 109.3 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Cl9 C57 Cl7 105.6(6) . . ?
Cl9 C57 Cl8 110.9(6) . . ?
Cl9 C57 H57 110.3 . . ?
Cl7 C57 H57 110.3 . . ?
Cl8 C57 Cl7 109.3(5) . . ?
Cl8 C57 H57 110.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Cl11 C58 Cl12 112.6(6) . . ?
Cl11 C58 H58 108.2 . . ?
Cl10 C58 Cl11 113.6(6) . . ?
Cl10 C58 Cl12 105.9(6) . . ?
Cl10 C58 H58 108.2 . . ?
Cl12 C58 H58 108.2 . . ?
Cl5 C56 Cl4 115.2(6) . . ?
Cl5 C56 Cl6 104.3(6) . . ?
Cl5 C56 H56 111.1 . . ?
Cl4 C56 Cl6 103.6(6) . . ?
Cl4 C56 H56 111.1 . . ?
Cl6 C56 H56 111.1 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.052 0.000 0.500 472.6 101.0 ?
2 -0.678 0.500 0.000 472.6 101.0 ?

_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.455
_oxdiff_exptl_absorpt_empirical_full_min 0.248
####################################################################### 
# 
# 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_fn021c
_database_code_depnum_ccdc_archive 'CCDC 1837523'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-05-30 downloaded from the CCDC.
;
_audit_creation_date             2018-02-19
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C75 H118 Ag2 N10 Se5, 2(N O3), 2(C H2 Cl2)'
_chemical_formula_sum            'C77 H122 Ag2 Cl4 N12 O6 Se5'
_chemical_formula_weight         2064.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C77 H122 Ag2 Cl4 N12 O6 Se5'
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'
Ag Ag 0.1306 4.2820 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   16.3612(2)
_cell_length_b                   30.0343(4)
_cell_length_c                   18.7111(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.848(2)
_cell_angle_gamma                90
_cell_volume                     8752.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22386
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      74.9810
_cell_measurement_theta_min      2.8600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.530
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             4192
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -19 2 0.0631
-10 2 -1 0.0441
9 -2 2 0.0525
-3 19 1 0.0464
-10 5 6 0.0387
-2 5 -10 0.0523
6 -5 6 0.0521
7 -9 -10 0.0667
-2 -3 -11 0.0632
1 4 11 0.0469
4 -18 -4 0.0602
-2 -18 -2 0.0541
2 16 -6 0.0617
-7 -1 11 0.0286
7 1 -11 0.0656
5 13 5 0.0631
10 -2 -8 0.0607
-9 -11 4 0.0500
-10 -1 1 0.0374
6 15 -1 0.0601

_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.094
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9944 -19.0073 2.0034 0.7441 -0.4682 -0.4778
-9.9954 2.0009 -0.9998 0.2093 -0.1117 0.9957
8.9954 -2.0006 2.0000 -0.1340 0.1671 -0.9383
-2.9950 19.0081 0.9971 -0.5508 0.6453 0.5573
-9.9978 5.0039 6.0006 0.3996 0.4494 0.7981
-1.9937 4.9995 -10.0020 -0.5447 -0.5245 0.6214
5.9940 -5.0007 6.0012 0.2436 0.3030 -0.8510
6.9997 -9.0065 -10.0002 -0.3278 -0.8766 -0.4448
-1.9951 -3.0040 -11.0008 -0.2965 -0.8485 0.5243
0.9957 4.0045 11.0007 0.2926 0.8697 -0.4151
3.9961 -18.0085 -3.9978 0.3537 -0.8012 -0.5275
-2.0025 -18.0078 -1.9971 0.6341 -0.7344 -0.0418
2.0056 16.0049 -6.0036 -0.9036 0.1391 0.2912
-7.0025 -0.9973 11.0020 0.7343 0.6209 0.2440
7.0025 0.9973 -11.0020 -0.7343 -0.6209 -0.2440
4.9990 13.0065 4.9981 -0.4214 0.8054 -0.4251
9.9994 -2.0032 -8.0014 -0.5943 -0.4855 -0.6778
-9.0010 -11.0032 4.0030 0.8635 -0.1876 0.5112
-9.9970 -0.9998 1.0010 0.4040 -0.0756 0.8754
6.0017 15.0057 -1.0031 -0.7832 0.4826 -0.2728

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            84706
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.509
_diffrn_reflns_theta_min         2.885
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00  19.00   1.00    2.00    --  -41.68 100.00   6.00  102
  2  ω      2.00  83.00   1.00    2.00    --   41.68-100.00 -98.00   81
  3  ω     29.00 112.00   1.00   15.00    --  109.13-100.00 -98.00   83
  4  ω    101.00 178.00   1.00   15.00    --  109.13 100.00   6.00   77
  5  ω   -116.00 -17.00   1.00    2.00    --  -41.68 -38.00  60.00   99
  6  ω    -96.00  -2.00   1.00    2.00    --  -41.68 125.00 150.00   94
  7  ω     37.00 138.00   1.00   15.00    --  109.13 -61.00 -90.00  101
  8  ω     94.00 178.00   1.00   15.00    --  109.13 125.00-120.00   84
  9  ω     94.00 178.00   1.00   15.00    --  109.13 125.00-180.00   84
 10  ω     36.00 135.00   1.00   15.00    --  109.13 -45.00  90.00   99
 11  ω     26.00 109.00   1.00   15.00    --  109.13 -94.00 -60.00   83
 12  ω     80.00 178.00   1.00   15.00    --  109.13  61.00  90.00   98
 13  ω   -115.00 -14.00   1.00    2.00    --  -41.68 -57.00   0.00  101
 14  ω   -115.00 -14.00   1.00    2.00    --  -41.68 -57.00 -60.00  101
 15  ω   -115.00 -14.00   1.00    2.00    --  -41.68 -57.00-180.00  101
 16  ω     80.00 109.00   1.00   15.00    --  109.13  61.00  30.00   29
 17  ω     81.00 178.00   1.00   15.00    --  109.13  30.00 -30.00   97
 18  ω     56.00 178.00   1.00   15.00    --  109.13  15.00-120.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0324926000
_diffrn_orient_matrix_UB_12      -0.0363421000
_diffrn_orient_matrix_UB_13      0.0427660000
_diffrn_orient_matrix_UB_21      0.0109863000
_diffrn_orient_matrix_UB_22      0.0322016000
_diffrn_orient_matrix_UB_23      0.0663467000
_diffrn_orient_matrix_UB_31      -0.0927608000
_diffrn_orient_matrix_UB_32      0.0165563000
_diffrn_orient_matrix_UB_33      -0.0353605000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13726
_reflns_number_total             17820
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.506
_refine_diff_density_min         -1.335
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         17820
_refine_ls_number_restraints     762
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0668
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1228P)²+6.1178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.1960
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C76-Cl1
 1.746 with sigma of 0.01
 C76-Cl2
 1.746 with sigma of 0.01
 N11-O1 = N11-O2 = N11-O3
 1.238 with sigma of 0.01
 N12-O4 = N12-O5 = N12-O6
 1.238 with sigma of 0.01
 C77A-Cl3A
 1.746 with sigma of 0.01
 C77A-Cl4A
 1.746 with sigma of 0.01
 C77B-Cl3B
 1.746 with sigma of 0.01
 C77B-Cl4B
 1.746 with sigma of 0.01
 Cl1-Cl2
 2.897 with sigma of 0.02
 O1-O2 = O2-O3 = O3-O1
 2.147 with sigma of 0.02
 Cl3A-Cl4A
 2.897 with sigma of 0.02
 Cl3B-Cl4B
 2.897 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1 \\sim O2 \\sim O3 \\sim N11: within 2A with sigma of 0.003 and sigma for
terminal atoms of 0.006
Cl1 \\sim Cl2 \\sim C76: within 2A with sigma of 0.003 and sigma for terminal
atoms of 0.006
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(N11) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl2) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(Cl1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C77A) = Uanis(C77B)
Uanis(Cl3A) = Uanis(Cl3B)
Uanis(Cl4A) = Uanis(Cl4B)
4. Others
 Sof(Cl3B)=Sof(Cl4B)=Sof(C77B)=Sof(H77C)=Sof(H77D)=1-FVAR(1)
 Sof(Cl3A)=Sof(Cl4A)=Sof(C77A)=Sof(H77B)=Sof(H77A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C4(H4), C10(H10), C19(H19), C25(H25), C34(H34), C40(H40), C49(H49), C55(H55),
 C64(H64), C70(H70)
5.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C11(H11A,
 H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B),
  C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,
 H30B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
 C39(H39A,H39B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B),
  C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,
 H54B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B),
 C60(H60A,H60B), C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B),
  C69(H69A,H69B), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,
 H74B), C75(H75A,H75B), C76(H76A,H76B), C77A(H77B,H77A), C77B(H77C,H77D)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C17(H17), C18(H18), C32(H32), C33(H33), C47(H47), C48(H48),
 C62(H62), C63(H63)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ag1 Ag 0.14188(3) 0.37627(2) 0.61513(2) 0.04234(11) Uani 1 1 d . U . . .
Ag2 Ag 0.41307(3) 0.37406(2) 0.85261(2) 0.04424(12) Uani 1 1 d . U . . .
Se1 Se 0.08701(4) 0.45552(2) 0.56815(3) 0.04144(14) Uani 1 1 d . U . . .
Se2 Se 0.05999(4) 0.31313(2) 0.53287(3) 0.04572(15) Uani 1 1 d . U . . .
Se3 Se 0.50611(4) 0.31083(2) 0.92471(4) 0.04989(16) Uani 1 1 d . U . . .
Se4 Se 0.45585(4) 0.45335(2) 0.90568(3) 0.04560(15) Uani 1 1 d . U . . .
Se5 Se 0.26872(4) 0.38009(2) 0.74130(3) 0.04650(15) Uani 1 1 d . U . . .
N1 N 0.0254(3) 0.42105(18) 0.4162(3) 0.0458(10) Uani 1 1 d . U . . .
N2 N -0.0755(3) 0.42341(16) 0.4691(2) 0.0414(9) Uani 1 1 d . U . . .
N3 N 0.1722(3) 0.23885(17) 0.5925(3) 0.0457(10) Uani 1 1 d . U . . .
N4 N 0.0787(3) 0.2488(2) 0.6511(3) 0.0539(11) Uani 1 1 d . U . . .
N5 N 0.4834(3) 0.2439(2) 0.8099(3) 0.0531(11) Uani 1 1 d . U . . .
N6 N 0.3891(3) 0.23792(16) 0.8694(3) 0.0430(9) Uani 1 1 d . U . . .
N7 N 0.6312(3) 0.42779(18) 0.9826(3) 0.0492(10) Uani 1 1 d . U . . .
