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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1442188'
_audit_update_record             
;
2016-02-01 deposited with the CCDC.
2016-02-25 downloaded from the CCDC.
;
_audit_creation_date             2016-02-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_formula_moiety         'C36 H48 Cd Cl N5 O7 Se2'
_chemical_formula_sum            'C36 H48 Cd Cl N5 O7 Se2'
_chemical_formula_weight         968.59
_chemical_oxdiff_formula         'C10 H19 N2 O4 Se Cd'
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 0.01900 0.01000 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)' custom
Cl 0.36800 0.69900 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
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)' custom
O 0.05200 0.03400 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)' custom
N 0.03300 0.01800 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)' custom
Cd 0.15700 4.73500 19.22140 17.64440 4.46100 1.60290 0.59460 6.90890 24.70080
87.48250 5.06939983368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Se -0.79200 1.18300 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)' custom

_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                   15.4360(6)
_cell_length_b                   9.9516(4)
_cell_length_c                   26.6168(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.816(3)
_cell_angle_gamma                90
_cell_volume                     4086.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6619
_cell_measurement_temperature    150
_cell_measurement_theta_max      71.2190
_cell_measurement_theta_min      4.3170
_exptl_absorpt_coefficient_mu    7.341
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.5742
_exptl_crystal_description       block
_exptl_crystal_F_000             1952.5686
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            14393
_diffrn_reflns_theta_full        71.1129
_diffrn_reflns_theta_max         71.11
_diffrn_reflns_theta_min         3.32
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9787
_diffrn_measured_fraction_theta_max 0.9771
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   29.00   69.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000    0.0000 40

#__ type_ start__ end____ width___ exp.time_
  2 omega  -16.00   10.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -57.00  -29.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000  -90.0000 28

#__ type_ start__ end____ width___ exp.time_
  4 omega -113.00  -12.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000  150.0000 101

#__ type_ start__ end____ width___ exp.time_
  5 omega  -31.00   30.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000   90.0000 61

#__ type_ start__ end____ width___ exp.time_
  6 omega  -51.00   -7.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   25.0000  -60.0000 44

#__ type_ start__ end____ width___ exp.time_
  7 omega  -16.00   25.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000  -60.0000 41

#__ type_ start__ end____ width___ exp.time_
  8 omega  -72.00  -35.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -57.0000    0.0000 37

#__ type_ start__ end____ width___ exp.time_
  9 omega   41.00   93.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.7185  -25.0000   90.0000 52

#__ type_ start__ end____ width___ exp.time_
 10 omega   38.00   70.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.7185  -38.0000  -30.0000 32

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00   89.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.7185  -25.0000  150.0000 51

#__ type_ start__ end____ width___ exp.time_
 12 omega   89.00  151.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.7185  178.0000   60.0000 62

#__ type_ start__ end____ width___ exp.time_
 13 omega   40.00  102.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.7185  -50.0000   30.0000 62

#__ type_ start__ end____ width___ exp.time_
 14 omega   44.00  132.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.7185  -63.0000 -180.0000 88

#__ type_ start__ end____ width___ exp.time_
 15 omega   41.00   67.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.7185  -25.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 16 omega  104.00  160.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.7185  111.0000 -180.0000 56

