# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1518559'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2017-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H19 F6 Hg N O S'
_chemical_formula_sum            'C19 H19 F6 Hg N O S'
_chemical_formula_weight         624.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   5.5944(19)
_cell_length_b                   11.113(4)
_cell_length_c                   17.803(6)
_cell_angle_alpha                74.157(6)
_cell_angle_beta                 85.854(6)
_cell_angle_gamma                78.605(5)
_cell_volume                     1043.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    2391
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      20.25

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_F_000             596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    7.536
_shelx_estimated_absorpt_T_min   0.276
_shelx_estimated_absorpt_T_max   0.361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.276
_exptl_absorpt_correction_T_max  0.361
_exptl_absorpt_process_details   'Bruker, 2001.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10061
_diffrn_reflns_av_unetI/netI     0.1240
_diffrn_reflns_av_R_equivalents  0.0911
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.189
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3670
_reflns_number_gt                2485
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0038P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3670
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.0800
_refine_ls_wR_factor_gt          0.0699
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_restrained_S_all      0.924
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5389(17) 0.6072(9) 0.3393(5) 0.046(3) Uani 1 1 d . . . . .
C2 C 0.4090(18) 0.7345(9) 0.3309(6) 0.049(3) Uani 1 1 d . . . . .
C3 C 0.494(2) 0.8048(11) 0.3753(7) 0.074(4) Uani 1 1 d . . . . .
H3 H 0.4107 0.8873 0.3716 0.088 Uiso 1 1 calc R U . . .
C4 C 0.689(3) 0.7602(12) 0.4230(6) 0.079(4) Uani 1 1 d . . . . .
H4 H 0.7363 0.8103 0.4513 0.095 Uiso 1 1 calc R U . . .
C5 C 0.814(2) 0.6394(11) 0.4279(6) 0.075(4) Uani 1 1 d . . . . .
H5 H 0.9501 0.6077 0.4594 0.091 Uiso 1 1 calc R U . . .
C6 C 0.7413(19) 0.5621(9) 0.3864(6) 0.057(3) Uani 1 1 d . . . . .
H6 H 0.8294 0.4804 0.3907 0.069 Uiso 1 1 calc R U . . .
C7 C 0.2121(18) 0.7929(9) 0.2739(7) 0.062(3) Uani 1 1 d . . . . .
H7A H 0.0971 0.7359 0.2801 0.075 Uiso 1 1 calc R U . . .
H7B H 0.1254 0.8716 0.2842 0.075 Uiso 1 1 calc R U . . .
C8 C 0.4562(18) 0.9156(10) 0.1783(6) 0.075(4) Uani 1 1 d . . . . .
H8A H 0.3601 0.9931 0.1861 0.113 Uiso 1 1 calc R U . . .
H8B H 0.5166 0.9304 0.1253 0.113 Uiso 1 1 calc R U . . .
H8C H 0.5910 0.8877 0.2132 0.113 Uiso 1 1 calc R U . . .
C9 C 0.1119(19) 0.8612(10) 0.1364(7) 0.093(4) Uani 1 1 d . . . . .
H9A H 0.0025 0.9340 0.1460 0.139 Uiso 1 1 calc R U . . .
H9B H 0.0242 0.7933 0.1413 0.139 Uiso 1 1 calc R U . . .
H9C H 0.1808 0.8835 0.0846 0.139 Uiso 1 1 calc R U . . .
C10 C 0.4939(16) 0.3554(7) 0.3531(5) 0.044(2) Uani 1 1 d . . . . .
H10A H 0.5150 0.3631 0.4050 0.053 Uiso 1 1 calc R U . . .
H10B H 0.3507 0.3176 0.3548 0.053 Uiso 1 1 calc R U . . .
C11 C 0.7217(17) 0.2629(8) 0.3314(5) 0.043(2) Uani 1 1 d . . . . .
C12 C 0.640(2) 0.2017(11) 0.2724(7) 0.061(3) Uani 1 1 d . . . . .
C13 C 0.804(2) 0.1596(10) 0.4072(7) 0.060(3) Uani 1 1 d . . . . .
C14 C 0.9471(19) 0.5857(9) 0.0963(5) 0.047(3) Uani 1 1 d . . . . .
C15 C 0.7447(19) 0.6783(10) 0.0662(6) 0.059(3) Uani 1 1 d . . . . .
H15 H 0.5992 0.6829 0.0949 0.071 Uiso 1 1 calc R U . . .
C16 C 0.761(2) 0.7621(10) -0.0056(7) 0.071(3) Uani 1 1 d . . . . .
H16 H 0.6262 0.8243 -0.0251 0.085 Uiso 1 1 calc R U . . .
C17 C 0.973(2) 0.7551(11) -0.0488(7) 0.072(3) Uani 1 1 d . . . . .
H17 H 0.9807 0.8110 -0.0981 0.086 Uiso 1 1 calc R U . . .
C18 C 1.173(2) 0.6666(11) -0.0201(6) 0.071(3) Uani 1 1 d . . . . .
H18 H 1.3183 0.6635 -0.0489 0.085 Uiso 1 1 calc R U . . .
C19 C 1.1576(18) 0.5805(9) 0.0528(6) 0.059(3) Uani 1 1 d . . . . .
H19 H 1.2930 0.5188 0.0719 0.071 Uiso 1 1 calc R U . . .
F1 F 0.8879(12) 0.2113(6) 0.4568(4) 0.092(2) Uani 1 1 d . . . . .
F2 F 0.6205(12) 0.1033(5) 0.4456(3) 0.0811(19) Uani 1 1 d . . . . .
F3 F 0.9762(12) 0.0679(6) 0.3932(4) 0.099(2) Uani 1 1 d . . . . .
F4 F 0.4719(12) 0.1298(6) 0.3017(4) 0.084(2) Uani 1 1 d . . . . .
F5 F 0.8210(12) 0.1293(6) 0.2456(4) 0.091(2) Uani 1 1 d . . . . .
F6 F 0.5376(11) 0.2910(6) 0.2103(3) 0.0766(18) Uani 1 1 d . . . . .
Hg1 Hg 0.91425(7) 0.45880(4) 0.20179(2) 0.04823(16) Uani 1 1 d . . . . .
N1 N 0.3083(15) 0.8197(7) 0.1936(5) 0.055(2) Uani 1 1 d . . . . .
O1 O 0.9175(11) 0.3187(6) 0.3039(4) 0.0549(19) Uani 1 1 d . . . . .
S3 S 0.4377(4) 0.5139(2) 0.28669(15) 0.0517(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.387(11) . ?
C1 C2 1.430(11) . ?
C1 S3 1.764(10) . ?
C2 C3 1.414(13) . ?
C2 C7 1.478(12) . ?
C3 C4 1.359(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.405(12) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N1 1.464(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N1 1.433(11) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N1 1.469(11) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.568(11) . ?
C10 S3 1.815(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 O1 1.360(10) . ?
C11 C12 1.535(13) . ?
C11 C13 1.545(12) . ?
C12 F5 1.309(11) . ?
C12 F4 1.341(11) . ?
C12 F6 1.343(11) . ?
C13 F3 1.322(11) . ?
C13 F1 1.333(11) . ?
C13 F2 1.351(11) . ?
C14 C19 1.362(11) . ?
C14 C15 1.398(12) . ?
C14 Hg1 2.039(9) . ?
C15 C16 1.369(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.369(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.361(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.394(13) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
Hg1 O1 2.044(6) . ?
Hg1 S3 3.008(3) . ?

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
C6 C1 C2 119.6(9) . . ?
C6 C1 S3 122.2(7) . . ?
C2 C1 S3 118.2(8) . . ?
C3 C2 C1 116.1(10) . . ?
C3 C2 C7 121.8(10) . . ?
C1 C2 C7 121.8(9) . . ?
C4 C3 C2 124.6(11) . . ?
C4 C3 H3 117.7 . . ?
C2 C3 H3 117.7 . . ?
C3 C4 C5 117.9(11) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
C4 C5 C6 121.4(11) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 120.3(10) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
N1 C7 C2 111.6(8) . . ?
N1 C7 H7A 109.3 . . ?
C2 C7 H7A 109.3 . . ?
N1 C7 H7B 109.3 . . ?
C2 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 S3 115.0(6) . . ?
C11 C10 H10A 108.5 . . ?
S3 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
S3 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
O1 C11 C12 111.4(8) . . ?
O1 C11 C13 106.3(8) . . ?
C12 C11 C13 109.8(8) . . ?
O1 C11 C10 114.3(7) . . ?
C12 C11 C10 107.6(8) . . ?
C13 C11 C10 107.2(8) . . ?
F5 C12 F4 106.9(9) . . ?
F5 C12 F6 106.9(10) . . ?
F4 C12 F6 105.7(9) . . ?
F5 C12 C11 112.9(9) . . ?
F4 C12 C11 113.1(9) . . ?
F6 C12 C11 110.9(8) . . ?
F3 C13 F1 108.7(10) . . ?
F3 C13 F2 106.8(9) . . ?
F1 C13 F2 106.2(10) . . ?
F3 C13 C11 111.6(9) . . ?
F1 C13 C11 110.0(9) . . ?
F2 C13 C11 113.3(9) . . ?
C19 C14 C15 118.8(9) . . ?
C19 C14 Hg1 122.1(8) . . ?
C15 C14 Hg1 119.0(8) . . ?
C16 C15 C14 120.0(10) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.5(10) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 120.3(11) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 119.5(11) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C14 C19 C18 120.8(10) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C14 Hg1 O1 173.3(3) . . ?
C14 Hg1 S3 114.4(3) . . ?
O1 Hg1 S3 72.18(17) . . ?
C8 N1 C7 111.8(8) . . ?
C8 N1 C9 108.4(8) . . ?
C7 N1 C9 111.7(9) . . ?
C11 O1 Hg1 122.9(5) . . ?
C1 S3 C10 103.0(4) . . ?
C1 S3 Hg1 95.7(3) . . ?
C10 S3 Hg1 91.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -2.5(13) . . . . ?
S3 C1 C2 C3 178.9(7) . . . . ?
C6 C1 C2 C7 172.0(9) . . . . ?
S3 C1 C2 C7 -6.6(12) . . . . ?
C1 C2 C3 C4 1.2(15) . . . . ?
C7 C2 C3 C4 -173.4(10) . . . . ?
C2 C3 C4 C5 0.7(18) . . . . ?
C3 C4 C5 C6 -1.3(17) . . . . ?
C2 C1 C6 C5 2.1(14) . . . . ?
S3 C1 C6 C5 -179.4(7) . . . . ?
C4 C5 C6 C1 -0.1(16) . . . . ?
C3 C2 C7 N1 103.7(10) . . . . ?
C1 C2 C7 N1 -70.5(11) . . . . ?
S3 C10 C11 O1 39.2(10) . . . . ?
S3 C10 C11 C12 -85.1(8) . . . . ?
S3 C10 C11 C13 156.8(7) . . . . ?
O1 C11 C12 F5 49.1(12) . . . . ?
C13 C11 C12 F5 -68.5(12) . . . . ?
C10 C11 C12 F5 175.2(8) . . . . ?
O1 C11 C12 F4 170.7(8) . . . . ?
C13 C11 C12 F4 53.1(12) . . . . ?
C10 C11 C12 F4 -63.3(11) . . . . ?
O1 C11 C12 F6 -70.8(11) . . . . ?
C13 C11 C12 F6 171.6(9) . . . . ?
C10 C11 C12 F6 55.3(11) . . . . ?
O1 C11 C13 F3 -65.2(12) . . . . ?
C12 C11 C13 F3 55.5(12) . . . . ?
C10 C11 C13 F3 172.2(9) . . . . ?
O1 C11 C13 F1 55.6(11) . . . . ?
C12 C11 C13 F1 176.3(9) . . . . ?
C10 C11 C13 F1 -67.0(11) . . . . ?
O1 C11 C13 F2 174.2(8) . . . . ?
C12 C11 C13 F2 -65.1(12) . . . . ?
C10 C11 C13 F2 51.5(12) . . . . ?
C19 C14 C15 C16 -0.4(15) . . . . ?
Hg1 C14 C15 C16 -178.1(8) . . . . ?
C14 C15 C16 C17 0.9(16) . . . . ?
C15 C16 C17 C18 -1.7(17) . . . . ?
C16 C17 C18 C19 1.9(17) . . . . ?
C15 C14 C19 C18 0.7(15) . . . . ?
Hg1 C14 C19 C18 178.3(7) . . . . ?
C17 C18 C19 C14 -1.4(16) . . . . ?
C2 C7 N1 C8 -66.1(10) . . . . ?
C2 C7 N1 C9 172.1(8) . . . . ?
C12 C11 O1 Hg1 58.1(9) . . . . ?
C13 C11 O1 Hg1 177.7(6) . . . . ?
C10 C11 O1 Hg1 -64.2(9) . . . . ?
C6 C1 S3 C10 36.9(9) . . . . ?
C2 C1 S3 C10 -144.5(7) . . . . ?
C6 C1 S3 Hg1 -55.6(8) . . . . ?
C2 C1 S3 Hg1 122.9(7) . . . . ?
C11 C10 S3 C1 -104.2(7) . . . . ?
C11 C10 S3 Hg1 -8.0(6) . . . . ?

_refine_diff_density_max         0.830
_refine_diff_density_min         -1.245
_refine_diff_density_rms         0.156

####################################################################### 
# 
# 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_ALE254
_database_code_depnum_ccdc_archive 'CCDC 1518554'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2017-02-13 downloaded from the CCDC.
;
_audit_creation_date             2014-11-18T11:02:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C19 H32 Cd F6 N2 O S Si2'
_chemical_formula_sum            'C19 H32 Cd F6 N2 O S Si2'
_chemical_formula_weight         619.11
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9892(3)
_cell_length_b                   10.8280(3)
_cell_length_c                   13.9517(4)
_cell_angle_alpha                92.8170(10)
_cell_angle_beta                 90.0630(10)
_cell_angle_gamma                97.4510(10)
_cell_volume                     1494.47(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.45
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.37
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             628
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_T_max  0.709


#----------------------------------------------------------------------------#
#                   SQUEEZE RESULTS                                          #
#----------------------------------------------------------------------------#

# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 208 26 ' '
_platon_squeeze_details          
;
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_number            20065
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_reflns_number_total             6712
_reflns_number_gt                5994
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
          WinGX publication routines (Farrugia, 2012),
          CRYSCALc (T. Roisnel, local program, 2014)
;

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0394P)²+0.1777P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6712
_refine_ls_number_parameters     297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0688
_refine_ls_wR_factor_gt          0.0667
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.072