N8 N 0.5492(3) 0.42114(17) 1.0537(3) 0.0471(10) Uani 1 1 d . U . . .
N9 N 0.3212(3) 0.46785(15) 0.7096(3) 0.0425(9) Uani 1 1 d . U . . .
N10 N 0.2226(3) 0.47082(17) 0.7646(2) 0.0430(9) Uani 1 1 d . U . . .
C1 C 0.0089(4) 0.43219(18) 0.4808(3) 0.0415(10) Uani 1 1 d . U . . .
C2 C -0.1116(4) 0.4076(2) 0.3971(3) 0.0464(11) Uani 1 1 d . U . . .
H2 H -0.1699 0.3993 0.3747 0.056 Uiso 1 1 calc R . . . .
C3 C -0.0491(4) 0.4060(2) 0.3647(3) 0.0507(12) Uani 1 1 d . U . . .
H3 H -0.0551 0.3963 0.3150 0.061 Uiso 1 1 calc R . . . .
C4 C 0.1085(4) 0.4228(3) 0.4021(4) 0.0542(13) Uani 1 1 d . U . . .
H4 H 0.1513 0.4360 0.4473 0.065 Uiso 1 1 calc R . . . .
C5 C 0.1029(5) 0.4528(3) 0.3352(4) 0.0572(14) Uani 1 1 d . U . . .
H5A H 0.0874 0.4833 0.3463 0.069 Uiso 1 1 calc R . . . .
H5B H 0.0572 0.4418 0.2908 0.069 Uiso 1 1 calc R . . . .
C6 C 0.1889(5) 0.4541(3) 0.3175(5) 0.0686(17) Uani 1 1 d . U . . .
H6A H 0.1826 0.4723 0.2720 0.082 Uiso 1 1 calc R . . . .
H6B H 0.2335 0.4681 0.3598 0.082 Uiso 1 1 calc R . . . .
C7 C 0.2166(5) 0.4071(3) 0.3049(5) 0.0728(18) Uani 1 1 d . U . . .
H7A H 0.1743 0.3942 0.2599 0.087 Uiso 1 1 calc R . . . .
H7B H 0.2729 0.4082 0.2955 0.087 Uiso 1 1 calc R . . . .
C8 C 0.2234(5) 0.3776(3) 0.3725(5) 0.0728(18) Uani 1 1 d . U . . .
H8A H 0.2694 0.3889 0.4164 0.087 Uiso 1 1 calc R . . . .
H8B H 0.2389 0.3470 0.3619 0.087 Uiso 1 1 calc R . . . .
C9 C 0.1387(5) 0.3766(3) 0.3907(5) 0.0667(17) Uani 1 1 d . U . . .
H9A H 0.0944 0.3619 0.3491 0.080 Uiso 1 1 calc R . . . .
H9B H 0.1460 0.3588 0.4368 0.080 Uiso 1 1 calc R . . . .
C10 C -0.1228(4) 0.4329(2) 0.5236(3) 0.0446(11) Uani 1 1 d . U . . .
H10 H -0.1036 0.4626 0.5468 0.054 Uiso 1 1 calc R . . . .
C11 C -0.1066(4) 0.3988(2) 0.5861(3) 0.0513(12) Uani 1 1 d . U . . .
H11A H -0.0443 0.3972 0.6132 0.062 Uiso 1 1 calc R . . . .
H11B H -0.1257 0.3691 0.5646 0.062 Uiso 1 1 calc R . . . .
C12 C -0.1553(5) 0.4116(3) 0.6407(4) 0.0565(14) Uani 1 1 d . U . . .
H12A H -0.1452 0.3889 0.6807 0.068 Uiso 1 1 calc R . . . .
H12B H -0.1334 0.4405 0.6646 0.068 Uiso 1 1 calc R . . . .
C13 C -0.2510(5) 0.4154(3) 0.6007(4) 0.0637(16) Uani 1 1 d . U . . .
H13A H -0.2741 0.3858 0.5815 0.076 Uiso 1 1 calc R . . . .
H13B H -0.2806 0.4255 0.6368 0.076 Uiso 1 1 calc R . . . .
C14 C -0.2691(5) 0.4481(3) 0.5357(4) 0.0663(16) Uani 1 1 d . U . . .
H14A H -0.2528 0.4785 0.5555 0.080 Uiso 1 1 calc R . . . .
H14B H -0.3313 0.4481 0.5082 0.080 Uiso 1 1 calc R . . . .
C15 C -0.2189(4) 0.4357(3) 0.4820(4) 0.0569(14) Uani 1 1 d . U . . .
H15A H -0.2292 0.4583 0.4417 0.068 Uiso 1 1 calc R . . . .
H15B H -0.2393 0.4066 0.4583 0.068 Uiso 1 1 calc R . . . .
C16 C 0.1059(4) 0.26482(19) 0.5954(3) 0.0448(11) Uani 1 1 d . U . . .
C17 C 0.1870(4) 0.2069(2) 0.6478(4) 0.0531(13) Uani 1 1 d . U . . .
H17 H 0.2307 0.1849 0.6584 0.064 Uiso 1 1 calc R . . . .
C18 C 0.1286(4) 0.2125(2) 0.6842(4) 0.0579(15) Uani 1 1 d . U . . .
H18 H 0.1225 0.1950 0.7246 0.070 Uiso 1 1 calc R . . . .
C19 C 0.2247(4) 0.2472(2) 0.5425(4) 0.0529(13) Uani 1 1 d . U . . .
H19 H 0.1875 0.2620 0.4960 0.063 Uiso 1 1 calc R . . . .
C20 C 0.2585(5) 0.2042(3) 0.5199(5) 0.0694(18) Uani 1 1 d . U . . .
H20A H 0.2935 0.1883 0.5654 0.083 Uiso 1 1 calc R . . . .
H20B H 0.2097 0.1847 0.4935 0.083 Uiso 1 1 calc R . . . .
C21 C 0.3124(5) 0.2137(4) 0.4692(5) 0.080(2) Uani 1 1 d . U . . .
H21A H 0.2759 0.2273 0.4221 0.096 Uiso 1 1 calc R . . . .
H21B H 0.3354 0.1853 0.4563 0.096 Uiso 1 1 calc R . . . .
C22 C 0.3867(5) 0.2449(3) 0.5063(5) 0.0691(17) Uani 1 1 d . U . . .
H22A H 0.4186 0.2519 0.4704 0.083 Uiso 1 1 calc R . . . .
H22B H 0.4268 0.2301 0.5505 0.083 Uiso 1 1 calc R . . . .
C23 C 0.3530(5) 0.2883(3) 0.5311(5) 0.0645(16) Uani 1 1 d . U . . .
H23A H 0.4023 0.3072 0.5585 0.077 Uiso 1 1 calc R . . . .
H23B H 0.3190 0.3050 0.4861 0.077 Uiso 1 1 calc R . . . .
C24 C 0.2977(4) 0.2792(2) 0.5812(4) 0.0531(13) Uani 1 1 d . U . . .
H24A H 0.2735 0.3075 0.5928 0.064 Uiso 1 1 calc R . . . .
H24B H 0.3333 0.2659 0.6291 0.064 Uiso 1 1 calc R . . . .
C25 C 0.0124(5) 0.2703(4) 0.6780(4) 0.0738(18) Uani 1 1 d . U . . .
H25 H -0.0196 0.2915 0.6380 0.089 Uiso 1 1 calc R . . . .
C26 C 0.0557(6) 0.2977(4) 0.7477(5) 0.088(2) Uani 1 1 d . U . . .
H26A H 0.0955 0.3193 0.7361 0.105 Uiso 1 1 calc R . . . .
H26B H 0.0898 0.2777 0.7879 0.105 Uiso 1 1 calc R . . . .
C27 C -0.0105(8) 0.3230(5) 0.7760(6) 0.108(3) Uani 1 1 d . U . . .
H27A H 0.0194 0.3388 0.8232 0.129 Uiso 1 1 calc R . . . .
H27B H -0.0403 0.3455 0.7382 0.129 Uiso 1 1 calc R . . . .
C28 C -0.0727(7) 0.2924(5) 0.7889(6) 0.113(3) Uani 1 1 d . U . . .
H28A H -0.1172 0.3095 0.8029 0.136 Uiso 1 1 calc R . . . .
H28B H -0.0436 0.2727 0.8315 0.136 Uiso 1 1 calc R . . . .
C29 C -0.1167(7) 0.2632(6) 0.7185(7) 0.117(3) Uani 1 1 d . U . . .
H29A H -0.1542 0.2407 0.7314 0.141 Uiso 1 1 calc R . . . .
H29B H -0.1530 0.2822 0.6778 0.141 Uiso 1 1 calc R . . . .
C30 C -0.0499(6) 0.2404(5) 0.6921(6) 0.100(3) Uani 1 1 d . U . . .
H30A H -0.0195 0.2183 0.7304 0.120 Uiso 1 1 calc R . . . .
H30B H -0.0788 0.2239 0.6453 0.120 Uiso 1 1 calc R . . . .
C31 C 0.4559(4) 0.2622(2) 0.8646(3) 0.0455(11) Uani 1 1 d . U . . .
C32 C 0.3721(4) 0.2048(2) 0.8162(3) 0.0488(12) Uani 1 1 d . U . . .
H32 H 0.3275 0.1832 0.8073 0.059 Uiso 1 1 calc R . . . .
C33 C 0.4311(4) 0.2085(2) 0.7785(4) 0.0546(13) Uani 1 1 d . U . . .
H33 H 0.4354 0.1903 0.7383 0.066 Uiso 1 1 calc R . . . .
C34 C 0.5526(5) 0.2630(3) 0.7843(4) 0.0659(16) Uani 1 1 d . U . . .
H34 H 0.5918 0.2799 0.8273 0.079 Uiso 1 1 calc R . . . .
C35 C 0.5167(5) 0.2954(3) 0.7212(4) 0.0674(17) Uani 1 1 d . U . . .
H35A H 0.4868 0.3197 0.7387 0.081 Uiso 1 1 calc R . . . .
H35B H 0.4742 0.2800 0.6791 0.081 Uiso 1 1 calc R . . . .
C36 C 0.5882(6) 0.3150(4) 0.6935(5) 0.081(2) Uani 1 1 d . U . . .
H36A H 0.5624 0.3351 0.6506 0.098 Uiso 1 1 calc R . . . .
H36B H 0.6273 0.3329 0.7342 0.098 Uiso 1 1 calc R . . . .
C37 C 0.6378(6) 0.2800(4) 0.6702(5) 0.088(2) Uani 1 1 d . U . . .
H37A H 0.6847 0.2937 0.6546 0.105 Uiso 1 1 calc R . . . .
H37B H 0.5999 0.2635 0.6267 0.105 Uiso 1 1 calc R . . . .