#__ type_ start__ end____ width___ exp.time_
 17 omega   87.00  169.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.7185   25.0000    0.0000 82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0794770000
_diffrn_orient_matrix_UB_12      -0.0583276000
_diffrn_orient_matrix_UB_13      0.0260247000
_diffrn_orient_matrix_UB_21      -0.0267503000
_diffrn_orient_matrix_UB_22      -0.0754860000
_diffrn_orient_matrix_UB_23      -0.0487263000
_diffrn_orient_matrix_UB_31      0.0541300000
_diffrn_orient_matrix_UB_32      -0.1217075000
_diffrn_orient_matrix_UB_33      0.0176720000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           n/a
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           n/a
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                6544
_reflns_number_total             7737
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.2696
_refine_diff_density_min         -2.3233
_refine_diff_density_rms         0.1746
_refine_ls_d_res_high            0.8148
_refine_ls_d_res_low             13.3017
_refine_ls_goodness_of_fit_ref   1.0375
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    74
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7737
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0690
_refine_ls_restrained_S_all      1.0375
_refine_ls_shift/su_max          0.0382
_refine_ls_shift/su_mean         0.0039
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1368P)²+0.8036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1884
_refine_ls_wR_factor_ref         0.2036
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C32(H32), C34(H34)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4a,H4b), C22(H22a,H22b)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C9(H9), C10(H10), C11(H11), C20(H20), C21(H21), C27(H27),
 C28(H28), C29(H29)
2.d Idealised Me refined as rotating group:
 C6(H6a,H6b,H6c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C17(H17a,H17b,
 H17c), C18(H18a,H18b,H18c), C24(H24a,H24b,H24c), C31(H31a,H31b,H31c), C33(H33a,
 H33b,H33c), C35(H35a,H35b,H35c), C36(H36a,H36b,H36c)
;
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
Cd1 Cd 0.31878(3) 0.96717(5) 0.125995(14) 0.04696(17) Uani 1.000000 .
Se1 Se 0.22534(4) 1.05026(7) 0.20222(2) 0.04323(19) Uani 1.000000 .
Se2 Se 0.22116(4) 0.89995(6) 0.04714(2) 0.03993(18) Uani 1.000000 .
Cl1 Cl 0.43838(8) 1.12832(19) 0.10691(6) 0.0546(4) Uani 1.000000 .
O1 O 0.3476(4) 1.1992(5) 0.32517(18) 0.0661(13) Uani 1.000000 .
O2 O 0.4158(3) 1.3320(5) 0.27037(18) 0.0626(13) Uani 1.000000 .
O3 O 0.3430(4) 0.7394(5) -0.07822(17) 0.0663(14) Uani 1.000000 .
O4 O 0.4466(3) 0.6323(5) -0.03192(15) 0.0536(11) Uani 1.000000 .
O5 O 0.3766(4) 0.7977(6) 0.17328(19) 0.0693(13) Uani 1.000000 .
O6 O 0.4351(6) 0.7533(11) 0.1054(2) 0.132(4) Uani 1.000000 .
O7 O 0.4321(4) 0.6019(6) 0.1635(2) 0.0793(17) Uani 1.000000 .
N1 N 0.3725(3) 0.9794(5) 0.26605(17) 0.0434(11) Uani 1.000000 .
N2 N 0.2627(3) 0.8486(5) 0.27709(16) 0.0399(10) Uani 1.000000 .
N3 N 0.3590(3) 0.9634(5) -0.02050(17) 0.0380(10) Uani 1.000000 .
N4 N 0.2508(3) 1.1005(5) -0.02858(16) 0.0367(9) Uani 1.000000 .
N5 N 0.4135(2) 0.7227(5) 0.14770(14) 0.0349(9) Uani 1.000000 .
C1 C 0.2894(3) 0.9546(5) 0.25101(19) 0.0370(11) Uani 1.000000 .
C2 C 0.3993(4) 0.8839(8) 0.3015(2) 0.0539(16) Uani 1.000000 .
H2 H 0.4553(4) 0.8767(8) 0.3171(2) 0.0647(19) Uiso 1.000000 R
C3 C 0.3301(4) 0.8030(7) 0.3095(2) 0.0480(13) Uani 1.000000 .
H3 H 0.3277(4) 0.7301(7) 0.3325(2) 0.0577(16) Uiso 1.000000 R
C4 C 0.4187(4) 1.1032(7) 0.2544(2) 0.0530(15) Uani 1.000000 .
H4a H 0.4819(4) 1.0891(7) 0.2594(2) 0.0636(18) Uiso 1.000000 R
H4b H 0.4070(4) 1.1280(7) 0.2188(2) 0.0636(18) Uiso 1.000000 R
C5 C 0.3893(4) 1.2143(7) 0.2881(2) 0.0511(14) Uani 1.000000 .
C6 C 0.3980(5) 1.4505(8) 0.3007(4) 0.072(2) Uani 1.000000 .
H6a H 0.397(4) 1.5304(12) 0.2791(6) 0.109(3) Uiso 1.000000 GR
H6b H 0.342(2) 1.440(3) 0.316(2) 0.109(3) Uiso 1.000000 GR
H6c H 0.443(3) 1.461(4) 0.3269(17) 0.109(3) Uiso 1.000000 GR
C7 C 0.1737(3) 0.8073(6) 0.27997(18) 0.0389(11) Uani 1.000000 .
C8 C 0.1408(4) 0.7099(6) 0.24624(19) 0.0401(11) Uani 1.000000 .
C9 C 0.0533(4) 0.6781(6) 0.2486(2) 0.0465(13) Uani 1.000000 .
H9 H 0.0290(4) 0.6125(6) 0.2264(2) 0.0558(15) Uiso 1.000000 R
C10 C 0.0010(4) 0.7413(7) 0.2831(2) 0.0474(13) Uani 1.000000 .
H10 H -0.0589(4) 0.7197(7) 0.2838(2) 0.0569(15) Uiso 1.000000 R
C11 C 0.0356(4) 0.8350(6) 0.3162(2) 0.0417(11) Uani 1.000000 .
H11 H -0.0010(4) 0.8781(6) 0.3393(2) 0.0500(14) Uiso 1.000000 R
C12 C 0.1238(4) 0.8678(6) 0.3163(2) 0.0392(11) Uani 1.000000 .
C13 C 0.1617(4) 0.9647(6) 0.3554(2) 0.0442(13) Uani 1.000000 .
H13 H 0.2259(4) 0.9654(6) 0.3517(2) 0.0531(15) Uiso 1.000000 R
C14 C 0.1294(5) 1.1069(7) 0.3460(3) 0.0624(17) Uani 1.000000 .
H14a H 0.137(4) 1.130(2) 0.3106(6) 0.094(3) Uiso 1.000000 GR
H14b H 0.0680(11) 1.1127(16) 0.354(2) 0.094(3) Uiso 1.000000 GR
H14c H 0.163(3) 1.1696(10) 0.3673(16) 0.094(3) Uiso 1.000000 GR
C15 C 0.1442(5) 0.9191(8) 0.4085(2) 0.0625(18) Uani 1.000000 .
H15a H 0.0818(6) 0.922(6) 0.4140(8) 0.094(3) Uiso 1.000000 GR
H15b H 0.165(4) 0.827(2) 0.4133(8) 0.094(3) Uiso 1.000000 GR
H15c H 0.174(3) 0.979(4) 0.4326(2) 0.094(3) Uiso 1.000000 GR
C16 C 0.1972(4) 0.6395(7) 0.2093(2) 0.0496(14) Uani 1.000000 .
H16 H 0.2568(4) 0.6786(7) 0.2128(2) 0.0595(17) Uiso 1.000000 R
C17 C 0.1634(5) 0.6645(8) 0.1546(2) 0.0633(18) Uani 1.000000 .
H17a H 0.1050(17) 0.627(5) 0.1502(7) 0.095(3) Uiso 1.000000 GR
H17b H 0.162(4) 0.7614(8) 0.1480(7) 0.095(3) Uiso 1.000000 GR
H17c H 0.202(2) 0.621(5) 0.1311(2) 0.095(3) Uiso 1.000000 GR
C18 C 0.2041(5) 0.4882(8) 0.2198(3) 0.0614(17) Uani 1.000000 .
H18a H 0.213(4) 0.4734(8) 0.2560(4) 0.092(3) Uiso 1.000000 GR
H18b H 0.1504(16) 0.4437(12) 0.208(2) 0.092(3) Uiso 1.000000 GR
H18c H 0.253(3) 0.4508(14) 0.2018(19) 0.092(3) Uiso 1.000000 GR
C19 C 0.2806(3) 0.9942(5) -0.0024(2) 0.0355(10) Uani 1.000000 .
C20 C 0.3124(4) 1.1393(6) -0.06261(19) 0.0410(11) Uani 1.000000 .
H20 H 0.3081(4) 1.2128(6) -0.08533(19) 0.0492(14) Uiso 1.000000 R
C21 C 0.3785(4) 1.0545(6) -0.0575(2) 0.0432(12) Uani 1.000000 .
H21 H 0.4301(4) 1.0563(6) -0.0760(2) 0.0518(15) Uiso 1.000000 R
C22 C 0.4108(3) 0.8467(6) -0.0066(2) 0.0410(11) Uani 1.000000 .
H22a H 0.4730(3) 0.8711(6) -0.0059(2) 0.0492(14) Uiso 1.000000 R
H22b H 0.3959(3) 0.8165(6) 0.0275(2) 0.0492(14) Uiso 1.000000 R
C23 C 0.3947(4) 0.7342(6) -0.0436(2) 0.0441(12) Uani 1.000000 .
C24 C 0.4467(8) 0.5195(8) -0.0668(3) 0.083(3) Uani 1.000000 .
H24a H 0.488(4) 0.537(4) -0.0930(17) 0.124(4) Uiso 1.000000 GR
H24b H 0.463(5) 0.4373(16) -0.0485(6) 0.124(4) Uiso 1.000000 GR
H24c H 0.3886(14) 0.508(5) -0.082(2) 0.124(4) Uiso 1.000000 GR
C25 C 0.1689(3) 1.1691(5) -0.02285(18) 0.0356(10) Uani 1.000000 .
C26 C 0.0970(3) 1.1239(5) -0.0510(2) 0.0382(11) Uani 1.000000 .
C27 C 0.0208(4) 1.1991(6) -0.0469(2) 0.0444(12) Uani 1.000000 .
H27 H -0.0293(4) 1.1739(6) -0.0664(2) 0.0533(14) Uiso 1.000000 R
C28 C 0.0166(4) 1.3093(6) -0.0152(2) 0.0495(14) Uani 1.000000 .
H28 H -0.0357(4) 1.3592(6) -0.0132(2) 0.0594(16) Uiso 1.000000 R
C29 C 0.0886(4) 1.3459(6) 0.0133(2) 0.0442(12) Uani 1.000000 .
H29 H 0.0849(4) 1.4203(6) 0.0354(2) 0.0531(15) Uiso 1.000000 R
C30 C 0.1667(4) 1.2768(5) 0.01062(19) 0.0406(11) Uani 1.000000 .
C31 C 0.2760(7) 1.4589(9) 0.0324(4) 0.081(3) Uani 1.000000 .
H31a H 0.300(4) 1.460(2) -0.0013(12) 0.121(4) Uiso 1.000000 GR
H31b H 0.2279(13) 1.5232(14) 0.034(3) 0.121(4) Uiso 1.000000 GR
H31c H 0.321(4) 1.484(3) 0.0572(18) 0.121(4) Uiso 1.000000 GR
C32 C 0.2427(4) 1.3173(7) 0.0443(2) 0.0510(14) Uani 1.000000 .
H32 H 0.2909(4) 1.2523(7) 0.0390(2) 0.0612(17) Uiso 1.000000 R
C33 C 0.2182(6) 1.3088(8) 0.0994(2) 0.072(2) Uani 1.000000 .
H33a H 0.184(4) 1.388(3) 0.1081(7) 0.108(3) Uiso 1.000000 GR
H33b H 0.184(4) 1.228(4) 0.1046(6) 0.108(3) Uiso 1.000000 GR
H33c H 0.2709(6) 1.305(7) 0.1209(3) 0.108(3) Uiso 1.000000 GR
C34 C 0.0983(4) 0.9989(6) -0.0843(2) 0.0434(12) Uani 1.000000 .
H34 H 0.1397(4) 0.9341(6) -0.0678(2) 0.0521(14) Uiso 1.000000 R
C35 C 0.0120(5) 0.9302(7) -0.0879(3) 0.0530(14) Uani 1.000000 .
H35a H -0.0134(16) 0.928(5) -0.0547(5) 0.079(2) Uiso 1.000000 GR
H35b H -0.0266(12) 0.980(3) -0.1113(16) 0.079(2) Uiso 1.000000 GR
H35c H 0.0195(6) 0.8382(19) -0.100(2) 0.079(2) Uiso 1.000000 GR
C36 C 0.1309(5) 1.0257(7) -0.1365(3) 0.0604(18) Uani 1.000000 .
H36a H 0.090(2) 1.085(5) -0.1548(9) 0.091(3) Uiso 1.000000 GR
H36b H 0.1879(19) 1.069(6) -0.1339(3) 0.091(3) Uiso 1.000000 GR
H36c H 0.136(4) 0.9405(9) -0.1547(9) 0.091(3) 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
Cd1 Se1 2.6583(7) . ?
Cd1 Se2 2.6311(7) . ?
Cd1 Cl1 2.5095(16) . ?
Cd1 O5 2.270(5) . ?
Se1 C1 1.868(5) . ?
Se2 C19 1.882(6) . ?
O1 C5 1.205(7) . ?
O2 C5 1.331(8) . ?
O2 C6 1.460(9) . ?
O3 C23 1.201(7) . ?
O4 C23 1.324(7) . ?
O4 C24 1.456(8) . ?
O5 N5 1.170(6) . ?
O6 N5 1.223(8) . ?
O7 N5 1.303(7) . ?
N1 C1 1.353(7) . ?
N1 C2 1.393(9) . ?
N1 C4 1.461(8) . ?
N2 C1 1.335(7) . ?
N2 C3 1.405(7) . ?
N2 C7 1.439(7) . ?
N3 C19 1.351(7) . ?
N3 C21 1.378(7) . ?
N3 C22 1.450(7) . ?
N4 C19 1.339(7) . ?
N4 C20 1.389(7) . ?
N4 C25 1.449(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.360(10) . ?
C3 H3 0.9500 . ?
C4 H4a 0.9900 . ?
C4 H4b 0.9900 . ?
C4 C5 1.502(9) . ?
C6 H6a 0.9800 . ?
C6 H6b 0.9800 . ?
C6 H6c 0.9800 . ?
C7 C8 1.405(7) . ?
C7 C12 1.392(7) . ?
C8 C9 1.391(8) . ?
C8 C16 1.506(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.400(8) . ?
C12 C13 1.521(7) . ?
C13 H13 1.0000 . ?
C13 C14 1.519(9) . ?
C13 C15 1.517(9) . ?
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 H16 1.0000 . ?
C16 C17 1.551(9) . ?
C16 C18 1.534(10) . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.328(8) . ?
C21 H21 0.9500 . ?
C22 H22a 0.9900 . ?
C22 H22b 0.9900 . ?
C22 C23 1.506(8) . ?
C24 H24a 0.9800 . ?
C24 H24b 0.9800 . ?
C24 H24c 0.9800 . ?
C25 C26 1.394(8) . ?
C25 C30 1.395(7) . ?
C26 C27 1.401(7) . ?
C26 C34 1.528(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.375(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(8) . ?
C30 C32 1.509(8) . ?
C31 H31a 0.9800 . ?
C31 H31b 0.9800 . ?
C31 H31c 0.9800 . ?
C31 C32 1.536(11) . ?
C32 H32 1.0000 . ?
C32 C33 1.529(9) . ?
C33 H33a 0.9800 . ?
C33 H33b 0.9800 . ?
C33 H33c 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.498(9) . ?
C34 C36 1.518(9) . ?
C35 H35a 0.9800 . ?
C35 H35b 0.9800 . ?
C35 H35c 0.9800 . ?
C36 H36a 0.9800 . ?
C36 H36b 0.9800 . ?
C36 H36c 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 Cd1 Se1 112.15(2) . . ?
Cl1 Cd1 Se1 112.10(4) . . ?
Cl1 Cd1 Se2 114.04(4) . . ?
O5 Cd1 Se1 91.21(13) . . ?
O5 Cd1 Se2 117.28(15) . . ?
O5 Cd1 Cl1 107.96(15) . . ?
C1 Se1 Cd1 94.81(16) . . ?
C19 Se2 Cd1 98.80(15) . . ?
C6 O2 C5 116.8(5) . . ?
C24 O4 C23 117.0(5) . . ?
N5 O5 Cd1 109.9(4) . . ?
C2 N1 C1 109.5(5) . . ?
C4 N1 C1 123.7(5) . . ?
C4 N1 C2 125.6(5) . . ?
C3 N2 C1 109.9(5) . . ?
C7 N2 C1 124.4(5) . . ?
C7 N2 C3 124.4(5) . . ?
C21 N3 C19 108.8(5) . . ?
C22 N3 C19 125.7(5) . . ?
C22 N3 C21 125.3(5) . . ?
C20 N4 C19 109.1(5) . . ?
C25 N4 C19 127.2(4) . . ?
C25 N4 C20 123.7(4) . . ?
O6 N5 O5 121.9(6) . . ?
O7 N5 O5 120.5(5) . . ?
O7 N5 O6 117.6(6) . . ?
N1 C1 Se1 126.0(4) . . ?
N2 C1 Se1 126.8(4) . . ?
N2 C1 N1 107.2(5) . . ?
H2 C2 N1 126.5(3) . . ?
C3 C2 N1 107.0(5) . . ?
C3 C2 H2 126.5(4) . . ?
C2 C3 N2 106.4(6) . . ?
H3 C3 N2 126.8(3) . . ?
H3 C3 C2 126.8(4) . . ?
H4a C4 N1 109.8(3) . . ?
H4b C4 N1 109.8(3) . . ?
H4b C4 H4a 108.2 . . ?
C5 C4 N1 109.6(5) . . ?
C5 C4 H4a 109.8(3) . . ?
C5 C4 H4b 109.8(4) . . ?
O2 C5 O1 125.3(7) . . ?
C4 C5 O1 125.2(7) . . ?
C4 C5 O2 109.6(5) . . ?
H6a C6 O2 109.5 . . ?
H6b C6 O2 109.5 . . ?
H6b C6 H6a 109.5 . . ?
H6c C6 O2 109.5 . . ?
H6c C6 H6a 109.5 . . ?
H6c C6 H6b 109.5 . . ?
C8 C7 N2 119.3(5) . . ?
C12 C7 N2 117.6(5) . . ?
C12 C7 C8 123.1(5) . . ?
C9 C8 C7 117.4(5) . . ?
C16 C8 C7 122.3(5) . . ?
C16 C8 C9 120.4(5) . . ?
H9 C9 C8 119.6(3) . . ?
C10 C9 C8 120.8(5) . . ?
C10 C9 H9 119.6(3) . . ?
H10 C10 C9 119.8(3) . . ?
C11 C10 C9 120.3(5) . . ?
C11 C10 H10 119.8(3) . . ?
H11 C11 C10 119.5(3) . . ?
C12 C11 C10 121.1(5) . . ?
C12 C11 H11 119.5(3) . . ?
C11 C12 C7 117.2(5) . . ?
C13 C12 C7 122.7(5) . . ?
C13 C12 C11 120.1(5) . . ?
H13 C13 C12 107.4(3) . . ?
C14 C13 C12 111.2(5) . . ?
C14 C13 H13 107.4(4) . . ?
C15 C13 C12 111.9(5) . . ?
C15 C13 H13 107.4(4) . . ?
C15 C13 C14 111.4(6) . . ?
H14a C14 C13 109.5 . . ?
H14b C14 C13 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C13 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H15a C15 C13 109.5 . . ?
H15b C15 C13 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C13 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H16 C16 C8 107.8(3) . . ?
C17 C16 C8 110.7(6) . . ?
C17 C16 H16 107.8(4) . . ?
C18 C16 C8 112.1(5) . . ?
C18 C16 H16 107.8(4) . . ?
C18 C16 C17 110.4(5) . . ?
H17a C17 C16 109.5 . . ?
H17b C17 C16 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C16 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H18a C18 C16 109.5 . . ?
H18b C18 C16 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C16 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
N3 C19 Se2 126.8(4) . . ?
N4 C19 Se2 126.2(4) . . ?
N4 C19 N3 106.9(5) . . ?
H20 C20 N4 126.4(3) . . ?
C21 C20 N4 107.2(5) . . ?
C21 C20 H20 126.4(3) . . ?
C20 C21 N3 107.9(5) . . ?
H21 C21 N3 126.1(3) . . ?
H21 C21 C20 126.1(3) . . ?
H22a C22 N3 109.5(3) . . ?
H22b C22 N3 109.5(3) . . ?
H22b C22 H22a 108.1 . . ?
C23 C22 N3 110.6(4) . . ?
C23 C22 H22a 109.5(3) . . ?
C23 C22 H22b 109.5(3) . . ?
O4 C23 O3 126.5(6) . . ?
C22 C23 O3 124.1(5) . . ?
C22 C23 O4 109.3(4) . . ?
H24a C24 O4 109.5 . . ?
H24b C24 O4 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 O4 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?
C26 C25 N4 118.3(5) . . ?
C30 C25 N4 117.9(5) . . ?
C30 C25 C26 123.8(5) . . ?
C27 C26 C25 116.3(5) . . ?
C34 C26 C25 123.3(5) . . ?
C34 C26 C27 120.4(5) . . ?
H27 C27 C26 119.2(4) . . ?
C28 C27 C26 121.6(6) . . ?
C28 C27 H27 119.2(4) . . ?
H28 C28 C27 120.2(4) . . ?
C29 C28 C27 119.5(5) . . ?
C29 C28 H28 120.2(3) . . ?
H29 C29 C28 119.1(3) . . ?
C30 C29 C28 121.8(5) . . ?
C30 C29 H29 119.1(3) . . ?
C29 C30 C25 116.8(5) . . ?
C32 C30 C25 123.5(5) . . ?
C32 C30 C29 119.7(5) . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
C32 C31 H31a 109.5 . . ?
C32 C31 H31b 109.5 . . ?
C32 C31 H31c 109.5 . . ?
C31 C32 C30 112.4(5) . . ?
H32 C32 C30 108.0(3) . . ?
H32 C32 C31 108.0(5) . . ?
C33 C32 C30 110.1(6) . . ?
C33 C32 C31 110.1(6) . . ?
C33 C32 H32 108.0(4) . . ?
H33a C33 C32 109.5 . . ?
H33b C33 C32 109.5 . . ?
H33b C33 H33a 109.5 . . ?
H33c C33 C32 109.5 . . ?
H33c C33 H33a 109.5 . . ?
H33c C33 H33b 109.5 . . ?
H34 C34 C26 106.8(3) . . ?
C35 C34 C26 112.4(5) . . ?
C35 C34 H34 106.8(4) . . ?
C36 C34 C26 113.6(5) . . ?
C36 C34 H34 106.8(4) . . ?
C36 C34 C35 109.9(5) . . ?
H35a C35 C34 109.5 . . ?
H35b C35 C34 109.5 . . ?
H35b C35 H35a 109.5 . . ?
H35c C35 C34 109.5 . . ?
H35c C35 H35a 109.5 . . ?
H35c C35 H35b 109.5 . . ?
H36a C36 C34 109.5 . . ?
H36b C36 C34 109.5 . . ?
H36b C36 H36a 109.5 . . ?
H36c C36 C34 109.5 . . ?
H36c C36 H36a 109.5 . . ?
H36c C36 H36b 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1442189'
_audit_update_record             
;
2016-02-23 deposited with the CCDC.
2016-02-25 downloaded from the CCDC.
;
_audit_creation_date             2016-02-24
_audit_creation_method           
;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_chemical_formula_moiety         '3(C72 H96 Cd N8 O8 Se4), 15(Cl0.33 O1.33)'
_chemical_formula_sum            'C216 H288 Cd3 Cl5 N24 O44 Se12'
_chemical_formula_weight         5386.84
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.01920 0.00962 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
Cl 0.36843 0.69943 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
H 0.00000 0.00000 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
O 0.05239 0.03377 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
N 0.03256 0.01839 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
Cd 0.15708 4.73503 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
Se -0.79210 1.18296 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'

_space_group_crystal_system      cubic
_space_group_IT_number           219
_space_group_name_H-M_alt        'F -4 3 c'
_space_group_name_Hall           'F -4c 2 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,z,-y
3 -x+1/2,-z,y
4 -z+1/2,-y,x
5 z+1/2,-y,-x
6 y+1/2,-x,-z
7 -y+1/2,x,-z
8 z,x,y
9 y,z,x
10 -y,-z,x
11 z,-x,-y
12 -y,z,-x
13 -z,-x,y
14 -z,x,-y
15 y,-z,-x
16 x,-y,-z
17 -x,y,-z
18 -x,-y,z
19 -y+1/2,-x,z
20 y+1/2,x,z
21 -z+1/2,y,-x
22 z+1/2,y,x
23 x+1/2,-z,-y
24 x+1/2,z,y
25 x,y+1/2,z+1/2
26 -x+1/2,z+1/2,-y+1/2
27 -x+1/2,-z+1/2,y+1/2
28 -z+1/2,-y+1/2,x+1/2
29 z+1/2,-y+1/2,-x+1/2
30 y+1/2,-x+1/2,-z+1/2
31 -y+1/2,x+1/2,-z+1/2
32 z,x+1/2,y+1/2
33 y,z+1/2,x+1/2
34 -y,-z+1/2,x+1/2
35 z,-x+1/2,-y+1/2
36 -y,z+1/2,-x+1/2
37 -z,-x+1/2,y+1/2
38 -z,x+1/2,-y+1/2
39 y,-z+1/2,-x+1/2
40 x,-y+1/2,-z+1/2
41 -x,y+1/2,-z+1/2
42 -x,-y+1/2,z+1/2
43 -y+1/2,-x+1/2,z+1/2
44 y+1/2,x+1/2,z+1/2
45 -z+1/2,y+1/2,-x+1/2
46 z+1/2,y+1/2,x+1/2
47 x+1/2,-z+1/2,-y+1/2
48 x+1/2,z+1/2,y+1/2
49 x+1/2,y,z+1/2
50 -x+1,z,-y+1/2
51 -x+1,-z,y+1/2
52 -z+1,-y,x+1/2
53 z+1,-y,-x+1/2
54 y+1,-x,-z+1/2
55 -y+1,x,-z+1/2
56 z+1/2,x,y+1/2
57 y+1/2,z,x+1/2
58 -y+1/2,-z,x+1/2
59 z+1/2,-x,-y+1/2
60 -y+1/2,z,-x+1/2
61 -z+1/2,-x,y+1/2
62 -z+1/2,x,-y+1/2
63 y+1/2,-z,-x+1/2
64 x+1/2,-y,-z+1/2
65 -x+1/2,y,-z+1/2
66 -x+1/2,-y,z+1/2
67 -y+1,-x,z+1/2
68 y+1,x,z+1/2
69 -z+1,y,-x+1/2
70 z+1,y,x+1/2
71 x+1,-z,-y+1/2
72 x+1,z,y+1/2
73 x+1/2,y+1/2,z
74 -x+1,z+1/2,-y
75 -x+1,-z+1/2,y
76 -z+1,-y+1/2,x
77 z+1,-y+1/2,-x
78 y+1,-x+1/2,-z
79 -y+1,x+1/2,-z
80 z+1/2,x+1/2,y
81 y+1/2,z+1/2,x
82 -y+1/2,-z+1/2,x
83 z+1/2,-x+1/2,-y
84 -y+1/2,z+1/2,-x
85 -z+1/2,-x+1/2,y
86 -z+1/2,x+1/2,-y
87 y+1/2,-z+1/2,-x
88 x+1/2,-y+1/2,-z
89 -x+1/2,y+1/2,-z
90 -x+1/2,-y+1/2,z
91 -y+1,-x+1/2,z
92 y+1,x+1/2,z
93 -z+1,y+1/2,-x
94 z+1,y+1/2,x
95 x+1,-z+1/2,-y
96 x+1,z+1/2,y

