# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
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#  except for the purpose of generating routine backup copies 
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data_t08
_database_code_depnum_ccdc_archive 'CCDC 921657'
_audit_creation_method           
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H98 Cu2 N4 O2 S2 Si2'
_chemical_formula_weight         1298.92
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'
Si Si 0.0817 0.0704 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
_cell_length_a                   25.8234(12)
_cell_length_b                   16.4939(5)
_cell_length_c                   18.2042(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.278(6)
_cell_angle_gamma                90.00
_cell_volume                     6952.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7704
_cell_measurement_theta_min      3.2299
_cell_measurement_theta_max      32.6089
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2768
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8955
_exptl_absorpt_correction_T_max  0.9492
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 16.3031
_diffrn_standards_number         38240
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24024
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.24
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6127
_reflns_number_gt                5264
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0349P)^2^+7.8969P] where P=(Fo^2^+2Fc^2^)/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_extinction_coef       ?
_refine_ls_number_reflns         6127
_refine_ls_number_parameters     390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.0942
_refine_ls_wR_factor_gt          0.0900
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.71883(8) 0.19561(11) 0.08846(10) 0.0200(4) Uani 1 1 d . . .
S1 S 0.77354(3) 0.08667(4) -0.00249(4) 0.01909(16) Uani 1 1 d . . .
Si1 Si 0.73190(3) 0.10718(4) 0.06967(4) 0.01320(16) Uani 1 1 d . . .
Cu1 Cu 0.773256(13) 0.20698(2) -0.045198(19) 0.01820(10) Uani 1 1 d . . .
C1 C 0.76973(12) -0.00770(18) 0.29116(15) 0.0238(6) Uani 1 1 d . . .
H1A H 0.8001 -0.0462 0.2964 0.036 Uiso 1 1 calc R . .
H1B H 0.7423 -0.0343 0.3071 0.036 Uiso 1 1 calc R . .
H1C H 0.7871 0.0390 0.3269 0.036 Uiso 1 1 calc R . .
C2 C 0.73862(11) 0.02040(16) 0.20396(14) 0.0159(6) Uani 1 1 d . . .
C3 C 0.67908(11) 0.00674(16) 0.16229(15) 0.0193(6) Uani 1 1 d . . .
H3 H 0.6601 -0.0095 0.1943 0.023 Uiso 1 1 calc R . .
C4 C 0.64502(11) 0.01471(16) 0.07837(15) 0.0180(6) Uani 1 1 d . . .
C5 C 0.58418(12) -0.0173(2) 0.04348(17) 0.0302(7) Uani 1 1 d . . .
H5A H 0.5600 0.0204 0.0565 0.045 Uiso 1 1 calc R . .
H5B H 0.5841 -0.0705 0.0674 0.045 Uiso 1 1 calc R . .
H5C H 0.5688 -0.0225 -0.0161 0.045 Uiso 1 1 calc R . .
C11 C 0.83099(10) 0.06258(16) 0.21241(14) 0.0164(6) Uani 1 1 d . . .
C12 C 0.85520(11) 0.12788(17) 0.26618(15) 0.0198(6) Uani 1 1 d . . .
C13 C 0.91558(12) 0.13123(19) 0.30893(16) 0.0274(7) Uani 1 1 d . . .
H13 H 0.9332 0.1748 0.3457 0.033 Uiso 1 1 calc R . .
C14 C 0.94969(12) 0.0728(2) 0.29869(18) 0.0320(7) Uani 1 1 d . . .
H14 H 0.9905 0.0759 0.3288 0.038 Uiso 1 1 calc R . .
C15 C 0.92476(12) 0.00943(19) 0.24464(17) 0.0283(7) Uani 1 1 d . . .
H15 H 0.9489 -0.0306 0.2381 0.034 Uiso 1 1 calc R . .
C16 C 0.86499(11) 0.00302(17) 0.19959(15) 0.0201(6) Uani 1 1 d . . .
C21 C 0.63316(10) 0.04148(16) -0.05979(14) 0.0164(6) Uani 1 1 d . . .
C22 C 0.64072(11) -0.02915(17) -0.09661(15) 0.0201(6) Uani 1 1 d . . .
C23 C 0.61306(12) -0.03388(19) -0.18194(16) 0.0271(7) Uani 1 1 d . . .