C38 C 0.6759(7) 0.2475(5) 0.7360(7) 0.099(3) Uani 1 1 d . U . . .
H38A H 0.7081 0.2237 0.7197 0.119 Uiso 1 1 calc R . . . .
H38B H 0.7167 0.2638 0.7781 0.119 Uiso 1 1 calc R . . . .
C39 C 0.6046(6) 0.2264(4) 0.7632(7) 0.093(2) Uani 1 1 d . U . . .
H39A H 0.5668 0.2078 0.7228 0.111 Uiso 1 1 calc R . . . .
H39B H 0.6305 0.2072 0.8073 0.111 Uiso 1 1 calc R . . . .
C40 C 0.3388(4) 0.2478(2) 0.9199(3) 0.0461(11) Uani 1 1 d . U . . .
H40 H 0.3774 0.2625 0.9659 0.055 Uiso 1 1 calc R . . . .
C41 C 0.3039(4) 0.2047(2) 0.9440(4) 0.0549(14) Uani 1 1 d . U . . .
C42 C 0.2523(5) 0.2156(3) 0.9974(4) 0.0645(16) Uani 1 1 d . U . . .
H42A H 0.2910 0.2287 1.0442 0.077 Uiso 1 1 calc R . . . .
H42B H 0.2279 0.1879 1.0108 0.077 Uiso 1 1 calc R . . . .
C43 C 0.1795(5) 0.2485(3) 0.9613(4) 0.0601(15) Uani 1 1 d . U . . .
H43A H 0.1372 0.2340 0.9180 0.072 Uiso 1 1 calc R . . . .
H43B H 0.1497 0.2565 0.9983 0.072 Uiso 1 1 calc R . . . .
C44 C 0.2136(5) 0.2907(3) 0.9349(5) 0.0633(15) Uani 1 1 d . U . . .
H44A H 0.1648 0.3100 0.9083 0.076 Uiso 1 1 calc R . . . .
H44B H 0.2499 0.3072 0.9790 0.076 Uiso 1 1 calc R . . . .
C45 C 0.2661(4) 0.2796(2) 0.8829(4) 0.0554(13) Uani 1 1 d . U . . .
H45A H 0.2283 0.2660 0.8363 0.066 Uiso 1 1 calc R . . . .
H45B H 0.2901 0.3074 0.8691 0.066 Uiso 1 1 calc R . . . .
C46 C 0.5500(4) 0.43262(18) 0.9842(3) 0.0425(10) Uani 1 1 d . U . . .
C47 C 0.6820(4) 0.4127(2) 1.0518(3) 0.0529(13) Uani 1 1 d . U . . .
H47 H 0.7417 0.4063 1.0656 0.064 Uiso 1 1 calc R . . . .
C48 C 0.6314(4) 0.4088(2) 1.0954(3) 0.0517(13) Uani 1 1 d . U . . .
H48 H 0.6488 0.3992 1.1463 0.062 Uiso 1 1 calc R . . . .
C49 C 0.6635(4) 0.4357(2) 0.9182(4) 0.0524(12) Uani 1 1 d . U . . .
H49 H 0.6142 0.4459 0.8749 0.063 Uiso 1 1 calc R . . . .
C50 C 0.6984(5) 0.3929(3) 0.8951(4) 0.0597(14) Uani 1 1 d . U . . .
H50A H 0.6519 0.3705 0.8800 0.072 Uiso 1 1 calc R . . . .
H50B H 0.7444 0.3809 0.9384 0.072 Uiso 1 1 calc R . . . .
C51 C 0.7343(5) 0.4015(3) 0.8296(4) 0.0610(15) Uani 1 1 d . U . . .
H51A H 0.7591 0.3736 0.8170 0.073 Uiso 1 1 calc R . . . .
H51B H 0.6870 0.4108 0.7848 0.073 Uiso 1 1 calc R . . . .
C52 C 0.8033(5) 0.4377(3) 0.8492(5) 0.0689(17) Uani 1 1 d . U . . .
H52A H 0.8240 0.4434 0.8056 0.083 Uiso 1 1 calc R . . . .
H52B H 0.8526 0.4277 0.8917 0.083 Uiso 1 1 calc R . . . .
C53 C 0.7654(5) 0.4806(3) 0.8708(5) 0.0666(16) Uani 1 1 d . U . . .
H53A H 0.8104 0.5039 0.8845 0.080 Uiso 1 1 calc R . . . .
H53B H 0.7184 0.4915 0.8271 0.080 Uiso 1 1 calc R . . . .
C54 C 0.7308(5) 0.4727(3) 0.9367(4) 0.0619(15) Uani 1 1 d . U . . .
H54A H 0.7047 0.5005 0.9482 0.074 Uiso 1 1 calc R . . . .
H54B H 0.7786 0.4643 0.9817 0.074 Uiso 1 1 calc R . . . .
C55 C 0.4731(5) 0.4210(2) 1.0792(4) 0.0559(13) Uani 1 1 d . U . . .
H55 H 0.4345 0.4456 1.0528 0.067 Uiso 1 1 calc R . . . .
C56 C 0.4967(5) 0.4296(2) 1.1627(3) 0.0581(14) Uani 1 1 d . U . . .
H56A H 0.5275 0.4583 1.1745 0.070 Uiso 1 1 calc R . . . .
H56B H 0.5358 0.4058 1.1900 0.070 Uiso 1 1 calc R . . . .
C57 C 0.4180(6) 0.4309(3) 1.1889(4) 0.0705(18) Uani 1 1 d . U . . .
H57A H 0.4360 0.4356 1.2439 0.085 Uiso 1 1 calc R . . . .
H57B H 0.3813 0.4562 1.1648 0.085 Uiso 1 1 calc R . . . .
C58 C 0.3670(7) 0.3885(4) 1.1703(5) 0.093(2) Uani 1 1 d . U . . .
H58A H 0.3149 0.3906 1.1864 0.112 Uiso 1 1 calc R . . . .
H58B H 0.4019 0.3630 1.1967 0.112 Uiso 1 1 calc R . . . .
C59 C 0.3418(7) 0.3815(4) 1.0843(6) 0.101(3) Uani 1 1 d . U . . .
H59A H 0.3060 0.4068 1.0582 0.121 Uiso 1 1 calc R . . . .
H59B H 0.3078 0.3539 1.0701 0.121 Uiso 1 1 calc R . . . .
C60 C 0.4245(6) 0.3784(4) 1.0602(5) 0.086(2) Uani 1 1 d . U . . .
H60A H 0.4606 0.3533 1.0866 0.103 Uiso 1 1 calc R . . . .
H60B H 0.4091 0.3728 1.0055 0.103 Uiso 1 1 calc R . . . .
C61 C 0.2712(3) 0.4429(2) 0.7387(3) 0.0414(10) Uani 1 1 d . U . . .
C62 C 0.3044(4) 0.51288(19) 0.7173(3) 0.0452(11) Uani 1 1 d . U . . .
H62 H 0.3307 0.5376 0.7013 0.054 Uiso 1 1 calc R . . . .
C63 C 0.2430(4) 0.51430(19) 0.7519(3) 0.0439(11) Uani 1 1 d . U . . .
H63 H 0.2184 0.5404 0.7652 0.053 Uiso 1 1 calc R . . . .
C64 C 0.3841(4) 0.4511(2) 0.6742(4) 0.0499(12) Uani 1 1 d . U . . .
H64 H 0.3953 0.4190 0.6884 0.060 Uiso 1 1 calc R . . . .
C65 C 0.3476(5) 0.4536(4) 0.5891(5) 0.081(2) Uani 1 1 d . U . . .
H65A H 0.3313 0.4847 0.5742 0.097 Uiso 1 1 calc R . . . .
H65B H 0.2949 0.4352 0.5725 0.097 Uiso 1 1 calc R . . . .
C66 C 0.4111(6) 0.4375(5) 0.5497(6) 0.095(2) Uani 1 1 d . U . . .
H66A H 0.4178 0.4048 0.5556 0.114 Uiso 1 1 calc R . . . .
H66B H 0.3878 0.4440 0.4953 0.114 Uiso 1 1 calc R . . . .
C67 C 0.4965(5) 0.4590(4) 0.5802(5) 0.080(2) Uani 1 1 d . U . . .
H67A H 0.4916 0.4906 0.5644 0.095 Uiso 1 1 calc R . . . .
H67B H 0.5373 0.4444 0.5580 0.095 Uiso 1 1 calc R . . . .
C68 C 0.5326(5) 0.4569(3) 0.6644(4) 0.0618(15) Uani 1 1 d . U . . .
H68A H 0.5865 0.4742 0.6811 0.074 Uiso 1 1 calc R . . . .
H68B H 0.5460 0.4256 0.6803 0.074 Uiso 1 1 calc R . . . .
C69 C 0.4685(4) 0.4756(3) 0.7010(4) 0.0566(14) Uani 1 1 d . U . . .
H69A H 0.4923 0.4729 0.7562 0.068 Uiso 1 1 calc R . . . .
H69B H 0.4589 0.5076 0.6885 0.068 Uiso 1 1 calc R . . . .
C70 C 0.1613(4) 0.4578(2) 0.8035(3) 0.0497(12) Uani 1 1 d . U . . .
H70 H 0.1460 0.4259 0.7912 0.060 Uiso 1 1 calc R . . . .
C71 C 0.2035(5) 0.4611(3) 0.8884(4) 0.0624(16) Uani 1 1 d . U . . .
H71A H 0.2231 0.4920 0.9020 0.075 Uiso 1 1 calc R . . . .
H71B H 0.2543 0.4413 0.9038 0.075 Uiso 1 1 calc R . . . .
C72 C 0.1397(5) 0.4476(3) 0.9295(4) 0.0656(17) Uani 1 1 d . U . . .
H72A H 0.1262 0.4155 0.9209 0.079 Uiso 1 1 calc R . . . .
H72B H 0.1667 0.4520 0.9842 0.079 Uiso 1 1 calc R . . . .
C73 C 0.0564(5) 0.4743(3) 0.9038(4) 0.0645(16) Uani 1 1 d . U . . .
H73A H 0.0684 0.5060 0.9178 0.077 Uiso 1 1 calc R . . . .
H73B H 0.0156 0.4630 0.9291 0.077 Uiso 1 1 calc R . . . .
C74 C 0.0163(4) 0.4703(3) 0.8178(4) 0.0616(15) Uani 1 1 d . U . . .
H74A H -0.0008 0.4390 0.8046 0.074 Uiso 1 1 calc R . . . .
H74B H -0.0361 0.4890 0.8013 0.074 Uiso 1 1 calc R . . . .
C75 C 0.0785(4) 0.4849(3) 0.7773(4) 0.0584(14) Uani 1 1 d . U . . .