_cell_length_a                   39.4115(4)
_cell_length_b                   39.4115(4)
_cell_length_c                   39.4115(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     61216.6(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3556
_cell_measurement_temperature    293
_cell_measurement_theta_max      66.5660
_cell_measurement_theta_min      4.4790
_exptl_absorpt_coefficient_mu    4.166
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.1689
_exptl_crystal_description       block
_exptl_crystal_F_000             21926.3756
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            12575
_diffrn_reflns_theta_full        71.088865
_diffrn_reflns_theta_max         71.09
_diffrn_reflns_theta_min         3.72
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9982
_diffrn_measured_fraction_theta_max 0.9864
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   29.00   91.00   1.0000   32.4200
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -128.0000   17.0000 62

#__ type_ start__ end____ width___ exp.time_
  2 omega  107.00  168.00   1.0000   32.4200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000   -5.0000 61

#__ type_ start__ end____ width___ exp.time_
  3 omega   55.00   92.00   1.0000   32.4200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -53.0000   -1.0000 37

#__ type_ start__ end____ width___ exp.time_
  4 omega  -52.00  -27.00   1.0000    8.1100
omega____ theta____ kappa____ phi______ frames
    -        0.0000  128.0000   91.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0080315000
_diffrn_orient_matrix_UB_12      -0.0067937000
_diffrn_orient_matrix_UB_13      0.0376989000
_diffrn_orient_matrix_UB_21      -0.0236209000
_diffrn_orient_matrix_UB_22      -0.0311125000
_diffrn_orient_matrix_UB_23      -0.0007115000
_diffrn_orient_matrix_UB_31      0.0300595000
_diffrn_orient_matrix_UB_32      -0.0225852000
_diffrn_orient_matrix_UB_33      -0.0105742000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           n/a
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           n/a
_reflns_Friedel_coverage         0.583
_reflns_limit_h_max              15
_reflns_limit_h_min              -26
_reflns_limit_k_max              47
_reflns_limit_k_min              -48
_reflns_limit_l_max              34
_reflns_limit_l_min              -34
_reflns_number_gt                3237
_reflns_number_total             3950
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.760454
_refine_diff_density_min         -0.310537
_refine_diff_density_rms         0.076759
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.001(13)
_refine_ls_d_res_high            0.814907
_refine_ls_d_res_low             11.377121
_refine_ls_goodness_of_fit_ref   1.052672
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    37
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3950
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.052911
_refine_ls_R_factor_gt           0.041308
_refine_ls_restrained_S_all      1.052672
_refine_ls_shift/su_max          1.8004
_refine_ls_shift/su_mean         0.0647
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0735P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.126640
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
Cd1 Cd 0.000000 0.000000 0.250000 0.0696(2) Uani 1.000000 S
Se1 Se -0.016128(15) 0.060935(15) 0.228417(17) 0.07345(19) Uani 1.000000 .
Cl1 Cl 0.500000 0.000000 0.000000 0.0882(13) Uani 0.999960 S
Cl2 Cl 0.11869(16) 0.11869(16) 0.11869(16) 0.187(3) Uani 1.000000 S
O1 O 0.01406(16) 0.08984(13) 0.14811(12) 0.1063(16) Uani 1.000000 .
O2 O 0.03315(17) 0.04063(14) 0.12864(13) 0.1262(19) Uani 1.000000 .
O3 O 0.48017(17) 0.01983(17) 0.01983(17) 0.211(6) Uani 1.000000 S
N1 N 0.05016(12) 0.08279(12) 0.20714(10) 0.0674(11) Uani 1.000000 .
N2 N 0.03022(11) 0.11332(11) 0.24776(12) 0.0703(11) Uani 1.000000 .
C1 C 0.02376(13) 0.08592(13) 0.22803(13) 0.0629(12) Uani 1.000000 .
C2 C 0.07280(16) 0.10834(18) 0.21346(15) 0.0817(16) Uani 1.000000 .
H2 H 0.09328(16) 0.11168(18) 0.20224(15) 0.0980(19) Uiso 1.000000 R
C3 C 0.06086(16) 0.12716(17) 0.23779(16) 0.0837(17) Uani 1.000000 .
H3 H 0.07108(16) 0.14642(17) 0.24682(16) 0.100(2) Uiso 1.000000 R
C4 C 0.00855(14) 0.12571(14) 0.27497(13) 0.0680(13) Uani 1.000000 .
C5 C -0.02036(15) 0.14409(15) 0.26646(13) 0.0730(15) Uani 1.000000 .
C6 C -0.04065(17) 0.15533(17) 0.29305(16) 0.0858(18) Uani 1.000000 .
H6 H -0.06035(17) 0.16755(17) 0.28866(16) 0.103(2) Uiso 1.000000 R
C7 C -0.0311(2) 0.14807(18) 0.32660(16) 0.0935(19) Uani 1.000000 .
H7 H -0.0449(2) 0.15534(18) 0.34430(16) 0.112(2) Uiso 1.000000 R
C8 C -0.00244(19) 0.13081(16) 0.33380(14) 0.0845(16) Uani 1.000000 .
H8 H 0.00357(19) 0.12722(16) 0.35634(14) 0.1014(19) Uiso 1.000000 R
C9 C 0.01823(17) 0.11831(14) 0.30820(14) 0.0756(15) Uani 1.000000 .
C10 C 0.05045(18) 0.09913(17) 0.31676(16) 0.0874(18) Uani 1.000000 .
H10 H 0.05847(18) 0.08768(17) 0.29619(16) 0.105(2) Uiso 1.000000 R
C11 C 0.0784(2) 0.1233(2) 0.3291(3) 0.124(3) Uani 1.000000 .
H11a H 0.0821(15) 0.1406(12) 0.3124(10) 0.187(5) Uiso 1.000000 G
H11b H 0.0716(9) 0.1335(16) 0.3501(11) 0.187(5) Uiso 1.000000 G
H11c H 0.0990(6) 0.1108(4) 0.332(2) 0.187(5) Uiso 1.000000 G
C12 C 0.0440(2) 0.0717(2) 0.34464(18) 0.114(3) Uani 1.000000 .
H12a H 0.0416(17) 0.0826(2) 0.3663(3) 0.171(4) Uiso 1.000000 G
H12b H 0.0236(9) 0.0595(12) 0.3394(9) 0.171(4) Uiso 1.000000 G
H12c H 0.0628(8) 0.0562(10) 0.3453(12) 0.171(4) Uiso 1.000000 G
C13 C -0.02961(19) 0.15384(17) 0.23050(16) 0.0879(18) Uani 1.000000 .
H13 H -0.01521(19) 0.14072(17) 0.21505(16) 0.105(2) Uiso 1.000000 R
C14 C -0.0224(3) 0.1916(2) 0.2245(2) 0.119(3) Uani 1.000000 .
H14a H -0.0348(14) 0.2049(2) 0.2407(12) 0.178(4) Uiso 1.000000 G
H14b H 0.0015(3) 0.1958(4) 0.2271(17) 0.178(4) Uiso 1.000000 G
H14c H -0.0293(17) 0.1977(5) 0.2020(7) 0.178(4) Uiso 1.000000 G
C15 C -0.0667(2) 0.1457(2) 0.2221(2) 0.120(3) Uani 1.000000 .
H15a H -0.0712(5) 0.1223(5) 0.2271(17) 0.180(4) Uiso 1.000000 G
H15b H -0.0813(2) 0.1599(13) 0.2355(13) 0.180(4) Uiso 1.000000 G
H15c H -0.0707(5) 0.1499(17) 0.1985(4) 0.180(4) Uiso 1.000000 G
C16 C 0.05366(18) 0.05772(16) 0.18093(15) 0.0819(16) Uani 1.000000 .
H16a H 0.07714(18) 0.0567(12) 0.1736(4) 0.0983(19) Uiso 1.000000 R
H16b H 0.0478(12) 0.0356(4) 0.1899(3) 0.0983(19) Uiso 1.000000 R
C17 C 0.0313(2) 0.06575(16) 0.15100(15) 0.0854(18) Uani 1.000000 .
C18 C 0.0161(4) 0.0485(3) 0.0961(2) 0.211(7) Uani 1.000000 .
H18a H 0.0326(7) 0.057(4) 0.0800(12) 0.316(10) Uiso 1.000000 G
H18b H 0.006(3) 0.0284(10) 0.0874(19) 0.316(10) Uiso 1.000000 G
H18c H -0.001(3) 0.066(3) 0.0997(8) 0.316(10) Uiso 1.000000 G
O5 O 0.1431(4) 0.1108(6) 0.1032(4) 0.47(2) Uani 1.000000 .
O6 O 0.1357(6) 0.1357(6) 0.1357(6) 0.61(6) Uani 1.000000 S


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 Se1 2.6258(6) 18
Cd1 Se1 2.6258(6) .
Cd1 Se1 2.6258(6) 54_455
Cd1 Se1 2.6258(6) 55_455
Se1 C1 1.855(5) .
Cl1 O3 1.354(11) 16
Cl1 O3 1.354(11) .
Cl1 O3 1.354(11) 18_655
Cl1 O3 1.354(11) 17_655
Cl2 O5 1.181(11) .
Cl2 O5 1.181(11) 9
Cl2 O5 1.181(11) 8
Cl2 O6 1.16(4) .
O1 C17 1.172(8) .
O2 C17 1.327(8) .
O2 C18 1.482(11) .
N1 C1 1.333(7) .
N1 C2 1.368(8) .
N1 C16 1.436(7) .
N2 C1 1.355(7) .
N2 C3 1.382(7) .
N2 C4 1.455(7) .
C2 H2 0.9300 .
C2 C3 1.300(8) .
C3 H3 0.9300 .
C4 C5 1.391(8) .
C4 C9 1.395(8) .
C5 C6 1.391(8) .
C5 C13 1.513(8) .
C6 H6 0.9300 .
C6 C7 1.404(9) .
C7 H7 0.9300 .
C7 C8 1.349(9) .
C8 H8 0.9300 .
C8 C9 1.387(8) .
C9 C10 1.516(9) .
C10 H10 0.9800 .
C10 C11 1.534(11) .
C10 C12 1.562(10) .
C11 H11a 0.9600 .
C11 H11b 0.9600 .
C11 H11c 0.9600 .
C12 H12a 0.9600 .
C12 H12b 0.9600 .
C12 H12c 0.9600 .
C13 H13 0.9800 .
C13 C14 1.533(10) .
C13 C15 1.531(11) .
C14 H14a 0.9600 .
C14 H14b 0.9600 .
C14 H14c 0.9600 .
C15 H15a 0.9600 .
C15 H15b 0.9600 .
C15 H15c 0.9600 .
C16 H16a 0.9700 .
C16 H16b 0.9700 .
C16 C17 1.507(9) .
C18 H18a 0.9600 .
C18 H18b 0.9600 .
C18 H18c 0.9600 .
O5 O6 1.64(4) .

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
Se1 Cd1 Se1 142.20(3) . 18
Se1 Cd1 Se1 96.024(10) 54_455 18
Se1 Cd1 Se1 96.024(9) 54_455 .
Se1 Cd1 Se1 96.024(9) 55_455 18
Se1 Cd1 Se1 96.024(10) 55_455 .
Se1 Cd1 Se1 142.20(3) 55_455 54_455
C1 Se1 Cd1 106.44(15) . 18
O3 Cl1 O3 109.5(3) 16 .
O3 Cl1 O3 109.5(3) 17_655 .
O3 Cl1 O3 109.5(3) 17_655 16
O3 Cl1 O3 109.5(3) 18_655 .
O3 Cl1 O3 109.5(3) 18_655 16
O3 Cl1 O3 109.5(3) 18_655 17_655
O5 Cl2 O5 120.0 8 .
O5 Cl2 O5 120.0 9 .
O5 Cl2 O5 120.0 9 8
O6 Cl2 O5 88.9(14) . .
O6 Cl2 O5 88.9(14) . 8
O6 Cl2 O5 88.9(14) . 9
C18 O2 C17 113.2(7) . .
C2 N1 C1 109.2(5) . .
C16 N1 C1 125.7(5) . .
C16 N1 C2 125.1(5) . .
C3 N2 C1 108.4(5) . .
C4 N2 C1 125.5(4) . .
C4 N2 C3 126.1(5) . .
N1 C1 Se1 128.1(4) . .
N2 C1 Se1 125.3(4) . .
N2 C1 N1 106.4(5) . .
H2 C2 N1 125.7(3) . .
C3 C2 N1 108.6(5) . .
C3 C2 H2 125.7(4) . .
C2 C3 N2 107.5(6) . .
H3 C3 N2 126.3(3) . .
H3 C3 C2 126.3(4) . .
C5 C4 N2 118.5(5) . .
C9 C4 N2 117.5(5) . .
C9 C4 C5 124.0(5) . .
C6 C5 C4 117.1(5) . .
C13 C5 C4 123.7(5) . .
C13 C5 C6 119.1(6) . .
H6 C6 C5 120.3(4) . .
C7 C6 C5 119.4(6) . .
C7 C6 H6 120.3(4) . .
H7 C7 C6 119.2(4) . .
C8 C7 C6 121.7(6) . .
C8 C7 H7 119.2(4) . .
H8 C8 C7 119.4(4) . .
C9 C8 C7 121.2(6) . .
C9 C8 H8 119.4(4) . .
C8 C9 C4 116.6(6) . .
C10 C9 C4 122.8(5) . .
C10 C9 C8 120.5(6) . .
H10 C10 C9 108.4(3) . .
C11 C10 C9 111.2(6) . .
C11 C10 H10 108.4(5) . .
C12 C10 C9 111.4(6) . .
C12 C10 H10 108.4(4) . .
C12 C10 C11 108.9(6) . .
H11a C11 C10 109.5 . .
H11b C11 C10 109.5 . .
H11b C11 H11a 109.5 . .
H11c C11 C10 109.5 . .
H11c C11 H11a 109.5 . .
H11c C11 H11b 109.5 . .
H12a C12 C10 109.5 . .
H12b C12 C10 109.5 . .
H12b C12 H12a 109.5 . .
H12c C12 C10 109.5 . .
H12c C12 H12a 109.5 . .
H12c C12 H12b 109.5 . .
H13 C13 C5 108.0(3) . .
C14 C13 C5 110.3(6) . .
C14 C13 H13 108.0(4) . .
C15 C13 C5 112.2(6) . .
C15 C13 H13 108.0(5) . .
C15 C13 C14 110.3(7) . .
H14a C14 C13 109.5 . .
H14b C14 C13 109.5 . .
H14b C14 H14a 109.5 . .
H14c C14 C13 109.5 . .
H14c C14 H14a 109.5 . .
H14c C14 H14b 109.5 . .
H15a C15 C13 109.5 . .
H15b C15 C13 109.5 . .
H15b C15 H15a 109.5 . .
H15c C15 C13 109.5 . .
H15c C15 H15a 109.5 . .
H15c C15 H15b 109.5 . .
H16a C16 N1 109.6(14) . .
H16b C16 N1 109.6(14) . .
H16b C16 H16a 107(6) . .
C17 C16 N1 111.2(5) . .
C17 C16 H16a 109.6(14) . .
C17 C16 H16b 109.6(15) . .
O2 C17 O1 124.9(7) . .
C16 C17 O1 125.8(6) . .
C16 C17 O2 109.3(6) . .
H18a C18 O2 109.5 . .
H18b C18 O2 109.5 . .
H18b C18 H18a 109.5 . .
H18c C18 O2 109.5 . .
H18c C18 H18a 109.5 . .
H18c C18 H18b 109.5 . .
O6 O5 Cl2 45.1(11) . .
O5 O6 Cl2 46.0(13) . .
O5 O6 Cl2 46.0(13) 8 .
O5 O6 Cl2 46.0(13) 9 .
O5 O6 O5 77(2) 8 .
O5 O6 O5 77(2) 9 .
O5 O6 O5 77(2) 9 8