H23 H 0.6171 -0.0815 -0.2084 0.033 Uiso 1 1 calc R . .
C24 C 0.57996(12) 0.0296(2) -0.22843(16) 0.0299(7) Uani 1 1 d . . .
H24 H 0.5618 0.0257 -0.2865 0.036 Uiso 1 1 calc R . .
C25 C 0.57322(12) 0.09831(19) -0.19100(16) 0.0260(7) Uani 1 1 d . . .
H25 H 0.5507 0.1417 -0.2240 0.031 Uiso 1 1 calc R . .
C26 C 0.59856(10) 0.10621(17) -0.10571(15) 0.0183(6) Uani 1 1 d . . .
C38 C 0.83338(15) 0.2007(2) 0.37187(19) 0.0431(9) Uani 1 1 d . . .
H38A H 0.8297 0.1470 0.3922 0.065 Uiso 1 1 calc R . .
H38B H 0.8062 0.2383 0.3781 0.065 Uiso 1 1 calc R . .
H38C H 0.8729 0.2207 0.4033 0.065 Uiso 1 1 calc R . .
C36 C 0.81981(12) 0.19460(18) 0.28085(16) 0.0262(7) Uani 1 1 d . . .
H36 H 0.7779 0.1812 0.2488 0.031 Uiso 1 1 calc R . .
C37 C 0.83094(14) 0.27714(19) 0.2523(2) 0.0367(8) Uani 1 1 d . . .
H37A H 0.8714 0.2926 0.2852 0.055 Uiso 1 1 calc R . .
H37B H 0.8057 0.3179 0.2588 0.055 Uiso 1 1 calc R . .
H37C H 0.8229 0.2738 0.1944 0.055 Uiso 1 1 calc R . .
C34 C 0.87407(14) -0.0855(2) 0.09199(19) 0.0351(8) Uani 1 1 d . . .
H34A H 0.8790 -0.0358 0.0662 0.053 Uiso 1 1 calc R . .
H34B H 0.8535 -0.1260 0.0496 0.053 Uiso 1 1 calc R . .
H34C H 0.9121 -0.1067 0.1298 0.053 Uiso 1 1 calc R . .
C33 C 0.83906(12) -0.06656(17) 0.13955(16) 0.0215(6) Uani 1 1 d . . .
H33 H 0.7996 -0.0493 0.0987 0.026 Uiso 1 1 calc R . .
C35 C 0.83205(16) -0.1438(2) 0.18103(19) 0.0406(8) Uani 1 1 d . . .
H35A H 0.8701 -0.1628 0.2210 0.061 Uiso 1 1 calc R . .
H35B H 0.8135 -0.1858 0.1396 0.061 Uiso 1 1 calc R . .
H35C H 0.8081 -0.1321 0.2091 0.061 Uiso 1 1 calc R . .
C31 C 0.63500(15) -0.1744(2) -0.0596(2) 0.0394(8) Uani 1 1 d . . .
H31A H 0.6057 -0.1594 -0.0416 0.059 Uiso 1 1 calc R . .
H31B H 0.6576 -0.2204 -0.0270 0.059 Uiso 1 1 calc R . .
H31C H 0.6160 -0.1898 -0.1176 0.059 Uiso 1 1 calc R . .
C30 C 0.67519(13) -0.10212(17) -0.04823(17) 0.0264(7) Uani 1 1 d . . .
H30 H 0.6940 -0.0873 0.0112 0.032 Uiso 1 1 calc R . .
C32 C 0.72265(13) -0.12625(19) -0.07276(19) 0.0322(7) Uani 1 1 d . . .
H32A H 0.7051 -0.1421 -0.1306 0.048 Uiso 1 1 calc R . .
H32B H 0.7447 -0.1720 -0.0390 0.048 Uiso 1 1 calc R . .
H32C H 0.7486 -0.0801 -0.0644 0.048 Uiso 1 1 calc R . .
C28 C 0.59147(14) 0.25986(19) -0.10652(18) 0.0358(8) Uani 1 1 d . . .
H28A H 0.6297 0.2617 -0.1057 0.054 Uiso 1 1 calc R . .
H28B H 0.5874 0.3058 -0.0753 0.054 Uiso 1 1 calc R . .