# End of res file



#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.446868(13) 0.572841(11) 0.749197(10) 0.02458(5) Uani 1 1 d . . .
S11 S 0.47936(5) 0.39423(4) 0.61710(3) 0.02558(10) Uani 1 1 d . . .
Si1 Si 0.51239(6) 0.86789(5) 0.78862(4) 0.03167(13) Uani 1 1 d . . .
Si2 Si 0.28760(6) 0.77129(5) 0.64266(4) 0.02967(12) Uani 1 1 d . . .
N1 N 0.40957(17) 0.75387(14) 0.72521(13) 0.0291(4) Uani 1 1 d . . .
C2 C 0.5655(3) 0.8071(2) 0.90422(19) 0.0528(7) Uani 1 1 d . . .
H2A H 0.4854 0.7815 0.9426 0.079 Uiso 1 1 calc R . .
H2B H 0.6248 0.8728 0.94 0.079 Uiso 1 1 calc R . .
H2C H 0.6141 0.7353 0.8906 0.079 Uiso 1 1 calc R . .
C3 C 0.6706(3) 0.9228(2) 0.7218(2) 0.0528(7) Uani 1 1 d . . .
H3A H 0.7207 0.8521 0.7074 0.079 Uiso 1 1 calc R . .
H3B H 0.7269 0.9865 0.7615 0.079 Uiso 1 1 calc R . .
H3C H 0.6467 0.9582 0.6618 0.079 Uiso 1 1 calc R . .
C4 C 0.4257(3) 1.0084(2) 0.8186(2) 0.0529(7) Uani 1 1 d . . .
H4A H 0.4005 1.0445 0.7592 0.079 Uiso 1 1 calc R . .
H4B H 0.487 1.0703 0.8564 0.079 Uiso 1 1 calc R . .
H4C H 0.3444 0.9837 0.8559 0.079 Uiso 1 1 calc R . .
C5 C 0.2301(2) 0.6182(2) 0.57701(16) 0.0377(5) Uani 1 1 d . . .
H5A H 0.3059 0.5903 0.5411 0.057 Uiso 1 1 calc R . .
H5B H 0.1569 0.6283 0.5324 0.057 Uiso 1 1 calc R . .
H5C H 0.1977 0.5561 0.6233 0.057 Uiso 1 1 calc R . .
C6 C 0.3501(3) 0.8856(2) 0.55047(18) 0.0454(6) Uani 1 1 d . . .
H6A H 0.3806 0.967 0.5825 0.068 Uiso 1 1 calc R . .
H6B H 0.2769 0.8938 0.5054 0.068 Uiso 1 1 calc R . .
H6C H 0.4256 0.8557 0.5155 0.068 Uiso 1 1 calc R . .
C7 C 0.1329(2) 0.8252(2) 0.69825(19) 0.0444(6) Uani 1 1 d . . .
H7A H 0.0954 0.7656 0.7449 0.067 Uiso 1 1 calc R . .
H7B H 0.0655 0.8308 0.6481 0.067 Uiso 1 1 calc R . .
H7C H 0.157 0.9074 0.7308 0.067 Uiso 1 1 calc R . .
N11 N 0.28923(15) 0.44273(14) 0.83432(12) 0.0244(3) Uani 1 1 d . . .
C12 C 0.3349(2) 0.4693(2) 0.93504(15) 0.0345(5) Uani 1 1 d . . .
H12A H 0.2765 0.4165 0.9772 0.052 Uiso 1 1 calc R . .
H12B H 0.3304 0.5572 0.9531 0.052 Uiso 1 1 calc R . .
H12C H 0.4282 0.4516 0.9415 0.052 Uiso 1 1 calc R . .
C13 C 0.1478(2) 0.4674(2) 0.82594(17) 0.0348(5) Uani 1 1 d . . .
H13A H 0.1159 0.4478 0.7598 0.052 Uiso 1 1 calc R . .
H13B H 0.1425 0.5556 0.8429 0.052 Uiso 1 1 calc R . .
H13C H 0.0912 0.4153 0.8696 0.052 Uiso 1 1 calc R . .
C14 C 0.30196(19) 0.30975(16) 0.80912(14) 0.0248(4) Uani 1 1 d . . .
H14A H 0.2503 0.2574 0.8562 0.03 Uiso 1 1 calc R . .
H14B H 0.398 0.2975 0.8153 0.03 Uiso 1 1 calc R . .
C15 C 0.25312(19) 0.26453(17) 0.70928(15) 0.0271(4) Uani 1 1 d . . .
C16 C 0.1281(2) 0.18955(19) 0.69950(19) 0.0385(5) Uani 1 1 d . . .
H16 H 0.0777 0.169 0.7555 0.046 Uiso 1 1 calc R . .
C17 C 0.0756(2) 0.1445(2) 0.6108(2) 0.0479(6) Uani 1 1 d . . .
H17 H -0.0105 0.0957 0.6066 0.058 Uiso 1 1 calc R . .
C18 C 0.1482(3) 0.1704(2) 0.5284(2) 0.0470(6) Uani 1 1 d . . .
H18 H 0.1125 0.1393 0.4675 0.056 Uiso 1 1 calc R . .
C19 C 0.2740(2) 0.24246(19) 0.53515(16) 0.0349(5) Uani 1 1 d . . .
H19 H 0.3249 0.2594 0.4788 0.042 Uiso 1 1 calc R . .
C20 C 0.32552(19) 0.28976(16) 0.62398(14) 0.0261(4) Uani 1 1 d . . .
O21 O 0.60636(13) 0.48877(12) 0.81347(10) 0.0275(3) Uani 1 1 d . . .
C22 C 0.68321(18) 0.41834(17) 0.75953(14) 0.0257(4) Uani 1 1 d . . .
C23 C 0.7932(2) 0.5048(2) 0.70814(16) 0.0350(5) Uani 1 1 d . . .
F24 F 0.73431(13) 0.56642(13) 0.64134(10) 0.0461(3) Uani 1 1 d . . .
F25 F 0.86186(14) 0.59002(13) 0.76675(11) 0.0503(4) Uani 1 1 d . . .
F26 F 0.88419(12) 0.44317(14) 0.66111(10) 0.0472(3) Uani 1 1 d . . .
C27 C 0.75263(19) 0.33858(19) 0.82843(15) 0.0296(4) Uani 1 1 d . . .
F28 F 0.83567(12) 0.40744(12) 0.89120(9) 0.0376(3) Uani 1 1 d . . .
F29 F 0.82436(13) 0.25710(12) 0.78307(10) 0.0433(3) Uani 1 1 d . . .
F30 F 0.65935(12) 0.27126(12) 0.88059(9) 0.0397(3) Uani 1 1 d . . .
C31 C 0.60580(19) 0.32443(18) 0.68326(15) 0.0274(4) Uani 1 1 d . . .
H31A H 0.5609 0.2514 0.716 0.033 Uiso 1 1 calc R . .
H31B H 0.6715 0.2945 0.6374 0.033 Uiso 1 1 calc R . .





#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.0849(15) . ?
Cd1 O21 2.1504(13) . ?
Cd1 N11 2.3384(15) . ?
Cd1 S11 2.6563(5) . ?
S11 C20 1.7918(19) . ?
S11 C31 1.825(2) . ?
Si1 N1 1.7098(18) . ?
Si1 C2 1.873(3) . ?
Si1 C4 1.876(2) . ?
Si1 C3 1.880(3) . ?
Si2 N1 1.7100(18) . ?
Si2 C5 1.876(2) . ?
Si2 C7 1.877(2) . ?
Si2 C6 1.880(2) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
N11 C13 1.477(2) . ?
N11 C12 1.480(3) . ?
N11 C14 1.487(2) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 C15 1.512(3) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C16 1.401(3) . ?
C15 C20 1.413(3) . ?
C16 C17 1.384(3) . ?
C16 H16 0.95 . ?
C17 C18 1.381(4) . ?
C17 H17 0.95 . ?
C18 C19 1.391(3) . ?
C18 H18 0.95 . ?
C19 C20 1.390(3) . ?
C19 H19 0.95 . ?
O21 C22 1.354(2) . ?
C22 C27 1.545(3) . ?
C22 C23 1.549(3) . ?
C22 C31 1.566(3) . ?
C23 F25 1.323(3) . ?
C23 F26 1.348(3) . ?
C23 F24 1.349(2) . ?
C27 F28 1.336(2) . ?
C27 F29 1.342(2) . ?
C27 F30 1.344(2) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?


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
N1 Cd1 O21 136.04(6) . . ?
N1 Cd1 N11 119.19(6) . . ?
O21 Cd1 N11 89.33(5) . . ?
N1 Cd1 S11 126.91(5) . . ?
O21 Cd1 S11 79.22(4) . . ?
N11 Cd1 S11 93.04(4) . . ?
C20 S11 C31 106.09(9) . . ?
C20 S11 Cd1 103.09(6) . . ?
C31 S11 Cd1 96.40(6) . . ?
N1 Si1 C2 109.91(10) . . ?
N1 Si1 C4 112.04(11) . . ?
C2 Si1 C4 107.73(13) . . ?
N1 Si1 C3 112.51(11) . . ?
C2 Si1 C3 107.19(13) . . ?
C4 Si1 C3 107.21(13) . . ?
N1 Si2 C5 110.18(9) . . ?
N1 Si2 C7 113.02(10) . . ?
C5 Si2 C7 106.36(11) . . ?
N1 Si2 C6 112.20(10) . . ?
C5 Si2 C6 107.42(11) . . ?
C7 Si2 C6 107.34(11) . . ?
Si1 N1 Si2 128.08(9) . . ?
Si1 N1 Cd1 114.45(9) . . ?
Si2 N1 Cd1 117.40(9) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 N11 C12 108.96(16) . . ?
C13 N11 C14 111.25(15) . . ?
C12 N11 C14 107.58(15) . . ?
C13 N11 Cd1 115.43(12) . . ?
C12 N11 Cd1 102.85(11) . . ?
C14 N11 Cd1 110.17(11) . . ?
N11 C12 H12A 109.5 . . ?
N11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N11 C13 H13A 109.5 . . ?
N11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N11 C14 C15 114.78(15) . . ?
N11 C14 H14A 108.6 . . ?
C15 C14 H14A 108.6 . . ?
N11 C14 H14B 108.6 . . ?
C15 C14 H14B 108.6 . . ?
H14A C14 H14B 107.5 . . ?
C16 C15 C20 116.7(2) . . ?
C16 C15 C14 118.32(19) . . ?
C20 C15 C14 124.97(17) . . ?
C17 C16 C15 122.1(2) . . ?
C17 C16 H16 119 . . ?
C15 C16 H16 119 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 119.6(2) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C15 121.17(19) . . ?
C19 C20 S11 113.81(16) . . ?
C15 C20 S11 124.76(15) . . ?
C22 O21 Cd1 120.80(12) . . ?
O21 C22 C27 107.41(16) . . ?
O21 C22 C23 109.31(16) . . ?
C27 C22 C23 108.84(15) . . ?
O21 C22 C31 116.02(15) . . ?
C27 C22 C31 106.12(15) . . ?
C23 C22 C31 108.91(16) . . ?
F25 C23 F26 106.99(17) . . ?
F25 C23 F24 107.01(17) . . ?
F26 C23 F24 106.16(18) . . ?
F25 C23 C22 113.31(18) . . ?
F26 C23 C22 113.63(17) . . ?
F24 C23 C22 109.30(16) . . ?
F28 C27 F29 107.22(15) . . ?
F28 C27 F30 106.35(16) . . ?
F29 C27 F30 106.63(16) . . ?
F28 C27 C22 112.79(16) . . ?
F29 C27 C22 113.43(17) . . ?
F30 C27 C22 109.99(15) . . ?
C22 C31 S11 112.43(12) . . ?
C22 C31 H31A 109.1 . . ?
S11 C31 H31A 109.1 . . ?
C22 C31 H31B 109.1 . . ?
S11 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cd1 S11 C20 -107.22(8) . . . . ?
O21 Cd1 S11 C20 112.12(7) . . . . ?
N11 Cd1 S11 C20 23.38(7) . . . . ?
N1 Cd1 S11 C31 144.58(9) . . . . ?
O21 Cd1 S11 C31 3.91(7) . . . . ?
N11 Cd1 S11 C31 -84.83(7) . . . . ?
C2 Si1 N1 Si2 153.50(14) . . . . ?
C4 Si1 N1 Si2 33.75(17) . . . . ?
C3 Si1 N1 Si2 -87.13(16) . . . . ?
C2 Si1 N1 Cd1 -29.48(14) . . . . ?
C4 Si1 N1 Cd1 -149.23(12) . . . . ?
C3 Si1 N1 Cd1 89.88(13) . . . . ?
C5 Si2 N1 Si1 168.48(13) . . . . ?
C7 Si2 N1 Si1 -72.69(15) . . . . ?
C6 Si2 N1 Si1 48.85(16) . . . . ?
C5 Si2 N1 Cd1 -8.46(13) . . . . ?
C7 Si2 N1 Cd1 110.36(12) . . . . ?
C6 Si2 N1 Cd1 -128.09(11) . . . . ?
O21 Cd1 N1 Si1 -14.40(14) . . . . ?
N11 Cd1 N1 Si1 109.67(9) . . . . ?
S11 Cd1 N1 Si1 -130.62(7) . . . . ?
O21 Cd1 N1 Si2 162.96(7) . . . . ?
N11 Cd1 N1 Si2 -72.97(11) . . . . ?
S11 Cd1 N1 Si2 46.73(12) . . . . ?
N1 Cd1 N11 C13 29.07(16) . . . . ?
O21 Cd1 N11 C13 173.97(14) . . . . ?
S11 Cd1 N11 C13 -106.86(13) . . . . ?
N1 Cd1 N11 C12 -89.44(13) . . . . ?
O21 Cd1 N11 C12 55.45(12) . . . . ?
S11 Cd1 N11 C12 134.62(11) . . . . ?
N1 Cd1 N11 C14 156.10(12) . . . . ?
O21 Cd1 N11 C14 -59.00(12) . . . . ?
S11 Cd1 N11 C14 20.17(12) . . . . ?
C13 N11 C14 C15 58.0(2) . . . . ?
C12 N11 C14 C15 177.29(16) . . . . ?
Cd1 N11 C14 C15 -71.31(16) . . . . ?
N11 C14 C15 C16 -103.9(2) . . . . ?
N11 C14 C15 C20 77.6(2) . . . . ?
C20 C15 C16 C17 -1.6(3) . . . . ?
C14 C15 C16 C17 179.78(19) . . . . ?
C15 C16 C17 C18 1.6(3) . . . . ?
C16 C17 C18 C19 -0.3(3) . . . . ?
C17 C18 C19 C20 -1.0(3) . . . . ?
C18 C19 C20 C15 1.0(3) . . . . ?
C18 C19 C20 S11 -173.37(16) . . . . ?
C16 C15 C20 C19 0.3(3) . . . . ?
C14 C15 C20 C19 178.81(17) . . . . ?
C16 C15 C20 S11 174.01(15) . . . . ?
C14 C15 C20 S11 -7.4(3) . . . . ?
C31 S11 C20 C19 -119.86(15) . . . . ?
Cd1 S11 C20 C19 139.41(13) . . . . ?
C31 S11 C20 C15 65.98(17) . . . . ?
Cd1 S11 C20 C15 -34.75(16) . . . . ?
N1 Cd1 O21 C22 -113.10(14) . . . . ?
N11 Cd1 O21 C22 113.22(13) . . . . ?
S11 Cd1 O21 C22 20.00(12) . . . . ?
Cd1 O21 C22 C27 -161.57(11) . . . . ?
Cd1 O21 C22 C23 80.49(17) . . . . ?
Cd1 O21 C22 C31 -43.1(2) . . . . ?
O21 C22 C23 F25 50.6(2) . . . . ?
C27 C22 C23 F25 -66.4(2) . . . . ?
C31 C22 C23 F25 178.28(16) . . . . ?
O21 C22 C23 F26 173.00(17) . . . . ?
C27 C22 C23 F26 56.0(2) . . . . ?
C31 C22 C23 F26 -59.3(2) . . . . ?
O21 C22 C23 F24 -68.6(2) . . . . ?
C27 C22 C23 F24 174.32(17) . . . . ?
C31 C22 C23 F24 59.0(2) . . . . ?
O21 C22 C27 F28 -62.6(2) . . . . ?
C23 C22 C27 F28 55.6(2) . . . . ?
C31 C22 C27 F28 172.72(15) . . . . ?
O21 C22 C27 F29 175.25(16) . . . . ?
C23 C22 C27 F29 -66.5(2) . . . . ?
C31 C22 C27 F29 50.6(2) . . . . ?
O21 C22 C27 F30 55.9(2) . . . . ?
C23 C22 C27 F30 174.19(16) . . . . ?
C31 C22 C27 F30 -68.74(19) . . . . ?
O21 C22 C31 S11 44.2(2) . . . . ?
C27 C22 C31 S11 163.38(13) . . . . ?
C23 C22 C31 S11 -79.59(17) . . . . ?
C20 S11 C31 C22 -128.98(13) . . . . ?
Cd1 S11 C31 C22 -23.35(13) . . . . ?


#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR ALE254                                                 #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# 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_ALE284
_database_code_depnum_ccdc_archive 'CCDC 1518556'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2017-02-13 downloaded from the CCDC.
;

_audit_creation_date             2015-06-01T11:25:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C19 H38 N2 O Se Si2 Zn'
_chemical_formula_sum            'C19 H38 N2 O Se Si2 Zn'
_chemical_formula_weight         511.02
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1925(6)
_cell_length_b                   12.6472(8)
_cell_length_c                   12.9189(10)
_cell_angle_alpha                96.460(4)
_cell_angle_beta                 109.961(3)
_cell_angle_gamma                111.277(3)
_cell_volume                     1266.67(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5514
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.55
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.59
_exptl_crystal_size_min          0.5
_exptl_crystal_density_diffrn    1.34
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             532
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.175
_exptl_absorpt_correction_T_max  0.285


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_number            13325
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.33
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_reflns_number_total             5722
_reflns_number_gt                4660
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
          WinGX publication routines (Farrugia, 2012),
          CRYSCALc (T. Roisnel, local program, 2014)
;

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0452P)²+0.5925P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5722
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0897
_refine_ls_wR_factor_gt          0.0838
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.002
_refine_diff_density_max         1.418
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.082

