# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_A508
_database_code_depnum_ccdc_archive 'CCDC 1939472'
loop_
_audit_author_name
_audit_author_address
'Sergey Belyakov'
;Latvian Institute of Organic Synthesis
Latvia
;
_audit_update_record             
;
2019-07-09 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_audit_creation_date             2019-02-04
_audit_creation_method           
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_chemical_formula_moiety         'C24 H27 N O2 Pt Se'
_chemical_formula_sum            'C24 H27 N O2 Pt Se'
_chemical_formula_weight         635.52
_chemical_oxdiff_formula         'C96 H108 N4 O8 Pt4 Se4 '
_chemical_oxdiff_usercomment     'from Pavel (A-508)'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -4.33214 7.24634 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Se -0.79210 1.18296 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720
43.81630 2.84089994431
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   17.13173(12)
_cell_length_b                   5.77152(5)
_cell_length_c                   23.0206(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.0499(8)
_cell_angle_gamma                90
_cell_volume                     2176.15(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19115
_cell_measurement_temperature    160.0(1)
_cell_measurement_theta_max      77.0060
_cell_measurement_theta_min      3.9980
_exptl_absorpt_coefficient_mu    14.126
_exptl_absorpt_correction_T_max  0.91074
_exptl_absorpt_correction_T_min  0.69413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.9397
_exptl_crystal_F_000             1224
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25259
_diffrn_reflns_theta_full        77.1883
_diffrn_reflns_theta_max         77.19
_diffrn_reflns_theta_min         4.02
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.9978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     10.00  49.00   0.50    3.40    --   49.66 -97.00   1.00   78
  2  ω     68.00  95.00   0.50    3.40    --  105.75 -97.00   1.00   54
  3  ω     78.00 129.00   0.50    3.40    --  105.75 -84.00   6.18  102
  4  ω     72.00 108.00   0.50    3.40    --  105.75 -94.00 -30.00   72
  5  ω     84.00 110.00   0.50    3.40    --  105.75-100.00-110.58   52
  6  ω     81.00 107.00   0.50    3.40    --  105.75 -94.00-150.00   52
  7  ω     73.00 100.00   0.50    3.40    --  105.75 -77.00-180.00   54
  8  ω     68.00  95.00   0.50    3.40    --  105.75 -77.00-150.00   54
  9  ω     58.00 100.00   0.50    3.40    --  105.75 -77.00 -90.00   84
 10  ω     35.00  71.00   0.50    3.40    --  105.75 -61.00 -90.00   72
 11  ω     36.00  63.00   0.50    3.40    --  105.75-100.00-110.58   54
 12  ω     35.00  70.00   0.50    3.40    --  105.75 -61.00 -60.00   70
 13  ω     40.00  66.00   0.50    3.40    --  105.75 -84.00   6.18   52
 14  ω     63.00  89.00   0.50    3.40    --  105.75 -94.00  60.00   52
 15  ω     80.00 114.00   0.50    3.40    --  105.75-125.00  90.00   68
 16  ω     78.00 108.00   0.50    3.40    --  105.75 -94.00 150.00   60
 17  ω     67.00  96.00   0.50    3.40    --  105.75 -77.00  60.00   58
 18  ω     44.00  82.00   0.50    3.40    --  105.75 -77.00  90.00   76
 19  ω     47.00  73.00   0.50    3.40    --  105.75-125.00  90.00   52
 20  ω     44.00  70.00   0.50    3.40    --  105.75 -94.00  90.00   52
 21  ω     40.00  65.00   0.50    3.40    --  105.75 -77.00  30.00   50
 22  ω     35.00  71.00   0.50    3.40    --  105.75 -61.00  30.00   72
 23  ω     35.00  93.00   0.50    3.40    --  105.75 -77.00 120.00  116
 24  ω    113.00 172.00   0.50    3.40    --  105.75  15.00 120.00  118
 25  ω    105.00 175.00   0.50    3.40    --  105.75  97.00 110.00  140
 26  ω    128.00 178.00   0.50    3.40    --  105.75 125.00 150.00  100
 27  ω    113.00 139.00   0.50    3.40    --  105.75  61.00 120.00   52
 28  ω    114.00 141.00   0.50    3.40    --  105.75  15.00 150.00   54
 29  ω    117.00 166.00   0.50    3.40    --  105.75  61.00   0.00   98
 30  ω    143.00 169.00   0.50    3.40    --  105.75 121.00 -49.59   52
 31  ω    137.00 168.00   0.50    3.40    --  105.75  77.00-120.00   62
 32  ω    131.00 178.00   0.50    3.40    --  105.75  45.00-180.00   94
 33  ω    141.00 167.00   0.50    3.40    --  105.75  30.00-120.00   52
 34  ω    116.00 177.00   0.50    3.40    --  105.75  77.00 -30.00  122
 35  ω     98.00 147.00   0.50    3.40    --  105.75 125.00-120.00   98
 36  ω     92.00 117.00   0.50    3.40    --  105.75  77.00-120.00   50
 37  ω    106.00 131.00   0.50    3.40    --  105.75  15.00 -30.00   50
 38  ω     41.00  66.00   0.50    3.40    --  105.75 -77.00-180.00   50
 39  ω     38.00  70.00   0.50    3.40    --  105.75 -61.00-120.00   64
 40  ω     36.00  64.00   0.50    3.40    --  105.75 -94.00 150.00   56
 41  ω    -78.00  20.00   0.50    3.40    --  -49.35  97.00 110.00  196
 42  ω    -72.00 -47.00   0.50    3.40    --  -84.25  97.00 110.00   50
 43  ω   -120.00 -92.00   0.50    3.40    --  -49.35 -77.00 120.00   56
 44  ω   -120.00 -95.00   0.50    3.40    --  -49.35 -77.00 150.00   50
 45  ω   -116.00 -88.00   0.50    3.40    --  -49.35 -77.00  90.00   56
 46  ω   -118.00 -91.00   0.50    3.40    --  -49.35 -77.00  30.00   54
 47  ω   -143.00-118.00   0.50    3.40    --  -84.25 -97.00   1.00   50
 48  ω   -119.00 -88.00   0.50    3.40    --  -49.35 -77.00-150.00   62
 49  ω   -120.00 -95.00   0.50    3.40    --  -49.35 -77.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0058001000
_diffrn_orient_matrix_UB_12      -0.1397439000
_diffrn_orient_matrix_UB_13      0.0581489000
_diffrn_orient_matrix_UB_21      0.0343890000
_diffrn_orient_matrix_UB_22      -0.2083397000
_diffrn_orient_matrix_UB_23      -0.0264528000
_diffrn_orient_matrix_UB_31      0.0873266000
_diffrn_orient_matrix_UB_32      0.0911963000
_diffrn_orient_matrix_UB_33      0.0286463000
_diffrn_oxdiff_digest_frames     
;
012caa8c07169a5a777fdf7c3a18f8a01400028c77a
;
_diffrn_oxdiff_digest_hkl        
;
01436b769e559b351f6fb782eed132482fbddf
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              -21
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                4466
_reflns_number_total             4609
_reflns_odcompleteness_completeness 99.28
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.49
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         3.1917
_refine_diff_density_min         -1.3877
_refine_diff_density_rms         0.1624
_refine_ls_d_res_high            0.7906
_refine_ls_d_res_low             11.0044
_refine_ls_goodness_of_fit_ref   1.0513
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    42
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4609
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.0513
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0594P)²+2.1302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0786

# start Validation Reply Form
_vrf_PLAT971_A508                
;
PROBLEM: Check Calcd Resid. Dens.  1.05A   From Pt1             2.95 eA-3 
RESPONSE: The residual density maxima is appeared after absorption 
correction on Cu-K\a radiation. 