H28C H 0.5615 0.2629 -0.1633 0.054 Uiso 1 1 calc R . .
C27 C 0.58507(11) 0.18082(17) -0.06801(16) 0.0219(6) Uani 1 1 d . . .
H27 H 0.6129 0.1821 -0.0086 0.026 Uiso 1 1 calc R . .
C29 C 0.52378(12) 0.1744(2) -0.07442(19) 0.0346(8) Uani 1 1 d . . .
H29A H 0.4955 0.1746 -0.1322 0.052 Uiso 1 1 calc R . .
H29B H 0.5166 0.2207 -0.0464 0.052 Uiso 1 1 calc R . .
H29C H 0.5202 0.1239 -0.0487 0.052 Uiso 1 1 calc R . .
N2 N 0.76805(8) 0.05551(13) 0.16707(12) 0.0135(4) Uani 1 1 d . . .
N1 N 0.66537(9) 0.04898(13) 0.02937(12) 0.0154(5) Uani 1 1 d . . .
C51 C 0.56905(13) 0.3549(2) 0.08504(18) 0.0367(8) Uani 1 1 d . . .
C52 C 0.60835(14) 0.2919(2) 0.11015(19) 0.0428(9) Uani 1 1 d . . .
H52 H 0.6431 0.2970 0.1046 0.051 Uiso 1 1 calc R . .
C53 C 0.59833(17) 0.2221(3) 0.1430(2) 0.0518(10) Uani 1 1 d . . .
H53 H 0.6261 0.1796 0.1596 0.062 Uiso 1 1 calc R . .
C54 C 0.54859(18) 0.2132(2) 0.1519(2) 0.0567(10) Uani 1 1 d . . .
H54 H 0.5415 0.1650 0.1746 0.068 Uiso 1 1 calc R . .
C55 C 0.50890(17) 0.2760(3) 0.1270(3) 0.0585(11) Uani 1 1 d . . .
H55 H 0.4743 0.2708 0.1328 0.070 Uiso 1 1 calc R . .
C56 C 0.51881(14) 0.3454(2) 0.0943(2) 0.0453(9) Uani 1 1 d . . .
H56 H 0.4910 0.3878 0.0777 0.054 Uiso 1 1 calc R . .
C57 C 0.57964(16) 0.4313(2) 0.0489(2) 0.0518(10) Uani 1 1 d . . .
H57A H 0.6141 0.4245 0.0398 0.078 Uiso 1 1 calc R . .
H57B H 0.5856 0.4765 0.0866 0.078 Uiso 1 1 calc R . .
H57C H 0.5462 0.4426 -0.0035 0.078 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0234(10) 0.0169(10) 0.0226(10) 0.0018(8) 0.0127(8) -0.0007(8)
S1 0.0240(4) 0.0166(4) 0.0229(3) 0.0028(3) 0.0160(3) 0.0015(3)
Si1 0.0141(3) 0.0127(4) 0.0141(3) 0.0016(3) 0.0074(3) 0.0001(3)
Cu1 0.02126(18) 0.01487(18) 0.02152(18) 0.00315(13) 0.01226(14) 0.00106(15)
C1 0.0249(15) 0.0297(17) 0.0176(14) 0.0030(12) 0.0101(12) -0.0025(13)
C2 0.0222(14) 0.0137(14) 0.0145(12) -0.0015(10) 0.0105(11) -0.0001(12)
C3 0.0216(14) 0.0216(15) 0.0197(13) 0.0006(11) 0.0135(12) -0.0042(12)
C4 0.0170(13) 0.0187(15) 0.0216(14) -0.0017(11) 0.0115(11) -0.0016(12)
C5 0.0196(15) 0.045(2) 0.0275(15) 0.0014(14) 0.0121(13) -0.0100(14)
C11 0.0140(13) 0.0203(15) 0.0144(12) 0.0040(10) 0.0059(11) -0.0015(12)
C12 0.0191(14) 0.0240(16) 0.0178(13) 0.0010(11) 0.0095(11) -0.0039(12)
C13 0.0238(15) 0.0329(18) 0.0233(15) -0.0041(12) 0.0083(13) -0.0094(14)
C14 0.0150(14) 0.042(2) 0.0313(16) 0.0041(14) 0.0037(13) -0.0032(14)