_olex2_date_sample_data_collection 1421653551.84
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1442190'
_audit_update_record             
;
2016-02-23 deposited with the CCDC.
2016-02-25 downloaded from the CCDC.
;
_audit_creation_date             2016-02-24
_audit_creation_method           
;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_chemical_formula_moiety         
'3(C72 H96 N8 O8 Se4 Zn), 3(Cl0.33 O1.33), 4(Cl1 O3), 4(O3)'
_chemical_formula_sum            'C216 H288 Cl5 N24 O52 Se12 Zn3'
_chemical_formula_weight         5373.79
_chemical_absolute_configuration unk
_chemical_oxdiff_formula         'C10 H19 N2 O4 Zn'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.01920 0.00962 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
Cl 0.36843 0.69943 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
H 0.00000 0.00000 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
Zn -1.55628 0.70462 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
O 0.05239 0.03377 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
N 0.03256 0.01839 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
Se -0.79210 1.18296 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'

_space_group_crystal_system      cubic
_space_group_IT_number           219
_space_group_name_H-M_alt        'F -4 3 c'
_space_group_name_Hall           'F -4c 2 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,z,-y
3 -x+1/2,-z,y
4 -z+1/2,-y,x
5 z+1/2,-y,-x
6 y+1/2,-x,-z
7 -y+1/2,x,-z
8 z,x,y
9 y,z,x
10 -y,-z,x
11 z,-x,-y
12 -y,z,-x
13 -z,-x,y
14 -z,x,-y
15 y,-z,-x
16 x,-y,-z
17 -x,y,-z
18 -x,-y,z
19 -y+1/2,-x,z
20 y+1/2,x,z
21 -z+1/2,y,-x
22 z+1/2,y,x
23 x+1/2,-z,-y
24 x+1/2,z,y
25 x,y+1/2,z+1/2
26 -x+1/2,z+1/2,-y+1/2
27 -x+1/2,-z+1/2,y+1/2
28 -z+1/2,-y+1/2,x+1/2
29 z+1/2,-y+1/2,-x+1/2
30 y+1/2,-x+1/2,-z+1/2
31 -y+1/2,x+1/2,-z+1/2
32 z,x+1/2,y+1/2
33 y,z+1/2,x+1/2
34 -y,-z+1/2,x+1/2
35 z,-x+1/2,-y+1/2
36 -y,z+1/2,-x+1/2
37 -z,-x+1/2,y+1/2
38 -z,x+1/2,-y+1/2
39 y,-z+1/2,-x+1/2
40 x,-y+1/2,-z+1/2
41 -x,y+1/2,-z+1/2
42 -x,-y+1/2,z+1/2
43 -y+1/2,-x+1/2,z+1/2
44 y+1/2,x+1/2,z+1/2
45 -z+1/2,y+1/2,-x+1/2
46 z+1/2,y+1/2,x+1/2
47 x+1/2,-z+1/2,-y+1/2
48 x+1/2,z+1/2,y+1/2
49 x+1/2,y,z+1/2
50 -x+1,z,-y+1/2
51 -x+1,-z,y+1/2
52 -z+1,-y,x+1/2
53 z+1,-y,-x+1/2
54 y+1,-x,-z+1/2
55 -y+1,x,-z+1/2
56 z+1/2,x,y+1/2
57 y+1/2,z,x+1/2
58 -y+1/2,-z,x+1/2
59 z+1/2,-x,-y+1/2
60 -y+1/2,z,-x+1/2
61 -z+1/2,-x,y+1/2
62 -z+1/2,x,-y+1/2
63 y+1/2,-z,-x+1/2
64 x+1/2,-y,-z+1/2
65 -x+1/2,y,-z+1/2
66 -x+1/2,-y,z+1/2
67 -y+1,-x,z+1/2
68 y+1,x,z+1/2
69 -z+1,y,-x+1/2
70 z+1,y,x+1/2
71 x+1,-z,-y+1/2
72 x+1,z,y+1/2
73 x+1/2,y+1/2,z
74 -x+1,z+1/2,-y
75 -x+1,-z+1/2,y
76 -z+1,-y+1/2,x
77 z+1,-y+1/2,-x
78 y+1,-x+1/2,-z
79 -y+1,x+1/2,-z
80 z+1/2,x+1/2,y
81 y+1/2,z+1/2,x
82 -y+1/2,-z+1/2,x
83 z+1/2,-x+1/2,-y
84 -y+1/2,z+1/2,-x
85 -z+1/2,-x+1/2,y
86 -z+1/2,x+1/2,-y
87 y+1/2,-z+1/2,-x
88 x+1/2,-y+1/2,-z
89 -x+1/2,y+1/2,-z
90 -x+1/2,-y+1/2,z
91 -y+1,-x+1/2,z
92 y+1,x+1/2,z
93 -z+1,y+1/2,-x
94 z+1,y+1/2,x
95 x+1,-z+1/2,-y
96 x+1,z+1/2,y

_cell_length_a                   38.8082(5)
_cell_length_b                   38.8082(5)
_cell_length_c                   38.8082(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     58448.3(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3783
_cell_measurement_temperature    150
_cell_measurement_theta_max      70.5900
_cell_measurement_theta_min      4.5300
_exptl_absorpt_coefficient_mu    2.952
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.2213
_exptl_crystal_description       block
_exptl_crystal_F_000             21967.2044
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            10666
_diffrn_reflns_theta_full        71.537939
_diffrn_reflns_theta_max         71.54
_diffrn_reflns_theta_min         4.56
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9939
_diffrn_measured_fraction_theta_max 0.8351
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -62.00  -26.00   1.0000    1.5400
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   77.0000   10.0000 36

#__ type_ start__ end____ width___ exp.time_
  2 omega  -17.00   28.00   1.0000    1.5400
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   77.0000   10.0000 45

#__ type_ start__ end____ width___ exp.time_
  3 omega   98.00  167.00   1.0000    1.5400
omega____ theta____ kappa____ phi______ frames
    -      109.9868   77.0000 -169.0000 69

#__ type_ start__ end____ width___ exp.time_
  4 omega  100.00  127.00   1.0000    1.5400
omega____ theta____ kappa____ phi______ frames
    -      109.9868   77.0000  -90.0000 27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0116971000
_diffrn_orient_matrix_UB_12      -0.0365171000
_diffrn_orient_matrix_UB_13      -0.0102182000
_diffrn_orient_matrix_UB_21      -0.0150058000
_diffrn_orient_matrix_UB_22      0.0053503000
_diffrn_orient_matrix_UB_23      -0.0363508000
_diffrn_orient_matrix_UB_31      0.0348591000
_diffrn_orient_matrix_UB_32      0.0146056000
_diffrn_orient_matrix_UB_33      -0.0122097000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           n/a
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           n/a
_reflns_Friedel_coverage         0.712
_reflns_limit_h_max              26
_reflns_limit_h_min              -20
_reflns_limit_k_max              46
_reflns_limit_k_min              -45
_reflns_limit_l_max              32
_reflns_limit_l_min              -32
_reflns_number_gt                3709
_reflns_number_total             4075
_reflns_odcompleteness_completeness 99.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution    
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         1.629106
_refine_diff_density_min         -0.560779
_refine_diff_density_rms         0.130531
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_d_res_high            0.812749
_refine_ls_d_res_low             9.702062
_refine_ls_goodness_of_fit_ref   1.020922
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    37
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4075
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.062882
_refine_ls_R_factor_gt           0.057438
_refine_ls_restrained_S_all      1.020922
_refine_ls_shift/su_max          4.3678
_refine_ls_shift/su_mean         0.2324
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1339P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.171034
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
Se1 Se 0.764770(15) 0.692218(15) 0.478256(16) 0.03574(19) Uani 1.000000 .
Zn1 Zn 0.750000 0.750000 0.500000 0.0335(3) Uani 1.000000 S
Cl2 Cl 0.750000 0.750000 0.250000 0.0346(8) Uani 0.999960 S
O1 O 0.71478(14) 0.71207(13) 0.37637(12) 0.0570(12) Uani 1.000000 .
O2 O 0.73414(15) 0.66153(11) 0.39743(12) 0.0531(12) Uani 1.000000 .
N2 N 0.71779(11) 0.63836(12) 0.49758(12) 0.0318(9) Uani 1.000000 .
C8 C 0.76909(15) 0.60680(15) 0.51716(14) 0.0358(12) Uani 1.000000 .
N1 N 0.69712(12) 0.66998(13) 0.45658(11) 0.0347(10) Uani 1.000000 .
C18 C 0.81715(18) 0.6052(2) 0.47279(19) 0.0532(17) Uani 1.000000 .
H18a H 0.8217(4) 0.6297(4) 0.4771(14) 0.080(2) Uiso 1.000000 G
H18b H 0.83173(18) 0.5911(11) 0.4879(10) 0.080(2) Uiso 1.000000 G
H18c H 0.8223(4) 0.5998(14) 0.4487(4) 0.080(2) Uiso 1.000000 G
C7 C 0.73937(14) 0.62581(14) 0.52562(13) 0.0344(11) Uani 1.000000 .
C9 C 0.78886(16) 0.59464(16) 0.54463(15) 0.0405(13) Uani 1.000000 .
H9 H 0.80929(16) 0.58190(16) 0.54018(15) 0.0486(15) Uiso 1.000000 R
C14 C 0.66744(18) 0.62622(19) 0.5787(2) 0.0534(17) Uani 1.000000 .
H14a H 0.6669(11) 0.6069(8) 0.5625(10) 0.080(2) Uiso 1.000000 G
H14b H 0.6721(9) 0.6176(12) 0.6019(7) 0.080(2) Uiso 1.000000 G
H14c H 0.6451(3) 0.6381(5) 0.5783(16) 0.080(2) Uiso 1.000000 G
C10 C 0.77885(16) 0.60105(16) 0.57865(15) 0.0402(12) Uani 1.000000 .
H10 H 0.79273(16) 0.59282(16) 0.59706(15) 0.0482(15) Uiso 1.000000 R
C2 C 0.67400(16) 0.64381(17) 0.46246(15) 0.0422(13) Uani 1.000000 .
H2 H 0.65281(16) 0.64034(17) 0.45069(15) 0.0507(15) Uiso 1.000000 R
C11 C 0.74914(17) 0.61915(15) 0.58589(13) 0.0385(12) Uani 1.000000 .
H11 H 0.74245(17) 0.62277(15) 0.60916(13) 0.0462(14) Uiso 1.000000 R
C17 C 0.7717(2) 0.55824(18) 0.47468(19) 0.0573(19) Uani 1.000000 .
H17a H 0.7861(12) 0.54472(19) 0.4904(11) 0.086(3) Uiso 1.000000 G
H17b H 0.7473(4) 0.5534(3) 0.4794(15) 0.086(3) Uiso 1.000000 G
H17c H 0.7771(15) 0.5520(4) 0.4508(5) 0.086(3) Uiso 1.000000 G
C3 C 0.68663(14) 0.62419(16) 0.48762(15) 0.0403(13) Uani 1.000000 .
H3 H 0.67616(14) 0.60415(16) 0.49701(15) 0.0484(15) Uiso 1.000000 R
C12 C 0.72883(16) 0.63218(15) 0.55922(14) 0.0374(12) Uani 1.000000 .
C16 C 0.77888(17) 0.59731(16) 0.48020(16) 0.0419(13) Uani 1.000000 .
H16 H 0.76424(17) 0.61089(16) 0.46392(16) 0.0503(15) Uiso 1.000000 R
C4 C 0.69358(17) 0.69539(15) 0.43018(14) 0.0417(12) Uani 1.000000 .
H4a H 0.6700(4) 0.6916(13) 0.4212(3) 0.0500(15) Uiso 1.000000 R
H4b H 0.7044(12) 0.7162(7) 0.4403(2) 0.0500(15) Uiso 1.000000 R
C5 C 0.71668(18) 0.68666(15) 0.39970(14) 0.0404(13) Uani 1.000000 .
C13 C 0.69581(17) 0.65139(15) 0.56812(15) 0.0403(13) Uani 1.000000 .
H13 H 0.68790(17) 0.66349(15) 0.54678(15) 0.0484(15) Uiso 1.000000 R
C1 C 0.72406(14) 0.66639(15) 0.47786(14) 0.0346(11) Uani 1.000000 .
C15 C 0.7011(2) 0.67914(19) 0.59639(17) 0.0529(17) Uani 1.000000 .
H15a H 0.6808(7) 0.6941(10) 0.5974(11) 0.079(2) Uiso 1.000000 G
H15b H 0.7044(16) 0.66786(19) 0.6187(3) 0.079(2) Uiso 1.000000 G
H15c H 0.7215(10) 0.6930(10) 0.5909(9) 0.079(2) Uiso 1.000000 G
C6 C 0.7341(3) 0.7049(3) 0.3447(2) 0.083(3) Uani 1.000000 .
H6a H 0.7300(18) 0.7235(12) 0.3280(9) 0.124(4) Uiso 1.000000 G
H6b H 0.7587(3) 0.704(2) 0.3499(5) 0.124(4) Uiso 1.000000 G
H6c H 0.7263(16) 0.6830(12) 0.3349(12) 0.124(4) Uiso 1.000000 G
Cl1 Cl 0.62805(16) 0.62805(16) 0.37195(16) 0.174(5) Uani 1.000000 S
O3 O 0.77120(10) 0.77120(10) 0.22880(10) 0.0535(18) Uani 1.000000 S
O4 O 0.6122(5) 0.6418(4) 0.4041(4) 0.259(12) Uani 1.000000 .
O5 O 0.6686(17) 0.667(3) 0.362(2) 1.43(10) Uani 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se1 Zn1 2.4635(6) .
Se1 C1 1.871(6) .
Cl2 O3 1.425(7) .
Cl2 O3 1.425(7) 83_566
Cl2 O3 1.425(7) 33_554
Cl2 O3 1.425(7) 58_664
O1 C5 1.341(7) .
O1 C6 1.467(10) .
O2 C5 1.191(8) .
N2 C7 1.457(7) .
N2 C3 1.384(7) .
N2 C1 1.352(7) .
C8 C7 1.408(8) .
C8 C9 1.396(8) .
C8 C16 1.529(7) .
N1 C2 1.374(8) .
N1 C4 1.429(7) .
N1 C1 1.339(7) .
C18 H18a 0.9800 .
C18 H18b 0.9800 .
C18 H18c 0.9800 .
C18 C16 1.544(9) .
C7 C12 1.389(7) .
C9 H9 0.9500 .
C9 C10 1.399(8) .
C14 H14a 0.9800 .
C14 H14b 0.9800 .
C14 H14c 0.9800 .
C14 C13 1.528(9) .
C10 H10 0.9500 .
C10 C11 1.379(9) .
C2 H2 0.9500 .
C2 C3 1.332(9) .
C11 H11 0.9500 .
C11 C12 1.396(8) .
C17 H17a 0.9800 .
C17 H17b 0.9800 .
C17 H17c 0.9800 .
C17 C16 1.557(9) .
C3 H3 0.9500 .
C12 C13 1.522(8) .
C16 H16 1.0000 .
C4 H4a 0.9900 .
C4 H4b 0.9900 .
C4 C5 1.523(8) .
C13 H13 1.0000 .
C13 C15 1.551(9) .
C15 H15a 0.9800 .
C15 H15b 0.9800 .
C15 H15c 0.9800 .
C6 H6a 0.9800 .
C6 H6b 0.9800 .
C6 H6c 0.9800 .
Cl1 O4 1.489(17) .
Cl1 O4 1.489(17) 14_656
Cl1 O4 1.489(17) 15_566
O5 O5 1.66(5) 15_566
O5 O5 1.66(10) 14_656