H75A H 0.0919 0.5169 0.7871 0.070 Uiso 1 1 calc R . . . .
H75B H 0.0519 0.4809 0.7226 0.070 Uiso 1 1 calc R . . . .
Cl1 Cl 0.0037(2) 0.35549(12) -0.03140(18) 0.1045(8) Uani 1 1 d D U . . .
Cl2 Cl 0.1412(3) 0.3429(2) 0.1034(2) 0.1612(17) Uani 1 1 d D U . . .
C76 C 0.0566(7) 0.3780(4) 0.0569(5) 0.121(2) Uani 1 1 d D U . . .
H76A H 0.0790 0.4080 0.0512 0.145 Uiso 1 1 calc R . . . .
H76B H 0.0160 0.3809 0.0865 0.145 Uiso 1 1 calc R . . . .
O1 O 0.4048(4) 0.6611(2) 0.6800(4) 0.0842(15) Uani 1 1 d D U . . .
O2 O 0.3900(4) 0.59166(18) 0.6530(3) 0.0754(14) Uani 1 1 d D U . . .
O3 O 0.3114(3) 0.62440(14) 0.7029(3) 0.0625(13) Uani 1 1 d D U . . .
N11 N 0.3645(5) 0.62548(18) 0.6799(4) 0.0696(14) Uani 1 1 d D U . . .
O4 O 0.1577(4) 0.6161(2) 0.8120(3) 0.0863(19) Uani 1 1 d D U . . .
O5 O 0.1136(5) 0.5947(3) 0.9038(4) 0.100(2) Uani 1 1 d D U . . .
O6 O 0.0267(4) 0.6220(3) 0.8088(4) 0.097(2) Uani 1 1 d D U . . .
N12 N 0.1042(2) 0.61133(14) 0.8395(2) 0.0344(8) Uani 1 1 d D U . . .
Cl3A Cl 0.4076(2) 0.31691(13) 0.35617(17) 0.0838(9) Uani 0.738(5) 1 d D U P A 1
Cl4A Cl 0.5418(4) 0.3464(2) 0.4933(2) 0.0804(10) Uani 0.738(5) 1 d D U P A 1
C77A C 0.4655(13) 0.3617(3) 0.4067(7) 0.082(3) Uani 0.738(5) 1 d D U P A 1
H77B H 0.4247 0.3833 0.4169 0.099 Uiso 0.738(5) 1 calc R . P A 1
H77A H 0.4959 0.3770 0.3753 0.099 Uiso 0.738(5) 1 calc R . P A 1
Cl3B Cl 0.5331(13) 0.3470(7) 0.4780(10) 0.0838(9) Uani 0.262(5) 1 d D U P A 2
Cl4B Cl 0.4518(6) 0.4245(3) 0.3929(5) 0.0804(10) Uani 0.262(5) 1 d D U P A 2
C77B C 0.462(4) 0.3665(5) 0.393(2) 0.082(3) Uani 0.262(5) 1 d D U P A 2
H77C H 0.4836 0.3575 0.3510 0.099 Uiso 0.262(5) 1 calc R . P A 2
H77D H 0.4051 0.3527 0.3847 0.099 Uiso 0.262(5) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Se1 2.6003(7) . ?
Ag1 Se2 2.5488(7) . ?
Ag1 Se5 2.6249(7) . ?
Ag2 Se3 2.5465(7) . ?
Ag2 Se4 2.5925(7) . ?
Ag2 Se5 2.6331(7) . ?
Se1 C1 1.874(5) . ?
Se2 C16 1.871(6) . ?
Se3 C31 1.873(6) . ?
Se4 C46 1.880(6) . ?
Se5 C61 1.888(6) . ?
N1 C1 1.359(7) . ?
N1 C3 1.379(8) . ?
N1 C4 1.463(8) . ?
N2 C1 1.357(7) . ?
N2 C2 1.380(7) . ?
N2 C10 1.483(7) . ?
N3 C16 1.350(8) . ?
N3 C17 1.377(8) . ?
N3 C19 1.473(8) . ?
N4 C16 1.342(8) . ?
N4 C18 1.390(8) . ?
N4 C25 1.475(10) . ?
N5 C31 1.355(9) . ?
N5 C33 1.377(9) . ?
N5 C34 1.474(9) . ?
N6 C31 1.339(8) . ?
N6 C32 1.375(8) . ?
N6 C40 1.462(8) . ?
N7 C46 1.345(8) . ?
N7 C47 1.382(8) . ?
N7 C49 1.477(8) . ?
N8 C46 1.350(8) . ?
N8 C48 1.382(8) . ?
N8 C55 1.464(9) . ?
N9 C61 1.342(8) . ?
N9 C62 1.396(7) . ?
N9 C64 1.473(8) . ?
N10 C61 1.344(8) . ?
N10 C63 1.387(8) . ?
N10 C70 1.462(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.339(9) . ?
C3 H3 0.9500 . ?
C4 H4 1.0000 . ?
C4 C5 1.523(9) . ?
C4 C9 1.509(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.543(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.523(12) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.520(12) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.526(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10 1.0000 . ?
C10 C11 1.516(8) . ?
C10 C15 1.528(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.525(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.520(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.520(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.527(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C17 H17 0.9500 . ?
C17 C18 1.343(11) . ?
C18 H18 0.9500 . ?
C19 H19 1.0000 . ?
C19 C20 1.517(10) . ?
C19 C24 1.530(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.508(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.524(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.542(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.515(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 1.0000 . ?
C25 C26 1.521(14) . ?
C25 C30 1.443(14) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.544(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.446(19) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.563(18) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.497(16) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C32 H32 0.9500 . ?
C32 C33 1.364(9) . ?
C33 H33 0.9500 . ?
C34 H34 1.0000 . ?
C34 C35 1.503(11) . ?
C34 C39 1.513(14) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.534(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.475(15) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.545(15) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.545(13) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40 1.0000 . ?
C40 C41 1.537(9) . ?
C40 C45 1.518(8) . ?
C41 C42 1.528(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.536(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.527(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.518(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C47 H47 0.9500 . ?
C47 C48 1.336(10) . ?
C48 H48 0.9500 . ?
C49 H49 1.0000 . ?
C49 C50 1.521(10) . ?
C49 C54 1.526(9) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.535(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.528(11) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.538(12) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.525(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55 1.0000 . ?
C55 C56 1.512(8) . ?
C55 C60 1.490(11) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.513(11) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.504(13) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.549(12) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.556(12) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C62 H62 0.9500 . ?
C62 C63 1.352(9) . ?
C63 H63 0.9500 . ?
C64 H64 1.0000 . ?
C64 C65 1.521(10) . ?
C64 C69 1.509(9) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.526(11) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.485(13) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.504(11) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.524(10) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70 1.0000 . ?
C70 C71 1.528(8) . ?
C70 C75 1.526(9) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.530(9) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.527(12) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.545(10) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.509(9) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
Cl1 C76 1.749(8) . ?
Cl2 C76 1.745(9) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
O1 N11 1.257(7) . ?
O2 N11 1.261(7) . ?
O3 N11 1.080(7) . ?
O4 N12 1.153(7) . ?
O5 N12 1.268(6) . ?
O6 N12 1.263(7) . ?
Cl3A C77A 1.749(9) . ?
Cl4A C77A 1.776(8) . ?
C77A H77B 0.9900 . ?
C77A H77A 0.9900 . ?
Cl3B C77B 1.759(10) . ?
Cl4B C77B 1.748(10) . ?
C77B H77C 0.9900 . ?
C77B H77D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 Ag1 Se5 111.09(2) . . ?
Se2 Ag1 Se1 114.45(2) . . ?
Se2 Ag1 Se5 134.43(2) . . ?
Se3 Ag2 Se4 115.77(2) . . ?
Se3 Ag2 Se5 135.72(3) . . ?
Se4 Ag2 Se5 108.13(2) . . ?
C1 Se1 Ag1 91.42(17) . . ?
C16 Se2 Ag1 99.40(17) . . ?
C31 Se3 Ag2 100.51(17) . . ?
C46 Se4 Ag2 93.18(17) . . ?
Ag1 Se5 Ag2 168.12(3) . . ?
C61 Se5 Ag1 92.15(15) . . ?
C61 Se5 Ag2 93.92(15) . . ?
C1 N1 C3 109.2(5) . . ?
C1 N1 C4 126.9(5) . . ?
C3 N1 C4 123.8(5) . . ?
C1 N2 C2 109.5(5) . . ?
C1 N2 C10 124.8(5) . . ?
C2 N2 C10 125.5(5) . . ?
C16 N3 C17 109.3(5) . . ?
C16 N3 C19 124.0(5) . . ?
C17 N3 C19 126.5(5) . . ?
C16 N4 C18 109.8(6) . . ?
C16 N4 C25 124.1(6) . . ?
C18 N4 C25 125.7(6) . . ?
C31 N5 C33 109.2(5) . . ?
C31 N5 C34 123.6(6) . . ?
C33 N5 C34 126.9(6) . . ?
C31 N6 C32 109.5(5) . . ?
C31 N6 C40 124.4(5) . . ?
C32 N6 C40 125.9(5) . . ?
C46 N7 C47 109.3(5) . . ?
C46 N7 C49 127.1(5) . . ?
C47 N7 C49 123.6(5) . . ?
C46 N8 C48 108.5(5) . . ?
C46 N8 C55 125.1(5) . . ?
C48 N8 C55 126.4(5) . . ?
C61 N9 C62 109.6(5) . . ?
C61 N9 C64 126.0(5) . . ?
C62 N9 C64 124.4(5) . . ?
C61 N10 C63 109.0(5) . . ?
C61 N10 C70 125.8(5) . . ?
C63 N10 C70 125.1(5) . . ?
N1 C1 Se1 126.8(4) . . ?
N2 C1 Se1 127.0(4) . . ?
N2 C1 N1 106.2(5) . . ?
N2 C2 H2 126.3 . . ?
C3 C2 N2 107.3(5) . . ?
C3 C2 H2 126.3 . . ?
N1 C3 H3 126.1 . . ?
C2 C3 N1 107.8(5) . . ?
C2 C3 H3 126.1 . . ?
N1 C4 H4 108.1 . . ?
N1 C4 C5 110.1(5) . . ?
N1 C4 C9 110.9(6) . . ?
C5 C4 H4 108.1 . . ?
C9 C4 H4 108.1 . . ?
C9 C4 C5 111.6(6) . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C4 C5 C6 111.3(6) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 C5 110.1(7) . . ?
C7 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 C6 111.2(7) . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 C9 110.9(7) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C4 C9 C8 112.0(7) . . ?
C4 C9 H9A 109.2 . . ?
C4 C9 H9B 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
N2 C10 H10 108.0 . . ?
