#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:20:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180133 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/31/7103132.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7103132
loop_
_publ_author_name
'Alajarín, Mateo'
'Berná, José'
'López-Leonardo, Carmen'
'Steed, Jonathan W'
_publ_section_title
;
 Component exchange as a synthetically advantageous strategy for the
 preparation of bicyclic cage compounds.
;
_journal_issue                   20
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2337
_journal_page_last               2339
_journal_paper_doi               10.1039/b801299g
_journal_year                    2008
_chemical_formula_sum            'C68 H71 Cl3 N4 O P4 Se'
_chemical_formula_weight         1269.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.571(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2007(4)
_cell_length_b                   23.8974(6)
_cell_length_c                   20.0702(6)
_cell_measurement_temperature    110(2)
_cell_volume                     6276.2(3)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'XSeed (Barbour, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '1o phi & omega frames 60 s deg-1'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_sigmaI/netI    0.0999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30512
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_T_max  0.8800
_exptl_absorpt_correction_T_min  0.7211
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Otwinowski & Minor, 1997'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         11027
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0813
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0831P)²+23.2999P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1819
_refine_ls_wR_factor_ref         0.2021
_reflns_number_gt                7687
_reflns_number_total             11027
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801299g.txt
_cod_data_source_block           p3psem
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7103132
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.54699(4) 0.05035(2) 0.89169(3) 0.03053(19) Uani 1 1 d . . .
P1 P 0.48675(10) -0.01496(5) 0.82766(6) 0.0174(3) Uani 1 1 d . A .
P2 P 0.26432(11) -0.12202(6) 0.90908(7) 0.0244(3) Uani 1 1 d . . .
P3 P 0.30353(10) 0.05342(6) 0.64644(7) 0.0202(3) Uani 1 1 d . . .
P4 P 0.69561(11) -0.14050(7) 0.76770(8) 0.0286(4) Uani 1 1 d . . .
N1 N 0.2948(3) -0.16642(17) 0.6536(2) 0.0217(10) Uani 1 1 d . . .
N2 N 0.2276(4) -0.13478(19) 0.8334(2) 0.0313(12) Uani 1 1 d . . .
N3 N 0.2936(4) -0.00922(18) 0.6239(2) 0.0268(11) Uani 1 1 d . A .
N4 N 0.5937(4) -0.1594(2) 0.7264(3) 0.0395(13) Uani 1 1 d . B .
C1 C 0.2158(4) -0.1417(2) 0.6910(3) 0.0253(12) Uani 1 1 d . . .
H1A H 0.1615 -0.1244 0.6587 0.030 Uiso 1 1 calc R . .
H1B H 0.2471 -0.1118 0.7212 0.030 Uiso 1 1 calc R . .
C2 C 0.1691(4) -0.1850(2) 0.7318(3) 0.0264(13) Uani 1 1 d . . .
C3 C 0.1188(4) -0.2304(2) 0.6999(3) 0.0315(14) Uani 1 1 d . . .
H3 H 0.1141 -0.2330 0.6524 0.038 Uiso 1 1 calc R . .
C4 C 0.0748(4) -0.2723(3) 0.7349(3) 0.0344(14) Uani 1 1 d . . .
H4 H 0.0412 -0.3032 0.7118 0.041 Uiso 1 1 calc R . .
C5 C 0.0811(4) -0.2679(2) 0.8035(3) 0.0339(15) Uani 1 1 d . . .
H5 H 0.0502 -0.2956 0.8281 0.041 Uiso 1 1 calc R . .
C6 C 0.1314(4) -0.2239(2) 0.8367(3) 0.0295(13) Uani 1 1 d . . .
H6 H 0.1363 -0.2224 0.8843 0.035 Uiso 1 1 calc R . .
C7 C 0.1758(4) -0.1811(2) 0.8026(3) 0.0253(12) Uani 1 1 d . . .
C8 C 0.3367(4) -0.1779(2) 0.9554(3) 0.0245(12) Uani 1 1 d . . .