# End of res file
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.93839(3) 0.39449(2) 0.40579(3) 0.02073(9) Uani 1 1 d . . .
Se1 Se 0.99570(3) 0.53263(2) 0.26715(2) 0.02263(8) Uani 1 1 d . . .
O1 O 0.8490(2) 0.50468(15) 0.45510(15) 0.0218(4) Uani 1 1 d . . .
N1 N 0.8353(3) 0.22736(18) 0.3448(2) 0.0267(5) Uani 1 1 d . . .
Si1 Si 0.64278(10) 0.14656(7) 0.35036(8) 0.0358(2) Uani 1 1 d . . .
Si2 Si 0.93476(10) 0.16349(7) 0.28511(7) 0.03025(18) Uani 1 1 d . . .
C1 C 0.8365(3) 0.4530(2) 0.1100(2) 0.0216(5) Uani 1 1 d . . .
C2 C 0.7375(3) 0.3316(2) 0.0800(2) 0.0256(6) Uani 1 1 d . . .
H2 H 0.7431 0.291 0.1378 0.031 Uiso 1 1 calc R . .
C3 C 0.6310(3) 0.2699(3) -0.0334(3) 0.0314(6) Uani 1 1 d . . .
H3 H 0.5645 0.1871 -0.0536 0.038 Uiso 1 1 calc R . .
C4 C 0.6221(4) 0.3297(3) -0.1169(3) 0.0351(7) Uani 1 1 d . . .
H4 H 0.548 0.2882 -0.1946 0.042 Uiso 1 1 calc R . .
C5 C 0.7208(4) 0.4495(3) -0.0876(3) 0.0314(6) Uani 1 1 d . . .
H5 H 0.713 0.4892 -0.146 0.038 Uiso 1 1 calc R . .
C6 C 0.8314(3) 0.5139(2) 0.0250(2) 0.0245(6) Uani 1 1 d . . .
C7 C 0.9473(4) 0.6424(3) 0.0508(3) 0.0320(7) Uani 1 1 d . . .
H7A H 1.0654 0.657 0.1011 0.038 Uiso 1 1 calc R . .
H7B H 0.9487 0.6602 -0.0217 0.038 Uiso 1 1 calc R . .
N8 N 0.9007(3) 0.7207(2) 0.1036(3) 0.0398(6) Uani 1 1 d . . .
C9 C 0.7413(4) 0.7211(3) 0.0301(3) 0.0481(9) Uani 1 1 d . . .
H9A H 0.7519 0.7445 -0.0377 0.072 Uiso 1 1 calc R . .
H9B H 0.7164 0.7771 0.0718 0.072 Uiso 1 1 calc R . .
H9C H 0.6479 0.642 0.0064 0.072 Uiso 1 1 calc R . .
C10 C 1.0399(5) 0.8389(3) 0.1455(4) 0.0614(11) Uani 1 1 d . . .
H10A H 1.1472 0.8365 0.1924 0.092 Uiso 1 1 calc R . .
H10B H 1.0149 0.8911 0.1917 0.092 Uiso 1 1 calc R . .
H10C H 1.051 0.8687 0.0804 0.092 Uiso 1 1 calc R . .
C11 C 0.8789(4) 0.6171(2) 0.3183(3) 0.0295(6) Uani 1 1 d . . .
H11A H 0.9666 0.6915 0.377 0.035 Uiso 1 1 calc R . .
H11B H 0.8122 0.6381 0.2526 0.035 Uiso 1 1 calc R . .
C12 C 0.7582(3) 0.5463(2) 0.3683(2) 0.0270(6) Uani 1 1 d . . .
C13 C 0.6992(4) 0.6283(3) 0.4206(3) 0.0425(8) Uani 1 1 d . . .
H13A H 0.623 0.5853 0.4543 0.064 Uiso 1 1 calc R . .
H13B H 0.6375 0.657 0.361 0.064 Uiso 1 1 calc R . .
H13C H 0.7992 0.6954 0.4802 0.064 Uiso 1 1 calc R . .
C14 C 0.6032(3) 0.4414(3) 0.2769(3) 0.0358(7) Uani 1 1 d . . .
H14A H 0.6407 0.3863 0.2469 0.054 Uiso 1 1 calc R . .
H14B H 0.5444 0.4688 0.2146 0.054 Uiso 1 1 calc R . .
H14C H 0.5245 0.4016 0.3102 0.054 Uiso 1 1 calc R . .
C21 C 0.4535(4) 0.1128(3) 0.2133(3) 0.0488(9) Uani 1 1 d . . .
H21A H 0.457 0.1865 0.1949 0.073 Uiso 1 1 calc R . .
H21B H 0.3473 0.0712 0.2223 0.073 Uiso 1 1 calc R . .
H21C H 0.4574 0.063 0.1514 0.073 Uiso 1 1 calc R . .
C22 C 0.6240(5) -0.0005(3) 0.3768(4) 0.0614(12) Uani 1 1 d . . .
H22A H 0.6343 -0.0463 0.3155 0.092 Uiso 1 1 calc R . .
H22B H 0.5124 -0.0436 0.3784 0.092 Uiso 1 1 calc R . .
H22C H 0.7156 0.0119 0.4504 0.092 Uiso 1 1 calc R . .
C23 C 0.6167(4) 0.2265(3) 0.4686(3) 0.0482(9) Uani 1 1 d . . .
H23A H 0.6944 0.2258 0.5424 0.072 Uiso 1 1 calc R . .
H23B H 0.4981 0.1876 0.4602 0.072 Uiso 1 1 calc R . .
H23C H 0.6439 0.3082 0.4653 0.072 Uiso 1 1 calc R . .
C24 C 1.0263(5) 0.0743(3) 0.3711(3) 0.0500(9) Uani 1 1 d . . .
H24A H 1.0701 0.1118 0.4529 0.075 Uiso 1 1 calc R . .
H24B H 1.1199 0.0701 0.3535 0.075 Uiso 1 1 calc R . .
H24C H 0.9364 -0.0055 0.3519 0.075 Uiso 1 1 calc R . .
C25 C 0.7855(5) 0.0584(3) 0.1391(3) 0.0509(9) Uani 1 1 d . . .
H25A H 0.6991 -0.0103 0.1462 0.076 Uiso 1 1 calc R . .
H25B H 0.8512 0.0326 0.1048 0.076 Uiso 1 1 calc R . .
H25C H 0.7287 0.0982 0.0903 0.076 Uiso 1 1 calc R . .
C26 C 1.1133(4) 0.2778(3) 0.2647(3) 0.0349(7) Uani 1 1 d . . .
H26A H 1.0664 0.3176 0.2105 0.052 Uiso 1 1 calc R . .
H26B H 1.172 0.2399 0.2347 0.052 Uiso 1 1 calc R . .
H26C H 1.1949 0.3357 0.3383 0.052 Uiso 1 1 calc R . .





#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 1.910(2) . ?
Zn1 O1 1.9881(18) 2_766 ?
Zn1 O1 2.0027(17) . ?
Zn1 Se1 2.6868(4) . ?
Zn1 Zn1 2.9652(6) 2_766 ?
Se1 C1 1.929(3) . ?
Se1 C11 1.972(3) . ?
O1 C12 1.431(3) . ?
O1 Zn1 1.9881(17) 2_766 ?
N1 Si2 1.720(3) . ?
N1 Si1 1.724(2) . ?
Si1 C23 1.869(4) . ?
Si1 C21 1.879(3) . ?
Si1 C22 1.886(3) . ?
Si2 C26 1.874(3) . ?
Si2 C24 1.884(3) . ?
Si2 C25 1.885(3) . ?
C1 C2 1.395(4) . ?
C1 C6 1.408(4) . ?
C2 C3 1.387(4) . ?
C2 H2 0.95 . ?
C3 C4 1.382(4) . ?
C3 H3 0.95 . ?
C4 C5 1.379(4) . ?
C4 H4 0.95 . ?
C5 C6 1.391(4) . ?
C5 H5 0.95 . ?
C6 C7 1.505(4) . ?
C7 N8 1.409(4) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
N8 C9 1.452(4) . ?
N8 C10 1.457(4) . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 C12 1.532(4) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 C14 1.520(4) . ?
C12 C13 1.525(4) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?


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
N1 Zn1 O1 128.79(8) . 2_766 ?
N1 Zn1 O1 132.01(8) . . ?
O1 Zn1 O1 84.02(7) 2_766 . ?
N1 Zn1 Se1 118.95(7) . . ?
O1 Zn1 Se1 97.19(5) 2_766 . ?
O1 Zn1 Se1 83.01(5) . . ?
N1 Zn1 Zn1 150.70(7) . 2_766 ?
O1 Zn1 Zn1 42.20(5) 2_766 2_766 ?
O1 Zn1 Zn1 41.82(5) . 2_766 ?
Se1 Zn1 Zn1 90.102(15) . 2_766 ?
C1 Se1 C11 101.64(11) . . ?
C1 Se1 Zn1 111.41(8) . . ?
C11 Se1 Zn1 88.96(8) . . ?
C12 O1 Zn1 125.42(16) . 2_766 ?
C12 O1 Zn1 116.77(16) . . ?
Zn1 O1 Zn1 95.98(7) 2_766 . ?
Si2 N1 Si1 122.60(13) . . ?
Si2 N1 Zn1 119.41(12) . . ?
Si1 N1 Zn1 117.98(13) . . ?
N1 Si1 C23 111.06(13) . . ?
N1 Si1 C21 112.54(14) . . ?
C23 Si1 C21 107.90(17) . . ?
N1 Si1 C22 112.37(15) . . ?
C23 Si1 C22 106.79(19) . . ?
C21 Si1 C22 105.83(18) . . ?
N1 Si2 C26 110.96(12) . . ?
N1 Si2 C24 114.08(16) . . ?
C26 Si2 C24 107.70(16) . . ?
N1 Si2 C25 112.75(15) . . ?
C26 Si2 C25 105.83(17) . . ?
C24 Si2 C25 104.98(16) . . ?
C2 C1 C6 120.3(3) . . ?
C2 C1 Se1 118.8(2) . . ?
C6 C1 Se1 120.62(19) . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 120 . . ?
C3 C4 H4 120 . . ?
C4 C5 C6 122.0(3) . . ?
C4 C5 H5 119 . . ?
C6 C5 H5 119 . . ?
C5 C6 C1 117.6(2) . . ?
C5 C6 C7 119.7(3) . . ?
C1 C6 C7 122.6(3) . . ?
N8 C7 C6 114.7(2) . . ?
N8 C7 H7A 108.6 . . ?
C6 C7 H7A 108.6 . . ?
N8 C7 H7B 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C7 N8 C9 113.6(3) . . ?
C7 N8 C10 109.4(3) . . ?
C9 N8 C10 110.5(3) . . ?
N8 C9 H9A 109.5 . . ?
N8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N8 C10 H10A 109.5 . . ?
N8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 Se1 113.79(17) . . ?
C12 C11 H11A 108.8 . . ?
Se1 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
Se1 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
O1 C12 C14 108.9(2) . . ?
O1 C12 C13 109.7(2) . . ?
C14 C12 C13 109.6(2) . . ?
O1 C12 C11 109.2(2) . . ?
C14 C12 C11 111.5(2) . . ?
C13 C12 C11 107.9(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Zn1 Se1 C1 26.91(11) . . . . ?
O1 Zn1 Se1 C1 169.22(9) 2_766 . . . ?
O1 Zn1 Se1 C1 -107.74(9) . . . . ?
Zn1 Zn1 Se1 C1 -149.06(8) 2_766 . . . ?
N1 Zn1 Se1 C11 129.01(12) . . . . ?
O1 Zn1 Se1 C11 -88.68(10) 2_766 . . . ?
O1 Zn1 Se1 C11 -5.64(10) . . . . ?
Zn1 Zn1 Se1 C11 -46.96(9) 2_766 . . . ?
N1 Zn1 O1 C12 -86.24(19) . . . . ?
O1 Zn1 O1 C12 134.86(19) 2_766 . . . ?
Se1 Zn1 O1 C12 36.84(16) . . . . ?
Zn1 Zn1 O1 C12 134.87(19) 2_766 . . . ?
N1 Zn1 O1 Zn1 138.89(10) . . . 2_766 ?
O1 Zn1 O1 Zn1 0 2_766 . . 2_766 ?
Se1 Zn1 O1 Zn1 -98.03(6) . . . 2_766 ?
O1 Zn1 N1 Si2 -69.83(18) 2_766 . . . ?
O1 Zn1 N1 Si2 167.21(10) . . . . ?
Se1 Zn1 N1 Si2 59.08(15) . . . . ?
Zn1 Zn1 N1 Si2 -129.18(12) 2_766 . . . ?
O1 Zn1 N1 Si1 111.03(13) 2_766 . . . ?
O1 Zn1 N1 Si1 -11.9(2) . . . . ?
Se1 Zn1 N1 Si1 -120.06(12) . . . . ?
Zn1 Zn1 N1 Si1 51.7(2) 2_766 . . . ?
Si2 N1 Si1 C23 156.08(17) . . . . ?
Zn1 N1 Si1 C23 -24.81(19) . . . . ?
Si2 N1 Si1 C21 -82.8(2) . . . . ?
Zn1 N1 Si1 C21 96.29(18) . . . . ?
Si2 N1 Si1 C22 36.5(2) . . . . ?
Zn1 N1 Si1 C22 -144.36(19) . . . . ?
Si1 N1 Si2 C26 167.64(16) . . . . ?
Zn1 N1 Si2 C26 -11.46(19) . . . . ?
Si1 N1 Si2 C24 -70.5(2) . . . . ?
Zn1 N1 Si2 C24 110.40(17) . . . . ?
Si1 N1 Si2 C25 49.1(2) . . . . ?
Zn1 N1 Si2 C25 -129.97(16) . . . . ?
C11 Se1 C1 C2 -106.6(2) . . . . ?
Zn1 Se1 C1 C2 -13.1(2) . . . . ?
C11 Se1 C1 C6 79.3(2) . . . . ?
Zn1 Se1 C1 C6 172.80(17) . . . . ?
C6 C1 C2 C3 -1.1(4) . . . . ?
Se1 C1 C2 C3 -175.2(2) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C4 C5 C6 C1 -1.7(4) . . . . ?
C4 C5 C6 C7 174.7(2) . . . . ?
C2 C1 C6 C5 2.2(4) . . . . ?
Se1 C1 C6 C5 176.23(19) . . . . ?
C2 C1 C6 C7 -174.1(2) . . . . ?
Se1 C1 C6 C7 -0.1(3) . . . . ?
C5 C6 C7 N8 107.7(3) . . . . ?
C1 C6 C7 N8 -76.1(3) . . . . ?
C6 C7 N8 C9 -67.8(3) . . . . ?
C6 C7 N8 C10 168.2(3) . . . . ?
C1 Se1 C11 C12 90.0(2) . . . . ?
Zn1 Se1 C11 C12 -21.61(19) . . . . ?
Zn1 O1 C12 C14 179.96(17) 2_766 . . . ?
Zn1 O1 C12 C14 59.8(2) . . . . ?
Zn1 O1 C12 C13 -60.1(3) 2_766 . . . ?
Zn1 O1 C12 C13 179.78(19) . . . . ?
Zn1 O1 C12 C11 58.0(3) 2_766 . . . ?
Zn1 O1 C12 C11 -62.2(2) . . . . ?
Se1 C11 C12 O1 52.2(3) . . . . ?
Se1 C11 C12 C14 -68.2(3) . . . . ?
Se1 C11 C12 C13 171.36(19) . . . . ?


#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR ALE284                                               #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# 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_ALE252
_database_code_depnum_ccdc_archive 'CCDC 1518558'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2017-02-13 downloaded from the CCDC.
;

_audit_creation_date             2014-11-19T13:54:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H28 F12 Hg N2 O2 S2'
_chemical_formula_sum            'C26 H28 F12 Hg N2 O2 S2'
_chemical_formula_weight         893.21
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0125(3)
_cell_length_b                   10.4618(3)
_cell_length_c                   15.7074(3)
_cell_angle_alpha                91.4789(9)
_cell_angle_beta                 96.5048(9)
_cell_angle_gamma                109.0432(10)
_cell_volume                     1541.82(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.48
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.11
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             868
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.314
_exptl_absorpt_correction_T_max  0.563


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_number            23655
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             7026
_reflns_number_gt                6551
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
          WinGX publication routines (Farrugia, 2012),
          CRYSCALc (T. Roisnel, local program, 2014)
;

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0428P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7026
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0215
_refine_ls_wR_factor_ref         0.0564
_refine_ls_wR_factor_gt          0.0549
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_restrained_S_all      0.881
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.097