N2 C10 C11 113.3(5) . . ?
N2 C10 C15 109.4(5) . . ?
C11 C10 H10 108.0 . . ?
C11 C10 C15 109.8(5) . . ?
C15 C10 H10 108.0 . . ?
C10 C11 H11A 109.7 . . ?
C10 C11 H11B 109.7 . . ?
C10 C11 C12 110.0(5) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 C11 111.1(6) . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 C12 111.1(6) . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 C15 110.9(6) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C14 C15 C10 110.9(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
N3 C16 Se2 126.6(5) . . ?
N4 C16 Se2 126.8(5) . . ?
N4 C16 N3 106.6(5) . . ?
N3 C17 H17 126.1 . . ?
C18 C17 N3 107.8(5) . . ?
C18 C17 H17 126.1 . . ?
N4 C18 H18 126.8 . . ?
C17 C18 N4 106.5(6) . . ?
C17 C18 H18 126.8 . . ?
N3 C19 H19 108.2 . . ?
N3 C19 C20 111.4(6) . . ?
N3 C19 C24 109.2(5) . . ?
C20 C19 H19 108.2 . . ?
C20 C19 C24 111.6(5) . . ?
C24 C19 H19 108.2 . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 C19 110.3(8) . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C20 C21 C22 111.7(7) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
C21 C22 C23 110.4(6) . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 C22 111.7(7) . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C19 C24 H24A 109.6 . . ?
C19 C24 H24B 109.6 . . ?
C23 C24 C19 110.5(6) . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
N4 C25 H25 107.2 . . ?
N4 C25 C26 109.3(6) . . ?
C26 C25 H25 107.2 . . ?
C30 C25 N4 115.1(9) . . ?
C30 C25 H25 107.2 . . ?
C30 C25 C26 110.4(8) . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
C25 C26 C27 111.7(9) . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
C26 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 C26 110.2(12) . . ?
C28 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
C27 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
C27 C28 C29 112.5(10) . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
C28 C29 H29A 109.7 . . ?
C28 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C30 C29 C28 109.9(9) . . ?
C30 C29 H29A 109.7 . . ?
C30 C29 H29B 109.7 . . ?
C25 C30 C29 113.8(12) . . ?
C25 C30 H30A 108.8 . . ?
C25 C30 H30B 108.8 . . ?
C29 C30 H30A 108.8 . . ?
C29 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
N5 C31 Se3 125.7(5) . . ?
N6 C31 Se3 127.0(5) . . ?
N6 C31 N5 107.2(6) . . ?
N6 C32 H32 126.4 . . ?
C33 C32 N6 107.2(6) . . ?
C33 C32 H32 126.4 . . ?
N5 C33 H33 126.6 . . ?
C32 C33 N5 106.8(6) . . ?
C32 C33 H33 126.6 . . ?
N5 C34 H34 107.7 . . ?
N5 C34 C35 110.7(6) . . ?
N5 C34 C39 110.6(7) . . ?
C35 C34 H34 107.7 . . ?
C35 C34 C39 112.3(7) . . ?
C39 C34 H34 107.7 . . ?
C34 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C34 C35 C36 111.1(7) . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 C35 111.8(9) . . ?
C37 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C36 C37 H37A 109.7 . . ?
C36 C37 H37B 109.7 . . ?
C36 C37 C38 109.8(8) . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 H37A 109.7 . . ?
C38 C37 H37B 109.7 . . ?
C37 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 C37 111.1(8) . . ?
C39 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
C34 C39 C38 109.3(10) . . ?
C34 C39 H39A 109.8 . . ?
C34 C39 H39B 109.8 . . ?
C38 C39 H39A 109.8 . . ?
C38 C39 H39B 109.8 . . ?
H39A C39 H39B 108.3 . . ?
N6 C40 H40 108.3 . . ?
N6 C40 C41 110.6(5) . . ?
N6 C40 C45 110.5(5) . . ?
C41 C40 H40 108.3 . . ?
C45 C40 H40 108.3 . . ?
C45 C40 C41 110.8(5) . . ?
C42 C41 C40 109.9(6) . . ?
C41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
C41 C42 C43 111.1(6) . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
C42 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C44 C43 C42 111.3(6) . . ?
C44 C43 H43A 109.4 . . ?
C44 C43 H43B 109.4 . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 C43 111.2(6) . . ?
C45 C44 H44A 109.4 . . ?
C45 C44 H44B 109.4 . . ?
C40 C45 C44 111.3(6) . . ?
C40 C45 H45A 109.4 . . ?
C40 C45 H45B 109.4 . . ?
C44 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
N7 C46 Se4 126.6(4) . . ?
N7 C46 N8 107.1(5) . . ?
N8 C46 Se4 126.2(5) . . ?
N7 C47 H47 126.5 . . ?
C48 C47 N7 107.0(6) . . ?
C48 C47 H47 126.5 . . ?
N8 C48 H48 126.0 . . ?
C47 C48 N8 108.0(5) . . ?
C47 C48 H48 126.0 . . ?
N7 C49 H49 107.9 . . ?
N7 C49 C50 110.8(6) . . ?
N7 C49 C54 110.2(5) . . ?
C50 C49 H49 107.9 . . ?
C50 C49 C54 111.8(6) . . ?
C54 C49 H49 107.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 C51 110.7(6) . . ?
H50A C50 H50B 108.1 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C50 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C52 C51 C50 111.2(6) . . ?
C52 C51 H51A 109.4 . . ?
C52 C51 H51B 109.4 . . ?
C51 C52 H52A 109.8 . . ?
C51 C52 H52B 109.8 . . ?
C51 C52 C53 109.4(6) . . ?
H52A C52 H52B 108.2 . . ?
C53 C52 H52A 109.8 . . ?
C53 C52 H52B 109.8 . . ?
C52 C53 H53A 109.4 . . ?
C52 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
C54 C53 C52 111.1(7) . . ?
C54 C53 H53A 109.4 . . ?
C54 C53 H53B 109.4 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C53 C54 C49 110.6(6) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
N8 C55 H55 107.9 . . ?
N8 C55 C56 111.2(6) . . ?
N8 C55 C60 111.7(6) . . ?
C56 C55 H55 107.9 . . ?
C60 C55 H55 107.9 . . ?
C60 C55 C56 110.0(6) . . ?
C55 C56 H56A 109.3 . . ?
C55 C56 H56B 109.3 . . ?
C55 C56 C57 111.5(6) . . ?
H56A C56 H56B 108.0 . . ?
C57 C56 H56A 109.3 . . ?
C57 C56 H56B 109.3 . . ?
C56 C57 H57A 109.3 . . ?
C56 C57 H57B 109.3 . . ?
H57A C57 H57B 107.9 . . ?
C58 C57 C56 111.7(7) . . ?
C58 C57 H57A 109.3 . . ?
C58 C57 H57B 109.3 . . ?
C57 C58 H58A 110.1 . . ?
C57 C58 H58B 110.1 . . ?
C57 C58 C59 107.8(8) . . ?
H58A C58 H58B 108.5 . . ?
C59 C58 H58A 110.1 . . ?
C59 C58 H58B 110.1 . . ?
C58 C59 H59A 109.8 . . ?
C58 C59 H59B 109.8 . . ?
C58 C59 C60 109.3(9) . . ?
H59A C59 H59B 108.3 . . ?
C60 C59 H59A 109.8 . . ?
C60 C59 H59B 109.8 . . ?
C55 C60 C59 109.0(8) . . ?
C55 C60 H60A 109.9 . . ?
C55 C60 H60B 109.9 . . ?
C59 C60 H60A 109.9 . . ?
C59 C60 H60B 109.9 . . ?
H60A C60 H60B 108.3 . . ?
N9 C61 Se5 126.1(4) . . ?
N9 C61 N10 107.4(5) . . ?
N10 C61 Se5 126.5(4) . . ?
N9 C62 H62 126.9 . . ?
C63 C62 N9 106.2(5) . . ?
C63 C62 H62 126.9 . . ?
N10 C63 H63 126.1 . . ?
C62 C63 N10 107.8(5) . . ?
C62 C63 H63 126.1 . . ?
N9 C64 H64 107.9 . . ?
N9 C64 C65 110.5(5) . . ?
N9 C64 C69 112.2(5) . . ?
C65 C64 H64 107.9 . . ?
C69 C64 H64 107.9 . . ?
C69 C64 C65 110.5(6) . . ?
C64 C65 H65A 109.1 . . ?
C64 C65 H65B 109.1 . . ?
C64 C65 C66 112.6(7) . . ?
H65A C65 H65B 107.8 . . ?
C66 C65 H65A 109.1 . . ?
C66 C65 H65B 109.1 . . ?
C65 C66 H66A 109.2 . . ?
C65 C66 H66B 109.2 . . ?
H66A C66 H66B 107.9 . . ?
C67 C66 C65 112.1(8) . . ?
C67 C66 H66A 109.2 . . ?
C67 C66 H66B 109.2 . . ?
C66 C67 H67A 108.8 . . ?
C66 C67 H67B 108.8 . . ?
C66 C67 C68 114.0(8) . . ?
H67A C67 H67B 107.7 . . ?
C68 C67 H67A 108.8 . . ?
C68 C67 H67B 108.8 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 C69 110.6(6) . . ?
H68A C68 H68B 108.1 . . ?
C69 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
C64 C69 C68 110.8(6) . . ?
C64 C69 H69A 109.5 . . ?
C64 C69 H69B 109.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 108.1 . . ?
N10 C70 H70 107.6 . . ?
N10 C70 C71 109.9(5) . . ?
N10 C70 C75 112.0(5) . . ?
C71 C70 H70 107.6 . . ?
C75 C70 H70 107.6 . . ?
C75 C70 C71 111.9(6) . . ?
C70 C71 H71A 109.6 . . ?
C70 C71 H71B 109.6 . . ?
C70 C71 C72 110.2(6) . . ?
H71A C71 H71B 108.1 . . ?
C72 C71 H71A 109.6 . . ?
C72 C71 H71B 109.6 . . ?
C71 C72 H72A 109.1 . . ?
C71 C72 H72B 109.1 . . ?
H72A C72 H72B 107.8 . . ?
C73 C72 C71 112.5(6) . . ?
C73 C72 H72A 109.1 . . ?
C73 C72 H72B 109.1 . . ?
C72 C73 H73A 109.7 . . ?
C72 C73 H73B 109.7 . . ?
C72 C73 C74 109.9(6) . . ?
H73A C73 H73B 108.2 . . ?
C74 C73 H73A 109.7 . . ?
C74 C73 H73B 109.7 . . ?
C73 C74 H74A 109.4 . . ?
C73 C74 H74B 109.4 . . ?
H74A C74 H74B 108.0 . . ?
C75 C74 C73 111.3(6) . . ?