;
# end Validation Reply Form

_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:
 C15(H15), C12(H12), C4(H4), C14(H14), C13(H13), C7(H7), C5(H5), C6(H6),
 C18(H18)
2.b Idealised Me refined as rotating group:
 C23(H23a,H23b,H23c), C26(H26a,H26b,H26c), C28(H28a,H28b,H28c), C27(H27a,H27b,
 H27c), C24(H24a,H24b,H24c), C25(H25a,H25b,H25c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Pt1 Pt 0.209892(7) 0.33024(2) 0.270895(5) 0.01725(7) Uani 1.000000 .
Se1 Se 0.07279(2) -0.28007(7) 0.324491(17) 0.02250(10) Uani 1.000000 .
O20 O 0.27901(13) 0.5100(4) 0.34279(10) 0.0204(4) Uani 1.000000 .
O16 O 0.25722(13) 0.5145(4) 0.21180(10) 0.0214(5) Uani 1.000000 .
N11 N 0.14430(16) 0.1307(5) 0.20255(13) 0.0194(5) Uani 1.000000 .
C15 C 0.0655(2) -0.2184(7) 0.17617(17) 0.0237(7) Uani 1.000000 .
H15 H 0.0438(2) -0.3514(7) 0.18822(17) 0.0285(8) Uiso 1.000000 R
C12 C 0.1335(2) 0.1732(6) 0.14328(16) 0.0218(7) Uani 1.000000 .
H12 H 0.1569(2) 0.3047(6) 0.13203(16) 0.0262(9) Uiso 1.000000 R
C3 C 0.15962(18) 0.1180(6) 0.31798(15) 0.0185(6) Uani 1.000000 .
C10 C 0.10965(17) -0.0606(6) 0.21938(15) 0.0191(6) Uani 1.000000 .
C19 C 0.3347(2) 0.6546(5) 0.34027(17) 0.0206(7) Uani 1.000000 .
C4 C 0.1877(2) 0.2674(7) 0.42697(16) 0.0239(7) Uani 1.000000 .
H4 H 0.2150(2) 0.3986(7) 0.41978(16) 0.0287(8) Uiso 1.000000 R
C8 C 0.11421(19) -0.0900(6) 0.39287(15) 0.0221(6) Uani 1.000000 .
C21 C 0.3486(2) 0.7523(6) 0.17742(15) 0.0216(6) Uani 1.000000 .
C2 C 0.11961(18) -0.0624(6) 0.28341(15) 0.0205(6) Uani 1.000000 .
C14 C 0.0544(2) -0.1744(6) 0.11521(19) 0.0249(8) Uani 1.000000 .
H14 H 0.0248(2) -0.2767(6) 0.08572(19) 0.0299(9) Uiso 1.000000 R
C13 C 0.0883(2) 0.0255(7) 0.09862(15) 0.0261(7) Uani 1.000000 .
H13 H 0.0805(2) 0.0594(7) 0.05783(15) 0.0313(8) Uiso 1.000000 R
C22 C 0.3861(2) 0.7534(7) 0.40190(15) 0.0231(7) Uani 1.000000 .
C17 C 0.3161(2) 0.6567(6) 0.22830(16) 0.0201(7) Uani 1.000000 .
C7 C 0.1051(2) -0.1259(7) 0.45024(17) 0.0258(7) Uani 1.000000 .
H7 H 0.0775(2) -0.2557(7) 0.45794(17) 0.0310(8) Uiso 1.000000 R
C9 C 0.15604(18) 0.1065(7) 0.37978(15) 0.0213(6) Uani 1.000000 .
C23 C 0.3519(2) 1.0184(6) 0.17971(18) 0.0280(7) Uani 1.000000 .
H23a H 0.2992(5) 1.0782(7) 0.1785(14) 0.0420(11) Uiso 1.000000 GR
H23b H 0.3914(13) 1.0673(6) 0.2166(6) 0.0420(11) Uiso 1.000000 GR
H23c H 0.3673(18) 1.0759(7) 0.1455(7) 0.0420(11) Uiso 1.000000 GR
C5 C 0.1783(2) 0.2307(8) 0.48368(16) 0.0280(7) Uani 1.000000 .
H5 H 0.1992(2) 0.3379(8) 0.51449(16) 0.0336(9) Uiso 1.000000 R
C26 C 0.4731(2) 0.6581(7) 0.41496(19) 0.0295(8) Uani 1.000000 .
H26a H 0.4715(3) 0.4919(7) 0.4135(15) 0.0443(12) Uiso 1.000000 GR
H26b H 0.4972(7) 0.715(5) 0.3850(9) 0.0443(12) Uiso 1.000000 GR
H26c H 0.5053(6) 0.708(5) 0.4546(6) 0.0443(12) Uiso 1.000000 GR
C28 C 0.3881(2) 1.0192(7) 0.39919(17) 0.0289(7) Uani 1.000000 .