C9 C 0.3830(5) -0.2163(2) 0.9171(3) 0.0360(15) Uani 1 1 d . . .
H9 H 0.3751 -0.2124 0.8696 0.043 Uiso 1 1 calc R . .
C10 C 0.4408(5) -0.2603(3) 0.9474(3) 0.0402(16) Uani 1 1 d . . .
H10 H 0.4726 -0.2862 0.9209 0.048 Uiso 1 1 calc R . .
C11 C 0.4514(5) -0.2659(3) 1.0155(4) 0.0450(17) Uani 1 1 d . . .
H11 H 0.4912 -0.2958 1.0365 0.054 Uiso 1 1 calc R . .
C12 C 0.4044(5) -0.2284(3) 1.0547(3) 0.0421(17) Uani 1 1 d . . .
H12 H 0.4109 -0.2333 1.1020 0.051 Uiso 1 1 calc R . .
C13 C 0.3479(5) -0.1838(3) 1.0249(3) 0.0365(15) Uani 1 1 d . . .
H13 H 0.3174 -0.1576 1.0518 0.044 Uiso 1 1 calc R . .
C14 C 0.1640(5) -0.0993(2) 0.9588(3) 0.0328(14) Uani 1 1 d . . .
C15 C 0.0645(5) -0.1086(3) 0.9324(4) 0.0409(16) Uani 1 1 d . . .
H15 H 0.0496 -0.1270 0.8902 0.049 Uiso 1 1 calc R . .
C16 C -0.0142(5) -0.0916(3) 0.9662(4) 0.0452(17) Uani 1 1 d . . .
H16 H -0.0831 -0.0979 0.9473 0.054 Uiso 1 1 calc R . .
C17 C 0.0070(6) -0.0657(3) 1.0267(4) 0.0476(18) Uani 1 1 d . . .
H17 H -0.0477 -0.0546 1.0502 0.057 Uiso 1 1 calc R . .
C18 C 0.1055(6) -0.0552(3) 1.0546(4) 0.0471(18) Uani 1 1 d . . .
H18 H 0.1190 -0.0367 1.0968 0.057 Uiso 1 1 calc R . .
C19 C 0.1863(5) -0.0722(3) 1.0204(3) 0.0380(15) Uani 1 1 d . . .
H19 H 0.2552 -0.0652 1.0389 0.046 Uiso 1 1 calc R . .
C20 C 0.3498(4) -0.0621(2) 0.9091(3) 0.0267(13) Uani 1 1 d . . .
H20A H 0.3111 -0.0294 0.8891 0.032 Uiso 1 1 calc R . .
H20B H 0.3777 -0.0525 0.9559 0.032 Uiso 1 1 calc R . .
C21 C 0.4376(4) -0.0751(2) 0.8690(3) 0.0261(13) Uani 1 1 d . . .
H21A H 0.4140 -0.1035 0.8344 0.031 Uiso 1 1 calc R . .
H21B H 0.4943 -0.0919 0.8997 0.031 Uiso 1 1 calc R . .
C22 C 0.3340(5) -0.1237(2) 0.6092(3) 0.0282(13) Uani 1 1 d . . .
H22A H 0.3808 -0.1421 0.5813 0.034 Uiso 1 1 calc R . .
H22B H 0.3739 -0.0954 0.6376 0.034 Uiso 1 1 calc R . .
C23 C 0.2508(4) -0.0948(2) 0.5640(3) 0.0266(13) Uani 1 1 d . A .
C24 C 0.1876(5) -0.1237(2) 0.5155(3) 0.0378(16) Uani 1 1 d . . .
H24 H 0.1966 -0.1629 0.5115 0.045 Uiso 1 1 calc R . .
C25 C 0.1116(5) -0.0975(2) 0.4727(3) 0.0345(15) Uani 1 1 d . . .
H25 H 0.0683 -0.1185 0.4404 0.041 Uiso 1 1 calc R . .