# End of res file

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg01 Hg 0.710271(10) 0.782832(9) 0.292708(5) 0.01843(4) Uani 1 1 d . . .
S1 S 0.74126(7) 1.05003(6) 0.33719(4) 0.01855(13) Uani 1 1 d . . .
S2 S 0.82291(7) 0.56631(6) 0.26851(4) 0.01941(13) Uani 1 1 d . . .
O1 O 0.7555(2) 0.87640(18) 0.17548(12) 0.0230(4) Uani 1 1 d . . .
C2 C 0.8167(3) 1.0132(2) 0.17266(16) 0.0191(5) Uani 1 1 d . . .
C3 C 0.9797(3) 1.0540(3) 0.1976(2) 0.0313(7) Uani 1 1 d . . .
F4 F 1.00885(19) 1.0400(2) 0.28183(12) 0.0449(5) Uani 1 1 d . . .
F5 F 1.0391(2) 0.9786(2) 0.15675(13) 0.0503(5) Uani 1 1 d . . .
F6 F 1.0497(2) 1.1828(2) 0.18367(16) 0.0554(6) Uani 1 1 d . . .
C7 C 0.7845(3) 1.0437(3) 0.07865(18) 0.0254(6) Uani 1 1 d . . .
F8 F 0.8438(2) 0.98485(17) 0.02413(10) 0.0353(4) Uani 1 1 d . . .
F9 F 0.8285(2) 1.17598(16) 0.06596(11) 0.0389(4) Uani 1 1 d . . .
F10 F 0.6439(2) 0.99768(19) 0.05335(11) 0.0358(4) Uani 1 1 d . . .
C11 C 0.7611(3) 1.1048(2) 0.22909(16) 0.0192(5) Uani 1 1 d . . .
H11A H 0.6677 1.1052 0.2008 0.023 Uiso 1 1 calc R . .
H11B H 0.8282 1.1989 0.2327 0.023 Uiso 1 1 calc R . .
N21 N 0.4530(2) 0.7387(2) 0.24763(13) 0.0178(4) Uani 1 1 d . . .
C22 C 0.4239(3) 0.6586(3) 0.16499(17) 0.0268(6) Uani 1 1 d . . .
H22A H 0.4437 0.5739 0.1739 0.04 Uiso 1 1 calc R . .
H22B H 0.4849 0.7107 0.1246 0.04 Uiso 1 1 calc R . .
H22C H 0.3237 0.6381 0.1415 0.04 Uiso 1 1 calc R . .
C23 C 0.3597(3) 0.6631(3) 0.30789(18) 0.0271(6) Uani 1 1 d . . .
H23A H 0.26 0.6434 0.2836 0.041 Uiso 1 1 calc R . .
H23B H 0.3787 0.7176 0.3624 0.041 Uiso 1 1 calc R . .
H23C H 0.3782 0.578 0.3179 0.041 Uiso 1 1 calc R . .
C24 C 0.4279(3) 0.8688(2) 0.22981(15) 0.0188(5) Uani 1 1 d . . .
H24A H 0.3316 0.8478 0.1976 0.023 Uiso 1 1 calc R . .
H24B H 0.4975 0.9188 0.1921 0.023 Uiso 1 1 calc R . .
C25 C 0.4395(3) 0.9609(2) 0.30802(15) 0.0180(5) Uani 1 1 d . . .
C26 C 0.3123(3) 0.9657(3) 0.33495(18) 0.0235(5) Uani 1 1 d . . .
H26 H 0.2243 0.9093 0.3048 0.028 Uiso 1 1 calc R . .
C27 C 0.3107(3) 1.0498(3) 0.40397(18) 0.0258(6) Uani 1 1 d . . .
H27 H 0.2224 1.0492 0.4211 0.031 Uiso 1 1 calc R . .
C28 C 0.4363(3) 1.1341(3) 0.44773(16) 0.0230(6) Uani 1 1 d . . .
H28 H 0.4353 1.1928 0.4947 0.028 Uiso 1 1 calc R . .
C29 C 0.5654(3) 1.1332(3) 0.42302(16) 0.0210(5) Uani 1 1 d . . .
H29 H 0.6526 1.1914 0.4532 0.025 Uiso 1 1 calc R . .
C30 C 0.5668(3) 1.0466(2) 0.35384(15) 0.0173(5) Uani 1 1 d . . .
O51 O 0.69931(19) 0.68826(19) 0.41021(12) 0.0210(4) Uani 1 1 d . . .
C52 C 0.8028(3) 0.6366(2) 0.44127(15) 0.0167(5) Uani 1 1 d . . .
C53 C 0.7513(3) 0.5629(3) 0.52160(17) 0.0233(6) Uani 1 1 d . . .
F54 F 0.7368(2) 0.64567(19) 0.58277(10) 0.0400(5) Uani 1 1 d . . .
F55 F 0.62535(18) 0.46707(19) 0.50089(12) 0.0356(4) Uani 1 1 d . . .
F56 F 0.83908(18) 0.50004(18) 0.55713(10) 0.0328(4) Uani 1 1 d . . .
C57 C 0.9459(3) 0.7509(3) 0.46707(17) 0.0226(5) Uani 1 1 d . . .
F58 F 1.04585(18) 0.70850(17) 0.50843(11) 0.0346(4) Uani 1 1 d . . .
F59 F 0.9351(2) 0.85127(17) 0.51608(12) 0.0399(4) Uani 1 1 d . . .
F60 F 0.99774(18) 0.80495(18) 0.39626(11) 0.0378(4) Uani 1 1 d . . .
C61 C 0.8303(3) 0.5296(3) 0.38082(15) 0.0191(5) Uani 1 1 d . . .
H61A H 0.7587 0.4399 0.3862 0.023 Uiso 1 1 calc R . .
H61B H 0.9254 0.5235 0.4005 0.023 Uiso 1 1 calc R . .
N71 N 0.8161(3) 0.5882(2) 0.08704(14) 0.0229(5) Uani 1 1 d . . .
C72 C 0.7104(3) 0.6211(3) 0.02837(18) 0.0291(6) Uani 1 1 d . . .
H72A H 0.7325 0.7196 0.0303 0.044 Uiso 1 1 calc R . .
H72B H 0.6156 0.5784 0.0455 0.044 Uiso 1 1 calc R . .
H72C H 0.7121 0.5874 -0.0302 0.044 Uiso 1 1 calc R . .
C73 C 0.9586(4) 0.6533(3) 0.0657(2) 0.0432(8) Uani 1 1 d . . .
H73A H 0.9643 0.6227 0.0071 0.065 Uiso 1 1 calc R . .
H73B H 1.0273 0.6293 0.106 0.065 Uiso 1 1 calc R . .
H73C H 0.9805 0.7518 0.0694 0.065 Uiso 1 1 calc R . .
C74 C 0.7824(3) 0.4416(3) 0.09013(16) 0.0218(5) Uani 1 1 d . . .
H74A H 0.8663 0.4216 0.1182 0.026 Uiso 1 1 calc R . .
H74B H 0.7589 0.3986 0.031 0.026 Uiso 1 1 calc R . .
C75 C 0.6580(3) 0.3845(2) 0.13944(16) 0.0197(5) Uani 1 1 d . . .
C76 C 0.5358(3) 0.2800(3) 0.10372(17) 0.0247(6) Uani 1 1 d . . .
H76 H 0.5313 0.243 0.0472 0.03 Uiso 1 1 calc R . .
C77 C 0.4203(3) 0.2289(3) 0.14915(18) 0.0287(6) Uani 1 1 d . . .
H77 H 0.3382 0.1572 0.1241 0.034 Uiso 1 1 calc R . .
C78 C 0.4260(3) 0.2837(3) 0.23122(18) 0.0267(6) Uani 1 1 d . . .
H78 H 0.3471 0.2499 0.2623 0.032 Uiso 1 1 calc R . .
C79 C 0.5459(3) 0.3872(3) 0.26816(17) 0.0218(5) Uani 1 1 d . . .
H79 H 0.5491 0.4246 0.3244 0.026 Uiso 1 1 calc R . .
C80 C 0.6623(3) 0.4367(2) 0.22286(16) 0.0187(5) Uani 1 1 d . . .





#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg01 O51 2.1135(17) . ?
Hg01 O1 2.1322(18) . ?
Hg01 N21 2.479(2) . ?
Hg01 S1 2.7718(6) . ?
Hg01 S2 2.8753(7) . ?
S1 C30 1.784(3) . ?
S1 C11 1.818(2) . ?
S2 C80 1.790(3) . ?
S2 C61 1.814(2) . ?
O1 C2 1.365(3) . ?
C2 C7 1.539(4) . ?
C2 C3 1.546(4) . ?
C2 C11 1.559(3) . ?
C3 F5 1.325(3) . ?
C3 F6 1.338(4) . ?
C3 F4 1.344(3) . ?
C7 F9 1.336(3) . ?
C7 F10 1.338(3) . ?
C7 F8 1.339(3) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
N21 C23 1.466(3) . ?
N21 C22 1.473(3) . ?
N21 C24 1.490(3) . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 C25 1.512(3) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 C30 1.400(4) . ?
C25 C26 1.402(4) . ?
C26 C27 1.384(4) . ?
C26 H26 0.95 . ?
C27 C28 1.371(4) . ?
C27 H27 0.95 . ?
C28 C29 1.394(4) . ?
C28 H28 0.95 . ?
C29 C30 1.401(3) . ?
C29 H29 0.95 . ?
O51 C52 1.366(3) . ?
C52 C57 1.540(4) . ?
C52 C53 1.546(3) . ?
C52 C61 1.561(3) . ?
C53 F54 1.328(3) . ?
C53 F55 1.329(3) . ?
C53 F56 1.342(3) . ?
C57 F59 1.326(3) . ?
C57 F58 1.333(3) . ?
C57 F60 1.341(3) . ?
C61 H61A 0.99 . ?
C61 H61B 0.99 . ?
N71 C73 1.448(4) . ?
N71 C72 1.456(4) . ?
N71 C74 1.462(3) . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
C73 H73A 0.98 . ?
C73 H73B 0.98 . ?
C73 H73C 0.98 . ?
C74 C75 1.506(4) . ?
C74 H74A 0.99 . ?
C74 H74B 0.99 . ?
C75 C76 1.395(4) . ?
C75 C80 1.397(4) . ?
C76 C77 1.391(4) . ?
C76 H76 0.95 . ?
C77 C78 1.384(4) . ?
C77 H77 0.95 . ?
C78 C79 1.383(4) . ?
C78 H78 0.95 . ?
C79 C80 1.395(4) . ?
C79 H79 0.95 . ?


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
O51 Hg01 O1 170.67(7) . . ?
O51 Hg01 N21 99.69(7) . . ?
O1 Hg01 N21 89.22(7) . . ?
O51 Hg01 S1 104.65(5) . . ?
O1 Hg01 S1 78.06(5) . . ?
N21 Hg01 S1 89.17(5) . . ?
O51 Hg01 S2 75.16(5) . . ?
O1 Hg01 S2 98.22(5) . . ?
N21 Hg01 S2 118.41(5) . . ?
S1 Hg01 S2 152.275(19) . . ?
C30 S1 C11 104.83(11) . . ?
C30 S1 Hg01 104.61(8) . . ?
C11 S1 Hg01 94.49(8) . . ?
C80 S2 C61 101.55(12) . . ?
C80 S2 Hg01 99.05(8) . . ?
C61 S2 Hg01 93.92(8) . . ?
C2 O1 Hg01 122.24(15) . . ?
O1 C2 C7 105.6(2) . . ?
O1 C2 C3 109.8(2) . . ?
C7 C2 C3 109.5(2) . . ?
O1 C2 C11 116.9(2) . . ?
C7 C2 C11 106.9(2) . . ?
C3 C2 C11 108.0(2) . . ?
F5 C3 F6 106.5(2) . . ?
F5 C3 F4 106.3(2) . . ?
F6 C3 F4 106.9(3) . . ?
F5 C3 C2 113.8(3) . . ?
F6 C3 C2 113.2(2) . . ?
F4 C3 C2 109.7(2) . . ?
F9 C7 F10 106.3(2) . . ?
F9 C7 F8 106.7(2) . . ?
F10 C7 F8 106.7(2) . . ?
F9 C7 C2 113.3(2) . . ?
F10 C7 C2 110.4(2) . . ?
F8 C7 C2 112.9(2) . . ?
C2 C11 S1 113.33(16) . . ?
C2 C11 H11A 108.9 . . ?
S1 C11 H11A 108.9 . . ?
C2 C11 H11B 108.9 . . ?
S1 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C23 N21 C22 110.0(2) . . ?
C23 N21 C24 111.4(2) . . ?
C22 N21 C24 107.21(19) . . ?
C23 N21 Hg01 114.26(16) . . ?
C22 N21 Hg01 103.86(16) . . ?
C24 N21 Hg01 109.63(15) . . ?
N21 C22 H22A 109.5 . . ?
N21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N21 C23 H23A 109.5 . . ?
N21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N21 C24 C25 115.46(19) . . ?
N21 C24 H24A 108.4 . . ?
C25 C24 H24A 108.4 . . ?
N21 C24 H24B 108.4 . . ?
C25 C24 H24B 108.4 . . ?
H24A C24 H24B 107.5 . . ?
C30 C25 C26 117.0(2) . . ?
C30 C25 C24 125.5(2) . . ?
C26 C25 C24 117.5(2) . . ?
C27 C26 C25 122.3(3) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 120 . . ?
C26 C27 H27 120 . . ?
C27 C28 C29 119.7(2) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 120.8(2) . . ?
C25 C30 S1 125.38(19) . . ?
C29 C30 S1 113.7(2) . . ?
C52 O51 Hg01 120.46(14) . . ?
O51 C52 C57 110.8(2) . . ?
O51 C52 C53 105.8(2) . . ?
C57 C52 C53 109.6(2) . . ?
O51 C52 C61 116.5(2) . . ?
C57 C52 C61 107.7(2) . . ?
C53 C52 C61 106.2(2) . . ?
F54 C53 F55 107.3(2) . . ?
F54 C53 F56 107.1(2) . . ?
F55 C53 F56 106.0(2) . . ?
F54 C53 C52 112.8(2) . . ?
F55 C53 C52 110.3(2) . . ?
F56 C53 C52 112.9(2) . . ?
F59 C57 F58 107.1(2) . . ?
F59 C57 F60 106.9(2) . . ?
F58 C57 F60 106.2(2) . . ?
F59 C57 C52 113.3(2) . . ?
F58 C57 C52 113.5(2) . . ?
F60 C57 C52 109.4(2) . . ?
C52 C61 S2 114.38(16) . . ?
C52 C61 H61A 108.7 . . ?
S2 C61 H61A 108.7 . . ?
C52 C61 H61B 108.7 . . ?
S2 C61 H61B 108.7 . . ?
H61A C61 H61B 107.6 . . ?
C73 N71 C72 111.2(2) . . ?
C73 N71 C74 111.8(2) . . ?
C72 N71 C74 111.3(2) . . ?
N71 C72 H72A 109.5 . . ?
N71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N71 C73 H73A 109.5 . . ?
N71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
N71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N71 C74 C75 110.0(2) . . ?
N71 C74 H74A 109.7 . . ?
C75 C74 H74A 109.7 . . ?
N71 C74 H74B 109.7 . . ?
C75 C74 H74B 109.7 . . ?
H74A C74 H74B 108.2 . . ?
C76 C75 C80 118.2(2) . . ?
C76 C75 C74 121.6(2) . . ?
C80 C75 C74 120.1(2) . . ?
C77 C76 C75 121.4(3) . . ?
C77 C76 H76 119.3 . . ?
C75 C76 H76 119.3 . . ?
C78 C77 C76 119.4(3) . . ?
C78 C77 H77 120.3 . . ?
C76 C77 H77 120.3 . . ?
C79 C78 C77 120.4(3) . . ?
C79 C78 H78 119.8 . . ?
C77 C78 H78 119.8 . . ?
C78 C79 C80 120.0(3) . . ?
C78 C79 H79 120 . . ?
C80 C79 H79 120 . . ?
C79 C80 C75 120.6(2) . . ?
C79 C80 S2 122.1(2) . . ?
C75 C80 S2 117.3(2) . . ?


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O51 Hg01 S1 C30 -77.53(10) . . . . ?
O1 Hg01 S1 C30 111.65(10) . . . . ?
N21 Hg01 S1 C30 22.27(9) . . . . ?
S2 Hg01 S1 C30 -163.41(8) . . . . ?
O51 Hg01 S1 C11 175.86(10) . . . . ?
O1 Hg01 S1 C11 5.04(10) . . . . ?
N21 Hg01 S1 C11 -84.34(10) . . . . ?
S2 Hg01 S1 C11 89.98(9) . . . . ?
O51 Hg01 S2 C80 92.40(10) . . . . ?
O1 Hg01 S2 C80 -94.31(10) . . . . ?
N21 Hg01 S2 C80 -0.72(10) . . . . ?
S1 Hg01 S2 C80 -174.26(8) . . . . ?
O51 Hg01 S2 C61 -9.96(10) . . . . ?
O1 Hg01 S2 C61 163.32(11) . . . . ?
N21 Hg01 S2 C61 -103.09(10) . . . . ?
S1 Hg01 S2 C61 83.37(10) . . . . ?
N21 Hg01 O1 C2 107.84(19) . . . . ?
S1 Hg01 O1 C2 18.53(18) . . . . ?
S2 Hg01 O1 C2 -133.55(18) . . . . ?
Hg01 O1 C2 C7 -161.11(16) . . . . ?
Hg01 O1 C2 C3 80.9(2) . . . . ?
Hg01 O1 C2 C11 -42.4(3) . . . . ?
O1 C2 C3 F5 48.5(3) . . . . ?
C7 C2 C3 F5 -67.0(3) . . . . ?
C11 C2 C3 F5 177.0(2) . . . . ?
O1 C2 C3 F6 170.3(2) . . . . ?
C7 C2 C3 F6 54.7(3) . . . . ?
C11 C2 C3 F6 -61.3(3) . . . . ?
O1 C2 C3 F4 -70.4(3) . . . . ?
C7 C2 C3 F4 174.0(2) . . . . ?
C11 C2 C3 F4 58.0(3) . . . . ?
O1 C2 C7 F9 175.3(2) . . . . ?
C3 C2 C7 F9 -66.5(3) . . . . ?
C11 C2 C7 F9 50.1(3) . . . . ?
O1 C2 C7 F10 56.2(3) . . . . ?
C3 C2 C7 F10 174.3(2) . . . . ?
C11 C2 C7 F10 -69.0(3) . . . . ?
O1 C2 C7 F8 -63.2(3) . . . . ?
C3 C2 C7 F8 54.9(3) . . . . ?
C11 C2 C7 F8 171.6(2) . . . . ?
O1 C2 C11 S1 45.0(3) . . . . ?
C7 C2 C11 S1 162.98(18) . . . . ?
C3 C2 C11 S1 -79.3(2) . . . . ?
C30 S1 C11 C2 -130.81(19) . . . . ?
Hg01 S1 C11 C2 -24.40(18) . . . . ?
O51 Hg01 N21 C23 -0.04(17) . . . . ?
O1 Hg01 N21 C23 177.17(17) . . . . ?
S1 Hg01 N21 C23 -104.76(16) . . . . ?
S2 Hg01 N21 C23 78.24(17) . . . . ?
O51 Hg01 N21 C22 -119.83(15) . . . . ?
O1 Hg01 N21 C22 57.38(15) . . . . ?
S1 Hg01 N21 C22 135.45(15) . . . . ?
S2 Hg01 N21 C22 -41.55(16) . . . . ?
O51 Hg01 N21 C24 125.87(15) . . . . ?
O1 Hg01 N21 C24 -56.92(15) . . . . ?
S1 Hg01 N21 C24 21.15(14) . . . . ?
S2 Hg01 N21 C24 -155.85(13) . . . . ?
C23 N21 C24 C25 54.4(3) . . . . ?
C22 N21 C24 C25 174.8(2) . . . . ?
Hg01 N21 C24 C25 -73.1(2) . . . . ?
N21 C24 C25 C30 79.8(3) . . . . ?
N21 C24 C25 C26 -103.2(3) . . . . ?
C30 C25 C26 C27 -0.5(4) . . . . ?
C24 C25 C26 C27 -177.8(2) . . . . ?
C25 C26 C27 C28 1.1(4) . . . . ?
C26 C27 C28 C29 -0.8(4) . . . . ?
C27 C28 C29 C30 0.0(4) . . . . ?
C26 C25 C30 C29 -0.4(3) . . . . ?
C24 C25 C30 C29 176.7(2) . . . . ?
C26 C25 C30 S1 175.12(18) . . . . ?
C24 C25 C30 S1 -7.8(3) . . . . ?
C28 C29 C30 C25 0.6(4) . . . . ?
C28 C29 C30 S1 -175.34(19) . . . . ?
C11 S1 C30 C25 64.3(2) . . . . ?
Hg01 S1 C30 C25 -34.5(2) . . . . ?
C11 S1 C30 C29 -119.98(19) . . . . ?
Hg01 S1 C30 C29 141.23(16) . . . . ?
N21 Hg01 O51 C52 152.46(18) . . . . ?
S1 Hg01 O51 C52 -115.86(17) . . . . ?
S2 Hg01 O51 C52 35.46(17) . . . . ?
Hg01 O51 C52 C57 67.2(2) . . . . ?
Hg01 O51 C52 C53 -174.02(16) . . . . ?
Hg01 O51 C52 C61 -56.3(3) . . . . ?
O51 C52 C53 F54 -61.7(3) . . . . ?
C57 C52 C53 F54 57.8(3) . . . . ?
C61 C52 C53 F54 173.8(2) . . . . ?
O51 C52 C53 F55 58.2(3) . . . . ?
C57 C52 C53 F55 177.8(2) . . . . ?
C61 C52 C53 F55 -66.2(3) . . . . ?
O51 C52 C53 F56 176.7(2) . . . . ?
C57 C52 C53 F56 -63.8(3) . . . . ?
C61 C52 C53 F56 52.2(3) . . . . ?
O51 C52 C57 F59 49.0(3) . . . . ?
C53 C52 C57 F59 -67.4(3) . . . . ?
C61 C52 C57 F59 177.5(2) . . . . ?
O51 C52 C57 F58 171.5(2) . . . . ?
C53 C52 C57 F58 55.0(3) . . . . ?
C61 C52 C57 F58 -60.1(3) . . . . ?
O51 C52 C57 F60 -70.2(3) . . . . ?
C53 C52 C57 F60 173.4(2) . . . . ?
C61 C52 C57 F60 58.3(3) . . . . ?
O51 C52 C61 S2 39.3(3) . . . . ?
C57 C52 C61 S2 -85.8(2) . . . . ?
C53 C52 C61 S2 156.86(18) . . . . ?
C80 S2 C61 C52 -110.04(19) . . . . ?
Hg01 S2 C61 C52 -9.97(19) . . . . ?
C73 N71 C74 C75 161.5(3) . . . . ?
C72 N71 C74 C75 -73.4(3) . . . . ?
N71 C74 C75 C76 124.6(2) . . . . ?
N71 C74 C75 C80 -54.9(3) . . . . ?
C80 C75 C76 C77 0.4(4) . . . . ?
C74 C75 C76 C77 -179.1(2) . . . . ?
C75 C76 C77 C78 0.6(4) . . . . ?
C76 C77 C78 C79 -0.7(4) . . . . ?
C77 C78 C79 C80 -0.3(4) . . . . ?
C78 C79 C80 C75 1.3(4) . . . . ?
C78 C79 C80 S2 -177.8(2) . . . . ?
C76 C75 C80 C79 -1.4(4) . . . . ?
C74 C75 C80 C79 178.1(2) . . . . ?
C76 C75 C80 S2 177.75(18) . . . . ?
C74 C75 C80 S2 -2.7(3) . . . . ?
C61 S2 C80 C79 32.9(2) . . . . ?
Hg01 S2 C80 C79 -63.0(2) . . . . ?
C61 S2 C80 C75 -146.22(19) . . . . ?
Hg01 S2 C80 C75 117.86(18) . . . . ?