H28a H 0.4136(17) 1.0665(7) 0.3691(10) 0.0434(11) Uiso 1.000000 GR
H28b H 0.3334(2) 1.0784(7) 0.3886(13) 0.0434(11) Uiso 1.000000 GR
H28c H 0.4187(16) 1.0790(7) 0.4381(4) 0.0434(11) Uiso 1.000000 GR
C6 C 0.1374(2) 0.0329(7) 0.49551(16) 0.0292(8) Uani 1.000000 .
H6 H 0.1321(2) 0.0094(7) 0.53415(16) 0.0351(9) Uiso 1.000000 R
C27 C 0.3515(2) 0.6847(7) 0.45349(17) 0.0291(8) Uani 1.000000 .
H27a H 0.2970(8) 0.744(5) 0.4454(8) 0.0436(12) Uiso 1.000000 GR
H27b H 0.3505(19) 0.5189(7) 0.4565(10) 0.0436(12) Uiso 1.000000 GR
H27c H 0.3853(12) 0.748(5) 0.4910(3) 0.0436(12) Uiso 1.000000 GR
C24 C 0.4355(2) 0.6584(7) 0.1869(2) 0.0311(9) Uani 1.000000 .
H24a H 0.4704(5) 0.711(5) 0.2253(7) 0.0466(13) Uiso 1.000000 GR
H24b H 0.4343(4) 0.4922(7) 0.1864(15) 0.0466(13) Uiso 1.000000 GR
H24c H 0.4561(8) 0.713(5) 0.1548(9) 0.0466(13) Uiso 1.000000 GR
C18 C 0.3537(2) 0.7244(7) 0.28839(16) 0.0270(7) Uani 1.000000 .
H18 H 0.3966(2) 0.8289(7) 0.29424(16) 0.0323(9) Uiso 1.000000 R
C25 C 0.2941(3) 0.6781(7) 0.11515(18) 0.0308(8) Uani 1.000000 .
H25a H 0.2912(17) 0.5121(7) 0.1132(6) 0.0463(13) Uiso 1.000000 GR
H25b H 0.2403(6) 0.741(5) 0.1088(7) 0.0463(13) Uiso 1.000000 GR
H25c H 0.3165(12) 0.735(5) 0.0842(2) 0.0463(13) Uiso 1.000000 GR


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
Pt1 O20 2.017(2) . ?
Pt1 O16 2.070(2) . ?
Pt1 N11 2.007(3) . ?
Pt1 C3 1.991(3) . ?
Se1 C8 1.879(4) . ?
Se1 C2 1.887(3) . ?
O20 C19 1.281(4) . ?
O16 C17 1.269(4) . ?
N11 C12 1.345(5) . ?
N11 C10 1.362(4) . ?
C15 H15 0.9300 . ?
C15 C10 1.396(5) . ?
C15 C14 1.383(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.384(5) . ?
C3 C2 1.366(5) . ?
C3 C9 1.443(4) . ?
C10 C2 1.433(5) . ?
C19 C22 1.543(5) . ?
C19 C18 1.387(5) . ?
C4 H4 0.9300 . ?
C4 C9 1.411(5) . ?
C4 C5 1.378(5) . ?
C8 C7 1.390(5) . ?
C8 C9 1.420(5) . ?
C21 C17 1.540(5) . ?
C21 C23 1.537(5) . ?
C21 C24 1.538(5) . ?
C21 C25 1.525(5) . ?
C14 H14 0.9300 . ?
C14 C13 1.394(5) . ?
C13 H13 0.9300 . ?
C22 C26 1.535(5) . ?
C22 C28 1.536(5) . ?
C22 C27 1.527(5) . ?
C17 C18 1.400(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.376(6) . ?
C23 H23a 0.9600 . ?
C23 H23b 0.9600 . ?
C23 H23c 0.9600 . ?
C5 H5 0.9300 . ?
C5 C6 1.408(6) . ?
C26 H26a 0.9600 . ?
C26 H26b 0.9600 . ?
C26 H26c 0.9600 . ?
C28 H28a 0.9600 . ?
C28 H28b 0.9600 . ?
C28 H28c 0.9600 . ?
C6 H6 0.9300 . ?
C27 H27a 0.9600 . ?
C27 H27b 0.9600 . ?
C27 H27c 0.9600 . ?
C24 H24a 0.9600 . ?
C24 H24b 0.9600 . ?
C24 H24c 0.9600 . ?
C18 H18 0.9300 . ?
C25 H25a 0.9600 . ?
C25 H25b 0.9600 . ?
C25 H25c 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O16 Pt1 O20 91.50(9) . . ?
N11 Pt1 O20 175.94(10) . . ?
N11 Pt1 O16 90.97(10) . . ?
C3 Pt1 O20 96.51(11) . . ?
C3 Pt1 O16 171.50(12) . . ?
C3 Pt1 N11 80.88(13) . . ?
C2 Se1 C8 85.38(15) . . ?
C19 O20 Pt1 124.3(2) . . ?
C17 O16 Pt1 124.4(2) . . ?
C12 N11 Pt1 124.7(2) . . ?
C10 N11 Pt1 115.6(2) . . ?
C10 N11 C12 119.6(3) . . ?
C10 C15 H15 120.4(2) . . ?
C14 C15 H15 120.4(2) . . ?
C14 C15 C10 119.2(3) . . ?
H12 C12 N11 119.27(19) . . ?
C13 C12 N11 121.5(3) . . ?
C13 C12 H12 119.3(2) . . ?
C2 C3 Pt1 112.0(2) . . ?
C9 C3 Pt1 135.7(3) . . ?
C9 C3 C2 112.3(3) . . ?
C15 C10 N11 121.1(3) . . ?
C2 C10 N11 111.6(3) . . ?
C2 C10 C15 127.2(3) . . ?
C22 C19 O20 115.5(3) . . ?
C18 C19 O20 126.5(3) . . ?
C18 C19 C22 118.0(3) . . ?