C26 C 0.0996(4) -0.0407(2) 0.4773(3) 0.0286(13) Uani 1 1 d . . .
H26 H 0.0498 -0.0222 0.4466 0.034 Uiso 1 1 calc R . .
C27 C 0.1585(4) -0.0104(2) 0.5258(3) 0.0232(12) Uani 1 1 d . A .
H27 H 0.1478 0.0287 0.5290 0.028 Uiso 1 1 calc R . .
C28 C 0.2347(4) -0.0365(2) 0.5711(3) 0.0225(12) Uani 1 1 d . . .
C29 C 0.3480(4) 0.1023(2) 0.5878(3) 0.0289(13) Uani 1 1 d U A 1
C30 C 0.4467(6) 0.0967(4) 0.5740(4) 0.068(3) Uani 1 1 d . . .
H30 H 0.4898 0.0691 0.5968 0.082 Uiso 1 1 calc R A 1
C31 C 0.4843(6) 0.1312(5) 0.5270(4) 0.081(3) Uani 1 1 d . A .
H31 H 0.5534 0.1274 0.5191 0.098 Uiso 1 1 calc R . .
C32 C 0.4246(6) 0.1697(3) 0.4928(4) 0.057(2) Uani 1 1 d . . .
H32 H 0.4488 0.1908 0.4580 0.069 Uiso 1 1 calc R A .
C33 C 0.3301(6) 0.1777(3) 0.5086(3) 0.0393(16) Uani 1 1 d . A .
H33 H 0.2893 0.2070 0.4872 0.047 Uiso 1 1 calc R . .
C34 C 0.2905(5) 0.1444(2) 0.5553(3) 0.0353(15) Uani 1 1 d . . .
H34 H 0.2229 0.1508 0.5649 0.042 Uiso 1 1 calc R A 1
C35 C 0.1916(4) 0.0845(2) 0.6753(2) 0.0226(12) Uani 1 1 d . A .
C36 C 0.1877(5) 0.1403(2) 0.6965(3) 0.0319(14) Uani 1 1 d . . .
H36 H 0.2444 0.1644 0.6940 0.038 Uiso 1 1 calc R A .
C37 C 0.1019(5) 0.1604(3) 0.7209(3) 0.0381(16) Uani 1 1 d . A .
H37 H 0.0997 0.1982 0.7349 0.046 Uiso 1 1 calc R . .
C38 C 0.0204(5) 0.1265(3) 0.7249(3) 0.0428(17) Uani 1 1 d . . .
H38 H -0.0386 0.1407 0.7417 0.051 Uiso 1 1 calc R A .
C39 C 0.0233(5) 0.0712(3) 0.7047(3) 0.0460(17) Uani 1 1 d . A .
H39 H -0.0337 0.0475 0.7079 0.055 Uiso 1 1 calc R . .
C40 C 0.1076(4) 0.0503(3) 0.6799(3) 0.0294(13) Uani 1 1 d . . .
H40 H 0.1086 0.0124 0.6659 0.035 Uiso 1 1 calc R A .
C41 C 0.4015(4) 0.0531(2) 0.7191(3) 0.0229(12) Uani 1 1 d . A .
H41A H 0.4694 0.0472 0.7044 0.027 Uiso 1 1 calc R . .
H41B H 0.4024 0.0897 0.7424 0.027 Uiso 1 1 calc R . .
C42 C 0.3790(4) 0.0060(2) 0.7676(3) 0.0218(12) Uani 1 1 d . . .
H42A H 0.3542 -0.0272 0.7406 0.026 Uiso 1 1 calc R A .
H42B H 0.3232 0.0184 0.7925 0.026 Uiso 1 1 calc R . .
C43 C 0.3810(4) -0.1850(2) 0.7025(3) 0.0280(13) Uani 1 1 d . . .
H43A H 0.3542 -0.2081 0.7372 0.034 Uiso 1 1 calc R . .
H43B H 0.4143 -0.1517 0.7251 0.034 Uiso 1 1 calc R . .