C75 C74 H74A 109.4 . . ?
C75 C74 H74B 109.4 . . ?
C70 C75 H75A 109.5 . . ?
C70 C75 H75B 109.5 . . ?
C74 C75 C70 110.7(6) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 108.1 . . ?
Cl1 C76 H76A 109.9 . . ?
Cl1 C76 H76B 109.9 . . ?
Cl2 C76 Cl1 108.9(6) . . ?
Cl2 C76 H76A 109.9 . . ?
Cl2 C76 H76B 109.9 . . ?
H76A C76 H76B 108.3 . . ?
O1 N11 O2 116.6(7) . . ?
O3 N11 O1 120.7(7) . . ?
O3 N11 O2 122.7(6) . . ?
O4 N12 O5 125.9(6) . . ?
O4 N12 O6 123.9(5) . . ?
O6 N12 O5 110.2(6) . . ?
Cl3A C77A Cl4A 114.0(6) . . ?
Cl3A C77A H77B 108.8 . . ?
Cl3A C77A H77A 108.8 . . ?
Cl4A C77A H77B 108.8 . . ?
Cl4A C77A H77A 108.8 . . ?
H77B C77A H77A 107.6 . . ?
Cl3B C77B H77C 109.3 . . ?
Cl3B C77B H77D 109.3 . . ?
Cl4B C77B Cl3B 111.7(11) . . ?
Cl4B C77B H77C 109.3 . . ?
Cl4B C77B H77D 109.3 . . ?
H77C C77B H77D 107.9 . . ?

_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.822
_oxdiff_exptl_absorpt_empirical_full_min 0.528

# start Validation Reply Form
_vrf_PLAT973_fn021c              
;
PROBLEM: Check Calcd Positive Resid. Density on       Ag1       2.44 eA-3  
RESPONSE: Due to lower diffraction quality, the crystal was measured using
CuK\a radiation, causing extra electron density (absorption) peaks in the
close vicinity of the heavy atoms.
;
####################################################################### 
# 
# 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_fn013b_sq
_database_code_depnum_ccdc_archive 'CCDC 1837519'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-05-30 downloaded from the CCDC.
;
_audit_creation_date             2017-09-22
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C54 H72 Ag N4 Se2, C H Cl3, N O3'
_chemical_formula_sum            'C55 H73 Ag Cl3 N5 O3 Se2'
_chemical_formula_weight         1224.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C55 H73 Ag Cl3 N5 O3 Se2'
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'
Ag Ag 0.1306 4.2820 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   16.1058(6)
_cell_length_b                   23.5607(6)
_cell_length_c                   19.0856(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.665(4)
_cell_angle_gamma                90
_cell_volume                     6776.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22585
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      75.1000
_cell_measurement_theta_min      2.9000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.999
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2512
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -15 0 0.0420
-1 15 0 0.0060
10 -3 -6 0.0783
0 3 -11 0.0119
1 -2 11 0.0386
6 5 6 0.0543
-8 -9 -1 0.0683
-10 -1 5 0.0569

_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.048
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0119 -15.0065 -0.0126 -0.7715 -0.0685 -0.6112
-1.0119 15.0065 0.0126 0.7715 0.0685 0.6112
9.9917 -3.0063 -6.0030 -0.8059 -0.0731 0.5671
-0.0008 3.0056 -11.0040 0.1469 -0.9146 0.2875
0.9987 -2.0059 11.0051 -0.1668 0.9683 -0.1808
5.9875 4.9950 6.0098 -0.1693 0.8262 0.5119
-7.9824 -8.9970 -1.0109 0.1123 -0.5229 -0.8846
-9.9880 -0.9948 4.9989 0.6185 -0.0427 -0.7327

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1017
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            97436
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.822
_diffrn_reflns_theta_min         2.932
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  31.00   1.00   10.00    --  -41.80  63.00-106.00  102
  2  ω   -114.00 -12.00   1.00   10.00    --  -41.80 -63.00 116.00  102
  3  ω     80.00 178.00   1.00   30.00    --  109.13  63.00-106.00   98
  4  ω     37.00 139.00   1.00   30.00    --  109.13 -63.00 116.00  102
  5  ω     12.00 114.00   1.00   10.00    --   41.80  63.00-106.00  102
  6  ω     23.00  98.00   1.00   10.00    --   41.80-125.00 -30.00   75
  7  ω     23.00  98.00   1.00   10.00    --   41.80-125.00  60.00   75
  8  ω     36.00 135.00   1.00   30.00    --  109.13 -45.00-120.00   99
  9  ω     80.00 178.00   1.00   30.00    --  109.13  61.00-150.00   98
 10  ω     94.00 178.00   1.00   30.00    --  109.13 125.00  90.00   84
 11  ω     81.00 178.00   1.00   30.00    --  109.13  30.00-180.00   97
 12  ω   -116.00 -17.00   1.00   10.00    --  -41.80 -38.00 150.00   99
 13  ω   -118.00  -9.00   1.00   10.00    --  -41.80 -77.00  30.00  109
 14  ω   -116.00 -17.00   1.00   10.00    --  -41.80 -38.00 -30.00   99
 15  ω   -118.00  -9.00   1.00   10.00    --  -41.80 -77.00 -60.00  109
 16  ω      1.00  83.00   1.00   10.00    --   41.80 -99.00 120.00   82
 17  ω     26.00  96.00   1.00   30.00    --  109.13 -94.00  60.00   70
 18  ω     56.00 178.00   1.00   30.00    --  109.13  15.00  60.00  122
 19  ω     36.00 121.00   1.00   30.00    --  109.13-125.00 -60.00   85
 20  ω     81.00 178.00   1.00   30.00    --  109.13  30.00 120.00   97
 21  ω     81.00 178.00   1.00   30.00    --  109.13  30.00 -30.00   97
 22  ω   -118.00 -68.00   1.00   10.00    --  -41.80 -77.00  90.00   50
 23  ω   -118.00 -88.00   1.00   10.00    --  -41.80 -77.00-150.00   30
 24  ω   -116.00 -17.00   1.00   10.00    --  -41.80 -38.00 -60.00   99
 25  ω   -116.00 -17.00   1.00   10.00    --  -41.80 -38.00  90.00   99
 26  ω    -30.00  70.00   1.00   10.00    --   41.80 -57.00   0.00  100
 27  ω     80.00 105.00   1.00   30.00    --  109.13  61.00 120.00   25
 28  ω     80.00 178.00   1.00   30.00    --  109.13  61.00  60.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0668643000
_diffrn_orient_matrix_UB_12      0.0469047000
_diffrn_orient_matrix_UB_13      -0.0005380000
_diffrn_orient_matrix_UB_21      0.0461485000
_diffrn_orient_matrix_UB_22      0.0076016000
_diffrn_orient_matrix_UB_23      0.0851862000
_diffrn_orient_matrix_UB_31      0.0619437000
_diffrn_orient_matrix_UB_32      0.0449206000
_diffrn_orient_matrix_UB_33      -0.0138650000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9767
_reflns_number_total             13798
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.144
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         13798
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0632
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0790P)²+13.5676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.1832
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C39) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3.a Ternary CH refined with riding coordinates:
 C25(H25), C10(H10), C52(H52), C40(H40), C55(H55), C13(H13), C49(H49),
 C22(H22), C37(H37)
3.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C20(H20), C2(H2), C29(H29), C34(H34), C6(H6), C19(H19), C3(H3),
 C18(H18), C7(H7), C8(H8), C33(H33), C35(H35), C46(H46), C47(H47), C45(H45)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C26(H26A,H26B,H26C), C15(H15A,H15B,H15C), C14(H14A,H14B,
 H14C), C12(H12A,H12B,H12C), C27(H27A,H27B,H27C), C39(H39A,H39B,H39C), C42(H42A,
 H42B,H42C), C41(H41A,H41B,H41C), C51(H51A,H51B,H51C), C50(H50A,H50B,H50C),
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C38(H38A,H38B,H38C), C24(H24A,H24B,
 H24C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ag1 Ag 0.25240(3) 0.62072(2) 0.27651(2) 0.03632(12) Uani 1 1 d . . . . .
Se1 Se 0.13064(4) 0.55801(2) 0.20301(3) 0.03479(15) Uani 1 1 d . . . . .
Se2 Se 0.36877(4) 0.68304(3) 0.35797(5) 0.0636(3) Uani 1 1 d . . . . .
N4 N 0.4839(3) 0.62074(17) 0.2950(2) 0.0303(9) Uani 1 1 d . . . . .
C1 C 0.0394(4) 0.5796(2) 0.2362(3) 0.0305(11) Uani 1 1 d . . . . .
N3 N 0.5442(3) 0.69478(16) 0.3606(2) 0.0270(9) Uani 1 1 d . . . . .
N2 N 0.0295(3) 0.62563(17) 0.2754(2) 0.0325(10) Uani 1 1 d . . . . .
N1 N -0.0367(3) 0.54954(16) 0.2209(2) 0.0285(9) Uani 1 1 d . . . . .
C16 C 0.0900(3) 0.6727(2) 0.3009(3) 0.0308(11) Uani 1 1 d . . . . .
C43 C 0.4207(3) 0.5796(2) 0.2498(3) 0.0338(12) Uani 1 1 d . . . . .
C30 C 0.5703(3) 0.6241(2) 0.2952(3) 0.0300(11) Uani 1 1 d . . . . .
H30 H 0.5978 0.5990 0.2710 0.036 Uiso 1 1 calc R . . . .
C28 C 0.4691(4) 0.6638(2) 0.3357(3) 0.0343(11) Uani 1 1 d . . . . .
C9 C -0.0940(3) 0.5027(2) 0.0995(3) 0.0313(11) Uani 1 1 d . . . . .
C4 C -0.0565(3) 0.4978(2) 0.1772(3) 0.0278(10) Uani 1 1 d . . . . .
C31 C 0.5562(3) 0.7471(2) 0.4029(3) 0.0294(10) Uani 1 1 d . . . . .
C32 C 0.5989(4) 0.7449(2) 0.4800(3) 0.0316(11) Uani 1 1 d . . . . .
C5 C -0.0368(4) 0.4467(2) 0.2161(3) 0.0309(11) Uani 1 1 d . . . . .
C20 C 0.1908(4) 0.7257(2) 0.4008(3) 0.0401(13) Uani 1 1 d . . . . .
H20 H 0.2241 0.7306 0.4525 0.048 Uiso 1 1 calc R . . . .
C2 C -0.0936(4) 0.5765(2) 0.2502(3) 0.0365(12) Uani 1 1 d . . . . .
H2 H -0.1508 0.5639 0.2469 0.044 Uiso 1 1 calc R . . . .