C15 0.0184(14) 0.0343(18) 0.0315(16) 0.0023(13) 0.0104(13) 0.0068(14)
C16 0.0202(14) 0.0216(16) 0.0183(13) 0.0051(11) 0.0083(11) 0.0022(12)
C21 0.0133(13) 0.0220(15) 0.0143(12) -0.0035(11) 0.0064(10) -0.0049(12)
C22 0.0175(13) 0.0233(16) 0.0204(13) -0.0011(11) 0.0093(11) -0.0025(12)
C23 0.0293(16) 0.0310(18) 0.0235(15) -0.0107(13) 0.0140(13) -0.0047(14)
C24 0.0250(16) 0.047(2) 0.0145(14) -0.0050(13) 0.0061(12) 0.0020(15)
C25 0.0220(15) 0.0327(18) 0.0187(14) 0.0022(12) 0.0049(12) 0.0041(14)
C26 0.0118(13) 0.0240(16) 0.0174(13) -0.0001(11) 0.0049(11) -0.0015(12)
C38 0.050(2) 0.052(2) 0.0357(18) -0.0189(16) 0.0263(17) -0.0110(19)
C36 0.0263(15) 0.0295(17) 0.0238(15) -0.0117(12) 0.0120(13) -0.0067(14)
C37 0.0400(19) 0.0246(18) 0.0429(19) -0.0092(14) 0.0160(16) -0.0042(15)
C34 0.0371(18) 0.037(2) 0.0383(18) -0.0044(15) 0.0233(15) 0.0080(16)
C33 0.0214(14) 0.0192(15) 0.0243(14) 0.0012(11) 0.0105(12) 0.0067(12)
C35 0.064(2) 0.0256(18) 0.0379(18) -0.0012(14) 0.0274(18) -0.0066(17)
C31 0.052(2) 0.0263(18) 0.050(2) 0.0013(15) 0.0308(18) -0.0027(17)
C30 0.0361(17) 0.0179(16) 0.0257(15) -0.0042(12) 0.0140(13) 0.0008(14)
C32 0.0344(18) 0.0241(17) 0.0385(17) -0.0036(14) 0.0166(15) 0.0045(15)
C28 0.0427(19) 0.0273(18) 0.0322(17) 0.0021(13) 0.0119(15) 0.0069(16)
C27 0.0169(14) 0.0265(16) 0.0176(13) -0.0009(11) 0.0032(11) 0.0041(12)
C29 0.0230(16) 0.043(2) 0.0354(17) -0.0103(15) 0.0109(14) 0.0057(15)
N2 0.0134(11) 0.0123(11) 0.0147(10) -0.0005(8) 0.0062(9) -0.0006(9)
N1 0.0155(11) 0.0171(12) 0.0151(11) 0.0007(9) 0.0082(9) -0.0011(10)
C51 0.0295(17) 0.046(2) 0.0325(17) -0.0178(15) 0.0121(14) -0.0047(16)
C52 0.0287(17) 0.066(3) 0.0288(17) -0.0210(17) 0.0086(14) 0.0074(19)
C53 0.053(2) 0.053(3) 0.0343(19) -0.0144(18) 0.0052(17) 0.024(2)
C54 0.067(3) 0.039(2) 0.057(2) -0.0033(19) 0.023(2) -0.002(2)
C55 0.044(2) 0.050(3) 0.089(3) -0.004(2) 0.036(2) -0.006(2)
C56 0.0300(18) 0.039(2) 0.069(2) -0.0034(18) 0.0234(18) 0.0050(17)
C57 0.050(2) 0.062(3) 0.047(2) -0.0067(19) 0.0242(19) -0.007(2)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 Si1 1.5686(19) . ?
O1 Cu1 1.8400(18) 7_655 ?
S1 Si1 2.0609(9) . ?
S1 Cu1 2.1299(7) . ?
Si1 N2 1.810(2) . ?
Si1 N1 1.815(2) . ?
Cu1 O1 1.8400(18) 7_655 ?
Cu1 Cu1 2.8134(6) 7_655 ?
C1 C2 1.500(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N2 1.348(3) . ?
C2 C3 1.399(4) . ?
C3 C4 1.391(4) . ?