C44 C 0.4608(5) -0.2187(2) 0.6718(3) 0.0264(13) Uani 1 1 d . B .
C45 C 0.4304(5) -0.2627(2) 0.6295(3) 0.0332(14) Uani 1 1 d . . .
H45 H 0.3595 -0.2691 0.6164 0.040 Uiso 1 1 calc R . .
C46 C 0.5008(5) -0.2977(3) 0.6057(3) 0.0404(16) Uani 1 1 d . . .
H46 H 0.4785 -0.3277 0.5763 0.048 Uiso 1 1 calc R . .
C47 C 0.6035(5) -0.2888(2) 0.6248(3) 0.0393(16) Uani 1 1 d . . .
H47 H 0.6522 -0.3132 0.6095 0.047 Uiso 1 1 calc R . .
C48 C 0.6358(5) -0.2447(2) 0.6659(3) 0.0320(14) Uani 1 1 d . B .
H48 H 0.7069 -0.2393 0.6789 0.038 Uiso 1 1 calc R . .
C49 C 0.5657(4) -0.2072(2) 0.6895(3) 0.0276(13) Uani 1 1 d . . .
C50 C 0.7995(5) -0.1187(2) 0.7212(3) 0.0318(14) Uani 1 1 d . B .
C51 C 0.7896(5) -0.1254(3) 0.6534(4) 0.0478(18) Uani 1 1 d . . .
H51 H 0.7288 -0.1414 0.6306 0.057 Uiso 1 1 calc R B .
C52 C 0.8698(5) -0.1087(3) 0.6158(3) 0.0439(17) Uani 1 1 d . B .
H52 H 0.8614 -0.1131 0.5683 0.053 Uiso 1 1 calc R . .
C53 C 0.9557(5) -0.0871(3) 0.6472(4) 0.0461(17) Uani 1 1 d . . .
H53 H 1.0093 -0.0773 0.6221 0.055 Uiso 1 1 calc R B .
C54 C 0.9689(5) -0.0783(3) 0.7173(4) 0.0510(19) Uani 1 1 d . B .
H54 H 1.0306 -0.0626 0.7391 0.061 Uiso 1 1 calc R . .
C55 C 0.8917(5) -0.0927(3) 0.7537(3) 0.0399(16) Uani 1 1 d . . .
H55 H 0.8990 -0.0855 0.8006 0.048 Uiso 1 1 calc R B .
C56 C 0.746(3) -0.1967(11) 0.8235(14) 0.023(6) Uani 0.50 1 d PU B 1
C57 C 0.8488(5) -0.2005(3) 0.8506(4) 0.053(2) Uani 1 1 d . . .
H57 H 0.8967 -0.1819 0.8286 0.064 Uiso 1 1 d R B .
C58 C 0.8818(6) -0.2370(4) 0.9019(4) 0.064(2) Uani 1 1 d . B .
H58 H 0.9485 -0.2365 0.9237 0.076 Uiso 1 1 d R C 1
C59 C 0.8037(19) -0.2776(8) 0.9162(12) 0.066(7) Uani 0.50 1 d P B 1
H59 H 0.8238 -0.3074 0.9465 0.079 Uiso 0.50 1 calc PR B 1
C60 C 0.7088(15) -0.2748(7) 0.8895(8) 0.052(4) Uani 0.50 1 d P B 1
H60 H 0.6597 -0.2996 0.9039 0.063 Uiso 0.50 1 calc PR B 1
C61 C 0.6810(13) -0.2381(7) 0.8429(7) 0.050(4) Uani 0.50 1 d P B 1
H61 H 0.6128 -0.2395 0.8208 0.061 Uiso 0.50 1 calc PR B 1
C62 C 0.6620(5) -0.0796(3) 0.8154(3) 0.0343(15) Uani 1 1 d . A .
H62A H 0.6397 -0.0924 0.8581 0.041 Uiso 1 1 calc R . .
H62B H 0.7233 -0.0558 0.8266 0.041 Uiso 1 1 calc R . .