C29 C 0.6073(3) 0.6705(2) 0.3367(3) 0.0283(10) Uani 1 1 d . . . . .
H29 H 0.6662 0.6838 0.3474 0.034 Uiso 1 1 calc R . . . .
C34 C 0.5840(4) 0.8465(2) 0.4809(3) 0.0442(14) Uani 1 1 d . . . . .
H34 H 0.5943 0.8810 0.5083 0.053 Uiso 1 1 calc R . . . .
C6 C -0.0569(4) 0.3977(2) 0.1726(3) 0.0357(12) Uani 1 1 d . . . . .
H6 H -0.0453 0.3617 0.1967 0.043 Uiso 1 1 calc R . . . .
C36 C 0.5247(4) 0.7968(2) 0.3638(3) 0.0430(14) Uani 1 1 d . . . . .
C17 C 0.0897(4) 0.7144(2) 0.2484(3) 0.0357(12) Uani 1 1 d . . . . .
C19 C 0.1937(4) 0.7668(2) 0.3505(3) 0.0415(13) Uani 1 1 d . . . . .
H19 H 0.2308 0.7990 0.3676 0.050 Uiso 1 1 calc R . . . .
C3 C -0.0523(4) 0.6239(2) 0.2841(3) 0.0353(12) Uani 1 1 d . . . . .
H3 H -0.0750 0.6511 0.3094 0.042 Uiso 1 1 calc R . . . .
C18 C 0.1432(4) 0.7616(2) 0.2754(4) 0.0434(14) Uani 1 1 d . . . . .
H18 H 0.1451 0.7907 0.2416 0.052 Uiso 1 1 calc R . . . .
C7 C -0.0936(4) 0.4000(2) 0.0951(3) 0.0377(12) Uani 1 1 d . . . . .
H7 H -0.1060 0.3660 0.0666 0.045 Uiso 1 1 calc R . . . .
C8 C -0.1121(4) 0.4523(2) 0.0593(3) 0.0370(12) Uani 1 1 d . . . . .
H8 H -0.1377 0.4535 0.0062 0.044 Uiso 1 1 calc R . . . .
C21 C 0.1397(4) 0.6770(2) 0.3769(3) 0.0374(12) Uani 1 1 d . . . . .
C33 C 0.6127(4) 0.7958(2) 0.5184(3) 0.0389(13) Uani 1 1 d . . . . .
H33 H 0.6423 0.7960 0.5711 0.047 Uiso 1 1 calc R . . . .
C48 C 0.4111(4) 0.5286(2) 0.2821(3) 0.0372(12) Uani 1 1 d . . . . .
C44 C 0.3785(4) 0.5927(3) 0.1740(3) 0.0399(13) Uani 1 1 d . . . . .
Cl3 Cl 0.06009(12) 0.26922(7) 0.12474(11) 0.0611(4) Uani 1 1 d . . . . .
Cl2 Cl 0.21583(13) 0.28413(7) 0.08389(10) 0.0619(5) Uani 1 1 d . . . . .
C35 C 0.5414(5) 0.8475(2) 0.4059(4) 0.0498(16) Uani 1 1 d . . . . .
H35 H 0.5225 0.8827 0.3812 0.060 Uiso 1 1 calc R . . . .
C46 C 0.3138(4) 0.4990(3) 0.1605(4) 0.0559(18) Uani 1 1 d . . . . .
H46 H 0.2774 0.4706 0.1292 0.067 Uiso 1 1 calc R . . . .
Cl1 Cl 0.19107(15) 0.35375(8) 0.19916(11) 0.0727(5) Uani 1 1 d . . . . .
C25 C 0.0308(4) 0.7097(2) 0.1673(3) 0.0456(14) Uani 1 1 d . . . . .
H25 H 0.0216 0.6683 0.1552 0.055 Uiso 1 1 calc R . . . .
C11 C -0.2137(4) 0.5733(3) 0.0393(3) 0.0463(15) Uani 1 1 d . . . . .
H11A H -0.2486 0.5437 0.0055 0.069 Uiso 1 1 calc GR . . . .
H11B H -0.2266 0.6101 0.0140 0.069 Uiso 1 1 calc GR . . . .
H11C H -0.2293 0.5744 0.0845 0.069 Uiso 1 1 calc GR . . . .
C10 C -0.1149(4) 0.5600(2) 0.0610(3) 0.0395(13) Uani 1 1 d . . . . .
H10 H -0.0814 0.5894 0.0980 0.047 Uiso 1 1 calc R . . . .
C52 C 0.3902(4) 0.6488(3) 0.1397(3) 0.0478(15) Uani 1 1 d . . . . .
H52 H 0.4285 0.6729 0.1819 0.057 Uiso 1 1 calc R . . . .
C40 C 0.6273(5) 0.6896(2) 0.5218(3) 0.0470(15) Uani 1 1 d . . . . .
H40 H 0.6163 0.6578 0.4849 0.056 Uiso 1 1 calc R . . . .
C26 C -0.0602(5) 0.7356(3) 0.1542(4) 0.0616(19) Uani 1 1 d . . . . .
H26A H -0.0872 0.7170 0.1868 0.092 Uiso 1 1 calc GR . . . .
H26B H -0.0982 0.7302 0.1018 0.092 Uiso 1 1 calc GR . . . .
H26C H -0.0537 0.7763 0.1656 0.092 Uiso 1 1 calc GR . . . .
C55 C 0.1743(5) 0.2859(3) 0.1574(4) 0.0491(15) Uani 1 1 d . . . . .
H55 H 0.2069 0.2573 0.1960 0.059 Uiso 1 1 calc R . . . .
C47 C 0.3553(4) 0.4883(3) 0.2355(4) 0.0536(17) Uani 1 1 d . . . . .
H47 H 0.3459 0.4531 0.2558 0.064 Uiso 1 1 calc R . . . .
C13 C 0.0042(4) 0.4438(2) 0.3008(3) 0.0403(13) Uani 1 1 d . . . . .
H13 H 0.0034 0.4830 0.3206 0.048 Uiso 1 1 calc R . . . .
C49 C 0.4572(4) 0.5145(2) 0.3647(3) 0.0427(14) Uani 1 1 d . . . . .
H49 H 0.4873 0.5498 0.3906 0.051 Uiso 1 1 calc R . . . .
C22 C 0.1389(5) 0.6309(3) 0.4329(3) 0.0507(16) Uani 1 1 d . . . . .
H22 H 0.0953 0.6010 0.4058 0.061 Uiso 1 1 calc R . . . .
C15 C -0.0470(5) 0.4059(3) 0.3349(4) 0.0541(17) Uani 1 1 d . . . . .
H15A H -0.1090 0.4183 0.3183 0.081 Uiso 1 1 calc GR . . . .
H15B H -0.0209 0.4082 0.3897 0.081 Uiso 1 1 calc GR . . . .
H15C H -0.0442 0.3666 0.3190 0.081 Uiso 1 1 calc GR . . . .
C14 C 0.1013(5) 0.4247(4) 0.3255(4) 0.068(2) Uani 1 1 d . . . . .
H14A H 0.1039 0.3853 0.3097 0.103 Uiso 1 1 calc GR . . . .
H14B H 0.1286 0.4273 0.3801 0.103 Uiso 1 1 calc GR . . . .
H14C H 0.1336 0.4492 0.3023 0.103 Uiso 1 1 calc GR . . . .
C45 C 0.3240(4) 0.5500(3) 0.1299(4) 0.0539(18) Uani 1 1 d . . . . .
H45 H 0.2937 0.5565 0.0779 0.065 Uiso 1 1 calc R . . . .
C37 C 0.4786(5) 0.7981(3) 0.2794(4) 0.0601(18) Uani 1 1 d . U . . .
H37 H 0.4651 0.7581 0.2617 0.072 Uiso 1 1 calc R . . . .
C12 C -0.0852(5) 0.5640(3) -0.0062(4) 0.0562(18) Uani 1 1 d . . . . .
H12A H -0.0206 0.5592 0.0105 0.084 Uiso 1 1 calc GR . . . .
H12B H -0.1015 0.6012 -0.0300 0.084 Uiso 1 1 calc GR . . . .
H12C H -0.1142 0.5341 -0.0422 0.084 Uiso 1 1 calc GR . . . .
C27 C 0.0707(5) 0.7354(3) 0.1140(4) 0.0620(19) Uani 1 1 d . . . . .
H27A H 0.0832 0.7757 0.1260 0.093 Uiso 1 1 calc GR . . . .
H27B H 0.0288 0.7317 0.0625 0.093 Uiso 1 1 calc GR . . . .
H27C H 0.1259 0.7156 0.1189 0.093 Uiso 1 1 calc GR . . . .
C39 C 0.3906(7) 0.8307(4) 0.2563(5) 0.097(3) Uani 1 1 d . U . . .
H39A H 0.3546 0.8162 0.2844 0.145 Uiso 1 1 calc GR . . . .
H39B H 0.3584 0.8256 0.2026 0.145 Uiso 1 1 calc GR . . . .
H39C H 0.4025 0.8712 0.2672 0.145 Uiso 1 1 calc GR . . . .
C42 C 0.7236(6) 0.6898(3) 0.5708(5) 0.081(3) Uani 1 1 d . U . . .
H42A H 0.7602 0.6949 0.5398 0.122 Uiso 1 1 calc GR . . . .
H42B H 0.7386 0.6536 0.5976 0.122 Uiso 1 1 calc GR . . . .
H42C H 0.7347 0.7209 0.6070 0.122 Uiso 1 1 calc GR . . . .
C41 C 0.5725(8) 0.6800(4) 0.5712(6) 0.098(3) Uani 1 1 d . U . . .
H41A H 0.5752 0.7138 0.6017 0.147 Uiso 1 1 calc GR . . . .
H41B H 0.5962 0.6473 0.6040 0.147 Uiso 1 1 calc GR . . . .
H41C H 0.5107 0.6725 0.5397 0.147 Uiso 1 1 calc GR . . . .
C51 C 0.5282(5) 0.4696(3) 0.3743(4) 0.0580(17) Uani 1 1 d . . . . .
H51A H 0.5008 0.4351 0.3472 0.087 Uiso 1 1 calc GR . . . .
H51B H 0.5571 0.4608 0.4277 0.087 Uiso 1 1 calc GR . . . .
H51C H 0.5725 0.4839 0.3543 0.087 Uiso 1 1 calc GR . . . .
C50 C 0.3920(5) 0.4954(3) 0.4022(4) 0.0651(19) Uani 1 1 d . . . . .
H50A H 0.3497 0.5260 0.3992 0.098 Uiso 1 1 calc GR . . . .
H50B H 0.4247 0.4862 0.4548 0.098 Uiso 1 1 calc GR . . . .
H50C H 0.3598 0.4617 0.3765 0.098 Uiso 1 1 calc GR . . . .