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
C1 Se1 Zn1 107.10(17) . .
Se1 Zn1 Se1 96.738(10) 7_656 .
Se1 Zn1 Se1 139.94(3) 90_665 .
Se1 Zn1 Se1 96.738(10) 90_665 7_656
Se1 Zn1 Se1 96.738(10) 78_466 .
Se1 Zn1 Se1 139.94(3) 78_466 7_656
Se1 Zn1 Se1 96.738(10) 78_466 90_665
O3 Cl2 O3 109.5 83_566 .
O3 Cl2 O3 109.5 58_664 .
O3 Cl2 O3 109.5 58_664 83_566
O3 Cl2 O3 109.5 33_554 .
O3 Cl2 O3 109.5 33_554 83_566
O3 Cl2 O3 109.47(16) 33_554 58_664
C6 O1 C5 113.5(6) . .
C3 N2 C7 125.3(5) . .
C1 N2 C7 126.1(5) . .
C1 N2 C3 108.6(4) . .
C9 C8 C7 116.7(5) . .
C16 C8 C7 123.3(5) . .
C16 C8 C9 119.9(5) . .
C4 N1 C2 124.5(5) . .
C1 N1 C2 109.3(5) . .
C1 N1 C4 126.1(5) . .
H18b C18 H18a 109.5 . .
H18c C18 H18a 109.5 . .
H18c C18 H18b 109.5 . .
C16 C18 H18a 109.5 . .
C16 C18 H18b 109.5 . .
C16 C18 H18c 109.5 . .
C8 C7 N2 118.1(5) . .
C12 C7 N2 118.2(5) . .
C12 C7 C8 123.6(5) . .
H9 C9 C8 119.7(3) . .
C10 C9 C8 120.5(6) . .
C10 C9 H9 119.7(4) . .
H14b C14 H14a 109.5 . .
H14c C14 H14a 109.5 . .
H14c C14 H14b 109.5 . .
C13 C14 H14a 109.5 . .
C13 C14 H14b 109.5 . .
C13 C14 H14c 109.5 . .
H10 C10 C9 119.5(4) . .
C11 C10 C9 121.0(5) . .
C11 C10 H10 119.5(3) . .
H2 C2 N1 126.2(3) . .
C3 C2 N1 107.7(5) . .
C3 C2 H2 126.2(4) . .
H11 C11 C10 119.8(3) . .
C12 C11 C10 120.4(5) . .
C12 C11 H11 119.8(3) . .
H17b C17 H17a 109.5 . .
H17c C17 H17a 109.5 . .
H17c C17 H17b 109.5 . .
C16 C17 H17a 109.5 . .
C16 C17 H17b 109.5 . .
C16 C17 H17c 109.5 . .
C2 C3 N2 107.4(5) . .
H3 C3 N2 126.3(3) . .
H3 C3 C2 126.3(4) . .
C11 C12 C7 117.7(5) . .
C13 C12 C7 123.2(5) . .
C13 C12 C11 119.0(5) . .
C18 C16 C8 111.5(5) . .
C17 C16 C8 108.6(5) . .
C17 C16 C18 109.9(6) . .
H16 C16 C8 108.9(3) . .
H16 C16 C18 108.9(4) . .
H16 C16 C17 108.9(4) . .
H4a C4 N1 103.8(17) . .
H4b C4 N1 103.8(17) . .
H4b C4 H4a 131(6) . .
C5 C4 N1 110.3(5) . .
C5 C4 H4a 103.8(18) . .
C5 C4 H4b 103.8(17) . .
O2 C5 O1 125.7(6) . .
C4 C5 O1 109.2(5) . .
C4 C5 O2 125.1(5) . .
C12 C13 C14 110.7(5) . .
H13 C13 C14 107.5(4) . .
H13 C13 C12 107.5(3) . .
C15 C13 C14 110.5(6) . .
C15 C13 C12 112.9(5) . .
C15 C13 H13 107.5(3) . .
N2 C1 Se1 125.3(4) . .
N1 C1 Se1 127.5(4) . .
N1 C1 N2 107.0(5) . .
H15a C15 C13 109.5 . .
H15b C15 C13 109.5 . .
H15b C15 H15a 109.5 . .
H15c C15 C13 109.5 . .
H15c C15 H15a 109.5 . .
H15c C15 H15b 109.5 . .
H6a C6 O1 109.5 . .
H6b C6 O1 109.5 . .
H6b C6 H6a 109.5 . .
H6c C6 O1 109.5 . .
H6c C6 H6a 109.5 . .
H6c C6 H6b 109.5 . .
O4 Cl1 O4 95.8(9) 14_656 .
O4 Cl1 O4 95.8(12) 15_566 .
O4 Cl1 O4 95.8(9) 15_566 14_656

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1442191'
_audit_update_record             
;
2016-02-01 deposited with the CCDC.
2016-02-25 downloaded from the CCDC.
;
_audit_creation_date             2016-02-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_formula_moiety         'C15 H18 Cd Cl2 N2 O2 Se'
_chemical_formula_sum            'C15 H18 Cd Cl2 N2 O2 Se'
_chemical_formula_weight         520.60
_chemical_oxdiff_formula         'C10 H19 N2 O4 Se Cd'
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'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'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'
Cd 0.15708 4.73503 19.22140 17.64440 4.46100 1.60290 0.59460 6.90890 24.70080
87.48250 5.06939983368
'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                   7.35782(16)
_cell_length_b                   11.7976(3)
_cell_length_c                   21.8444(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.068(2)
_cell_angle_gamma                90
_cell_volume                     1893.49(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6814
_cell_measurement_temperature    298
_cell_measurement_theta_max      70.8510
_cell_measurement_theta_min      4.2390
_exptl_absorpt_coefficient_mu    14.109
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.8261
_exptl_crystal_description       block
_exptl_crystal_F_000             1018.5439
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12418
_diffrn_reflns_theta_full        70.7352
_diffrn_reflns_theta_max         70.74
_diffrn_reflns_theta_min         4.05
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9906
_diffrn_measured_fraction_theta_max 0.9906
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -93.00  -67.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -33.00   -6.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  125.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega -103.00  -15.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -50.0000   90.0000 88

#__ type_ start__ end____ width___ exp.time_
  4 omega  -53.00   35.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   50.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
  5 omega  -17.00   54.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000  -60.0000 71

#__ type_ start__ end____ width___ exp.time_
  6 omega    8.00   56.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -106.0000 -166.0000 48

#__ type_ start__ end____ width___ exp.time_
  7 omega   43.00   83.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  -90.0000 40

#__ type_ start__ end____ width___ exp.time_
  8 omega   47.00  109.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000  -30.0000 62

#__ type_ start__ end____ width___ exp.time_
  9 omega   28.00  121.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   90.0000 93

#__ type_ start__ end____ width___ exp.time_
 10 omega  -12.00   51.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000    0.0000 63

#__ type_ start__ end____ width___ exp.time_
 11 omega   42.00  138.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000 -180.0000 96

#__ type_ start__ end____ width___ exp.time_
 12 omega   36.00   82.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  120.0000 46

#__ type_ start__ end____ width___ exp.time_
 13 omega  118.00  170.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  120.0000 52

#__ type_ start__ end____ width___ exp.time_
 14 omega   41.00   86.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -60.0000 45

#__ type_ start__ end____ width___ exp.time_
 15 omega   76.00  115.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   60.0000 39

#__ type_ start__ end____ width___ exp.time_
 16 omega   40.00  103.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000   60.0000 63

#__ type_ start__ end____ width___ exp.time_
 17 omega   40.00   89.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -180.0000 49

#__ type_ start__ end____ width___ exp.time_
 18 omega   41.00   94.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 19 omega   72.00  138.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000  -60.0000 66

#__ type_ start__ end____ width___ exp.time_
 20 omega   41.00   92.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000 -180.0000 51

#__ type_ start__ end____ width___ exp.time_
 21 omega  132.00  177.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000 -150.0000 45

#__ type_ start__ end____ width___ exp.time_
 22 omega   80.00  105.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 23 omega  107.00  133.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 24 omega   37.00  117.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000 -150.0000 80

#__ type_ start__ end____ width___ exp.time_
 25 omega   52.00   86.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -30.0000 34

#__ type_ start__ end____ width___ exp.time_
 26 omega   40.00   92.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -120.0000 52