C63 C 0.5770(4) -0.0448(2) 0.7766(3) 0.0262(12) Uani 1 1 d . . .
H63A H 0.5390 -0.0687 0.7416 0.031 Uiso 1 1 calc R A .
H63B H 0.6085 -0.0140 0.7536 0.031 Uiso 1 1 calc R . .
C59A C 0.8247(15) -0.2508(8) 0.9440(9) 0.047(5) Uani 0.50 1 d P B 2
H59A H 0.8507 -0.2721 0.9825 0.056 Uiso 0.50 1 calc PR B 2
C60A C 0.7231(14) -0.2348(9) 0.9339(11) 0.084(7) Uani 0.50 1 d P B 2
H60A H 0.6782 -0.2455 0.9649 0.101 Uiso 0.50 1 calc PR B 2
C61A C 0.6876(13) -0.2028(9) 0.8778(12) 0.083(7) Uani 0.50 1 d P B 2
H61A H 0.6170 -0.1941 0.8677 0.099 Uiso 0.50 1 calc PR B 2
Cl1S Cl 0.2860(2) 0.06670(10) 1.00060(10) 0.0764(7) Uani 1 1 d . . .
Cl2S Cl 0.2372(4) 0.11335(17) 0.87104(18) 0.0761(13) Uani 0.70 1 d P D 1
Cl3S Cl 0.3239(4) 0.17745(19) 0.9873(2) 0.1220(16) Uani 0.70 1 d P D 1
C1S C 0.3231(12) 0.1116(7) 0.9458(7) 0.065(4) Uani 0.70 1 d P D 1
H1S H 0.3934 0.1020 0.9359 0.078 Uiso 0.70 1 calc PR D 1
C2S C 0.6157(10) -0.0270(5) 0.5884(5) 0.107(4) Uani 1 1 d . . .
H2S1 H 0.5819 -0.0449 0.6235 0.160 Uiso 1 1 calc R . .
H2S2 H 0.6510 -0.0554 0.5648 0.160 Uiso 1 1 calc R . .
H2S3 H 0.5645 -0.0081 0.5564 0.160 Uiso 1 1 calc R . .
C3S C 0.6957(8) 0.0173(4) 0.6216(5) 0.084(3) Uani 1 1 d . . .
H3S1 H 0.7560 -0.0028 0.6446 0.101 Uiso 1 1 calc R E 1
H3S2 H 0.7190 0.0405 0.5856 0.101 Uiso 1 1 calc R E 1
O1S O 0.6580(5) 0.0516(3) 0.6667(3) 0.0694(16) Uani 1 1 d . F .
C5S C 0.6674(8) 0.1354(5) 0.7381(5) 0.061(3) Uani 0.70 1 d P F 1
H5S1 H 0.6124 0.1538 0.7085 0.091 Uiso 0.70 1 calc PR F 1
H5S2 H 0.7179 0.1634 0.7564 0.091 Uiso 0.70 1 calc PR F 1
H5S3 H 0.6390 0.1170 0.7752 0.091 Uiso 0.70 1 calc PR F 1
Cl5S Cl 0.1946(6) 0.0784(5) 0.8634(4) 0.070(3) Uani 0.30 1 d P D 2
Cl6S Cl 0.3429(10) 0.1644(3) 0.9198(7) 0.154(6) Uani 0.30 1 d P D 2
C4S C 0.7227(7) 0.0888(5) 0.6954(9) 0.146(7) Uani 1 1 d . . .