#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR ALE252
#
#----------------------------------------------------------------------------#
####################################################################### 
# 
# 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_ALE235
_database_code_depnum_ccdc_archive 'CCDC 1518553'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2017-02-13 downloaded from the CCDC.
;

_audit_creation_date             2014-11-07T14:30:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H76 Cd2 N4 O2 Se2 Si4 '
_chemical_formula_sum            'C38 H76 Cd2 N4 O2 Se2 Si4 '
_chemical_formula_weight         1116.13
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2472(9)
_cell_length_b                   12.5669(10)
_cell_length_c                   13.1946(14)
_cell_angle_alpha                71.041(4)
_cell_angle_beta                 70.219(4)
_cell_angle_gamma                69.424(4)
_cell_volume                     1313.4(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4765
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      25.19
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             568
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_T_max  0.793


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.069
_diffrn_reflns_number            16970
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.29
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_reflns_number_total             5927
_reflns_number_gt                4770
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
           WinGX publication routines (Farrugia, 2012),
           CRYSCALc (T. Roisnel, local program)
;

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0209P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5927
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.037
_refine_ls_wR_factor_ref         0.0863
_refine_ls_wR_factor_gt          0.0796
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.099

# End of res file
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.05268(2) 0.385825(18) 0.100992(19) 0.02697(8) Uani 1 1 d . . .
Se1 Se -0.03386(4) 0.53860(3) 0.23970(3) 0.02934(9) Uani 1 1 d . . .
Si1 Si 0.28693(11) 0.14910(8) 0.21958(8) 0.0386(2) Uani 1 1 d . . .
Si2 Si 0.00354(13) 0.12795(9) 0.16388(10) 0.0486(3) Uani 1 1 d . . .
O1 O -0.1655(2) 0.50902(18) 0.05394(18) 0.0297(5) Uani 1 1 d . . .
N1 N 0.1239(3) 0.2039(2) 0.1656(2) 0.0346(6) Uani 1 1 d . . .
N2 N -0.3214(3) 0.7213(2) 0.4059(2) 0.0348(7) Uani 1 1 d . . .
C1 C -0.2887(3) 0.5560(3) 0.1399(3) 0.0362(8) Uani 1 1 d . . .
C2 C -0.3493(4) 0.4582(3) 0.2290(3) 0.0457(9) Uani 1 1 d . . .
H2A H -0.3962 0.4216 0.1975 0.069 Uiso 1 1 calc R . .
H2B H -0.4304 0.4903 0.2898 0.069 Uiso 1 1 calc R . .
H2C H -0.2602 0.3997 0.257 0.069 Uiso 1 1 calc R . .
C3 C -0.4262(4) 0.6447(4) 0.0902(3) 0.0551(11) Uani 1 1 d . . .
H3A H -0.3856 0.7059 0.0306 0.083 Uiso 1 1 calc R . .
H3B H -0.5102 0.68 0.148 0.083 Uiso 1 1 calc R . .
H3C H -0.4701 0.6044 0.0602 0.083 Uiso 1 1 calc R . .
C4 C -0.2284(4) 0.6238(3) 0.1873(3) 0.0375(8) Uani 1 1 d . . .
H4A H -0.3146 0.6509 0.2499 0.045 Uiso 1 1 calc R . .
H4B H -0.2082 0.6942 0.1295 0.045 Uiso 1 1 calc R . .
C5 C -0.1141(3) 0.4573(3) 0.3903(3) 0.0251(7) Uani 1 1 d . . .
C6 C -0.0931(3) 0.3372(3) 0.4129(3) 0.0285(7) Uani 1 1 d . . .
H6 H -0.0469 0.2983 0.3539 0.034 Uiso 1 1 calc R . .
C7 C -0.1386(4) 0.2740(3) 0.5202(3) 0.0340(8) Uani 1 1 d . . .
H7 H -0.1223 0.192 0.5352 0.041 Uiso 1 1 calc R . .
C8 C -0.2083(3) 0.3317(3) 0.6057(3) 0.0381(8) Uani 1 1 d . . .
H8 H -0.2421 0.2894 0.6795 0.046 Uiso 1 1 calc R . .
C9 C -0.2287(3) 0.4502(3) 0.5838(3) 0.0344(8) Uani 1 1 d . . .
H9 H -0.2763 0.4885 0.6432 0.041 Uiso 1 1 calc R . .
C10 C -0.1812(3) 0.5154(3) 0.4767(3) 0.0266(7) Uani 1 1 d . . .
C11 C -0.1948(4) 0.6431(3) 0.4575(3) 0.0340(8) Uani 1 1 d . . .
H11A H -0.2134 0.6606 0.5295 0.041 Uiso 1 1 calc R . .
H11B H -0.092 0.6585 0.4101 0.041 Uiso 1 1 calc R . .
C12 C -0.3040(5) 0.8405(3) 0.3689(4) 0.0565(11) Uani 1 1 d . . .
H12A H -0.3183 0.8692 0.4333 0.085 Uiso 1 1 calc R . .
H12B H -0.3847 0.8916 0.3287 0.085 Uiso 1 1 calc R . .
H12C H -0.1972 0.8403 0.3198 0.085 Uiso 1 1 calc R . .
C13 C -0.4780(4) 0.7201(3) 0.4798(4) 0.0520(11) Uani 1 1 d . . .
H13A H -0.4907 0.6409 0.5011 0.078 Uiso 1 1 calc R . .
H13B H -0.5602 0.7743 0.4421 0.078 Uiso 1 1 calc R . .
H13C H -0.4891 0.7442 0.5463 0.078 Uiso 1 1 calc R . .
C14 C 0.3523(4) 0.2701(3) 0.2281(3) 0.0450(9) Uani 1 1 d . . .
H14A H 0.3748 0.322 0.1544 0.067 Uiso 1 1 calc R . .
H14B H 0.4489 0.2371 0.2554 0.067 Uiso 1 1 calc R . .
H14C H 0.2673 0.3146 0.2791 0.067 Uiso 1 1 calc R . .
C15 C 0.2442(5) 0.0556(3) 0.3640(3) 0.0621(12) Uani 1 1 d . . .
H15A H 0.1537 0.1008 0.4116 0.093 Uiso 1 1 calc R . .
H15B H 0.3385 0.0301 0.3931 0.093 Uiso 1 1 calc R . .
H15C H 0.2182 -0.013 0.3626 0.093 Uiso 1 1 calc R . .
C16 C 0.4648(5) 0.0570(4) 0.1354(4) 0.0622(12) Uani 1 1 d . . .
H16A H 0.4442 -0.017 0.1432 0.093 Uiso 1 1 calc R . .
H16B H 0.5591 0.041 0.162 0.093 Uiso 1 1 calc R . .
H16C H 0.4839 0.0989 0.0573 0.093 Uiso 1 1 calc R . .
C17 C 0.1191(6) -0.0240(4) 0.1451(5) 0.0839(17) Uani 1 1 d . . .
H17A H 0.191 -0.0194 0.0706 0.126 Uiso 1 1 calc R . .
H17B H 0.0447 -0.0681 0.1547 0.126 Uiso 1 1 calc R . .
H17C H 0.1817 -0.0635 0.2003 0.126 Uiso 1 1 calc R . .
C18 C -0.0979(5) 0.2068(4) 0.0491(4) 0.0724(14) Uani 1 1 d . . .
H18A H -0.1477 0.2889 0.0527 0.109 Uiso 1 1 calc R . .
H18B H -0.1801 0.1704 0.0566 0.109 Uiso 1 1 calc R . .
H18C H -0.0192 0.2026 -0.0222 0.109 Uiso 1 1 calc R . .
C19 C -0.1584(5) 0.1105(3) 0.2962(4) 0.0602(12) Uani 1 1 d . . .
H19A H -0.1102 0.0616 0.3575 0.09 Uiso 1 1 calc R . .
H19B H -0.2299 0.0733 0.2885 0.09 Uiso 1 1 calc R . .
H19C H -0.2194 0.1875 0.3113 0.09 Uiso 1 1 calc R . .





#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.108(3) . ?
Cd1 O1 2.187(2) 2_565 ?
Cd1 O1 2.209(2) . ?
Cd1 Se1 2.8086(4) . ?
Cd1 Cd1 3.3332(5) 2_565 ?
Se1 C5 1.939(3) . ?
Se1 C4 1.966(3) . ?
Si1 N1 1.712(3) . ?
Si1 C14 1.869(4) . ?
Si1 C15 1.879(4) . ?
Si1 C16 1.881(4) . ?
Si2 N1 1.711(3) . ?
Si2 C18 1.868(5) . ?
Si2 C17 1.882(4) . ?
Si2 C19 1.884(4) . ?
O1 C1 1.422(4) . ?
O1 Cd1 2.187(2) 2_565 ?
N2 C11 1.448(4) . ?
N2 C13 1.449(4) . ?
N2 C12 1.465(4) . ?
C1 C2 1.518(4) . ?
C1 C4 1.531(5) . ?
C1 C3 1.544(4) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C5 C6 1.394(4) . ?
C5 C10 1.401(4) . ?
C6 C7 1.383(4) . ?
C6 H6 0.95 . ?
C7 C8 1.387(5) . ?
C7 H7 0.95 . ?
C8 C9 1.378(5) . ?
C8 H8 0.95 . ?
C9 C10 1.393(5) . ?
C9 H9 0.95 . ?
C10 C11 1.507(4) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?


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
N1 Cd1 O1 128.64(9) . 2_565 ?
N1 Cd1 O1 134.25(9) . . ?
O1 Cd1 O1 81.40(8) 2_565 . ?
N1 Cd1 Se1 119.55(8) . . ?
O1 Cd1 Se1 99.34(6) 2_565 . ?
O1 Cd1 Se1 79.73(6) . . ?
N1 Cd1 Cd1 150.72(8) . 2_565 ?
O1 Cd1 Cd1 40.95(5) 2_565 2_565 ?
O1 Cd1 Cd1 40.45(5) . 2_565 ?
Se1 Cd1 Cd1 89.332(14) . 2_565 ?
C5 Se1 C4 103.37(13) . . ?
C5 Se1 Cd1 108.06(9) . . ?
C4 Se1 Cd1 89.94(10) . . ?
N1 Si1 C14 110.74(14) . . ?
N1 Si1 C15 112.34(18) . . ?
C14 Si1 C15 106.5(2) . . ?
N1 Si1 C16 113.51(18) . . ?
C14 Si1 C16 106.8(2) . . ?
C15 Si1 C16 106.55(18) . . ?
N1 Si2 C18 110.12(16) . . ?
N1 Si2 C17 111.92(18) . . ?
C18 Si2 C17 108.7(2) . . ?
N1 Si2 C19 112.60(16) . . ?
C18 Si2 C19 106.9(2) . . ?
C17 Si2 C19 106.4(2) . . ?
C1 O1 Cd1 124.39(19) . 2_565 ?
C1 O1 Cd1 116.19(18) . . ?
Cd1 O1 Cd1 98.60(8) 2_565 . ?
Si2 N1 Si1 127.13(16) . . ?
Si2 N1 Cd1 115.08(15) . . ?
Si1 N1 Cd1 117.71(14) . . ?
C11 N2 C13 111.9(3) . . ?
C11 N2 C12 110.0(3) . . ?
C13 N2 C12 110.0(3) . . ?
O1 C1 C2 109.6(3) . . ?
O1 C1 C4 110.4(2) . . ?
C2 C1 C4 111.6(3) . . ?
O1 C1 C3 108.6(3) . . ?
C2 C1 C3 109.8(3) . . ?
C4 C1 C3 106.8(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 Se1 116.3(2) . . ?
C1 C4 H4A 108.2 . . ?
Se1 C4 H4A 108.2 . . ?
C1 C4 H4B 108.2 . . ?
Se1 C4 H4B 108.2 . . ?
H4A C4 H4B 107.4 . . ?
C6 C5 C10 120.1(3) . . ?
C6 C5 Se1 118.7(2) . . ?
C10 C5 Se1 121.1(2) . . ?
C7 C6 C5 120.8(3) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 119.3(3) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 120 . . ?
C7 C8 H8 120 . . ?
C8 C9 C10 121.7(3) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C9 C10 C5 118.0(3) . . ?
C9 C10 C11 119.9(3) . . ?
C5 C10 C11 122.0(3) . . ?
N2 C11 C10 114.0(2) . . ?
N2 C11 H11A 108.7 . . ?
C10 C11 H11A 108.7 . . ?
N2 C11 H11B 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cd1 Se1 C5 -27.57(12) . . . . ?
O1 Cd1 Se1 C5 -172.73(10) 2_565 . . . ?
O1 Cd1 Se1 C5 107.87(10) . . . . ?
Cd1 Cd1 Se1 C5 147.40(9) 2_565 . . . ?
N1 Cd1 Se1 C4 -131.63(13) . . . . ?
O1 Cd1 Se1 C4 83.21(12) 2_565 . . . ?
O1 Cd1 Se1 C4 3.81(11) . . . . ?
Cd1 Cd1 Se1 C4 43.34(10) 2_565 . . . ?
N1 Cd1 O1 C1 87.4(2) . . . . ?
O1 Cd1 O1 C1 -135.3(2) 2_565 . . . ?
Se1 Cd1 O1 C1 -34.12(19) . . . . ?
Cd1 Cd1 O1 C1 -135.3(2) 2_565 . . . ?
N1 Cd1 O1 Cd1 -137.25(11) . . . 2_565 ?
O1 Cd1 O1 Cd1 0 2_565 . . 2_565 ?
Se1 Cd1 O1 Cd1 101.20(7) . . . 2_565 ?
C18 Si2 N1 Si1 -156.1(2) . . . . ?
C17 Si2 N1 Si1 -35.1(3) . . . . ?
C19 Si2 N1 Si1 84.7(3) . . . . ?
C18 Si2 N1 Cd1 27.3(2) . . . . ?
C17 Si2 N1 Cd1 148.4(2) . . . . ?
C19 Si2 N1 Cd1 -91.9(2) . . . . ?
C14 Si1 N1 Si2 -168.1(2) . . . . ?
C15 Si1 N1 Si2 -49.1(3) . . . . ?
C16 Si1 N1 Si2 71.8(3) . . . . ?
C14 Si1 N1 Cd1 8.4(2) . . . . ?
C15 Si1 N1 Cd1 127.34(18) . . . . ?
C16 Si1 N1 Cd1 -111.7(2) . . . . ?
O1 Cd1 N1 Si2 -109.10(15) 2_565 . . . ?
O1 Cd1 N1 Si2 11.7(2) . . . . ?
Se1 Cd1 N1 Si2 117.11(13) . . . . ?
Cd1 Cd1 N1 Si2 -52.6(2) 2_565 . . . ?
O1 Cd1 N1 Si1 74.02(19) 2_565 . . . ?
O1 Cd1 N1 Si1 -165.22(11) . . . . ?
Se1 Cd1 N1 Si1 -59.78(17) . . . . ?
Cd1 Cd1 N1 Si1 130.55(13) 2_565 . . . ?
Cd1 O1 C1 C2 174.22(19) 2_565 . . . ?
Cd1 O1 C1 C2 -63.2(3) . . . . ?
Cd1 O1 C1 C4 -62.5(3) 2_565 . . . ?
Cd1 O1 C1 C4 60.1(3) . . . . ?
Cd1 O1 C1 C3 54.3(3) 2_565 . . . ?
Cd1 O1 C1 C3 176.9(2) . . . . ?
O1 C1 C4 Se1 -54.4(3) . . . . ?
C2 C1 C4 Se1 67.7(3) . . . . ?
C3 C1 C4 Se1 -172.3(2) . . . . ?
C5 Se1 C4 C1 -85.3(3) . . . . ?
Cd1 Se1 C4 C1 23.2(2) . . . . ?
C4 Se1 C5 C6 105.5(2) . . . . ?
Cd1 Se1 C5 C6 11.1(2) . . . . ?
C4 Se1 C5 C10 -79.3(2) . . . . ?
Cd1 Se1 C5 C10 -173.7(2) . . . . ?
C10 C5 C6 C7 0.4(4) . . . . ?
Se1 C5 C6 C7 175.6(2) . . . . ?
C5 C6 C7 C8 1.1(4) . . . . ?
C6 C7 C8 C9 -1.4(4) . . . . ?
C7 C8 C9 C10 0.2(5) . . . . ?
C8 C9 C10 C5 1.3(4) . . . . ?
C8 C9 C10 C11 -175.6(3) . . . . ?
C6 C5 C10 C9 -1.5(4) . . . . ?
Se1 C5 C10 C9 -176.6(2) . . . . ?
C6 C5 C10 C11 175.3(2) . . . . ?
Se1 C5 C10 C11 0.2(4) . . . . ?
C13 N2 C11 C10 69.6(4) . . . . ?
C12 N2 C11 C10 -167.8(3) . . . . ?
C9 C10 C11 N2 -107.7(3) . . . . ?
C5 C10 C11 N2 75.6(4) . . . . ?