C9 C4 H4 119.90(19) . . ?
C5 C4 H4 119.9(2) . . ?
C5 C4 C9 120.2(3) . . ?
C7 C8 Se1 126.1(3) . . ?
C9 C8 Se1 112.2(2) . . ?
C9 C8 C7 121.7(3) . . ?
C23 C21 C17 110.5(3) . . ?
C24 C21 C17 108.5(3) . . ?
C24 C21 C23 108.8(3) . . ?
C25 C21 C17 110.9(3) . . ?
C25 C21 C23 108.6(3) . . ?
C25 C21 C24 109.5(3) . . ?
C3 C2 Se1 115.5(2) . . ?
C10 C2 Se1 125.5(2) . . ?
C10 C2 C3 118.8(3) . . ?
H14 C14 C15 120.5(2) . . ?
C13 C14 C15 119.0(3) . . ?
C13 C14 H14 120.5(2) . . ?
C14 C13 C12 119.6(3) . . ?
H13 C13 C12 120.2(2) . . ?
H13 C13 C14 120.2(2) . . ?
C26 C22 C19 107.9(3) . . ?
C28 C22 C19 110.2(3) . . ?
C28 C22 C26 109.5(3) . . ?
C27 C22 C19 111.9(3) . . ?
C27 C22 C26 109.3(3) . . ?
C27 C22 C28 108.0(3) . . ?
C21 C17 O16 115.9(3) . . ?
C18 C17 O16 124.8(3) . . ?
C18 C17 C21 119.2(3) . . ?
H7 C7 C8 120.4(2) . . ?
C6 C7 C8 119.2(3) . . ?
C6 C7 H7 120.4(2) . . ?
C4 C9 C3 127.6(3) . . ?
C8 C9 C3 114.6(3) . . ?
C8 C9 C4 117.8(3) . . ?
H23a C23 C21 109.5 . . ?
H23b C23 C21 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 C21 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
H5 C5 C4 119.6(2) . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 H5 119.6(2) . . ?
H26a C26 C22 109.5 . . ?
H26b C26 C22 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 C22 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
H28a C28 C22 109.5 . . ?
H28b C28 C22 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C22 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
C5 C6 C7 120.4(3) . . ?
H6 C6 C7 119.8(2) . . ?
H6 C6 C5 119.8(2) . . ?
H27a C27 C22 109.5 . . ?
H27b C27 C22 109.5 . . ?
H27b C27 H27a 109.5 . . ?
H27c C27 C22 109.5 . . ?
H27c C27 H27a 109.5 . . ?
H27c C27 H27b 109.5 . . ?
H24a C24 C21 109.5 . . ?
H24b C24 C21 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 C21 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?
C17 C18 C19 127.9(3) . . ?
H18 C18 C19 116.1(2) . . ?
H18 C18 C17 116.1(2) . . ?
H25a C25 C21 109.5 . . ?
H25b C25 C21 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 C21 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?

_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 1.692
_oxdiff_exptl_absorpt_empirical_full_min 0.477
####################################################################### 
# 
# 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_a561new
_database_code_depnum_ccdc_archive 'CCDC 1939473'
loop_
_audit_author_name
_audit_author_address
'Sergey Belyakov'
;Latvian Institute of Organic Synthesis
Latvia
;
_audit_update_record             
;
2019-07-09 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_audit_creation_date             2019-04-02
_audit_creation_method           
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H27 N O2 Pt Se, C2 H3 N'
_chemical_formula_sum            'C26 H30 N2 O2 Pt1 Se1'
_chemical_formula_weight         676.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C104 H120 N8 O8 Pt4 Se4'
_chemical_oxdiff_usercomment     'from Pavel'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   35.3302(2)
_cell_length_b                   6.8420(1)
_cell_length_c                   10.3388(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2499.19(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23918
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      77.1770
_cell_measurement_theta_min      3.7500
_shelx_estimated_absorpt_T_max   0.708
_shelx_estimated_absorpt_T_min   0.438
_exptl_absorpt_coefficient_mu    12.358
_exptl_absorpt_correction_T_max  0.72403
_exptl_absorpt_correction_T_min  0.49798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            25004
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.285
_diffrn_reflns_theta_min         4.956
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995

# start Validation Reply Form
_vrf_PLAT974_a561new             
;
PROBLEM: Check Calcd Negative Resid. Density on       Pt1      -2.19 eA-3
RESPONSE: At platinum atom there are considerable negative and positive 
residual densities due to great absorption of X-ray. 