H4S1 H 0.7560 0.1080 0.6604 0.175 Uiso 1 1 calc R F 1
H4S2 H 0.7765 0.0694 0.7259 0.175 Uiso 1 1 calc R F 1
C1SA C 0.297(2) 0.0965(12) 0.9211(14) 0.038(7) Uani 0.30 1 d PU D 2
H1SA H 0.3543 0.0742 0.9059 0.046 Uiso 0.30 1 calc PR D 2
C56A C 0.756(2) -0.1839(9) 0.8374(13) 0.019(5) Uani 0.50 1 d P B 2
C5SA C 0.7804(16) 0.0664(9) 0.7763(11) 0.042(5) Uani 0.30 1 d PU F 2
H5S4 H 0.7275 0.0615 0.8058 0.063 Uiso 0.30 1 calc PR F 2
H5S5 H 0.8296 0.0947 0.7955 0.063 Uiso 0.30 1 calc PR F 2
H5S6 H 0.8158 0.0308 0.7721 0.063 Uiso 0.30 1 calc PR F 2
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C42 P1 C63 104.4(3) . . ?
C42 P1 C21 103.1(3) . . ?
C63 P1 C21 104.2(3) . . ?
C42 P1 Se1 113.69(18) . . ?
C63 P1 Se1 114.3(2) . . ?
C21 P1 Se1 115.76(19) . . ?
N2 P2 C20 105.4(3) . . ?
N2 P2 C8 115.3(3) . . ?
C20 P2 C8 107.0(3) . . ?
N2 P2 C14 115.5(3) . . ?
C20 P2 C14 105.0(3) . . ?
C8 P2 C14 107.8(3) . . ?
N3 P3 C29 116.8(3) . . ?
N3 P3 C35 116.3(3) . . ?
C29 P3 C35 106.9(3) . . ?
N3 P3 C41 104.6(2) . . ?
C29 P3 C41 105.5(3) . . ?
C35 P3 C41 105.6(2) . . ?
N4 P4 C56 109.4(9) . . ?
N4 P4 C62 105.0(3) . . ?
C56 P4 C62 111.0(8) . . ?
N4 P4 C50 117.7(3) . . ?
C56 P4 C50 106.8(11) . . ?
C62 P4 C50 106.8(3) . . ?
N4 P4 C56A 120.1(9) . . ?
C56 P4 C56A 13.4(12) . . ?
C62 P4 C56A 99.3(8) . . ?
C50 P4 C56A 105.6(10) . . ?
C43 N1 C1 108.5(4) . . ?
C43 N1 C22 107.8(4) . . ?
C1 N1 C22 110.6(4) . . ?
C7 N2 P2 130.8(4) . . ?
C28 N3 P3 133.3(4) . . ?
C49 N4 P4 132.7(4) . . ?
N1 C1 C2 111.5(4) . . ?
C3 C2 C7 118.6(5) . . ?
C3 C2 C1 119.6(5) . . ?
C7 C2 C1 121.8(5) . . ?
C2 C3 C4 122.5(6) . . ?
C5 C4 C3 118.4(6) . . ?
C6 C5 C4 120.7(5) . . ?
C5 C6 C7 121.9(6) . . ?
C6 C7 N2 124.9(5) . . ?
C6 C7 C2 118.0(5) . . ?
N2 C7 C2 117.1(5) . . ?
C9 C8 C13 119.5(5) . . ?
C9 C8 P2 116.1(4) . . ?
C13 C8 P2 124.4(5) . . ?
C8 C9 C10 120.9(6) . . ?
C11 C10 C9 119.4(6) . . ?
C10 C11 C12 120.6(6) . . ?
C13 C12 C11 120.4(6) . . ?
C12 C13 C8 119.2(6) . . ?
C15 C14 C19 120.0(6) . . ?
C15 C14 P2 117.7(5) . . ?
C19 C14 P2 122.3(5) . . ?
C14 C15 C16 120.7(7) . . ?
C17 C16 C15 119.7(7) . . ?
C16 C17 C18 121.5(7) . . ?
C17 C18 C19 119.3(7) . . ?
C14 C19 C18 118.9(6) . . ?
C21 C20 P2 110.6(4) . . ?
C20 C21 P1 114.8(4) . . ?
N1 C22 C23 113.1(5) . . ?
C24 C23 C28 118.5(5) . . ?
C24 C23 C22 121.5(5) . . ?
C28 C23 C22 120.0(5) . . ?
C23 C24 C25 122.2(5) . . ?