#----------------------------------------------------------------------------#
# END OF CIF FILE FOR ALE235                                                 #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# 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_ALE279
_database_code_depnum_ccdc_archive 'CCDC 1518555'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2017-02-13 downloaded from the CCDC.
;

_audit_creation_date             2015-05-19T17:47:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C19 H32 Cd F6 N2 O Se Si2'
_chemical_formula_sum            'C19 H32 Cd F6 N2 O Se Si2'
_chemical_formula_weight         666.01
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9777(6)
_cell_length_b                   10.8108(7)
_cell_length_c                   13.9716(9)
_cell_angle_alpha                92.875(3)
_cell_angle_beta                 90.825(3)
_cell_angle_gamma                98.109(2)
_cell_volume                     1489.78(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3192
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      25.37
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.24
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.451
_exptl_absorpt_correction_T_max  0.606


#----------------------------------------------------------------------------#
#                   SQUEEZE RESULTS                                          #
#----------------------------------------------------------------------------#

# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 207 32 ' '
_platon_squeeze_details          
;
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_number            13325
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.979
_reflns_number_total             6730
_reflns_number_gt                4972
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
          WinGX publication routines (Farrugia, 2012),
          CRYSCALc (T. Roisnel, local program, 2014)
;

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0337P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6730
_refine_ls_number_parameters     297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0812
_refine_ls_wR_factor_gt          0.0764
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_restrained_S_all      0.932
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.49
_refine_diff_density_rms         0.104

# End of res file
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.44143(2) 0.57336(2) 0.244040(18) 0.02305(8) Uani 1 1 d . . .
Se1 Se 0.46498(3) 0.38952(3) 0.10611(2) 0.02344(9) Uani 1 1 d . . .
N1 N 0.4051(3) 0.7561(2) 0.2263(2) 0.0273(7) Uani 1 1 d . . .
Si1 Si 0.28008(11) 0.77621(9) 0.14634(7) 0.0298(2) Uani 1 1 d . . .
Si2 Si 0.51303(11) 0.86865(9) 0.28865(8) 0.0318(2) Uani 1 1 d . . .
C2 C 0.2168(4) 0.6242(3) 0.0788(3) 0.0361(9) Uani 1 1 d . . .
H2A H 0.2919 0.5933 0.0451 0.054 Uiso 1 1 calc R . .
H2B H 0.1465 0.6373 0.0322 0.054 Uiso 1 1 calc R . .
H2C H 0.1788 0.5626 0.1239 0.054 Uiso 1 1 calc R . .
C3 C 0.1293(4) 0.8285(4) 0.2055(3) 0.0419(10) Uani 1 1 d . . .
H3A H 0.0941 0.7679 0.2521 0.063 Uiso 1 1 calc R . .
H3B H 0.0589 0.8344 0.1569 0.063 Uiso 1 1 calc R . .
H3C H 0.1557 0.9107 0.2385 0.063 Uiso 1 1 calc R . .
C4 C 0.3405(4) 0.8919(4) 0.0550(3) 0.0482(11) Uani 1 1 d . . .
H4A H 0.3679 0.9744 0.0872 0.072 Uiso 1 1 calc R . .
H4B H 0.2671 0.8967 0.0085 0.072 Uiso 1 1 calc R . .
H4C H 0.418 0.8649 0.0216 0.072 Uiso 1 1 calc R . .
C5 C 0.4308(4) 1.0094(3) 0.3221(3) 0.0535(13) Uani 1 1 d . . .
H5A H 0.3952 1.0419 0.2641 0.08 Uiso 1 1 calc R . .
H5B H 0.4976 1.0739 0.354 0.08 Uiso 1 1 calc R . .
H5C H 0.3563 0.986 0.3656 0.08 Uiso 1 1 calc R . .
C6 C 0.6672(4) 0.9241(4) 0.2196(3) 0.0546(13) Uani 1 1 d . . .
H6A H 0.7156 0.8533 0.2033 0.082 Uiso 1 1 calc R . .
H6B H 0.7266 0.9877 0.2587 0.082 Uiso 1 1 calc R . .
H6C H 0.6402 0.9604 0.1607 0.082 Uiso 1 1 calc R . .
C7 C 0.5706(5) 0.8065(4) 0.4014(3) 0.0500(12) Uani 1 1 d . . .
H7A H 0.4917 0.7753 0.4387 0.075 Uiso 1 1 calc R . .
H7B H 0.6278 0.8734 0.4389 0.075 Uiso 1 1 calc R . .
H7C H 0.6226 0.738 0.3859 0.075 Uiso 1 1 calc R . .
O11 O 0.6034(2) 0.4920(2) 0.30722(16) 0.0248(5) Uani 1 1 d . . .
C12 C 0.6796(3) 0.4192(3) 0.2563(2) 0.0228(7) Uani 1 1 d . . .
C13 C 0.7889(4) 0.5031(4) 0.2025(3) 0.0341(9) Uani 1 1 d . . .
F14 F 0.7290(2) 0.5606(2) 0.13345(16) 0.0447(6) Uani 1 1 d . . .
F15 F 0.8573(2) 0.5928(2) 0.25910(16) 0.0512(7) Uani 1 1 d . . .
F16 F 0.8797(2) 0.4411(2) 0.15870(16) 0.0470(6) Uani 1 1 d . . .
C17 C 0.7489(3) 0.3452(3) 0.3278(3) 0.0278(8) Uani 1 1 d . . .
F18 F 0.6565(2) 0.27901(19) 0.38118(15) 0.0364(5) Uani 1 1 d . . .
F19 F 0.8200(2) 0.2609(2) 0.28536(15) 0.0411(6) Uani 1 1 d . . .
F20 F 0.83341(19) 0.4170(2) 0.38840(14) 0.0356(5) Uani 1 1 d . . .
C21 C 0.6015(3) 0.3209(3) 0.1819(2) 0.0240(7) Uani 1 1 d . . .
H21A H 0.5564 0.2493 0.2165 0.029 Uiso 1 1 calc R . .
H21B H 0.6673 0.2891 0.138 0.029 Uiso 1 1 calc R . .
N31 N 0.2869(3) 0.4450(2) 0.33326(19) 0.0206(6) Uani 1 1 d . . .
C32 C 0.3402(4) 0.4757(3) 0.4325(2) 0.0326(9) Uani 1 1 d . . .
H32A H 0.3395 0.5648 0.4487 0.049 Uiso 1 1 calc R . .
H32B H 0.4332 0.4567 0.4373 0.049 Uiso 1 1 calc R . .
H32C H 0.2833 0.4258 0.4771 0.049 Uiso 1 1 calc R . .
C33 C 0.1468(3) 0.4710(3) 0.3274(3) 0.0306(8) Uani 1 1 d . . .
H33A H 0.11 0.4483 0.2625 0.046 Uiso 1 1 calc R . .
H33B H 0.1448 0.5603 0.3422 0.046 Uiso 1 1 calc R . .
H33C H 0.0921 0.4218 0.3735 0.046 Uiso 1 1 calc R . .
C34 C 0.2963(3) 0.3114(3) 0.3108(2) 0.0206(7) Uani 1 1 d . . .
H34A H 0.2499 0.2615 0.3614 0.025 Uiso 1 1 calc R . .
H34B H 0.3929 0.2996 0.3129 0.025 Uiso 1 1 calc R . .
C35 C 0.2359(3) 0.2608(3) 0.2148(2) 0.0218(7) Uani 1 1 d . . .
C36 C 0.1100(3) 0.1872(3) 0.2124(3) 0.0301(8) Uani 1 1 d . . .
H36 H 0.067 0.1698 0.2714 0.036 Uiso 1 1 calc R . .
C37 C 0.0444(4) 0.1380(3) 0.1287(3) 0.0379(10) Uani 1 1 d . . .
H37 H -0.0429 0.09 0.1302 0.045 Uiso 1 1 calc R . .
C38 C 0.1066(4) 0.1593(3) 0.0435(3) 0.0393(10) Uani 1 1 d . . .
H38 H 0.062 0.1264 -0.0147 0.047 Uiso 1 1 calc R . .
C39 C 0.2345(4) 0.2286(3) 0.0413(3) 0.0314(8) Uani 1 1 d . . .
H39 H 0.2785 0.2413 -0.0179 0.038 Uiso 1 1 calc R . .
C40 C 0.2978(3) 0.2795(3) 0.1270(2) 0.0226(7) Uani 1 1 d . . .





#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.085(3) . ?
Cd1 O11 2.145(2) . ?
Cd1 N31 2.341(3) . ?
Cd1 Se1 2.7348(4) . ?
Se1 C40 1.942(3) . ?
Se1 C21 1.962(3) . ?
N1 Si2 1.702(3) . ?
N1 Si1 1.706(3) . ?
Si1 C3 1.870(4) . ?
Si1 C2 1.877(4) . ?
Si1 C4 1.878(4) . ?
Si2 C7 1.857(4) . ?
Si2 C6 1.870(4) . ?
Si2 C5 1.870(4) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
O11 C12 1.353(4) . ?
C12 C17 1.527(5) . ?
C12 C13 1.546(5) . ?
C12 C21 1.565(4) . ?
C13 F15 1.323(4) . ?
C13 F16 1.338(4) . ?
C13 F14 1.350(4) . ?
C17 F20 1.327(4) . ?
C17 F18 1.343(4) . ?
C17 F19 1.351(4) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
N31 C33 1.466(4) . ?
N31 C34 1.479(4) . ?
N31 C32 1.483(4) . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 C35 1.507(4) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C35 C36 1.389(4) . ?
C35 C40 1.393(5) . ?
C36 C37 1.378(5) . ?
C36 H36 0.95 . ?
C37 C38 1.365(5) . ?
C37 H37 0.95 . ?
C38 C39 1.387(5) . ?
C38 H38 0.95 . ?
C39 C40 1.396(4) . ?
C39 H39 0.95 . ?


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
N1 Cd1 O11 134.37(10) . . ?
N1 Cd1 N31 117.76(10) . . ?
O11 Cd1 N31 89.29(9) . . ?
N1 Cd1 Se1 128.43(8) . . ?
O11 Cd1 Se1 80.64(6) . . ?
N31 Cd1 Se1 94.02(6) . . ?
C40 Se1 C21 104.16(14) . . ?
C40 Se1 Cd1 99.22(9) . . ?
C21 Se1 Cd1 92.43(9) . . ?
Si2 N1 Si1 127.82(17) . . ?
Si2 N1 Cd1 114.92(15) . . ?
Si1 N1 Cd1 117.11(14) . . ?
N1 Si1 C3 112.79(16) . . ?
N1 Si1 C2 110.21(15) . . ?
C3 Si1 C2 106.12(18) . . ?
N1 Si1 C4 112.33(18) . . ?
C3 Si1 C4 108.04(19) . . ?
C2 Si1 C4 107.00(19) . . ?
N1 Si2 C7 109.96(16) . . ?
N1 Si2 C6 112.53(17) . . ?
C7 Si2 C6 107.6(2) . . ?
N1 Si2 C5 111.96(17) . . ?
C7 Si2 C5 107.6(2) . . ?
C6 Si2 C5 107.0(2) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 O11 Cd1 122.91(19) . . ?
O11 C12 C17 107.3(3) . . ?
O11 C12 C13 109.5(3) . . ?
C17 C12 C13 109.1(3) . . ?
O11 C12 C21 116.2(3) . . ?
C17 C12 C21 106.5(3) . . ?
C13 C12 C21 108.2(3) . . ?
F15 C13 F16 107.2(3) . . ?
F15 C13 F14 106.5(3) . . ?
F16 C13 F14 106.4(3) . . ?
F15 C13 C12 112.6(3) . . ?
F16 C13 C12 114.3(3) . . ?
F14 C13 C12 109.4(3) . . ?
F20 C17 F18 106.7(3) . . ?
F20 C17 F19 106.9(3) . . ?
F18 C17 F19 105.8(3) . . ?
F20 C17 C12 113.3(3) . . ?
F18 C17 C12 110.5(3) . . ?
F19 C17 C12 113.2(3) . . ?
C12 C21 Se1 113.0(2) . . ?
C12 C21 H21A 109 . . ?
Se1 C21 H21A 109 . . ?
C12 C21 H21B 109 . . ?
Se1 C21 H21B 109 . . ?
H21A C21 H21B 107.8 . . ?
C33 N31 C34 111.8(3) . . ?
C33 N31 C32 109.1(3) . . ?
C34 N31 C32 107.4(3) . . ?
C33 N31 Cd1 115.0(2) . . ?
C34 N31 Cd1 110.89(18) . . ?
C32 N31 Cd1 101.99(19) . . ?
N31 C32 H32A 109.5 . . ?
N31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N31 C33 H33A 109.5 . . ?
N31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N31 C34 C35 114.7(3) . . ?
N31 C34 H34A 108.6 . . ?
C35 C34 H34A 108.6 . . ?
N31 C34 H34B 108.6 . . ?
C35 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
C36 C35 C40 116.4(3) . . ?
C36 C35 C34 118.4(3) . . ?
C40 C35 C34 125.2(3) . . ?
C37 C36 C35 123.2(4) . . ?
C37 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
C38 C37 C36 119.0(4) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C37 C38 C39 120.5(3) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C40 119.4(4) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C35 C40 C39 121.3(3) . . ?
C35 C40 Se1 125.8(2) . . ?
C39 C40 Se1 112.5(3) . . ?