#__ type_ start__ end____ width___ exp.time_
 27 omega   37.00   94.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   60.0000 57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0378088000
_diffrn_orient_matrix_UB_12      0.1132277000
_diffrn_orient_matrix_UB_13      0.0320839000
_diffrn_orient_matrix_UB_21      0.0256093000
_diffrn_orient_matrix_UB_22      0.0637298000
_diffrn_orient_matrix_UB_23      -0.0604792000
_diffrn_orient_matrix_UB_31      -0.2046781000
_diffrn_orient_matrix_UB_32      -0.0129111000
_diffrn_orient_matrix_UB_33      -0.0173150000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                3276
_reflns_number_total             3596
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.9644
_refine_diff_density_min         -0.8527
_refine_diff_density_rms         0.1244
_refine_ls_d_res_high            0.8166
_refine_ls_d_res_low             10.9066
_refine_ls_goodness_of_fit_ref   1.0447
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    27
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3596
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.0447
_refine_ls_shift/su_max          0.0535
_refine_ls_shift/su_mean         0.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0715P)²+0.4946P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1077
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13a,H13b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8)
2.c Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c), C15(H15a,H15b,
 H15c)
;
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
Cd1 Cd 0.75281(4) 0.03765(2) 0.024386(12) 0.04959(13) Uani 1.000000 .
Se1 Se 0.78826(6) 0.20266(4) 0.106839(19) 0.05202(15) Uani 1.000000 .
Cl1 Cl 1.04030(12) 0.13316(8) -0.03077(4) 0.0520(2) Uani 1.000000 .
Cl3 Cl 0.53214(12) 0.07845(10) -0.06607(4) 0.0561(2) Uani 1.000000 .
O1 O 0.4213(6) 0.4192(3) 0.14122(16) 0.0781(10) Uani 1.000000 .
O2 O 0.3009(6) 0.4329(4) 0.04528(17) 0.0839(11) Uani 1.000000 .
N1 N 0.4127(5) 0.1872(3) 0.13729(17) 0.0571(8) Uani 1.000000 .
N2 N 0.5933(4) 0.1223(3) 0.20923(15) 0.0500(7) Uani 1.000000 .
C1 C 0.5889(5) 0.1694(3) 0.15358(18) 0.0484(8) Uani 1.000000 .
C2 C 0.3053(6) 0.1484(5) 0.1829(2) 0.0656(12) Uani 1.000000 .
H2 H 0.1788(6) 0.1494(5) 0.1823(2) 0.0788(14) Uiso 1.000000 R
C3 C 0.4179(6) 0.1091(4) 0.2281(2) 0.0623(11) Uani 1.000000 .
H3 H 0.3847(6) 0.0787(4) 0.2651(2) 0.0747(13) Uiso 1.000000 R
C4 C 0.7518(5) 0.1076(3) 0.25025(17) 0.0483(8) Uani 1.000000 .
C5 C 0.7950(6) 0.1958(4) 0.29105(19) 0.0546(9) Uani 1.000000 .
C6 C 0.9376(7) 0.1791(4) 0.3336(2) 0.0652(11) Uani 1.000000 .
H6 H 0.9686(7) 0.2365(4) 0.3614(2) 0.0782(14) Uiso 1.000000 R
C7 C 1.0367(7) 0.0782(5) 0.3359(2) 0.0645(11) Uani 1.000000 .
C8 C 0.9901(7) -0.0062(4) 0.2946(2) 0.0625(10) Uani 1.000000 .
H8 H 1.0555(7) -0.0737(4) 0.2963(2) 0.0750(13) Uiso 1.000000 R
C9 C 0.8481(6) 0.0060(4) 0.2505(2) 0.0535(9) Uani 1.000000 .
C10 C 1.1885(10) 0.0624(7) 0.3841(3) 0.101(2) Uani 1.000000 .
H10a H 1.274(4) 0.124(3) 0.3819(19) 0.152(3) Uiso 1.000000 GR
H10b H 1.1393(14) 0.061(5) 0.4239(4) 0.152(3) Uiso 1.000000 GR
H10c H 1.250(5) -0.008(3) 0.3772(17) 0.152(3) Uiso 1.000000 GR
C11 C 0.7968(8) -0.0863(5) 0.2059(3) 0.0818(16) Uani 1.000000 .
H11a H 0.6691(16) -0.081(3) 0.1946(18) 0.123(2) Uiso 1.000000 GR
H11b H 0.865(5) -0.078(3) 0.1700(10) 0.123(2) Uiso 1.000000 GR
H11c H 0.823(7) -0.1586(5) 0.2246(9) 0.123(2) Uiso 1.000000 GR
C12 C 0.6878(9) 0.3034(4) 0.2910(3) 0.0763(14) Uani 1.000000 .
H12a H 0.666(6) 0.330(2) 0.2496(3) 0.115(2) Uiso 1.000000 GR
H12b H 0.573(3) 0.2899(10) 0.309(2) 0.115(2) Uiso 1.000000 GR
H12c H 0.755(3) 0.3599(13) 0.3144(19) 0.115(2) Uiso 1.000000 GR
C13 C 0.3459(7) 0.2518(5) 0.0834(2) 0.0673(12) Uani 1.000000 .
H13a H 0.4158(7) 0.2316(5) 0.0486(2) 0.0808(15) Uiso 1.000000 R
H13b H 0.2196(7) 0.2325(5) 0.0735(2) 0.0808(15) Uiso 1.000000 R
C14 C 0.3616(6) 0.3757(5) 0.0947(2) 0.0652(12) Uani 1.000000 .
C15 C 0.3100(12) 0.5542(6) 0.0474(3) 0.101(2) Uani 1.000000 .
H15a H 0.224(6) 0.5854(6) 0.017(2) 0.152(3) Uiso 1.000000 GR
H15b H 0.281(9) 0.5800(7) 0.0874(10) 0.152(3) Uiso 1.000000 GR
H15c H 0.431(3) 0.5784(7) 0.039(3) 0.152(3) 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
Cd1 Se1 2.6555(5) . ?
Cd1 Cl1 2.7328(9) . ?
Cd1 Cl1 2.5248(10) 3_755 ?
Cd1 Cl3 2.7028(10) 3_655 ?
Cd1 Cl3 2.5355(9) . ?
Se1 C1 1.873(4) . ?
O1 C14 1.201(6) . ?
O2 C14 1.330(6) . ?
O2 C15 1.433(8) . ?
N1 C1 1.342(5) . ?
N1 C2 1.383(6) . ?
N1 C13 1.466(6) . ?
N2 C1 1.336(5) . ?
N2 C3 1.384(5) . ?
N2 C4 1.443(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.337(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(6) . ?
C4 C9 1.392(6) . ?
C5 C6 1.377(6) . ?
C5 C12 1.495(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.396(8) . ?
C7 C8 1.375(8) . ?
C7 C10 1.505(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.391(6) . ?
C9 C11 1.496(7) . ?
C10 H10a 0.9600 . ?
C10 H10b 0.9600 . ?
C10 H10c 0.9600 . ?
C11 H11a 0.9600 . ?
C11 H11b 0.9600 . ?
C11 H11c 0.9600 . ?
C12 H12a 0.9600 . ?
C12 H12b 0.9600 . ?
C12 H12c 0.9600 . ?
C13 H13a 0.9700 . ?
C13 H13b 0.9700 . ?
C13 C14 1.486(8) . ?
C15 H15a 0.9600 . ?
C15 H15b 0.9600 . ?
C15 H15c 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
Cl1 Cd1 Se1 86.93(3) . . ?
Cl1 Cd1 Se1 120.71(3) 3_755 . ?
Cl3 Cd1 Se1 101.12(3) 3_655 . ?
Cl3 Cd1 Se1 115.15(3) . . ?
Cl3 Cd1 Cl1 123.62(4) . 3_755 ?
Cl3 Cd1 Cl1 93.05(3) 3_655 3_755 ?
Cl3 Cd1 Cl1 93.25(3) . . ?
Cl3 Cd1 Cl1 171.95(3) 3_655 . ?
C1 Se1 Cd1 99.49(11) . . ?
C15 O2 C14 117.9(5) . . ?
C2 N1 C1 109.8(4) . . ?
C13 N1 C1 124.9(4) . . ?
C13 N1 C2 124.8(4) . . ?
C3 N2 C1 109.9(3) . . ?
C4 N2 C1 126.5(3) . . ?
C4 N2 C3 122.5(4) . . ?
N1 C1 Se1 126.6(3) . . ?
N2 C1 Se1 127.0(3) . . ?
N2 C1 N1 106.4(4) . . ?
H2 C2 N1 126.6(2) . . ?
C3 C2 N1 106.9(4) . . ?
C3 C2 H2 126.6(3) . . ?
C2 C3 N2 107.0(4) . . ?
H3 C3 N2 126.5(3) . . ?
H3 C3 C2 126.5(3) . . ?
C5 C4 N2 117.2(4) . . ?
C9 C4 N2 120.0(3) . . ?
C9 C4 C5 122.8(4) . . ?
C6 C5 C4 117.6(4) . . ?
C12 C5 C4 122.0(4) . . ?
C12 C5 C6 120.4(4) . . ?
H6 C6 C5 119.2(3) . . ?
C7 C6 C5 121.6(4) . . ?
C7 C6 H6 119.2(3) . . ?
C8 C7 C6 118.8(4) . . ?
C10 C7 C6 119.9(5) . . ?
C10 C7 C8 121.3(5) . . ?
H8 C8 C7 118.9(3) . . ?
C9 C8 C7 122.1(5) . . ?
C9 C8 H8 118.9(3) . . ?
C8 C9 C4 117.1(4) . . ?
C11 C9 C4 120.9(4) . . ?
C11 C9 C8 122.0(4) . . ?
H10a C10 C7 109.5 . . ?
H10b C10 C7 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 C7 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
H11a C11 C9 109.5 . . ?
H11b C11 C9 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C9 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H12a C12 C5 109.5 . . ?
H12b C12 C5 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C5 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H13a C13 N1 109.4(3) . . ?
H13b C13 N1 109.4(3) . . ?
H13b C13 H13a 108.0 . . ?
C14 C13 N1 111.0(4) . . ?
C14 C13 H13a 109.4(3) . . ?
C14 C13 H13b 109.4(3) . . ?
O2 C14 O1 124.2(5) . . ?
C13 C14 O1 125.7(5) . . ?
C13 C14 O2 110.1(4) . . ?
H15a C15 O2 109.5 . . ?
H15b C15 O2 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 O2 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1442192'
_audit_update_record             
;
2016-02-23 deposited with the CCDC.
2016-02-25 downloaded from the CCDC.
;
_audit_creation_date             2016-02-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_formula_moiety         'C45 H54 Cd1 Cl1 N6 O6 Se3, Cl1 O4'
_chemical_formula_sum            'C45 H54 Cd Cl2 N6 O10 Se3'
_chemical_formula_weight         1259.16
_chemical_oxdiff_formula         'C10 H19 N2 O4'
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'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'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'
Cd 0.15708 4.73503 19.22140 17.64440 4.46100 1.60290 0.59460 6.90890 24.70080
87.48250 5.06939983368
'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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
7 x+1/3,y+2/3,z+2/3
8 -y+1/3,x-y+2/3,z+2/3
9 -x+y+1/3,-x+2/3,z+2/3
10 -x+1/3,-y+2/3,-z+2/3
11 y+1/3,-x+y+2/3,-z+2/3
12 x-y+1/3,x+2/3,-z+2/3
13 x+2/3,y+1/3,z+1/3
14 -y+2/3,x-y+1/3,z+1/3
15 -x+y+2/3,-x+1/3,z+1/3
16 -x+2/3,-y+1/3,-z+1/3
17 y+2/3,-x+y+1/3,-z+1/3
18 x-y+2/3,x+1/3,-z+1/3

_symmetry_Int_Tables_number      148
_cell_length_a                   14.6180(3)
_cell_length_b                   14.6180(3)
_cell_length_c                   45.0966(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8345.5(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    10914
_cell_measurement_temperature    293
_cell_measurement_theta_max      70.9130
_cell_measurement_theta_min      3.9810
_exptl_absorpt_coefficient_mu    6.732
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.5031
_exptl_crystal_description       block
_exptl_crystal_F_000             3780.4700
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            19412
_diffrn_reflns_theta_full        71.0001
_diffrn_reflns_theta_max         71.00
_diffrn_reflns_theta_min         3.63
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9925
_diffrn_measured_fraction_theta_max 0.9916
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -68.00  -13.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -63.0000  150.0000 55

#__ type_ start__ end____ width___ exp.time_
  2 omega  -98.00  -45.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
  3 omega  -90.00  -40.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000   60.0000 50

#__ type_ start__ end____ width___ exp.time_
  4 omega  -98.00   -5.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -77.0000   90.0000 93

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00   93.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000  -90.0000 70

#__ type_ start__ end____ width___ exp.time_
  6 omega   -7.00   82.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -77.0000  -60.0000 89

#__ type_ start__ end____ width___ exp.time_
  7 omega   36.00   71.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000   90.0000 35

#__ type_ start__ end____ width___ exp.time_
  8 omega   74.00  113.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  120.0000 39

#__ type_ start__ end____ width___ exp.time_
  9 omega   92.00  121.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   60.0000 29

#__ type_ start__ end____ width___ exp.time_
 10 omega   29.00   62.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   60.0000 33

#__ type_ start__ end____ width___ exp.time_
 11 omega   16.00  126.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -       54.0000   19.0000   60.0000 110

#__ type_ start__ end____ width___ exp.time_
 12 omega   35.00   70.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  120.0000 35

#__ type_ start__ end____ width___ exp.time_
 13 omega   55.00   93.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000   60.0000 38

#__ type_ start__ end____ width___ exp.time_
 14 omega   60.00   86.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   38.00   90.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
 16 omega   37.00   82.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -30.0000 45

#__ type_ start__ end____ width___ exp.time_
 17 omega   41.00   67.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   51.00  128.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000    0.0000 77

#__ type_ start__ end____ width___ exp.time_
 19 omega   58.00  103.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000 -180.0000 45

#__ type_ start__ end____ width___ exp.time_
 20 omega   39.00   78.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   30.0000 39

#__ type_ start__ end____ width___ exp.time_
 21 omega   90.00  172.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000  -90.0000 82

#__ type_ start__ end____ width___ exp.time_
 22 omega   45.00   93.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -90.0000 48

#__ type_ start__ end____ width___ exp.time_
 23 omega   61.00   94.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -150.0000 33

#__ type_ start__ end____ width___ exp.time_
 24 omega   51.00   90.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000    0.0000 39

#__ type_ start__ end____ width___ exp.time_
 25 omega   37.00   69.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  120.0000 32

#__ type_ start__ end____ width___ exp.time_
 26 omega   53.00  107.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -30.0000 54

#__ type_ start__ end____ width___ exp.time_
 27 omega   38.00   64.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 28 omega   84.00  109.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 29 omega   65.00  112.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  150.0000 47

#__ type_ start__ end____ width___ exp.time_
 30 omega   43.00  174.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000 -120.0000 131

#__ type_ start__ end____ width___ exp.time_
 31 omega   44.00  143.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000 -180.0000 99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0925582000
_diffrn_orient_matrix_UB_12      -0.0217664000
_diffrn_orient_matrix_UB_13      -0.0022231000
_diffrn_orient_matrix_UB_21      -0.0753625000
_diffrn_orient_matrix_UB_22      -0.1169630000
_diffrn_orient_matrix_UB_23      0.0076827000
_diffrn_orient_matrix_UB_31      -0.0236969000
_diffrn_orient_matrix_UB_32      -0.0256388000
_diffrn_orient_matrix_UB_33      -0.0332093000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              54
_reflns_limit_l_min              -54
_reflns_number_gt                3274
_reflns_number_total             3558
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.5887
_refine_diff_density_min         -1.1400
_refine_diff_density_rms         0.1050
_refine_ls_d_res_high            0.8153
_refine_ls_d_res_low             12.1884
_refine_ls_goodness_of_fit_ref   1.0384
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    27
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3558
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.0384
_refine_ls_shift/su_max          0.0119
_refine_ls_shift/su_mean         0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1017P)²+19.4629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1482
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4a,H4b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C9(H9), C11(H11)
2.c Idealised Me refined as rotating group:
 C6(H6a,H6b,H6c), C13(H13a,H13b,H13c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.6512(3) 0.0992(3) 0.04845(9) 0.0519(8) Uani 1.000000 1 . . .
C2 C 0.7466(4) 0.0373(4) 0.07004(11) 0.0656(11) Uani 1.000000 1 . . .
H2 H 0.7717(4) 0.0092(4) 0.08426(11) 0.0787(13) Uiso 1.000000 1 R . .
C3 C 0.7812(4) 0.0622(4) 0.04246(11) 0.0678(11) Uani 1.000000 1 . . .
H3 H 0.8355(4) 0.0559(4) 0.03377(11) 0.0814(13) Uiso 1.000000 1 R . .
C4 C 0.7341(4) 0.1392(4) -0.00151(9) 0.0624(10) Uani 1.000000 1 . . .
H4a H 0.8002(4) 0.2055(4) -0.00305(9) 0.0749(12) Uiso 1.000000 1 R . .
H4b H 0.6772(4) 0.1526(4) -0.00630(9) 0.0749(12) Uiso 1.000000 1 R . .
C5 C 0.7341(3) 0.0611(4) -0.02349(10) 0.0622(10) Uani 1.000000 1 . . .
C6 C 0.7474(7) 0.0372(6) -0.07449(14) 0.110(2) Uani 1.000000 1 . . .
H6a H 0.743(5) 0.068(3) -0.09288(16) 0.164(3) Uiso 1.000000 1 GR . .
H6b H 0.810(2) 0.032(4) -0.0743(8) 0.164(3) Uiso 1.000000 1 GR . .
H6c H 0.687(3) -0.0321(16) -0.0724(8) 0.164(3) Uiso 1.000000 1 GR . .
C7 C 0.6110(3) 0.0492(3) 0.10144(9) 0.0545(9) Uani 1.000000 1 . . .
C8 C 0.5138(3) -0.0416(4) 0.10575(10) 0.0640(10) Uani 1.000000 1 . . .
C9 C 0.4637(4) -0.0487(5) 0.13294(12) 0.0783(14) Uani 1.000000 1 . . .
H9 H 0.3976(4) -0.1073(5) 0.13654(12) 0.0940(17) Uiso 1.000000 1 R . .
C10 C 0.5091(4) 0.0284(5) 0.15445(11) 0.0733(12) Uani 1.000000 1 . . .
C11 C 0.6071(4) 0.1149(4) 0.14929(11) 0.0714(12) Uani 1.000000 1 . . .
H11 H 0.6389(4) 0.1660(4) 0.16396(11) 0.0856(14) Uiso 1.000000 1 R . .
C12 C 0.6595(4) 0.1273(3) 0.12243(10) 0.0632(10) Uani 1.000000 1 . . .
C13 C 0.7662(6) 0.2227(4) 0.11763(15) 0.098(2) Uani 1.000000 1 . . .
H13a H 0.8169(10) 0.2007(5) 0.1137(13) 0.147(3) Uiso 1.000000 1 GR . .
H13b H 0.7632(12) 0.262(2) 0.1010(8) 0.147(3) Uiso 1.000000 1 GR . .
H13c H 0.787(2) 0.266(2) 0.1351(5) 0.147(3) Uiso 1.000000 1 GR . .
C14 C 0.4545(6) 0.0187(8) 0.18368(14) 0.116(3) Uani 1.000000 1 . . .
H14a H 0.444(5) 0.078(3) 0.1862(7) 0.173(4) Uiso 1.000000 1 GR . .
H14b H 0.387(2) -0.045(3) 0.1838(6) 0.173(4) Uiso 1.000000 1 GR . .
H14c H 0.497(2) 0.017(5) 0.19958(17) 0.173(4) Uiso 1.000000 1 GR . .
C15 C 0.4654(5) -0.1270(4) 0.08235(15) 0.0941(18) Uani 1.000000 1 . . .
H15a H 0.455(4) -0.0979(11) 0.0644(4) 0.141(3) Uiso 1.000000 1 GR . .
H15b H 0.512(2) -0.154(3) 0.0786(9) 0.141(3) Uiso 1.000000 1 GR . .
H15c H 0.399(2) -0.183(2) 0.0893(5) 0.141(3) Uiso 1.000000 1 GR . .
Cd1 Cd 0.666666666667 0.333333333333 0.025041(10) 0.05037(18) Uani 1.000000 3 S
T P
Cl1 Cl 0.666666666667 0.333333333333 -0.02941(4) 0.0615(4) Uani 1.000000 3 S T
P
Cl2 Cl 0.0 0.0 0.10424(6) 0.0863(6) Uani 1.000000 3 S T P
N1 N 0.6662(3) 0.0606(3) 0.07396(7) 0.0554(7) Uani 1.000000 1 . . .
N2 N 0.7208(3) 0.0995(3) 0.02896(7) 0.0566(8) Uani 1.000000 1 . . .
O1 O 0.7216(4) -0.0233(3) -0.01771(9) 0.0945(12) Uani 1.000000 1 . . .
O2 O 0.7503(3) 0.1028(3) -0.05018(7) 0.0799(9) Uani 1.000000 1 . . .
O3 O 0.1006(6) 0.0616(7) 0.1153(2) 0.207(4) Uani 1.000000 1 . . .
O4 O 0.0 0.0 0.0754(3) 0.302(13) Uani 1.000000 3 S T P
Se1 Se 0.54687(3) 0.13500(3) 0.042227(10) 0.05807(19) Uani 1.000000 1 . . .