C3 H3 0.9500 . ?
C4 N1 1.344(3) . ?
C4 C5 1.505(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C11 C12 1.403(4) . ?
C11 C16 1.404(4) . ?
C11 N2 1.466(3) . ?
C12 C13 1.402(4) . ?
C12 C36 1.528(4) . ?
C13 C14 1.373(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(4) . ?
C15 H15 0.9500 . ?
C16 C33 1.521(4) . ?
C21 C22 1.400(4) . ?
C21 C26 1.406(4) . ?
C21 N1 1.465(3) . ?
C22 C23 1.395(4) . ?
C22 C30 1.524(4) . ?
C23 C24 1.379(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.523(4) . ?
C38 C36 1.538(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C36 C37 1.530(4) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C34 C33 1.535(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C33 C35 1.532(4) . ?
C33 H33 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C31 C30 1.534(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 C32 1.531(4) . ?
C30 H30 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C28 C27 1.524(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 C29 1.538(4) . ?
C27 H27 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C51 C52 1.381(5) . ?
C51 C56 1.389(4) . ?
C51 C57 1.502(5) . ?
C52 C53 1.374(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.372(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.386(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.366(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si1 O1 Cu1 130.03(10) . 7_655 ?
Si1 S1 Cu1 99.28(3) . . ?
O1 Si1 N2 106.96(10) . . ?
O1 Si1 N1 108.87(10) . . ?
N2 Si1 N1 97.60(9) . . ?
O1 Si1 S1 120.99(7) . . ?
N2 Si1 S1 111.02(7) . . ?
N1 Si1 S1 108.85(7) . . ?
O1 Cu1 S1 170.60(6) 7_655 . ?
O1 Cu1 Cu1 88.10(6) 7_655 7_655 ?
S1 Cu1 Cu1 100.95(2) . 7_655 ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 C3 121.7(2) . . ?
N2 C2 C1 120.3(2) . . ?
C3 C2 C1 118.0(2) . . ?
C4 C3 C2 126.1(2) . . ?
C4 C3 H3 117.0 . . ?
C2 C3 H3 117.0 . . ?
N1 C4 C3 121.7(2) . . ?
N1 C4 C5 120.6(2) . . ?
C3 C4 C5 117.7(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C12 C11 C16 122.3(2) . . ?
C12 C11 N2 119.7(2) . . ?
C16 C11 N2 118.0(2) . . ?
C13 C12 C11 117.4(2) . . ?
C13 C12 C36 118.6(2) . . ?
C11 C12 C36 124.0(2) . . ?
C14 C13 C12 121.3(3) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 121.4(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C11 117.4(3) . . ?
C15 C16 C33 120.0(2) . . ?
C11 C16 C33 122.6(2) . . ?
C22 C21 C26 122.3(2) . . ?
C22 C21 N1 118.0(2) . . ?
C26 C21 N1 119.6(2) . . ?
C23 C22 C21 117.9(3) . . ?
C23 C22 C30 118.6(3) . . ?
C21 C22 C30 123.4(2) . . ?
C24 C23 C22 120.9(3) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 121.9(3) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C21 116.8(2) . . ?
C25 C26 C27 119.2(2) . . ?
C21 C26 C27 123.9(2) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C12 C36 C37 111.4(2) . . ?
C12 C36 C38 111.5(3) . . ?
C37 C36 C38 108.7(3) . . ?
C12 C36 H36 108.4 . . ?
C37 C36 H36 108.4 . . ?
C38 C36 H36 108.4 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C16 C33 C35 112.6(2) . . ?
C16 C33 C34 112.1(2) . . ?
C35 C33 C34 109.7(2) . . ?
C16 C33 H33 107.4 . . ?
C35 C33 H33 107.4 . . ?
C34 C33 H33 107.4 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C22 C30 C32 112.0(2) . . ?
C22 C30 C31 110.4(2) . . ?
C32 C30 C31 109.8(2) . . ?
C22 C30 H30 108.2 . . ?
C32 C30 H30 108.2 . . ?
C31 C30 H30 108.2 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C27 C28 113.0(2) . . ?
C26 C27 C29 110.1(2) . . ?
C28 C27 C29 110.0(2) . . ?
C26 C27 H27 107.9 . . ?