C26 C25 C24 119.2(5) . . ?
C27 C26 C25 120.7(5) . . ?
C26 C27 C28 121.0(5) . . ?
N3 C28 C27 124.3(5) . . ?
N3 C28 C23 117.4(5) . . ?
C27 C28 C23 118.3(5) . . ?
C34 C29 C30 117.1(6) . . ?
C34 C29 P3 125.1(5) . . ?
C30 C29 P3 117.8(5) . . ?
C29 C30 C31 120.7(7) . . ?
C32 C31 C30 121.0(7) . . ?
C31 C32 C33 118.6(7) . . ?
C32 C33 C34 121.6(6) . . ?
C29 C34 C33 120.6(6) . . ?
C40 C35 C36 118.5(5) . . ?
C40 C35 P3 118.1(4) . . ?
C36 C35 P3 123.3(4) . . ?
C37 C36 C35 120.2(6) . . ?
C38 C37 C36 120.6(6) . . ?
C37 C38 C39 119.9(6) . . ?
C40 C39 C38 120.6(6) . . ?
C39 C40 C35 120.2(6) . . ?
C42 C41 P3 109.5(4) . . ?
C41 C42 P1 115.0(4) . . ?
N1 C43 C44 114.0(4) . . ?
C45 C44 C49 120.0(5) . . ?
C45 C44 C43 119.5(5) . . ?
C49 C44 C43 120.4(5) . . ?
C44 C45 C46 121.4(6) . . ?
C47 C46 C45 119.5(6) . . ?
C48 C47 C46 120.3(6) . . ?
C47 C48 C49 121.5(6) . . ?
N4 C49 C44 118.6(5) . . ?
N4 C49 C48 124.1(5) . . ?
C44 C49 C48 117.2(5) . . ?
C51 C50 C55 117.9(6) . . ?
C51 C50 P4 119.8(5) . . ?
C55 C50 P4 122.4(5) . . ?
C50 C51 C52 120.9(6) . . ?
C53 C52 C51 120.0(7) . . ?
C52 C53 C54 121.2(7) . . ?
C55 C54 C53 119.4(7) . . ?
C54 C55 C50 120.5(6) . . ?
C61 C56 C57 116(2) . . ?
C61 C56 P4 121(2) . . ?
C57 C56 P4 123(2) . . ?
C56A C57 C58 123.4(14) . . ?
C56A C57 C56 17.5(17) . . ?
C58 C57 C56 121.8(14) . . ?
C59A C58 C57 121.0(10) . . ?
C59A C58 C59 36.2(9) . . ?
C57 C58 C59 113.8(11) . . ?
C60 C59 C58 123.2(16) . . ?
C59 C60 C61 119.8(16) . . ?
C60 C61 C56 124(2) . . ?
C63 C62 P4 112.3(4) . . ?
C62 C63 P1 114.8(4) . . ?
C58 C59A C60A 119.1(14) . . ?
C59A C60A C61A 119.3(14) . . ?
C56A C61A C60A 118.8(18) . . ?
C1S Cl1S C1SA 22.1(8) . . ?
Cl1S C1S Cl2S 111.6(9) . . ?
Cl1S C1S Cl3S 104.2(7) . . ?
Cl2S C1S Cl3S 109.9(9) . . ?
O1S C3S C2S 113.6(8) . . ?
C4S O1S C3S 115.1(9) . . ?
O1S C4S C5S 112.5(8) . . ?
O1S C4S C5SA 111.9(11) . . ?
C5S C4S C5SA 83.8(12) . . ?
Cl5S C1SA Cl6S 118.0(18) . . ?
Cl5S C1SA Cl1S 110.6(15) . . ?
Cl6S C1SA Cl1S 117.5(17) . . ?
C57 C56A C61A 118(2) . . ?
C57 C56A P4 130(2) . . ?
C61A C56A P4 112(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 P1 2.1096(14) . ?
P1 C42 1.809(5) . ?
P1 C63 1.816(5) . ?