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
C1 N1 1.346(5) . ?
C1 N2 1.343(5) . ?
C1 Se1 1.864(4) . ?
C2 C3 1.323(7) . ?
C2 N1 1.390(6) . ?
C3 N2 1.388(5) . ?
C4 C5 1.512(6) . ?
C4 N2 1.466(5) . ?
C5 O1 1.182(6) . ?
C5 O2 1.316(6) . ?
C6 O2 1.442(7) . ?
C7 C8 1.390(6) . ?
C7 C12 1.376(6) . ?
C7 N1 1.442(5) . ?
C8 C9 1.405(7) . ?
C8 C15 1.513(7) . ?
C9 C10 1.379(8) . ?
C10 C11 1.376(7) . ?
C10 C14 1.511(7) . ?
C11 C12 1.396(7) . ?
C12 C13 1.500(7) . ?
Cd1 Cl1 2.4555(16) . ?
Cd1 Se1 2.6449(4) . ?
Cd1 Se1 2.6449(4) 2_655 ?
Cd1 Se1 2.6449(4) 3_665 ?
Cl2 O3 1.378(8) 2 ?
Cl2 O3 1.378(8) . ?
Cl2 O3 1.378(8) 3 ?
Cl2 O4 1.300(14) . ?

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
N2 C1 N1 106.2(3) . . ?
Se1 C1 N1 125.0(3) . . ?
Se1 C1 N2 128.7(3) . . ?
N1 C2 C3 107.7(4) . . ?
N2 C3 C2 106.9(4) . . ?
N2 C4 C5 111.4(4) . . ?
O1 C5 C4 125.8(4) . . ?
O2 C5 C4 108.5(4) . . ?
O2 C5 O1 125.6(4) . . ?
C12 C7 C8 123.6(4) . . ?
N1 C7 C8 118.5(4) . . ?
N1 C7 C12 118.0(4) . . ?
C9 C8 C7 116.0(4) . . ?
C15 C8 C7 121.5(4) . . ?
C15 C8 C9 122.4(5) . . ?
C10 C9 C8 122.2(5) . . ?
C11 C10 C9 119.1(4) . . ?
C14 C10 C9 121.4(5) . . ?
C14 C10 C11 119.4(6) . . ?
C12 C11 C10 121.1(5) . . ?
C11 C12 C7 117.9(4) . . ?
C13 C12 C7 122.5(4) . . ?
C13 C12 C11 119.6(5) . . ?
Se1 Cd1 Cl1 107.039(14) 2_655 . ?
Se1 Cd1 Cl1 107.039(14) 3_665 . ?
Se1 Cd1 Cl1 107.039(14) . . ?
Se1 Cd1 Se1 111.790(13) 3_665 2_655 ?
Se1 Cd1 Se1 111.790(12) 3_665 . ?
Se1 Cd1 Se1 111.790(13) 2_655 . ?
O3 Cl2 O3 107.6(5) 2 . ?
O3 Cl2 O3 107.6(4) 3 . ?
O3 Cl2 O3 107.6(5) 3 2 ?
O4 Cl2 O3 111.3(4) . 3 ?
O4 Cl2 O3 111.3(4) . . ?
O4 Cl2 O3 111.3(4) . 2 ?
C2 N1 C1 109.2(3) . . ?
C7 N1 C1 125.7(3) . . ?
C7 N1 C2 125.0(3) . . ?
C3 N2 C1 109.9(3) . . ?
C4 N2 C1 124.4(3) . . ?
C4 N2 C3 125.6(4) . . ?
C6 O2 C5 116.7(5) . . ?
Cd1 Se1 C1 99.54(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1442193'
_audit_update_record             
;
2016-02-13 deposited with the CCDC.
2016-02-25 downloaded from the CCDC.
;
_audit_creation_date             2016-02-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_formula_moiety         
'C30 H36 N4 O4 Se2 Zn, 2(Cl O4), 2(H2 O), 0.5(H2 O2)'
_chemical_formula_sum            'C30 H41 Cl2 N4 O15 Se2 Zn'
_chemical_formula_weight         991.90
_chemical_absolute_configuration unk
_chemical_oxdiff_formula         'C10 H19 N2 O4 Se Zn'
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'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'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'
Zn -1.55628 0.70462 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'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      tetragonal
_space_group_IT_number           95
_space_group_name_H-M_alt        'P 43 2 2'
_space_group_name_Hall           ' P 4cw 2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x,z+3/4
3 y,-x,z+1/4
4 x,-y,-z+1/2
5 -x,y,-z
6 -x,-y,z+1/2
7 y,x,-z+1/4
8 -y,-x,-z+3/4

_symmetry_Int_Tables_number      95
_cell_length_a                   11.82385(11)
_cell_length_b                   11.82385(11)
_cell_length_c                   28.5490(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3991.24(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6033
_cell_measurement_temperature    150
_cell_measurement_theta_max      70.7540
_cell_measurement_theta_min      4.0460
_exptl_absorpt_coefficient_mu    4.785
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.6506
_exptl_crystal_description       block
_exptl_crystal_F_000             2000.0960
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10355
_diffrn_reflns_theta_full        71.2362
_diffrn_reflns_theta_max         71.24
_diffrn_reflns_theta_min         3.74
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9771
_diffrn_measured_fraction_theta_max 0.9771
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -7.00   20.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega   31.00   58.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega  -78.00  -52.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000 -156.0000  137.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -78.00  -34.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  178.0000 -180.0000 44

#__ type_ start__ end____ width___ exp.time_
  5 omega  -33.00   16.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000 -150.0000 49

#__ type_ start__ end____ width___ exp.time_
  6 omega -119.00  -81.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  178.0000 -180.0000 38

#__ type_ start__ end____ width___ exp.time_
  7 omega -112.00  -85.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000 -156.0000 -174.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega   38.00   69.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.7185  -38.0000    0.0000 31

#__ type_ start__ end____ width___ exp.time_
  9 omega   53.00   95.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.7185  -63.0000   30.0000 42

#__ type_ start__ end____ width___ exp.time_
 10 omega   90.00  170.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.7185   38.0000  -60.0000 80

#__ type_ start__ end____ width___ exp.time_
 11 omega   85.00  178.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.7185   38.0000   30.0000 93

#__ type_ start__ end____ width___ exp.time_
 12 omega  -69.00   21.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000   60.0000 90

#__ type_ start__ end____ width___ exp.time_
 13 omega   11.00  128.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.8593   19.0000 -120.0000 117
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0454556000
_diffrn_orient_matrix_UB_12      0.0297015000
_diffrn_orient_matrix_UB_13      -0.0490509000
_diffrn_orient_matrix_UB_21      0.0735418000
_diffrn_orient_matrix_UB_22      0.0942635000
_diffrn_orient_matrix_UB_23      0.0214761000
_diffrn_orient_matrix_UB_31      0.0974646000
_diffrn_orient_matrix_UB_32      -0.0849134000
_diffrn_orient_matrix_UB_33      0.0066911000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.950
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              10
_reflns_limit_k_min              -9
_reflns_limit_l_max              34
_reflns_limit_l_min              -34
_reflns_number_gt                3525
_reflns_number_total             3794
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         1.1957
_refine_diff_density_min         -1.1758
_refine_diff_density_rms         0.1552
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.07(5)
_refine_ls_d_res_high            0.8142
_refine_ls_d_res_low             11.8238
_refine_ls_goodness_of_fit_ref   1.0404
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3794
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0619
_refine_ls_restrained_S_all      1.0404
_refine_ls_shift/su_max          2.1260
_refine_ls_shift/su_mean         0.1479
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1344P)²+3.2042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.1838
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H7(0.5)
3.a Free rotating group:
 O6(H6d,H6e), O7(H7)
3.b Secondary CH2 refined with riding coordinates:
 C4(H4a,H4b)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C11(H11), C2(H2), C9(H9)
3.d Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C13(H13a,H13b,H13c), C6(H6a,H6b,H6c)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.0 -0.41188(9) -0.5 0.0387(3) Uani 1.000000 2 S T P
Se1 Se -0.15141(6) -0.53438(7) -0.48805(2) 0.0528(3) Uani 1.000000 1 . . .
Cl3 Cl -0.5 -0.67946(19) -0.5 0.0525(5) Uani 1.000000 2 S T P
Cl4 Cl -0.34702(15) -0.34702(15) -0.375 0.0546(5) Uani 1.000000 2 S T P
O2 O -0.3723(5) -0.1949(7) -0.5086(2) 0.084(2) Uani 1.000000 1 . . .
O1 O -0.2063(4) -0.2595(5) -0.53620(19) 0.0598(13) Uani 1.000000 1 . . .
C7 C -0.0724(6) -0.6441(6) -0.5908(2) 0.0476(14) Uani 1.000000 1 . . .
C3 C -0.3219(5) -0.4750(6) -0.6082(2) 0.0510(17) Uani 1.000000 1 . . .
H3 H -0.3813(5) -0.4419(6) -0.6259(2) 0.061(2) Uiso 1.000000 1 R . .
N1 N -0.1738(5) -0.5749(5) -0.58780(19) 0.0507(13) Uani 1.000000 1 . . .
C11 C 0.0273(6) -0.8140(6) -0.5743(2) 0.0522(16) Uani 1.000000 1 . . .
H11 H 0.0302(6) -0.8880(6) -0.5614(2) 0.0627(19) Uiso 1.000000 1 R . .
C14 C 0.0210(6) -0.4814(6) -0.6341(3) 0.0570(17) Uani 1.000000 1 . . .
H14a H 0.005(5) -0.4256(8) -0.6096(5) 0.086(3) Uiso 1.000000 1 GR . .
H14b H 0.0949(18) -0.465(2) -0.6481(19) 0.086(3) Uiso 1.000000 1 GR . .
H14c H -0.038(4) -0.4775(16) -0.6584(15) 0.086(3) Uiso 1.000000 1 GR . .
C8 C 0.0224(6) -0.5990(5) -0.6129(2) 0.0457(14) Uani 1.000000 1 . . .
N2 N -0.3030(5) -0.4603(5) -0.5616(2) 0.0514(13) Uani 1.000000 1 . . .
O6 O -0.0258(11) -0.0983(9) -0.5482(4) 0.137(4) Uani 1.000000 1 . . .
H6d H -0.067(17) -0.040(11) -0.544(7) 0.206(6) Uiso 1.000000 1 G . .
H6e H 0.026(16) -0.10(2) -0.527(7) 0.206(6) Uiso 1.000000 1 G . .
C2 C -0.2396(6) -0.5464(6) -0.6250(2) 0.0532(16) Uani 1.000000 1 . . .
H2 H -0.2306(6) -0.5710(6) -0.6565(2) 0.0638(19) Uiso 1.000000 1 R . .
O3 O -0.2710(10) -0.3042(11) -0.4097(4) 0.161(5) Uani 1.000000 1 . . .
C4 C -0.3649(6) -0.3847(8) -0.5306(3) 0.0607(19) Uani 1.000000 1 . . .
H4a H -0.4417(6) -0.3719(8) -0.5433(3) 0.073(2) Uiso 1.000000 1 R . .
H4b H -0.3728(6) -0.4206(8) -0.4994(3) 0.073(2) Uiso 1.000000 1 R . .
C12 C -0.0731(7) -0.7560(6) -0.5717(2) 0.0529(16) Uani 1.000000 1 . . .
C15 C 0.2310(7) -0.8395(7) -0.5939(3) 0.0624(19) Uani 1.000000 1 . . .
H15a H 0.2157(12) -0.9168(16) -0.583(2) 0.094(3) Uiso 1.000000 1 GR . .
H15b H 0.262(3) -0.842(4) -0.6256(5) 0.094(3) Uiso 1.000000 1 GR . .
H15c H 0.286(2) -0.804(3) -0.5727(17) 0.094(3) Uiso 1.000000 1 GR . .
C10 C 0.1216(7) -0.7718(6) -0.5940(2) 0.0542(17) Uani 1.000000 1 . . .
C9 C 0.1201(6) -0.6649(6) -0.6138(2) 0.0487(15) Uani 1.000000 1 . . .
H9 H 0.1865(6) -0.6361(6) -0.6282(2) 0.0585(18) Uiso 1.000000 1 R . .
C13 C -0.1763(7) -0.8072(7) -0.5501(3) 0.070(2) Uani 1.000000 1 . . .
H13a H -0.231(3) -0.827(5) -0.5747(4) 0.105(4) Uiso 1.000000 1 GR . .
H13b H -0.1551(11) -0.876(3) -0.533(2) 0.105(4) Uiso 1.000000 1 GR . .
H13c H -0.211(3) -0.753(2) -0.5285(19) 0.105(4) Uiso 1.000000 1 GR . .
O4 O -0.4626(18) -0.6211(8) -0.4618(3) 0.230(10) Uani 1.000000 1 . . .
C1 C -0.2115(5) -0.5228(6) -0.5494(2) 0.0451(14) Uani 1.000000 1 . . .
C5 C -0.3051(6) -0.2725(8) -0.5254(2) 0.0603(19) Uani 1.000000 1 . . .
C6 C -0.3249(11) -0.0845(10) -0.5007(5) 0.120(5) Uani 1.000000 1 . . .
H6a H -0.259(6) -0.0910(15) -0.480(3) 0.180(7) Uiso 1.000000 1 GR . .
H6b H -0.302(9) -0.051(4) -0.5307(6) 0.180(7) Uiso 1.000000 1 GR . .
H6c H -0.382(3) -0.036(3) -0.486(4) 0.180(7) Uiso 1.000000 1 GR . .
O29 O -0.3154(9) -0.4470(10) -0.3620(6) 0.206(8) Uani 1.000000 1 . . .
O5 O -0.5703(15) -0.741(3) -0.4852(5) 0.387(19) Uani 1.000000 1 . . .
O7 O 0.1138(9) -0.1138(9) -0.625 0.144(6) Uani 1.000000 2 S T P
H7 H 0.14(13) -0.1(5) -0.6(2) 0.216(9) Uiso 0.500000 1 G . .