C53 C 0.4384(7) 0.6430(4) 0.0859(5) 0.084(3) Uani 1 1 d . . . . .
H53A H 0.4976 0.6272 0.1120 0.125 Uiso 1 1 calc GR . . . .
H53B H 0.4439 0.6803 0.0654 0.125 Uiso 1 1 calc GR . . . .
H53C H 0.4052 0.6175 0.0450 0.125 Uiso 1 1 calc GR . . . .
C54 C 0.3031(7) 0.6800(5) 0.1061(7) 0.121(5) Uani 1 1 d . . . . .
H54A H 0.2661 0.6608 0.0602 0.181 Uiso 1 1 calc GR . . . .
H54B H 0.3145 0.7191 0.0943 0.181 Uiso 1 1 calc GR . . . .
H54C H 0.2721 0.6805 0.1421 0.181 Uiso 1 1 calc GR . . . .
C38 C 0.5405(8) 0.8224(5) 0.2438(6) 0.114(4) Uani 1 1 d . U . . .
H38A H 0.5514 0.8626 0.2573 0.172 Uiso 1 1 calc GR . . . .
H38B H 0.5136 0.8189 0.1892 0.172 Uiso 1 1 calc GR . . . .
H38C H 0.5968 0.8016 0.2615 0.172 Uiso 1 1 calc GR . . . .
C24 C 0.1157(8) 0.6511(4) 0.4967(5) 0.099(3) Uani 1 1 d . U . . .
H24A H 0.1583 0.6802 0.5241 0.149 Uiso 1 1 calc GR . . . .
H24B H 0.1176 0.6192 0.5302 0.149 Uiso 1 1 calc GR . . . .
H24C H 0.0558 0.6673 0.4782 0.149 Uiso 1 1 calc GR . . . .
C23 C 0.2295(9) 0.6034(5) 0.4677(7) 0.132(4) Uani 1 1 d . U . . .
H23A H 0.2741 0.6327 0.4903 0.198 Uiso 1 1 calc GR . . . .
H23B H 0.2447 0.5833 0.4290 0.198 Uiso 1 1 calc GR . . . .
H23C H 0.2282 0.5765 0.5064 0.198 Uiso 1 1 calc GR . . . .
O1 O 0.2803(5) 0.2071(2) 0.2928(3) 0.089(2) Uani 1 1 d . . . . .
N5 N 0.2720(3) 0.1572(2) 0.2707(2) 0.0363(10) Uani 1 1 d . . . . .
O3 O 0.2295(3) 0.1496(2) 0.2042(3) 0.0583(12) Uani 1 1 d . . . . .
O2 O 0.3077(4) 0.1196(2) 0.3149(3) 0.0713(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Se1 2.4606(6) . ?
Ag1 Se2 2.4555(7) . ?
Se1 C1 1.865(5) . ?
Se2 C28 1.867(5) . ?
N4 C43 1.450(6) . ?
N4 C30 1.393(6) . ?
N4 C28 1.349(6) . ?
C1 N2 1.357(6) . ?
C1 N1 1.356(6) . ?
N3 C28 1.347(7) . ?
N3 C31 1.448(6) . ?
N3 C29 1.376(6) . ?
N2 C16 1.442(6) . ?
N2 C3 1.386(7) . ?
N1 C4 1.447(6) . ?
N1 C2 1.384(7) . ?
C16 C17 1.403(8) . ?
C16 C21 1.391(8) . ?
C43 C48 1.383(8) . ?
C43 C44 1.399(8) . ?
C30 C29 1.358(7) . ?
C9 C4 1.395(7) . ?
C9 C8 1.388(7) . ?
C9 C10 1.518(7) . ?
C4 C5 1.391(7) . ?
C31 C32 1.388(7) . ?
C31 C36 1.385(7) . ?
C32 C33 1.381(7) . ?
C32 C40 1.512(7) . ?
C5 C6 1.391(7) . ?
C5 C13 1.517(7) . ?
C20 C19 1.375(8) . ?
C20 C21 1.391(8) . ?
C2 C3 1.343(7) . ?
C34 C33 1.386(8) . ?
C34 C35 1.352(9) . ?
C6 C7 1.387(8) . ?
C36 C35 1.412(8) . ?
C36 C37 1.516(9) . ?
C17 C18 1.388(8) . ?
C17 C25 1.507(8) . ?
C19 C18 1.382(8) . ?
C7 C8 1.388(8) . ?
C21 C22 1.528(8) . ?
C48 C47 1.391(7) . ?
C48 C49 1.523(8) . ?
C44 C52 1.515(9) . ?
C44 C45 1.405(8) . ?
Cl3 C55 1.765(7) . ?
Cl2 C55 1.756(7) . ?
C46 C47 1.373(10) . ?
C46 C45 1.370(10) . ?
Cl1 C55 1.763(7) . ?
C25 C26 1.525(9) . ?
C25 C27 1.509(9) . ?
C11 C10 1.528(8) . ?
C10 C12 1.522(9) . ?
C52 C53 1.497(10) . ?
C52 C54 1.512(10) . ?
C40 C42 1.502(10) . ?
C40 C41 1.520(11) . ?
C13 C15 1.510(9) . ?
C13 C14 1.534(9) . ?
C49 C51 1.522(9) . ?
C49 C50 1.533(9) . ?
C22 C24 1.473(10) . ?
C22 C23 1.518(13) . ?
C37 C39 1.534(11) . ?
C37 C38 1.504(12) . ?
O1 N5 1.240(6) . ?
N5 O3 1.225(6) . ?
N5 O2 1.218(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se2 Ag1 Se1 175.34(3) . . ?
C1 Se1 Ag1 101.96(15) . . ?
C28 Se2 Ag1 103.85(16) . . ?
C30 N4 C43 122.0(4) . . ?
C28 N4 C43 128.1(4) . . ?
C28 N4 C30 109.6(4) . . ?
N2 C1 Se1 131.7(4) . . ?
N1 C1 Se1 123.0(4) . . ?
N1 C1 N2 105.3(4) . . ?
C28 N3 C31 125.7(4) . . ?
C28 N3 C29 109.4(4) . . ?
C29 N3 C31 124.8(4) . . ?
C1 N2 C16 127.1(4) . . ?
C1 N2 C3 110.1(4) . . ?
C3 N2 C16 122.7(4) . . ?
C1 N1 C4 124.3(4) . . ?
C1 N1 C2 110.4(4) . . ?
C2 N1 C4 125.2(4) . . ?
C17 C16 N2 117.8(5) . . ?
C21 C16 N2 118.6(5) . . ?
C21 C16 C17 123.3(5) . . ?
C48 C43 N4 118.8(5) . . ?
C48 C43 C44 124.3(5) . . ?
C44 C43 N4 116.7(5) . . ?
C29 C30 N4 106.2(4) . . ?
N4 C28 Se2 131.0(4) . . ?
N3 C28 Se2 122.0(4) . . ?
N3 C28 N4 107.0(4) . . ?
C4 C9 C10 121.8(5) . . ?
C8 C9 C4 116.5(5) . . ?
C8 C9 C10 121.8(5) . . ?
C9 C4 N1 117.9(4) . . ?
C5 C4 N1 117.4(4) . . ?
C5 C4 C9 124.7(4) . . ?
C32 C31 N3 118.5(4) . . ?
C36 C31 N3 117.9(5) . . ?
C36 C31 C32 123.6(5) . . ?
C31 C32 C40 122.4(4) . . ?
C33 C32 C31 117.2(5) . . ?
C33 C32 C40 120.4(5) . . ?
C4 C5 C6 116.1(5) . . ?
C4 C5 C13 122.5(4) . . ?
C6 C5 C13 121.4(5) . . ?
C19 C20 C21 120.9(5) . . ?
C3 C2 N1 106.9(5) . . ?
C30 C29 N3 107.8(4) . . ?
C35 C34 C33 120.9(5) . . ?
C7 C6 C5 121.6(5) . . ?
C31 C36 C35 116.7(5) . . ?
C31 C36 C37 122.6(5) . . ?
C35 C36 C37 120.7(5) . . ?
C16 C17 C25 121.5(5) . . ?
C18 C17 C16 116.8(5) . . ?
C18 C17 C25 121.6(5) . . ?
C20 C19 C18 120.6(5) . . ?
C2 C3 N2 107.3(4) . . ?
C19 C18 C17 121.2(5) . . ?
C6 C7 C8 119.8(5) . . ?
C7 C8 C9 121.3(5) . . ?
C16 C21 C22 122.3(5) . . ?
C20 C21 C16 117.3(5) . . ?
C20 C21 C22 120.4(5) . . ?
C32 C33 C34 120.8(5) . . ?
C43 C48 C47 117.2(6) . . ?
C43 C48 C49 124.0(5) . . ?
C47 C48 C49 118.8(6) . . ?
C43 C44 C52 123.4(5) . . ?
C43 C44 C45 115.8(6) . . ?
C45 C44 C52 120.8(6) . . ?
C34 C35 C36 120.8(6) . . ?
C45 C46 C47 121.3(6) . . ?
C17 C25 C26 111.1(5) . . ?
C17 C25 C27 113.4(6) . . ?
C27 C25 C26 110.0(5) . . ?
C9 C10 C11 110.2(5) . . ?
C9 C10 C12 112.4(5) . . ?
C12 C10 C11 111.5(5) . . ?
C53 C52 C44 112.9(6) . . ?
C53 C52 C54 112.4(7) . . ?
C54 C52 C44 111.7(6) . . ?
C32 C40 C41 108.8(6) . . ?
C42 C40 C32 112.3(6) . . ?
C42 C40 C41 108.2(7) . . ?
Cl2 C55 Cl3 110.8(4) . . ?
Cl2 C55 Cl1 110.0(4) . . ?
Cl1 C55 Cl3 109.7(3) . . ?
C46 C47 C48 120.5(7) . . ?
C5 C13 C14 110.7(5) . . ?
C15 C13 C5 112.8(5) . . ?
C15 C13 C14 110.3(5) . . ?
C48 C49 C50 112.5(5) . . ?
C51 C49 C48 110.3(5) . . ?
C51 C49 C50 110.4(6) . . ?
C24 C22 C21 114.6(6) . . ?
C24 C22 C23 105.1(8) . . ?
C23 C22 C21 111.5(6) . . ?
C46 C45 C44 121.0(6) . . ?
C36 C37 C39 111.8(6) . . ?
C38 C37 C36 109.5(7) . . ?
C38 C37 C39 111.9(8) . . ?
O3 N5 O1 116.4(5) . . ?
O2 N5 O1 119.1(5) . . ?
O2 N5 O3 124.5(5) . . ?

_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 5.243
_oxdiff_exptl_absorpt_empirical_full_min 0.445