P1 C21 1.822(5) . ?
P2 N2 1.563(5) . ?
P2 C20 1.823(5) . ?
P2 C8 1.824(5) . ?
P2 C14 1.841(6) . ?
P3 N3 1.564(5) . ?
P3 C29 1.810(6) . ?
P3 C35 1.815(6) . ?
P3 C41 1.817(5) . ?
P4 N4 1.551(5) . ?
P4 C56 1.82(3) . ?
P4 C62 1.829(6) . ?
P4 C50 1.833(6) . ?
P4 C56A 1.84(3) . ?
N1 C43 1.469(7) . ?
N1 C1 1.486(7) . ?
N1 C22 1.492(7) . ?
N2 C7 1.402(7) . ?
N3 C28 1.392(7) . ?
N4 C49 1.386(7) . ?
C1 C2 1.501(8) . ?
C2 C3 1.384(8) . ?
C2 C7 1.414(8) . ?
C3 C4 1.394(8) . ?
C4 C5 1.372(9) . ?
C5 C6 1.368(8) . ?
C6 C7 1.401(8) . ?
C8 C9 1.388(8) . ?
C8 C13 1.391(8) . ?
C9 C10 1.393(8) . ?
C10 C11 1.362(9) . ?
C11 C12 1.391(10) . ?
C12 C13 1.390(9) . ?
C14 C15 1.368(9) . ?
C14 C19 1.394(9) . ?
C15 C16 1.376(9) . ?
C16 C17 1.359(10) . ?
C17 C18 1.370(10) . ?
C18 C19 1.402(9) . ?
C20 C21 1.528(8) . ?
C22 C23 1.499(8) . ?
C23 C24 1.380(8) . ?
C23 C28 1.419(7) . ?
C24 C25 1.382(8) . ?
C25 C26 1.370(8) . ?
C26 C27 1.370(8) . ?
C27 C28 1.408(7) . ?
C29 C34 1.373(8) . ?
C29 C30 1.373(9) . ?
C30 C31 1.393(10) . ?
C31 C32 1.340(11) . ?
C32 C33 1.342(10) . ?
C33 C34 1.383(8) . ?
C35 C40 1.390(8) . ?
C35 C36 1.403(8) . ?
C36 C37 1.378(9) . ?
C37 C38 1.358(9) . ?
C38 C39 1.384(9) . ?
C39 C40 1.371(9) . ?
C41 C42 1.544(7) . ?
C43 C44 1.519(8) . ?
C44 C45 1.379(8) . ?
C44 C49 1.409(8) . ?
C45 C46 1.382(8) . ?
C46 C47 1.376(9) . ?
C47 C48 1.369(9) . ?
C48 C49 1.413(8) . ?
C50 C51 1.359(9) . ?
C50 C55 1.443(9) . ?
C51 C52 1.436(9) . ?
C52 C53 1.328(10) . ?
C53 C54 1.409(10) . ?
C54 C55 1.374(9) . ?
C56 C61 1.39(3) . ?
C56 C57 1.40(3) . ?
C57 C56A 1.28(3) . ?
C57 C58 1.375(10) . ?
C58 C59A 1.249(18) . ?
C58 C59 1.47(2) . ?
C59 C60 1.30(3) . ?
C60 C61 1.30(2) . ?
C62 C63 1.524(8) . ?
C59A C60A 1.38(2) . ?
C60A C61A 1.39(2) . ?
C61A C56A 1.37(4) . ?
Cl1S C1S 1.656(15) . ?
Cl1S C1SA 1.77(3) . ?
Cl2S C1S 1.758(14) . ?
Cl3S C1S 1.781(16) . ?
C2S C3S 1.579(15) . ?
C3S O1S 1.364(10) . ?
O1S C4S 1.312(13) . ?
C5S C4S 1.635(18) . ?
Cl5S C1SA 1.72(3) . ?
Cl6S C1SA 1.73(3) . ?
C4S C5SA 1.78(2) . ?