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
Zn1 Se1 2.3279(10) 5_554 ?
Zn1 Se1 2.3279(10) . ?
Se1 C1 1.895(6) . ?
Cl3 O4 1.364(8) . ?
Cl3 O4 1.364(8) 5_454 ?
Cl3 O5 1.183(14) . ?
Cl3 O5 1.183(14) 5_454 ?
Cl4 O3 1.430(9) 7_554 ?
Cl4 O3 1.430(9) . ?
Cl4 O29 1.293(9) . ?
Cl4 O29 1.293(9) 7_554 ?
O2 C5 1.304(10) . ?
O2 C6 1.438(13) . ?
O1 C5 1.218(9) . ?
C7 N1 1.454(9) . ?
C7 C8 1.391(9) . ?
C7 C12 1.431(9) . ?
C3 H3 0.9500 . ?
C3 N2 1.358(9) . ?
C3 C2 1.374(10) . ?
N1 C2 1.360(8) . ?
N1 C1 1.334(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.373(10) . ?
C11 C10 1.345(11) . ?
C14 H14a 0.9800 . ?
C14 H14b 0.9800 . ?
C14 H14c 0.9800 . ?
C14 C8 1.518(9) . ?
C8 C9 1.394(9) . ?
N2 C4 1.455(10) . ?
N2 C1 1.356(8) . ?
O6 H6d 0.8498 . ?
O6 H6e 0.8498 . ?
C2 H2 0.9500 . ?
C4 H4a 0.9900 . ?
C4 H4b 0.9900 . ?
C4 C5 1.511(12) . ?
C12 C13 1.496(11) . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
C15 C10 1.521(10) . ?
C10 C9 1.386(10) . ?
C9 H9 0.9500 . ?
C13 H13a 0.9800 . ?
C13 H13b 0.9800 . ?
C13 H13c 0.9800 . ?
C6 H6a 0.9800 . ?
C6 H6b 0.9800 . ?
C6 H6c 0.9800 . ?
O7 H7 0.8127 8_553 ?
O7 H7 0.8127 . ?

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 Zn1 Se1 103.05(6) . 5_554 ?
C1 Se1 Zn1 96.20(17) . 5_554 ?
O4 Cl3 O4 119.2(9) . 5_454 ?
O5 Cl3 O4 104.7(12) 5_454 5_454 ?
O5 Cl3 O4 111.7(11) . 5_454 ?
O5 Cl3 O4 104.7(12) . . ?
O5 Cl3 O4 111.7(11) 5_454 . ?
O5 Cl3 O5 104(3) . 5_454 ?
O3 Cl4 O3 92.0(10) 7_554 . ?
O29 Cl4 O3 105.9(10) 7_554 . ?
O29 Cl4 O3 109.9(9) 7_554 7_554 ?
O29 Cl4 O3 109.9(9) . . ?
O29 Cl4 O3 105.9(10) . 7_554 ?
O29 Cl4 O29 127.5(10) . 7_554 ?
C6 O2 C5 117.3(8) . . ?
C8 C7 N1 118.4(6) . . ?
C12 C7 N1 119.5(6) . . ?
C12 C7 C8 122.1(7) . . ?
N2 C3 H3 126.1(4) . . ?
C2 C3 H3 126.1(4) . . ?
C2 C3 N2 107.8(6) . . ?
C2 N1 C7 124.4(6) . . ?
C1 N1 C7 125.8(5) . . ?
C1 N1 C2 109.6(6) . . ?
C12 C11 H11 118.2(4) . . ?
C10 C11 H11 118.2(4) . . ?
C10 C11 C12 123.7(7) . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
C8 C14 H14a 109.5 . . ?
C8 C14 H14b 109.5 . . ?
C8 C14 H14c 109.5 . . ?
C14 C8 C7 121.6(6) . . ?
C9 C8 C7 117.5(6) . . ?
C9 C8 C14 120.9(6) . . ?
C4 N2 C3 126.3(6) . . ?
C1 N2 C3 108.2(6) . . ?
C1 N2 C4 125.4(6) . . ?
H6e O6 H6d 109.6 . . ?
N1 C2 C3 106.5(6) . . ?
H2 C2 C3 126.7(4) . . ?
H2 C2 N1 126.7(4) . . ?
H4a C4 N2 109.4(4) . . ?
H4b C4 N2 109.4(4) . . ?
H4b C4 H4a 108.0 . . ?
C5 C4 N2 111.3(6) . . ?
C5 C4 H4a 109.4(4) . . ?
C5 C4 H4b 109.4(4) . . ?
C11 C12 C7 115.9(7) . . ?
C13 C12 C7 122.4(7) . . ?
C13 C12 C11 121.7(6) . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
C10 C15 H15a 109.5 . . ?
C10 C15 H15b 109.5 . . ?
C10 C15 H15c 109.5 . . ?
C15 C10 C11 120.7(7) . . ?
C9 C10 C11 119.9(7) . . ?
C9 C10 C15 119.5(7) . . ?
C10 C9 C8 120.9(7) . . ?
H9 C9 C8 119.6(4) . . ?
H9 C9 C10 119.6(4) . . ?
H13a C13 C12 109.5 . . ?
H13b C13 C12 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C12 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
N1 C1 Se1 126.9(5) . . ?
N2 C1 Se1 125.2(5) . . ?
N2 C1 N1 107.9(5) . . ?
O1 C5 O2 126.0(9) . . ?
C4 C5 O2 111.6(7) . . ?
C4 C5 O1 122.3(7) . . ?
H6a C6 O2 109.5 . . ?
H6b C6 O2 109.5 . . ?
H6b C6 H6a 109.5 . . ?
H6c C6 O2 109.5 . . ?
H6c C6 H6a 109.5 . . ?
H6c C6 H6b 109.5 . . ?
H7 O7 H7 200(600) 8_553 . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_L2
_database_code_depnum_ccdc_archive 'CCDC 1442194'
_audit_update_record             
;
2015-12-14 deposited with the CCDC.
2016-02-25 downloaded from the CCDC.
;
_audit_creation_date             2015-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C14 H16 N2 O2 Se, H2 O'
_chemical_formula_sum            'C14 H18 N2 O3 Se'
_chemical_formula_weight         341.27
_chemical_oxdiff_formula         'C11 H10 N O'
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
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'
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'
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'
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'
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'

_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                   7.6495(3)
_cell_length_b                   12.4690(5)
_cell_length_c                   16.5823(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.492(3)
_cell_angle_gamma                90
_cell_volume                     1580.14(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2466
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.8550
_cell_measurement_theta_min      4.4220
_exptl_absorpt_coefficient_mu    3.298
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.4344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             694.6761
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6145
_diffrn_reflns_theta_full        70.7908
_diffrn_reflns_theta_max         70.79
_diffrn_reflns_theta_min         4.44
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9783
_diffrn_measured_fraction_theta_max 0.9783
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -68.00  -16.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000  -60.0000 52

#__ type_ start__ end____ width___ exp.time_
  2 omega -102.00  -75.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega -101.00  -65.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000  -30.0000 36

#__ type_ start__ end____ width___ exp.time_
  4 omega   41.00  120.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  120.0000 79

#__ type_ start__ end____ width___ exp.time_
  5 omega   45.00  113.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   38.0000 -120.0000 68

#__ type_ start__ end____ width___ exp.time_
  6 omega   26.00  108.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000    0.0000 82

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00  101.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000   30.0000 61

#__ type_ start__ end____ width___ exp.time_
  8 omega   43.00   83.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -30.0000 40

#__ type_ start__ end____ width___ exp.time_
  9 omega   37.00   70.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000    0.0000 33

#__ type_ start__ end____ width___ exp.time_
 10 omega   37.00   91.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   90.0000 54

#__ type_ start__ end____ width___ exp.time_
 11 omega   52.00   93.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -120.0000 41

#__ type_ start__ end____ width___ exp.time_
 12 omega   45.00  115.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000    0.0000 70

#__ type_ start__ end____ width___ exp.time_
 13 omega   78.00  138.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   12.0000 -180.0000 60

#__ type_ start__ end____ width___ exp.time_
 14 omega   40.00   74.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   12.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
 15 omega   40.00   85.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  150.0000 45

#__ type_ start__ end____ width___ exp.time_
 16 omega  106.00  175.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000 -150.0000 69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1300958000
_diffrn_orient_matrix_UB_12      0.0597064000
_diffrn_orient_matrix_UB_13      0.0524005000
_diffrn_orient_matrix_UB_21      -0.0061862000
_diffrn_orient_matrix_UB_22      0.0935732000
_diffrn_orient_matrix_UB_23      -0.0607394000
_diffrn_orient_matrix_UB_31      -0.1536988000
_diffrn_orient_matrix_UB_32      -0.0543437000
_diffrn_orient_matrix_UB_33      -0.0470881000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                2317
_reflns_number_total             2972
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.6098
_refine_diff_density_min         -0.6643
_refine_diff_density_rms         0.0622
_refine_ls_d_res_high            0.8164
_refine_ls_d_res_low             9.9625
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0692
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    28
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2972
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      1.0692
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0537P)²+0.7412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1213
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O3(H3a,H3b)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4a,H4b)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C10(H10)
2.d Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C13(H13a,H13b,H13c), C14(H14a,H14b,H14c)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
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
C1 C 0.2379(4) 0.6089(2) 0.22957(18) 0.0548(7) Uani 1.000000 .
C2 C 0.2138(6) 0.4314(3) 0.2376(3) 0.0940(13) Uani 1.000000 .
H2 H 0.1817(6) 0.3637(3) 0.2552(3) 0.1128(16) Uiso 1.000000 R
C3 C 0.3149(6) 0.4524(3) 0.1762(3) 0.0926(13) Uani 1.000000 .
H3 H 0.3668(6) 0.4023(3) 0.1432(3) 0.1111(16) Uiso 1.000000 R
C4 C 0.0762(4) 0.5414(3) 0.34504(19) 0.0684(9) Uani 1.000000 .
H4a H -0.0030(4) 0.4818(3) 0.35237(19) 0.0821(11) Uiso 1.000000 R
H4b H 0.0074(4) 0.6068(3) 0.34210(19) 0.0821(11) Uiso 1.000000 R
C5 C 0.2048(4) 0.5475(3) 0.4157(2) 0.0628(8) Uani 1.000000 .
C6 C 0.4286(4) 0.6188(2) 0.11288(17) 0.0529(7) Uani 1.000000 .
C7 C 0.3537(4) 0.6423(3) 0.03759(18) 0.0575(7) Uani 1.000000 .
C8 C 0.4528(4) 0.6989(3) -0.01614(18) 0.0589(7) Uani 1.000000 .
H8 H 0.4039(4) 0.7157(3) -0.06688(18) 0.0707(9) Uiso 1.000000 R
C9 C 0.6219(4) 0.7309(2) 0.00354(19) 0.0564(7) Uani 1.000000 .
C10 C 0.6938(4) 0.7030(3) 0.0789(2) 0.0624(8) Uani 1.000000 .
H10 H 0.8086(4) 0.7228(3) 0.0924(2) 0.0749(9) Uiso 1.000000 R
C11 C 0.6010(4) 0.6468(3) 0.13460(18) 0.0600(7) Uani 1.000000 .
C12 C 0.6811(5) 0.6167(4) 0.2159(2) 0.0986(14) Uani 1.000000 .
H12a H 0.614(3) 0.648(2) 0.2575(2) 0.148(2) Uiso 1.000000 GR
H12b H 0.682(4) 0.5400(4) 0.2213(9) 0.148(2) Uiso 1.000000 GR
H12c H 0.7989(17) 0.643(3) 0.2207(9) 0.148(2) Uiso 1.000000 GR
C13 C 0.7257(5) 0.7955(3) -0.0547(2) 0.0770(10) Uani 1.000000 .
H13a H 0.784(3) 0.7478(3) -0.0901(12) 0.1155(15) Uiso 1.000000 GR
H13b H 0.6482(7) 0.8415(17) -0.0859(12) 0.1155(15) Uiso 1.000000 GR
H13c H 0.811(3) 0.8382(18) -0.0251(2) 0.1155(15) Uiso 1.000000 GR
C14 C 0.1682(5) 0.6088(4) 0.0135(3) 0.0948(14) Uani 1.000000 .
H14a H 0.1334(17) 0.642(2) -0.0370(11) 0.142(2) Uiso 1.000000 GR
H14b H 0.1631(11) 0.5322(5) 0.008(2) 0.142(2) Uiso 1.000000 GR
H14c H 0.0907(8) 0.631(3) 0.0542(11) 0.142(2) Uiso 1.000000 GR
N1 N 0.1654(3) 0.5273(2) 0.27023(16) 0.0642(7) Uani 1.000000 .
N2 N 0.3281(3) 0.5627(2) 0.17053(15) 0.0592(6) Uani 1.000000 .
O1 O 0.1364(3) 0.5904(2) 0.47902(14) 0.0757(7) Uani 1.000000 .
H1 H 0.206(3) 0.585(4) 0.5180(8) 0.1136(10) Uiso 1.000000 GR
O2 O 0.3529(4) 0.5174(3) 0.41420(17) 0.0954(9) Uani 1.000000 .
O3 O 0.3274(3) 0.9209(2) 0.10942(16) 0.0755(7) Uani 1.000000 .
Se1 Se 0.21456(6) 0.75198(3) 0.25246(2) 0.0724(2) Uani 1.000000 .
H3a H 0.328(5) 0.871(3) 0.145(2) 0.1133(10) Uiso 1.000000 G
H3b H 0.4313(18) 0.943(3) 0.104(2) 0.1133(10) Uiso 1.000000 G


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
C1 N1 1.352(4) . ?
C1 N2 1.351(4) . ?
C1 Se1 1.835(3) . ?
C2 C3 1.331(5) . ?
C2 N1 1.370(5) . ?
C3 N2 1.382(4) . ?
C4 C5 1.498(5) . ?
C4 N1 1.452(4) . ?
C5 O1 1.308(4) . ?
C5 O2 1.195(4) . ?
C6 C7 1.382(4) . ?
C6 C11 1.396(4) . ?
C6 N2 1.435(3) . ?
C7 C8 1.388(4) . ?
C7 C14 1.516(5) . ?
C8 C9 1.379(4) . ?
C9 C10 1.388(5) . ?
C9 C13 1.509(4) . ?
C10 C11 1.380(4) . ?
C11 C12 1.504(5) . ?

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
N2 C1 N1 105.9(3) . . ?
Se1 C1 N1 125.6(2) . . ?
Se1 C1 N2 128.5(2) . . ?
N1 C2 C3 107.9(3) . . ?
N2 C3 C2 107.1(3) . . ?
N1 C4 C5 110.9(3) . . ?
O1 C5 C4 112.1(3) . . ?
O2 C5 C4 124.0(3) . . ?
O2 C5 O1 123.9(3) . . ?
C11 C6 C7 122.0(3) . . ?
N2 C6 C7 119.5(3) . . ?
N2 C6 C11 118.5(3) . . ?
C8 C7 C6 118.1(3) . . ?
C14 C7 C6 121.8(3) . . ?
C14 C7 C8 120.1(3) . . ?
C9 C8 C7 121.9(3) . . ?
C10 C9 C8 118.1(3) . . ?
C13 C9 C8 121.1(3) . . ?
C13 C9 C10 120.7(3) . . ?
C11 C10 C9 122.3(3) . . ?
C10 C11 C6 117.5(3) . . ?
C12 C11 C6 120.8(3) . . ?
C12 C11 C10 121.6(3) . . ?
C2 N1 C1 109.6(3) . . ?
C4 N1 C1 123.5(3) . . ?
C4 N1 C2 126.1(3) . . ?
C3 N2 C1 109.5(3) . . ?
C6 N2 C1 125.4(2) . . ?
C6 N2 C3 125.0(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