;
# end Validation Reply Form

_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -96.00 -18.00   0.50    0.45    --  -49.35 136.00-120.00  156
  2  ω   -141.00-116.00   0.50    0.45    --  -84.25 -25.00-146.00   50
  3  ω    -89.00 -64.00   0.50    0.45    --  -84.25-136.00 174.00   50
  4  ω    100.00 142.00   0.50    0.45    --  105.75  25.00  17.00   84
  5  ω     41.00 117.00   0.50    0.45    --  105.75-136.00 174.00  152
  6  ω    116.00 143.00   0.50    0.45    --  105.75  98.00 170.00   54
  7  ω   -118.00 -93.00   0.50    0.45    --  -49.35 -77.00-180.00   50
  8  ω    -42.00  23.00   0.50    0.45    --  -49.35  37.00  60.00  130
  9  ω     15.00  40.00   0.50    0.45    --   49.66 -37.00 120.00   50
 10  ω     39.00  69.00   0.50    0.45    --  105.75 -61.00 -60.00   60
 11  ω     34.00  61.00   0.50    0.45    --  105.75 -77.00   0.00   54
 12  ω     42.00  76.00   0.50    0.45    --  105.75 -94.00-180.00   68
 13  ω     43.00  71.00   0.50    0.45    --  105.75 -61.00-120.00   56
 14  ω    104.00 130.00   0.50    0.45    --  105.75  15.00-180.00   52
 15  ω     94.00 134.00   0.50    0.45    --  105.75 125.00  30.00   80
 16  ω     92.00 122.00   0.50    0.45    --  105.75  61.00 150.00   60
 17  ω    152.00 177.00   0.50    0.45    --  105.75  61.00 150.00   50
 18  ω     53.00  97.00   0.50    0.45    --  105.75 -94.00 150.00   88
 19  ω     37.00  71.00   0.50    0.45    --  105.75 -61.00  30.00   68
 20  ω    144.00 170.00   0.50    0.45    --  105.75  15.00 -30.00   52
 21  ω    109.00 156.00   0.50    0.45    --  105.75 125.00 -60.00   94
 22  ω    128.00 154.00   0.50    0.45    --  105.75  30.00 -30.00   52
 23  ω     44.00  87.00   0.50    0.45    --  105.75 -77.00  60.00   86
 24  ω    137.00 178.00   0.50    0.45    --  105.75  15.00-180.00   82
 25  ω     34.00  88.00   0.50    0.45    --  105.75 -77.00 -60.00  108
 26  ω     34.00  70.00   0.50    0.45    --  105.75 -94.00-120.00   72
 27  ω     74.00 102.00   0.50    0.45    --  105.75 -94.00-120.00   56
 28  ω     35.00  60.00   0.50    0.45    --  105.75 -61.00  60.00   50
 29  ω     34.00  62.00   0.50    0.45    --  105.75 -77.00  30.00   56
 30  ω     74.00  99.00   0.50    0.45    --  105.75 -77.00  30.00   50
 31  ω     39.00  64.00   0.50    0.45    --  105.75 -61.00   0.00   50
 32  ω     52.00  92.00   0.50    0.45    --  105.75 -77.00  90.00   80
 33  ω    128.00 172.00   0.50    0.45    --  105.75  15.00 -90.00   88
 34  ω    108.00 146.00   0.50    0.45    --  105.75  15.00 -60.00   76
 35  ω     99.00 124.00   0.50    0.45    --  105.75  15.00 150.00   50
 36  ω     43.00  68.00   0.50    0.45    --  105.75 -77.00-120.00   50
 37  ω     34.00  59.00   0.50    0.45    --  105.75 -61.00-150.00   50
 38  ω     42.00  86.00   0.50    0.45    --  105.75-125.00-150.00   88
 39  ω     36.00  61.00   0.50    0.45    --  105.75 -61.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0188181000
_diffrn_orient_matrix_UB_12      -0.0206386000
_diffrn_orient_matrix_UB_13      0.2007968000
_diffrn_orient_matrix_UB_21      0.0366798000
_diffrn_orient_matrix_UB_22      0.0441741000
_diffrn_orient_matrix_UB_23      0.1019770000
_diffrn_orient_matrix_UB_31      -0.0142095000
_diffrn_orient_matrix_UB_32      0.1407634000
_diffrn_orient_matrix_UB_33      -0.0025601000
_diffrn_oxdiff_digest_frames     
;
01ec5925b977eebae8bafd4f98df65cdef000444d02
;
_diffrn_oxdiff_digest_hkl        
;
01c48ef145a6836ef27b52b53143972c040fdd
;
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2864
_reflns_number_total             2865
_reflns_odcompleteness_completeness 99.20
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.49
_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 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.136
_refine_diff_density_min         -2.139
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2865
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.222
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0526P)²+5.6554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0927
_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) groups, All C(H,H,H) groups
2.a Riding coordinates:
 C6'(H6'A,H6'B), C8'(H8'A,H8'B), C1S(H1SA,H1SB)
2.b Me refined with riding coordinates:
 C7'(H7'A,H7'B,H7'C), C9'(H9'A,H9'B,H9'C)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15),
 C3'(H3')
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Pt1 Pt 0.58841(2) 0.750000 0.59323(2) 0.01462(11) Uani 1 2 d S T P . .
Se1 Se 0.52425(2) 0.750000 0.84437(5) 0.02458(16) Uani 1 2 d S T P . .
C2 C 0.53865(15) 0.750000 0.6700(5) 0.0184(10) Uani 1 2 d S T P . .
C3 C 0.50770(17) 0.750000 0.5891(5) 0.0172(11) Uani 1 2 d S T P . .
C4 C 0.43422(17) 0.750000 0.5983(5) 0.0233(12) Uani 1 2 d S T P . .
H4 H 0.431312 0.750000 0.508893 0.028 Uiso 1 2 calc RS T P . .
C5 C 0.40256(17) 0.750000 0.6772(7) 0.0261(12) Uani 1 2 d S T P . .
H5 H 0.378596 0.750000 0.639945 0.031 Uiso 1 2 calc RS T P . .
C6 C 0.40600(17) 0.750000 0.8108(7) 0.0268(13) Uani 1 2 d S T P . .
H6 H 0.384388 0.750000 0.862168 0.032 Uiso 1 2 calc RS T P . .
C7 C 0.44176(17) 0.750000 0.8688(6) 0.0260(11) Uani 1 2 d S T P . .
H7 H 0.444380 0.750000 0.958351 0.031 Uiso 1 2 calc RS T P . .
C8 C 0.47320(16) 0.750000 0.7885(6) 0.0223(11) Uani 1 2 d S T P . .
C9 C 0.47060(15) 0.750000 0.6521(5) 0.0188(10) Uani 1 2 d S T P . .
C10 C 0.51840(14) 0.750000 0.4529(5) 0.0139(9) Uani 1 2 d S T P . .
N11 N 0.55668(13) 0.750000 0.4345(4) 0.0155(8) Uani 1 2 d S T P . .
C12 C 0.57111(15) 0.750000 0.3130(5) 0.0198(10) Uani 1 2 d S T P . .
H12 H 0.597261 0.750000 0.302704 0.024 Uiso 1 2 calc RS T P . .
C13 C 0.54890(17) 0.750000 0.2052(5) 0.0233(11) Uani 1 2 d S T P . .
H13 H 0.559569 0.750000 0.122955 0.028 Uiso 1 2 calc RS T P . .
C14 C 0.51005(17) 0.750000 0.2215(6) 0.0260(12) Uani 1 2 d S T P . .
H14 H 0.494284 0.750000 0.149492 0.031 Uiso 1 2 calc RS T P . .
C15 C 0.49464(16) 0.750000 0.3431(5) 0.0222(11) Uani 1 2 d S T P . .
H15 H 0.468484 0.750000 0.353391 0.027 Uiso 1 2 calc RS T P . .