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cd1 Se1 C40 -109.78(14) . . . . ?
O11 Cd1 Se1 C40 109.51(12) . . . . ?
N31 Cd1 Se1 C40 20.90(12) . . . . ?
N1 Cd1 Se1 C21 145.45(14) . . . . ?
O11 Cd1 Se1 C21 4.74(11) . . . . ?
N31 Cd1 Se1 C21 -83.87(12) . . . . ?
O11 Cd1 N1 Si2 -11.1(2) . . . . ?
N31 Cd1 N1 Si2 108.61(16) . . . . ?
Se1 Cd1 N1 Si2 -130.13(12) . . . . ?
O11 Cd1 N1 Si1 164.78(12) . . . . ?
N31 Cd1 N1 Si1 -75.53(18) . . . . ?
Se1 Cd1 N1 Si1 45.7(2) . . . . ?
Si2 N1 Si1 C3 -73.8(3) . . . . ?
Cd1 N1 Si1 C3 110.94(19) . . . . ?
Si2 N1 Si1 C2 167.8(2) . . . . ?
Cd1 N1 Si1 C2 -7.5(2) . . . . ?
Si2 N1 Si1 C4 48.6(3) . . . . ?
Cd1 N1 Si1 C4 -126.67(19) . . . . ?
Si1 N1 Si2 C7 153.8(2) . . . . ?
Cd1 N1 Si2 C7 -30.9(2) . . . . ?
Si1 N1 Si2 C6 -86.3(3) . . . . ?
Cd1 N1 Si2 C6 89.0(2) . . . . ?
Si1 N1 Si2 C5 34.3(3) . . . . ?
Cd1 N1 Si2 C5 -150.42(19) . . . . ?
N1 Cd1 O11 C12 -117.2(2) . . . . ?
N31 Cd1 O11 C12 113.0(2) . . . . ?
Se1 Cd1 O11 C12 18.8(2) . . . . ?
Cd1 O11 C12 C17 -161.4(2) . . . . ?
Cd1 O11 C12 C13 80.4(3) . . . . ?
Cd1 O11 C12 C21 -42.5(4) . . . . ?
O11 C12 C13 F15 50.1(4) . . . . ?
C17 C12 C13 F15 -67.0(4) . . . . ?
C21 C12 C13 F15 177.5(3) . . . . ?
O11 C12 C13 F16 172.7(3) . . . . ?
C17 C12 C13 F16 55.6(4) . . . . ?
C21 C12 C13 F16 -59.8(4) . . . . ?
O11 C12 C13 F14 -68.2(4) . . . . ?
C17 C12 C13 F14 174.7(3) . . . . ?
C21 C12 C13 F14 59.3(4) . . . . ?
O11 C12 C17 F20 -63.1(3) . . . . ?
C13 C12 C17 F20 55.3(4) . . . . ?
C21 C12 C17 F20 171.8(3) . . . . ?
O11 C12 C17 F18 56.5(3) . . . . ?
C13 C12 C17 F18 175.0(3) . . . . ?
C21 C12 C17 F18 -68.5(3) . . . . ?
O11 C12 C17 F19 175.0(3) . . . . ?
C13 C12 C17 F19 -66.5(4) . . . . ?
C21 C12 C17 F19 50.0(4) . . . . ?
O11 C12 C21 Se1 44.2(4) . . . . ?
C17 C12 C21 Se1 163.6(2) . . . . ?
C13 C12 C21 Se1 -79.3(3) . . . . ?
C40 Se1 C21 C12 -124.1(2) . . . . ?
Cd1 Se1 C21 C12 -24.0(2) . . . . ?
N1 Cd1 N31 C33 31.3(3) . . . . ?
O11 Cd1 N31 C33 172.9(2) . . . . ?
Se1 Cd1 N31 C33 -106.5(2) . . . . ?
N1 Cd1 N31 C34 159.43(19) . . . . ?
O11 Cd1 N31 C34 -59.0(2) . . . . ?
Se1 Cd1 N31 C34 21.60(19) . . . . ?
N1 Cd1 N31 C32 -86.5(2) . . . . ?
O11 Cd1 N31 C32 55.08(19) . . . . ?
Se1 Cd1 N31 C32 135.64(19) . . . . ?
C33 N31 C34 C35 55.8(4) . . . . ?
C32 N31 C34 C35 175.4(3) . . . . ?
Cd1 N31 C34 C35 -74.0(3) . . . . ?
N31 C34 C35 C36 -103.0(3) . . . . ?
N31 C34 C35 C40 78.6(4) . . . . ?
C40 C35 C36 C37 -2.7(5) . . . . ?
C34 C35 C36 C37 178.8(3) . . . . ?
C35 C36 C37 C38 1.8(6) . . . . ?
C36 C37 C38 C39 0.5(6) . . . . ?
C37 C38 C39 C40 -1.7(6) . . . . ?
C36 C35 C40 C39 1.3(5) . . . . ?
C34 C35 C40 C39 179.8(3) . . . . ?
C36 C35 C40 Se1 174.0(2) . . . . ?
C34 C35 C40 Se1 -7.6(5) . . . . ?
C38 C39 C40 C35 0.7(5) . . . . ?
C38 C39 C40 Se1 -172.8(3) . . . . ?
C21 Se1 C40 C35 61.8(3) . . . . ?
Cd1 Se1 C40 C35 -33.1(3) . . . . ?
C21 Se1 C40 C39 -125.0(3) . . . . ?
Cd1 Se1 C40 C39 140.1(2) . . . . ?


#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR ALE279                                               #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# 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_ALE239
_database_code_depnum_ccdc_archive 'CCDC 1518552'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2017-02-13 downloaded from the CCDC.
;

_audit_creation_date             2014-10-16T11:26:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C19 H38 Cd1 N2 O1 S1 Si2'
_chemical_formula_sum            'C19 H38 Cd N2 O S Si2'
_chemical_formula_weight         511.15
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1973(4)
_cell_length_b                   12.6308(4)
_cell_length_c                   13.1425(5)
_cell_angle_alpha                71.180(2)
_cell_angle_beta                 70.430(2)
_cell_angle_gamma                69.4360(10)
_cell_volume                     1310.05(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6442
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      26.07
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             532
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_T_max  0.825


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.044
_diffrn_reflns_number            18315
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.3
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_reflns_number_total             5938
_reflns_number_gt                5152
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
          WinGX publication routines (Farrugia, 2012),
          CRYSCALc (T. Roisnel, local program, 2014)
;

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0255P)²+0.4264P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5938
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.033
_refine_ls_wR_factor_ref         0.0679
_refine_ls_wR_factor_gt          0.0651
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.072

# End of res file
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8447(4) 0.2708(3) 0.7288(2) 0.0499(8) Uani 1 1 d . . .
H1A H 0.8706 0.3206 0.6544 0.075 Uiso 1 1 calc R . .
H1B H 0.9395 0.2389 0.7589 0.075 Uiso 1 1 calc R . .
H1C H 0.7571 0.3167 0.7775 0.075 Uiso 1 1 calc R . .
C2 C 0.7380(4) 0.0576(3) 0.8654(2) 0.0700(11) Uani 1 1 d . . .
H2A H 0.6477 0.1035 0.9127 0.105 Uiso 1 1 calc R . .
H2B H 0.8328 0.0317 0.8947 0.105 Uiso 1 1 calc R . .
H2C H 0.7104 -0.0103 0.8645 0.105 Uiso 1 1 calc R . .
C3 C 0.9613(4) 0.0569(3) 0.6374(3) 0.0669(10) Uani 1 1 d . . .
H3A H 0.9389 -0.0153 0.6425 0.1 Uiso 1 1 calc R . .
H3B H 1.0543 0.0384 0.6669 0.1 Uiso 1 1 calc R . .
H3C H 0.9841 0.0994 0.5595 0.1 Uiso 1 1 calc R . .
C4 C 0.6115(6) -0.0224(3) 0.6458(4) 0.1026(17) Uani 1 1 d . . .
H4A H 0.6899 -0.0181 0.5736 0.154 Uiso 1 1 calc R . .
H4B H 0.5372 -0.064 0.6493 0.154 Uiso 1 1 calc R . .
H4C H 0.6676 -0.0639 0.705 0.154 Uiso 1 1 calc R . .
C5 C 0.3346(4) 0.1118(3) 0.7965(3) 0.0660(10) Uani 1 1 d . . .
H5A H 0.3834 0.0671 0.8588 0.099 Uiso 1 1 calc R . .
H5B H 0.2659 0.0709 0.7905 0.099 Uiso 1 1 calc R . .
H5C H 0.2698 0.1889 0.8092 0.099 Uiso 1 1 calc R . .
C6 C 0.3950(5) 0.2063(4) 0.5487(3) 0.0853(14) Uani 1 1 d . . .
H6A H 0.342 0.2873 0.5536 0.128 Uiso 1 1 calc R . .
H6B H 0.315 0.1685 0.5546 0.128 Uiso 1 1 calc R . .
H6C H 0.4748 0.204 0.4774 0.128 Uiso 1 1 calc R . .
C7 C 0.7869(3) 0.4389(3) 0.3603(2) 0.0412(7) Uani 1 1 d . . .
C8 C 0.9198(4) 0.3437(3) 0.4085(2) 0.0672(11) Uani 1 1 d . . .
H8A H 0.9666 0.3771 0.4436 0.101 Uiso 1 1 calc R . .
H8B H 1.0032 0.3107 0.3489 0.101 Uiso 1 1 calc R . .
H8C H 0.8749 0.2825 0.464 0.101 Uiso 1 1 calc R . .
C9 C 0.8561(3) 0.5350(3) 0.2743(2) 0.0522(8) Uani 1 1 d . . .
H9A H 0.7692 0.5987 0.2479 0.078 Uiso 1 1 calc R . .
H9B H 0.9336 0.5039 0.2116 0.078 Uiso 1 1 calc R . .
H9C H 0.9099 0.5642 0.3082 0.078 Uiso 1 1 calc R . .
C10 C 0.7160(3) 0.3826(2) 0.3085(2) 0.0430(7) Uani 1 1 d . . .
H10A H 0.6881 0.3137 0.3643 0.052 Uiso 1 1 calc R . .
H10B H 0.8003 0.3545 0.2455 0.052 Uiso 1 1 calc R . .
C11 C 0.6151(3) 0.5439(2) 0.11764(18) 0.0252(5) Uani 1 1 d . . .
C12 C 0.5975(3) 0.6633(2) 0.0909(2) 0.0300(5) Uani 1 1 d . . .
H12 H 0.5531 0.7046 0.148 0.036 Uiso 1 1 calc R . .
C13 C 0.6441(3) 0.7219(2) -0.0181(2) 0.0342(6) Uani 1 1 d . . .
H13 H 0.6314 0.8032 -0.0359 0.041 Uiso 1 1 calc R . .
C14 C 0.7095(3) 0.6612(2) -0.1016(2) 0.0367(6) Uani 1 1 d . . .
H14 H 0.7436 0.7005 -0.1765 0.044 Uiso 1 1 calc R . .
C15 C 0.7247(3) 0.5438(2) -0.0752(2) 0.0329(6) Uani 1 1 d . . .
H15 H 0.769 0.5034 -0.1331 0.039 Uiso 1 1 calc R . .
C16 C 0.6774(3) 0.4824(2) 0.03359(19) 0.0260(5) Uani 1 1 d . . .
C17 C 0.6873(3) 0.3551(2) 0.0560(2) 0.0323(6) Uani 1 1 d . . .
H17A H 0.5896 0.3397 0.1125 0.039 Uiso 1 1 calc R . .
H17B H 0.6886 0.3386 -0.0131 0.039 Uiso 1 1 calc R . .
C18 C 0.9744(3) 0.2791(3) 0.0091(3) 0.0503(8) Uani 1 1 d . . .
H18A H 0.9683 0.2619 -0.0567 0.075 Uiso 1 1 calc R . .
H18B H 1.0638 0.2206 0.0373 0.075 Uiso 1 1 calc R . .
H18C H 0.9917 0.3563 -0.0109 0.075 Uiso 1 1 calc R . .
Cd1 Cd 0.54821(2) 0.383313(15) 0.599663(13) 0.02758(6) Uani 1 1 d . . .
N1 N 0.6182(3) 0.20344(18) 0.66604(17) 0.0349(5) Uani 1 1 d . . .
N2 N 0.8260(3) 0.27681(18) 0.09401(18) 0.0358(5) Uani 1 1 d . . .
O1 O 0.66648(19) 0.48777(15) 0.44670(13) 0.0323(4) Uani 1 1 d . . .
S1 S 0.53921(8) 0.47413(5) 0.25860(5) 0.03150(15) Uani 1 1 d . . .
Si1 Si 0.78179(10) 0.14934(7) 0.72031(6) 0.0423(2) Uani 1 1 d . . .
Si2 Si 0.49661(12) 0.12815(8) 0.66438(7) 0.0545(3) Uani 1 1 d . . .
C19 C 0.8075(4) 0.1595(3) 0.1323(3) 0.0632(9) Uani 1 1 d . . .
H19A H 0.7097 0.1577 0.1924 0.095 Uiso 1 1 calc R . .
H19B H 0.9005 0.106 0.1596 0.095 Uiso 1 1 calc R . .
H19C H 0.8 0.1358 0.0706 0.095 Uiso 1 1 calc R . .





#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Si1 1.865(3) . ?
C1 H1A 0.98 . ?
C1 H1B 0.98 . ?
C1 H1C 0.98 . ?
C2 Si1 1.879(3) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 Si1 1.881(3) . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 Si2 1.873(4) . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 Si2 1.879(3) . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 Si2 1.869(4) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 O1 1.424(3) . ?
C7 C10 1.526(4) . ?
C7 C9 1.528(4) . ?
C7 C8 1.528(4) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 S1 1.821(3) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 C12 1.395(3) . ?
C11 C16 1.403(3) . ?
C11 S1 1.791(2) . ?
C12 C13 1.382(3) . ?
C12 H12 0.95 . ?
C13 C14 1.388(3) . ?
C13 H13 0.95 . ?
C14 C15 1.375(4) . ?
C14 H14 0.95 . ?
C15 C16 1.393(3) . ?
C15 H15 0.95 . ?
C16 C17 1.514(3) . ?
C17 N2 1.441(3) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 N2 1.448(3) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
Cd1 N1 2.099(2) . ?
Cd1 O1 2.1903(16) . ?
Cd1 O1 2.1975(17) 2_666 ?
Cd1 S1 2.7390(6) 2_666 ?
Cd1 Cd1 3.3280(4) 2_666 ?
N1 Si1 1.709(2) . ?
N1 Si2 1.713(2) . ?
N2 C19 1.455(4) . ?
O1 Cd1 2.1975(17) 2_666 ?
S1 Cd1 2.7390(6) 2_666 ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?


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
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C7 C10 110.1(2) . . ?
O1 C7 C9 108.5(2) . . ?
C10 C7 C9 111.4(2) . . ?
O1 C7 C8 109.6(2) . . ?
C10 C7 C8 107.5(3) . . ?
C9 C7 C8 109.7(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 S1 116.45(19) . . ?
C7 C10 H10A 108.2 . . ?
S1 C10 H10A 108.2 . . ?
C7 C10 H10B 108.2 . . ?
S1 C10 H10B 108.2 . . ?
H10A C10 H10B 107.3 . . ?
C12 C11 C16 120.2(2) . . ?
C12 C11 S1 118.81(17) . . ?
C16 C11 S1 120.75(18) . . ?
C13 C12 C11 120.6(2) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 119.6(2) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 119.7(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 122.1(2) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C15 C16 C11 117.8(2) . . ?
C15 C16 C17 119.4(2) . . ?
C11 C16 C17 122.8(2) . . ?
N2 C17 C16 114.04(19) . . ?
N2 C17 H17A 108.7 . . ?
C16 C17 H17A 108.7 . . ?
N2 C17 H17B 108.7 . . ?
C16 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 Cd1 O1 128.96(7) . . ?
N1 Cd1 O1 136.79(8) . 2_666 ?
O1 Cd1 O1 81.34(6) . 2_666 ?
N1 Cd1 S1 117.18(6) . 2_666 ?
O1 Cd1 S1 100.40(5) . 2_666 ?
O1 Cd1 S1 78.18(5) 2_666 2_666 ?
N1 Cd1 Cd1 153.52(5) . 2_666 ?
O1 Cd1 Cd1 40.75(4) . 2_666 ?
O1 Cd1 Cd1 40.59(4) 2_666 2_666 ?
S1 Cd1 Cd1 89.060(15) 2_666 2_666 ?
Si1 N1 Si2 127.33(13) . . ?
Si1 N1 Cd1 117.68(11) . . ?
Si2 N1 Cd1 114.93(12) . . ?
C17 N2 C18 112.7(2) . . ?
C17 N2 C19 109.0(2) . . ?
C18 N2 C19 109.9(2) . . ?
C7 O1 Cd1 123.21(15) . . ?
C7 O1 Cd1 116.37(14) . 2_666 ?
Cd1 O1 Cd1 98.66(6) . 2_666 ?
C11 S1 C10 105.24(12) . . ?
C11 S1 Cd1 112.08(7) . 2_666 ?
C10 S1 Cd1 93.30(9) . 2_666 ?
N1 Si1 C1 110.12(12) . . ?
N1 Si1 C2 112.09(15) . . ?
C1 Si1 C2 106.49(16) . . ?
N1 Si1 C3 114.00(14) . . ?
C1 Si1 C3 107.17(16) . . ?
C2 Si1 C3 106.56(14) . . ?
N1 Si2 C6 110.09(14) . . ?
N1 Si2 C4 111.92(17) . . ?
C6 Si2 C4 108.5(2) . . ?
N1 Si2 C5 112.54(13) . . ?
C6 Si2 C5 107.06(18) . . ?
C4 Si2 C5 106.50(17) . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C7 C10 S1 54.0(3) . . . . ?
C9 C7 C10 S1 -66.5(3) . . . . ?
C8 C7 C10 S1 173.28(18) . . . . ?
C16 C11 C12 C13 -1.3(4) . . . . ?
S1 C11 C12 C13 -175.39(19) . . . . ?
C11 C12 C13 C14 -0.2(4) . . . . ?
C12 C13 C14 C15 1.1(4) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
C14 C15 C16 C11 -1.1(4) . . . . ?
C14 C15 C16 C17 176.0(2) . . . . ?
C12 C11 C16 C15 2.0(3) . . . . ?
S1 C11 C16 C15 175.90(18) . . . . ?
C12 C11 C16 C17 -175.0(2) . . . . ?
S1 C11 C16 C17 -1.0(3) . . . . ?
C15 C16 C17 N2 100.3(3) . . . . ?
C11 C16 C17 N2 -82.8(3) . . . . ?
O1 Cd1 N1 Si1 71.35(14) . . . . ?
O1 Cd1 N1 Si1 -163.34(8) 2_666 . . . ?
S1 Cd1 N1 Si1 -61.20(12) 2_666 . . . ?
Cd1 Cd1 N1 Si1 127.18(11) 2_666 . . . ?
O1 Cd1 N1 Si2 -111.34(11) . . . . ?
O1 Cd1 N1 Si2 13.97(16) 2_666 . . . ?
S1 Cd1 N1 Si2 116.11(9) 2_666 . . . ?
Cd1 Cd1 N1 Si2 -55.50(19) 2_666 . . . ?
C16 C17 N2 C18 -68.3(3) . . . . ?
C16 C17 N2 C19 169.4(2) . . . . ?
C10 C7 O1 Cd1 64.8(2) . . . . ?
C9 C7 O1 Cd1 -173.02(16) . . . . ?
C8 C7 O1 Cd1 -53.2(3) . . . . ?
C10 C7 O1 Cd1 -56.9(2) . . . 2_666 ?
C9 C7 O1 Cd1 65.3(2) . . . 2_666 ?
C8 C7 O1 Cd1 -174.9(2) . . . 2_666 ?
N1 Cd1 O1 C7 16.0(2) . . . . ?
O1 Cd1 O1 C7 -129.5(2) 2_666 . . . ?
S1 Cd1 O1 C7 154.25(17) 2_666 . . . ?
Cd1 Cd1 O1 C7 -129.5(2) 2_666 . . . ?
N1 Cd1 O1 Cd1 145.58(8) . . . 2_666 ?
O1 Cd1 O1 Cd1 0 2_666 . . 2_666 ?
S1 Cd1 O1 Cd1 -76.20(5) 2_666 . . 2_666 ?
C12 C11 S1 C10 -110.9(2) . . . . ?
C16 C11 S1 C10 75.1(2) . . . . ?
C12 C11 S1 Cd1 -10.8(2) . . . 2_666 ?
C16 C11 S1 Cd1 175.20(16) . . . 2_666 ?
C7 C10 S1 C11 89.0(2) . . . . ?
C7 C10 S1 Cd1 -24.93(19) . . . 2_666 ?
Si2 N1 Si1 C1 -167.64(15) . . . . ?
Cd1 N1 Si1 C1 9.30(16) . . . . ?
Si2 N1 Si1 C2 -49.3(2) . . . . ?
Cd1 N1 Si1 C2 127.65(14) . . . . ?
Si2 N1 Si1 C3 71.9(2) . . . . ?
Cd1 N1 Si1 C3 -111.18(16) . . . . ?
Si1 N1 Si2 C6 -156.04(18) . . . . ?
Cd1 N1 Si2 C6 26.95(18) . . . . ?
Si1 N1 Si2 C4 -35.3(2) . . . . ?
Cd1 N1 Si2 C4 147.71(17) . . . . ?
Si1 N1 Si2 C5 84.6(2) . . . . ?
Cd1 N1 Si2 C5 -92.39(17) . . . . ?