C1' C 0.70401(15) 0.750000 0.4468(6) 0.0207(10) Uani 1 2 d S T P . .
C2' C 0.67162(15) 0.750000 0.5449(5) 0.0178(10) Uani 1 2 d S T P . .
C3' C 0.67817(15) 0.750000 0.6775(5) 0.0190(10) Uani 1 2 d S T P . .
H3' H 0.703423 0.750000 0.702857 0.023 Uiso 1 2 calc RS T P . .
C4' C 0.65154(16) 0.750000 0.7773(5) 0.0186(10) Uani 1 2 d S T P . .
C5' C 0.66395(17) 0.750000 0.9189(5) 0.0197(11) Uani 1 2 d S T P . .
O2' O 0.63890(10) 0.750000 0.4923(4) 0.0219(8) Uani 1 2 d S T P . .
O4' O 0.61523(10) 0.750000 0.7620(3) 0.0192(7) Uani 1 2 d S T P . .
C6' C 0.74338(16) 0.750000 0.5095(6) 0.0272(12) Uani 1 2 d S T P . .
H6'A H 0.762412 0.750000 0.443270 0.041 Uiso 1 2 d RS T P . .
H6'B H 0.746162 0.864560 0.562270 0.041 Uiso 1 1 d R . . . .
C7' C 0.69984(12) 0.5664(7) 0.3620(4) 0.0296(9) Uani 1 1 d . . . . .
H7'A H 0.719896 0.563035 0.299367 0.044 Uiso 1 1 calc R . . . .
H7'B H 0.701126 0.451931 0.415434 0.044 Uiso 1 1 calc R . . . .
H7'C H 0.675886 0.569873 0.318167 0.044 Uiso 1 1 calc R . . . .
C8' C 0.70661(18) 0.750000 0.9392(7) 0.0336(14) Uani 1 2 d S T P . .
H8'A H 0.712129 0.750000 1.030118 0.050 Uiso 1 2 d RS T P . .
H8'B H 0.717309 0.864560 0.900007 0.050 Uiso 1 1 d R . . . .
C9' C 0.64689(14) 0.5681(8) 0.9840(4) 0.0392(11) Uani 1 1 d . . . . .
H9'A H 0.619972 0.567433 0.971443 0.059 Uiso 1 1 calc R . . . .
H9'B H 0.657656 0.452597 0.946282 0.059 Uiso 1 1 calc R . . . .
H9'C H 0.652405 0.570886 1.074897 0.059 Uiso 1 1 calc R . . . .
C1S C 0.6403(2) 0.250000 0.6593(8) 0.0425(17) Uani 1 2 d S T P . .
H1SA H 0.628079 0.250000 0.739139 0.064 Uiso 1 2 d RS T P . .
H1SB H 0.633519 0.135440 0.609139 0.064 Uiso 1 1 d R . . . .
C2S C 0.6804(2) 0.250000 0.6760(7) 0.0335(14) Uani 1 2 d S T P . .
N1S N 0.71277(19) 0.250000 0.6876(7) 0.0458(15) Uani 1 2 d S T P . .


_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
Pt1 C2 1.929(5) . ?
Pt1 N11 1.987(5) . ?
Pt1 O2' 2.067(4) . ?
Pt1 O4' 1.985(4) . ?
Se1 C2 1.874(5) . ?
Se1 C8 1.894(6) . ?
C2 C3 1.376(8) . ?
C3 C9 1.463(7) . ?
C3 C10 1.458(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(8) . ?
C4 C9 1.400(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.399(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.387(8) . ?
C8 C9 1.413(8) . ?
C10 N11 1.366(6) . ?
C10 C15 1.412(7) . ?
N11 C12 1.356(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.363(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.383(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.370(9) . ?
C15 H15 0.9300 . ?
C1' C2' 1.529(7) . ?
C1' C6' 1.535(8) . ?
C1' C7' 1.539(5) . ?
C1' C7' 1.539(5) 7_575 ?
C2' C3' 1.390(8) . ?
C2' O2' 1.278(7) . ?
C3' H3' 0.9300 . ?
C3' C4' 1.396(7) . ?
C4' C5' 1.528(7) . ?
C4' O4' 1.292(7) . ?
C5' C8' 1.522(8) . ?
C5' C9' 1.538(6) 7_575 ?
C5' C9' 1.538(6) . ?
C6' H6'A 0.9598 . ?
C6' H6'B 0.9599 . ?
C6' H6'B 0.9599 7_575 ?
C7' H7'A 0.9600 . ?
C7' H7'B 0.9600 . ?
C7' H7'C 0.9600 . ?
C8' H8'A 0.9598 . ?
C8' H8'B 0.9600 . ?
C8' H8'B 0.9600 7_575 ?
C9' H9'A 0.9600 . ?
C9' H9'B 0.9600 . ?
C9' H9'C 0.9600 . ?
C1S H1SA 0.9313 . ?
C1S H1SB 0.9697 . ?
C1S H1SB 0.9697 7_565 ?
C1S C2S 1.429(11) . ?
C2S N1S 1.148(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Pt1 N11 79.9(2) . . ?
C2 Pt1 O2' 173.95(19) . . ?
C2 Pt1 O4' 94.22(19) . . ?
N11 Pt1 O2' 94.01(16) . . ?
O4' Pt1 N11 174.16(16) . . ?
O4' Pt1 O2' 91.83(15) . . ?
C2 Se1 C8 88.0(2) . . ?
Se1 C2 Pt1 130.0(3) . . ?
C3 C2 Pt1 118.3(4) . . ?
C3 C2 Se1 111.6(4) . . ?
C2 C3 C9 116.2(5) . . ?
C2 C3 C10 112.4(5) . . ?
C10 C3 C9 131.4(5) . . ?
C5 C4 H4 119.7 . . ?
C5 C4 C9 120.5(5) . . ?
C9 C4 H4 119.7 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.1(6) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(5) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 121.1 . . ?
C8 C7 C6 117.8(6) . . ?
C8 C7 H7 121.1 . . ?
C7 C8 Se1 125.4(5) . . ?
C7 C8 C9 123.1(5) . . ?
C9 C8 Se1 111.5(4) . . ?
C4 C9 C3 130.2(5) . . ?