#----------------------------------------------------------------------------#
# END OF CIF FILE FOR ALE239                                                 #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# 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_ALE287
_database_code_depnum_ccdc_archive 'CCDC 1518557'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2017-02-13 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C19 H32 F6 N2 O Se Si2 Zn'
_chemical_formula_sum            'C19 H32 F6 N2 O Se Si2 Zn'
_chemical_formula_weight         618.97
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#


_space_group_crystal_system      Triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z

_cell_length_a                   9.8542(5)
_cell_length_b                   10.5091(5)
_cell_length_c                   14.1922(7)
_cell_angle_alpha                93.228(2)
_cell_angle_beta                 90.915(2)
_cell_angle_gamma                97.033(2)
_cell_volume                     1455.97(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.50
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             628
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_T_max  0.685

#----------------------------------------------------------------------------#
#                   SQUEEZE RESULTS                                          #
#----------------------------------------------------------------------------#

# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 195 23 ' '
_platon_squeeze_details          
;
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_r_equivalents  0.0245
_diffrn_reflns_av_uneti/neti     0.0191
_diffrn_reflns_number            24953
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.006
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.979
_reflns_number_total             6586
_reflns_number_gt                6078
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CRYSCALc (T. Roisnel, local program, 2014)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²+0.3257P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6586
_refine_ls_number_parameters     297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0194
_refine_ls_wR_factor_ref         0.0608
_refine_ls_wR_factor_gt          0.0601
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.053

# End of res file
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.43686(2) 0.56472(2) 0.24843(2) 0.01959(5) Uani 1 1 d . . .
Se1 Se 0.45571(2) 0.39899(2) 0.11013(2) 0.02130(5) Uani 1 1 d . . .
N1 N 0.40772(13) 0.73730(11) 0.23024(9) 0.0257(3) Uani 1 1 d . . .
Si1 Si 0.28593(5) 0.76816(4) 0.15004(3) 0.02832(9) Uani 1 1 d . . .
Si2 Si 0.51761(5) 0.85476(4) 0.29007(3) 0.03047(10) Uani 1 1 d . . .
C1 C 0.21792(19) 0.62083(17) 0.07585(12) 0.0368(4) Uani 1 1 d . . .
H1A H 0.2919 0.5908 0.0386 0.055 Uiso 1 1 calc R U .
H1B H 0.1452 0.6410 0.0334 0.055 Uiso 1 1 calc R U .
H1C H 0.1811 0.5534 0.1168 0.055 Uiso 1 1 calc R U .
C2 C 0.13418(18) 0.82867(17) 0.20755(13) 0.0380(4) Uani 1 1 d . . .
H2A H 0.0939 0.7658 0.2509 0.057 Uiso 1 1 calc R U .
H2B H 0.0660 0.8412 0.1590 0.057 Uiso 1 1 calc R U .
H2C H 0.1633 0.9106 0.2428 0.057 Uiso 1 1 calc R U .
C3 C 0.3531(2) 0.88903(19) 0.06449(14) 0.0481(5) Uani 1 1 d . . .
H3A H 0.3805 0.9721 0.0986 0.072 Uiso 1 1 calc R U .
H3B H 0.2814 0.8981 0.0175 0.072 Uiso 1 1 calc R U .
H3C H 0.4323 0.8601 0.0327 0.072 Uiso 1 1 calc R U .
C4 C 0.4335(2) 1.00208(17) 0.32112(16) 0.0484(5) Uani 1 1 d . . .
H4A H 0.4035 1.0379 0.2632 0.073 Uiso 1 1 calc R U .
H4B H 0.4989 1.0660 0.3562 0.073 Uiso 1 1 calc R U .
H4C H 0.3542 0.9791 0.3603 0.073 Uiso 1 1 calc R U .
C5 C 0.6731(2) 0.9075(2) 0.22074(16) 0.0494(5) Uani 1 1 d . . .
H5A H 0.7234 0.8341 0.2069 0.074 Uiso 1 1 calc R U .
H5B H 0.7321 0.9748 0.2577 0.074 Uiso 1 1 calc R U .
H5C H 0.6449 0.9413 0.1615 0.074 Uiso 1 1 calc R U .
C6 C 0.5797(2) 0.79838(18) 0.40372(13) 0.0460(5) Uani 1 1 d . . .
H6A H 0.5020 0.7783 0.4449 0.069 Uiso 1 1 calc R U .
H6B H 0.6452 0.8660 0.4349 0.069 Uiso 1 1 calc R U .
H6C H 0.6246 0.7212 0.3910 0.069 Uiso 1 1 calc R U .
C11 C 0.29136(14) 0.28392(13) 0.12769(10) 0.0216(3) Uani 1 1 d . . .
C12 C 0.22646(16) 0.23213(14) 0.04389(11) 0.0292(3) Uani 1 1 d . . .
H12 H 0.2695 0.2464 -0.0147 0.035 Uiso 1 1 calc R U .
C13 C 0.09915(18) 0.15986(15) 0.04567(13) 0.0365(4) Uani 1 1 d . . .
H13 H 0.0543 0.1260 -0.0117 0.044 Uiso 1 1 calc R U .
C14 C 0.03778(17) 0.13718(15) 0.13055(13) 0.0354(4) Uani 1 1 d . . .
H14 H -0.0494 0.0876 0.1319 0.043 Uiso 1 1 calc R U .
C15 C 0.10370(15) 0.18692(14) 0.21406(12) 0.0286(3) Uani 1 1 d . . .
H15 H 0.0613 0.1690 0.2723 0.034 Uiso 1 1 calc R U .
C16 C 0.23031(14) 0.26235(13) 0.21503(10) 0.0217(3) Uani 1 1 d . . .
C17 C 0.29261(14) 0.31417(13) 0.30915(10) 0.0212(3) Uani 1 1 d . . .
H17A H 0.2426 0.2681 0.3595 0.025 Uiso 1 1 calc R U .
H17B H 0.3886 0.2954 0.3122 0.025 Uiso 1 1 calc R U .
N19 N 0.29093(11) 0.45469(11) 0.32868(8) 0.0197(2) Uani 1 1 d . . .
C19 C 0.34167(17) 0.48561(16) 0.42736(10) 0.0302(3) Uani 1 1 d . . .
H19A H 0.3409 0.5775 0.4432 0.045 Uiso 1 1 calc R U .
H19B H 0.4352 0.4640 0.4337 0.045 Uiso 1 1 calc R U .
H19C H 0.2823 0.4358 0.4703 0.045 Uiso 1 1 calc R U .
C20 C 0.15042(15) 0.48880(15) 0.32096(12) 0.0288(3) Uani 1 1 d . . .
H20A H 0.1131 0.4640 0.2572 0.043 Uiso 1 1 calc R U .
H20B H 0.1519 0.5817 0.3333 0.043 Uiso 1 1 calc R U .
H20C H 0.0930 0.4434 0.3672 0.043 Uiso 1 1 calc R U .
C21 C 0.59598(14) 0.32307(14) 0.18037(10) 0.0233(3) Uani 1 1 d . . .
H21A H 0.5523 0.2492 0.2139 0.028 Uiso 1 1 calc R U .
H21B H 0.6618 0.2910 0.1357 0.028 Uiso 1 1 calc R U .
C22 C 0.67364(13) 0.42391(14) 0.25319(10) 0.0219(3) Uani 1 1 d . . .
O18 O 0.59562(10) 0.50107(10) 0.30160(7) 0.0237(2) Uani 1 1 d . . .
C24 C 0.74238(14) 0.34694(15) 0.32594(11) 0.0263(3) Uani 1 1 d . . .
F25 F 0.64789(9) 0.28528(9) 0.37925(6) 0.0335(2) Uani 1 1 d . . .
F26 F 0.81263(11) 0.25727(10) 0.28615(7) 0.0410(2) Uani 1 1 d . . .
F27 F 0.82893(9) 0.42169(10) 0.38487(7) 0.0347(2) Uani 1 1 d . . .
C28 C 0.78494(15) 0.50698(16) 0.20103(11) 0.0303(3) Uani 1 1 d . . .
F29 F 0.87826(9) 0.43982(11) 0.16038(7) 0.0414(2) Uani 1 1 d . . .
F30 F 0.85329(10) 0.59973(10) 0.25662(8) 0.0437(3) Uani 1 1 d . . .
F31 F 0.72653(10) 0.56405(10) 0.13114(7) 0.0390(2) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 1.9016(12) . ?
Zn1 O18 1.9339(10) . ?
Zn1 N19 2.1203(12) . ?
Zn1 Se1 2.5742(2) . ?
Se1 C11 1.9273(14) . ?
Se1 C21 1.9639(14) . ?
N1 Si1 1.7130(13) . ?
N1 Si2 1.7154(13) . ?
Si1 C1 1.8694(18) . ?
Si1 C3 1.8758(19) . ?
Si1 C2 1.8762(18) . ?
Si2 C6 1.8688(19) . ?
Si2 C5 1.877(2) . ?
Si2 C4 1.8780(18) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C11 C12 1.392(2) . ?
C11 C16 1.404(2) . ?
C12 C13 1.386(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.5059(19) . ?
C17 N19 1.4893(17) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
N19 C20 1.4761(18) . ?
N19 C19 1.4844(18) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.5587(19) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O18 1.3518(16) . ?
C22 C28 1.542(2) . ?
C22 C24 1.5443(19) . ?
C24 F27 1.3354(17) . ?
C24 F25 1.3376(17) . ?
C24 F26 1.3411(17) . ?
C28 F30 1.3274(18) . ?
C28 F29 1.3441(19) . ?
C28 F31 1.3447(18) . ?

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
N1 Zn1 O18 128.81(5) . . ?
N1 Zn1 N19 117.05(5) . . ?
O18 Zn1 N19 96.05(4) . . ?
N1 Zn1 Se1 122.65(4) . . ?
O18 Zn1 Se1 85.73(3) . . ?
N19 Zn1 Se1 98.79(3) . . ?
C11 Se1 C21 103.43(6) . . ?
C11 Se1 Zn1 99.72(4) . . ?
C21 Se1 Zn1 90.59(4) . . ?
Si1 N1 Si2 123.64(7) . . ?
Si1 N1 Zn1 119.73(7) . . ?
Si2 N1 Zn1 116.42(7) . . ?
N1 Si1 C1 111.76(7) . . ?
N1 Si1 C3 112.94(8) . . ?
C1 Si1 C3 105.46(9) . . ?
N1 Si1 C2 112.68(7) . . ?
C1 Si1 C2 106.23(8) . . ?
C3 Si1 C2 107.26(9) . . ?
N1 Si2 C6 111.35(7) . . ?
N1 Si2 C5 112.67(8) . . ?
C6 Si2 C5 106.92(10) . . ?
N1 Si2 C4 112.00(8) . . ?
C6 Si2 C4 106.54(10) . . ?
C5 Si2 C4 106.99(10) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C11 C16 120.77(13) . . ?
C12 C11 Se1 114.05(11) . . ?
C16 C11 Se1 124.83(10) . . ?
C13 C12 C11 120.15(15) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 119.99(15) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 119.77(15) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 121.91(15) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C11 117.39(13) . . ?
C15 C16 C17 118.04(13) . . ?
C11 C16 C17 124.57(12) . . ?
N19 C17 C16 114.57(11) . . ?
N19 C17 H17A 108.6 . . ?
C16 C17 H17A 108.6 . . ?
N19 C17 H17B 108.6 . . ?
C16 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C20 N19 C19 108.37(12) . . ?
C20 N19 C17 110.85(11) . . ?
C19 N19 C17 107.01(11) . . ?
C20 N19 Zn1 114.77(9) . . ?
C19 N19 Zn1 103.26(9) . . ?
C17 N19 Zn1 111.95(8) . . ?
N19 C19 H19A 109.5 . . ?
N19 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N19 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N19 C20 H20A 109.5 . . ?
N19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Se1 110.86(9) . . ?
C22 C21 H21A 109.5 . . ?
Se1 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
Se1 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
O18 C22 C28 109.38(12) . . ?
O18 C22 C24 107.32(11) . . ?
C28 C22 C24 109.27(11) . . ?
O18 C22 C21 115.92(11) . . ?
C28 C22 C21 108.42(12) . . ?
C24 C22 C21 106.36(11) . . ?
C22 O18 Zn1 123.99(9) . . ?
F27 C24 F25 106.73(12) . . ?
F27 C24 F26 106.96(12) . . ?
F25 C24 F26 106.54(12) . . ?
F27 C24 C22 112.66(12) . . ?
F25 C24 C22 110.26(11) . . ?
F26 C24 C22 113.28(12) . . ?
F30 C28 F29 106.87(12) . . ?
F30 C28 F31 106.96(13) . . ?
F29 C28 F31 106.33(13) . . ?
F30 C28 C22 112.97(13) . . ?
F29 C28 C22 113.79(13) . . ?
F31 C28 C22 109.50(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si2 N1 Si1 C1 164.67(9) . . . . ?
Zn1 N1 Si1 C1 -9.76(11) . . . . ?
Si2 N1 Si1 C3 45.94(12) . . . . ?
Zn1 N1 Si1 C3 -128.48(9) . . . . ?
Si2 N1 Si1 C2 -75.79(11) . . . . ?
Zn1 N1 Si1 C2 109.78(9) . . . . ?
Si1 N1 Si2 C6 155.23(10) . . . . ?
Zn1 N1 Si2 C6 -30.17(11) . . . . ?
Si1 N1 Si2 C5 -84.64(12) . . . . ?
Zn1 N1 Si2 C5 89.95(10) . . . . ?
Si1 N1 Si2 C4 36.05(13) . . . . ?
Zn1 N1 Si2 C4 -149.36(9) . . . . ?
C16 C11 C12 C13 1.0(2) . . . . ?
Se1 C11 C12 C13 -172.48(12) . . . . ?
C11 C12 C13 C14 -1.2(2) . . . . ?
C12 C13 C14 C15 0.1(2) . . . . ?
C13 C14 C15 C16 1.4(2) . . . . ?
C14 C15 C16 C11 -1.6(2) . . . . ?
C14 C15 C16 C17 178.84(13) . . . . ?
C12 C11 C16 C15 0.4(2) . . . . ?
Se1 C11 C16 C15 173.13(10) . . . . ?
C12 C11 C16 C17 179.94(13) . . . . ?
Se1 C11 C16 C17 -7.35(19) . . . . ?
C15 C16 C17 N19 -107.66(14) . . . . ?
C11 C16 C17 N19 72.82(17) . . . . ?
C16 C17 N19 C20 55.94(15) . . . . ?
C16 C17 N19 C19 173.93(12) . . . . ?
C16 C17 N19 Zn1 -73.62(12) . . . . ?
Se1 C21 C22 O18 41.63(15) . . . . ?
Se1 C21 C22 C28 -81.79(12) . . . . ?
Se1 C21 C22 C24 160.80(9) . . . . ?
C28 C22 O18 Zn1 87.12(12) . . . . ?
C24 C22 O18 Zn1 -154.44(9) . . . . ?
C21 C22 O18 Zn1 -35.79(16) . . . . ?
O18 C22 C24 F27 -64.51(15) . . . . ?
C28 C22 C24 F27 54.00(15) . . . . ?
C21 C22 C24 F27 170.84(11) . . . . ?
O18 C22 C24 F25 54.61(15) . . . . ?
C28 C22 C24 F25 173.11(12) . . . . ?
C21 C22 C24 F25 -70.05(14) . . . . ?
O18 C22 C24 F26 173.90(12) . . . . ?
C28 C22 C24 F26 -67.59(16) . . . . ?
C21 C22 C24 F26 49.25(15) . . . . ?
O18 C22 C28 F30 50.06(16) . . . . ?
C24 C22 C28 F30 -67.15(16) . . . . ?
C21 C22 C28 F30 177.33(12) . . . . ?
O18 C22 C28 F29 172.15(12) . . . . ?
C24 C22 C28 F29 54.94(16) . . . . ?
C21 C22 C28 F29 -60.58(15) . . . . ?
O18 C22 C28 F31 -69.02(15) . . . . ?
C24 C22 C28 F31 173.77(12) . . . . ?
C21 C22 C28 F31 58.24(15) . . . . ?

#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR ALE287                                               #
#----------------------------------------------------------------------------#