C4 C9 C8 117.1(5) . . ?
C8 C9 C3 112.7(5) . . ?
N11 C10 C3 113.0(5) . . ?
N11 C10 C15 118.5(5) . . ?
C15 C10 C3 128.5(5) . . ?
C10 N11 Pt1 116.3(4) . . ?
C12 N11 Pt1 123.6(4) . . ?
C12 N11 C10 120.1(5) . . ?
N11 C12 H12 118.6 . . ?
N11 C12 C13 122.8(5) . . ?
C13 C12 H12 118.6 . . ?
C12 C13 H13 120.9 . . ?
C12 C13 C14 118.1(5) . . ?
C14 C13 H13 120.9 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(5) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 120.1(5) . . ?
C14 C15 H15 120.0 . . ?
C2' C1' C6' 113.4(5) . . ?
C2' C1' C7' 107.8(3) . 7_575 ?
C2' C1' C7' 107.8(3) . . ?
C6' C1' C7' 109.1(3) . 7_575 ?
C6' C1' C7' 109.1(3) . . ?
C7' C1' C7' 109.4(5) . 7_575 ?
C3' C2' C1' 122.0(5) . . ?
O2' C2' C1' 113.2(5) . . ?
O2' C2' C3' 124.8(5) . . ?
C2' C3' H3' 116.0 . . ?
C2' C3' C4' 128.0(5) . . ?
C4' C3' H3' 116.0 . . ?
C3' C4' C5' 121.0(5) . . ?
O4' C4' C3' 125.4(5) . . ?
O4' C4' C5' 113.7(5) . . ?
C4' C5' C9' 107.9(3) . . ?
C4' C5' C9' 107.9(3) . 7_575 ?
C8' C5' C4' 114.6(5) . . ?
C8' C5' C9' 109.1(3) . 7_575 ?
C8' C5' C9' 109.1(3) . . ?
C9' C5' C9' 108.0(5) . 7_575 ?
C2' O2' Pt1 124.5(3) . . ?
C4' O4' Pt1 125.5(3) . . ?
C1' C6' H6'A 109.5 . . ?
C1' C6' H6'B 109.44(15) . 7_575 ?
C1' C6' H6'B 109.4 . . ?
H6'A C6' H6'B 109.5 . . ?
H6'A C6' H6'B 109.5 . 7_575 ?
H6'B C6' H6'B 109.5 . 7_575 ?
C1' C7' H7'A 109.5 . . ?
C1' C7' H7'B 109.5 . . ?
C1' C7' H7'C 109.5 . . ?
H7'A C7' H7'B 109.5 . . ?
H7'A C7' H7'C 109.5 . . ?
H7'B C7' H7'C 109.5 . . ?
C5' C8' H8'A 109.7 . . ?
C5' C8' H8'B 109.4 . . ?
C5' C8' H8'B 109.36(16) . 7_575 ?
H8'A C8' H8'B 109.5 . . ?
H8'A C8' H8'B 109.5 . 7_575 ?
H8'B C8' H8'B 109.5 . 7_575 ?
C5' C9' H9'A 109.5 . . ?
C5' C9' H9'B 109.5 . . ?
C5' C9' H9'C 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
H1SA C1S H1SB 111.1 . . ?
H1SA C1S H1SB 111.1 . 7_565 ?
H1SB C1S H1SB 107.9 . 7_565 ?
C2S C1S H1SA 110.6 . . ?
C2S C1S H1SB 108.0(2) . 7_565 ?
C2S C1S H1SB 108.0 . . ?
N1S C2S C1S 179.0(8) . . ?

_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 2.548
_oxdiff_exptl_absorpt_empirical_full_min 0.572
####################################################################### 
# 
# 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_pavel
_database_code_depnum_ccdc_archive 'CCDC 1939743'
loop_
_audit_author_name
_audit_author_address
'Sergey Belyakov'
;Latvian Institute of Organic Synthesis
Latvia
;
_audit_update_record             
;
2019-07-10 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H9 N Se'
_chemical_formula_sum            'C13 H9 N Se'
_chemical_absolute_configuration ad
_chemical_formula_weight         258.17

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   5.8878(2)
_cell_length_b                   8.7611(3)
_cell_length_c                   20.3085(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1047.59(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    163(2)
_cell_measurement_reflns_used    1645
_cell_measurement_theta_min      0.9
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            'Colourless '
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             512
_exptl_absorpt_coefficient_mu    3.545
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      163(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2809
_diffrn_reflns_av_R_equivalents  0.0108
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.0
_diffrn_reflns_theta_max         30.0
_reflns_number_total             2795
_reflns_number_gt                2634
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0149P)²+0.9329P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(13)
_refine_ls_number_reflns         2795
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0658
_refine_ls_wR_factor_gt          0.0634
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.42302(4) -0.03151(3) 0.410951(13) 0.02854(7) Uani 1 1 d . . .
C8 C 0.2880(4) 0.0374(3) 0.48995(11) 0.0254(5) Uani 1 1 d . . .
C12 C -0.0059(6) -0.4556(4) 0.27686(15) 0.0429(7) Uani 1 1 d . . .
H12 H -0.1293 -0.5224 0.2657 0.052 Uiso 1 1 d R . .
C10 C 0.1614(5) -0.2601(3) 0.34289(13) 0.0279(5) Uani 1 1 d . . .
C9 C 0.0764(4) -0.0339(3) 0.50023(11) 0.0258(4) Uani 1 1 d . . .
C2 C 0.1660(4) -0.1573(3) 0.40014(13) 0.0265(5) Uani 1 1 d . . .
C7 C 0.3750(5) 0.1448(3) 0.53436(13) 0.0296(6) Uani 1 1 d . . .
H7 H 0.5197 0.1912 0.5258 0.035 Uiso 1 1 d R . .
C13 C 0.1910(6) -0.4575(4) 0.23954(14) 0.0416(7) Uani 1 1 d . . .
H13 H 0.2042 -0.5387 0.2033 0.050 Uiso 1 1 d R . .
N15 N 0.3524(4) -0.2586(3) 0.30592(11) 0.0321(5) Uani 1 1 d . . .
C3 C 0.0145(5) -0.1425(3) 0.44996(13) 0.0276(5) Uani 1 1 d . . .
H3 H -0.1389 -0.1867 0.4509 0.033 Uiso 1 1 d R . .
C11 C -0.0224(5) -0.3550(4) 0.32947(15) 0.0367(7) Uani 1 1 d . . .
H11 H -0.1586 -0.3541 0.3555 0.044 Uiso 1 1 d R . .
C4 C -0.0497(5) 0.0059(3) 0.55585(13) 0.0322(6) Uani 1 1 d . . .
H4 H -0.1958 -0.0399 0.5629 0.039 Uiso 1 1 d R . .
C5 C 0.0347(5) 0.1117(3) 0.59994(14) 0.0363(7) Uani 1 1 d . . .
H5 H -0.0340 0.1608 0.6394 0.044 Uiso 1 1 d R . .
C14 C 0.3610(6) -0.3566(4) 0.25547(14) 0.0381(7) Uani 1 1 d . . .
H14 H 0.4982 -0.3546 0.2299 0.046 Uiso 1 1 d R . .
C6 C 0.2473(5) 0.1801(3) 0.58922(15) 0.0351(6) Uani 1 1 d . . .
H6 H 0.3037 0.2517 0.6210 0.042 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C2 1.885(3) . ?
Se1 C8 1.890(2) . ?
C8 C7 1.400(4) . ?
C8 C9 1.410(4) . ?
C12 C13 1.385(5) . ?
C12 C11 1.389(4) . ?
C12 H12 0.9600 . ?
C10 N15 1.352(4) . ?
C10 C11 1.391(4) . ?
C10 C2 1.471(4) . ?
C9 C4 1.396(3) . ?
C9 C3 1.442(4) . ?
C2 C3 1.355(4) . ?
C7 C6 1.379(4) . ?
C7 H7 0.9600 . ?
C13 C14 1.374(5) . ?
C13 H13 1.0260 . ?
N15 C14 1.338(4) . ?
C3 H3 0.9829 . ?
C11 H11 0.9599 . ?
C4 C5 1.381(4) . ?
C4 H4 0.9600 . ?
C5 C6 1.404(4) . ?
C5 H5 0.9961 . ?
C14 H14 0.9600 . ?
C6 H6 0.9599 . ?

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
C2 Se1 C8 87.02(12) . . ?
C7 C8 C9 121.7(2) . . ?
C7 C8 Se1 127.4(2) . . ?
C9 C8 Se1 110.86(19) . . ?
C13 C12 C11 119.1(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 121.0 . . ?
N15 C10 C11 122.9(3) . . ?
N15 C10 C2 114.7(2) . . ?
C11 C10 C2 122.3(3) . . ?
C4 C9 C8 118.6(2) . . ?
C4 C9 C3 127.1(2) . . ?
C8 C9 C3 114.2(2) . . ?
C3 C2 C10 129.5(2) . . ?
C3 C2 Se1 112.7(2) . . ?
C10 C2 Se1 117.71(19) . . ?
C6 C7 C8 118.1(3) . . ?
C6 C7 H7 122.4 . . ?
C8 C7 H7 119.5 . . ?
C14 C13 C12 118.2(3) . . ?
C14 C13 H13 124.0 . . ?
C12 C13 H13 117.6 . . ?
C14 N15 C10 116.8(3) . . ?
C2 C3 C9 115.2(2) . . ?
C2 C3 H3 125.6 . . ?
C9 C3 H3 118.5 . . ?
C12 C11 C10 118.4(3) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 122.5 . . ?
C5 C4 C9 120.1(3) . . ?
C5 C4 H4 120.4 . . ?
C9 C4 H4 119.5 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 131.7 . . ?
C6 C5 H5 107.6 . . ?
N15 C14 C13 124.4(3) . . ?
N15 C14 H14 115.7 . . ?
C13 C14 H14 119.9 . . ?
C7 C6 C5 121.0(3) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 118.9 . . ?

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 Se1 C8 C7 180.0(3) . . . . ?
C2 Se1 C8 C9 -0.46(19) . . . . ?
C7 C8 C9 C4 0.9(4) . . . . ?
Se1 C8 C9 C4 -178.75(19) . . . . ?
C7 C8 C9 C3 -179.4(2) . . . . ?
Se1 C8 C9 C3 1.0(3) . . . . ?
N15 C10 C2 C3 -172.8(3) . . . . ?
C11 C10 C2 C3 5.0(4) . . . . ?
N15 C10 C2 Se1 3.7(3) . . . . ?
C11 C10 C2 Se1 -178.4(2) . . . . ?
C8 Se1 C2 C3 -0.2(2) . . . . ?
C8 Se1 C2 C10 -177.3(2) . . . . ?
C9 C8 C7 C6 -0.1(4) . . . . ?
Se1 C8 C7 C6 179.5(2) . . . . ?
C11 C12 C13 C14 -1.4(5) . . . . ?
C11 C10 N15 C14 -1.5(4) . . . . ?
C2 C10 N15 C14 176.4(2) . . . . ?
C10 C2 C3 C9 177.5(2) . . . . ?
Se1 C2 C3 C9 0.8(3) . . . . ?
C4 C9 C3 C2 178.5(3) . . . . ?
C8 C9 C3 C2 -1.2(3) . . . . ?
C13 C12 C11 C10 -0.4(5) . . . . ?
N15 C10 C11 C12 1.9(4) . . . . ?
C2 C10 C11 C12 -175.8(3) . . . . ?
C8 C9 C4 C5 -0.9(4) . . . . ?
C3 C9 C4 C5 179.4(3) . . . . ?
C9 C4 C5 C6 0.1(4) . . . . ?
C10 N15 C14 C13 -0.4(4) . . . . ?
C12 C13 C14 N15 1.9(5) . . . . ?
C8 C7 C6 C5 -0.8(4) . . . . ?
C4 C5 C6 C7 0.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.97
_diffrn_reflns_theta_full        30.0
_diffrn_measured_fraction_theta_full 0.97
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.067

# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
_shelx_title                     ' Compound Pavel'
_shelx_refln_list_code           4
_shelx_F_calc_maximum            150.18
_reflns_d_resolution_high        0.7102

_shelx_F_squared_multiplier      1.000