C28 C27 H27 107.9 . . ?
C29 C27 H27 107.9 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C2 N2 C11 118.9(2) . . ?
C2 N2 Si1 122.04(17) . . ?
C11 N2 Si1 118.46(15) . . ?
C4 N1 C21 120.2(2) . . ?
C4 N1 Si1 122.16(17) . . ?
C21 N1 Si1 117.65(16) . . ?
C52 C51 C56 117.7(3) . . ?
C52 C51 C57 121.7(3) . . ?
C56 C51 C57 120.6(3) . . ?
C53 C52 C51 121.5(3) . . ?
C53 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
C54 C53 C52 120.5(4) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 118.5(4) . . ?
C53 C54 H54 120.8 . . ?
C55 C54 H54 120.8 . . ?
C56 C55 C54 121.0(4) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
C55 C56 C51 120.8(4) . . ?
C55 C56 H56 119.6 . . ?
C51 C56 H56 119.6 . . ?
C51 C57 H57A 109.5 . . ?
C51 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C51 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.058


data_t34
_database_code_depnum_ccdc_archive 'CCDC 921658'
_audit_creation_method           
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H59 N4 O Se Si'
_chemical_formula_weight         706.95
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'
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'
_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   10.6226(7)
_cell_length_b                   13.2004(7)
_cell_length_c                   14.9165(8)
_cell_angle_alpha                76.004(4)
_cell_angle_beta                 75.594(5)
_cell_angle_gamma                73.587(5)
_cell_volume                     1909.89(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4412
_cell_measurement_theta_min      3.2701
_cell_measurement_theta_max      32.4090
_exptl_crystal_description       rhomb
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             754
_exptl_absorpt_coefficient_mu    1.049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7578
_exptl_absorpt_correction_T_max  0.8934
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 16.3031
_diffrn_standards_number         21029
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13417
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.28
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6708
_reflns_number_gt                5828
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0276P)^2^+0.6580P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6708
_refine_ls_number_parameters     431
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0788
_refine_ls_wR_factor_gt          0.0755
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.37994(17) 0.11744(13) 0.15611(11) 0.0199(4) Uani 1 1 d D . .
H1 H 0.458(3) 0.093(2) 0.1405(18) 0.030 Uiso 1 1 d D . .
Se1 Se 0.48070(3) 0.26242(2) 0.260258(16) 0.02012(8) Uani 1 1 d . . .
Si1 Si 0.33397(7) 0.20917(5) 0.22046(4) 0.01451(15) Uani 1 1 d . . .
N1 N 0.21444(19) 0.31267(14) 0.15949(12) 0.0151(4) Uani 1 1 d . . .
N2 N 0.21223(19) 0.15790(14) 0.31783(12) 0.0155(4) Uani 1 1 d . . .
N3 N 0.6456(2) 0.04054(17) 1.08224(15) 0.0300(5) Uani 1 1 d . . .
N4 N 0.9635(2) 0.10340(18) 0.86149(15) 0.0339(6) Uani 1 1 d . . .
C1 C 0.0070(3) 0.3735(2) 0.09444(16) 0.0252(6) Uani 1 1 d . . .
H1A H 0.0050 0.4484 0.0936 0.038 Uiso 1 1 calc R . .
H1B H -0.0842 0.3628 0.1143 0.038 Uiso 1 1 calc R . .
H1C H 0.0448 0.3569 0.0312 0.038 Uiso 1 1 calc R . .
C2 C 0.0921(2) 0.30021(18) 0.16255(15) 0.0177(5) Uani 1 1 d . . .
C3 C 0.0371(2) 0.22249(18) 0.22960(15) 0.0192(5) Uani 1 1 d . . .
H3 H -0.0426 0.2100 0.2210 0.023 Uiso 1 1 calc R . .
C4 C 0.0893(2) 0.16171(18) 0.30796(15) 0.0170(5) Uani 1 1 d . . .
C5 C 0.0004(3) 0.1015(2) 0.38472(16) 0.0253(6) Uani 1 1 d . . .
H5A H 0.0405 0.0242 0.3912 0.038 Uiso 1 1 calc R . .
H5B H -0.0878 0.1170 0.3684 0.038 Uiso 1 1 calc R . .
H5C H -0.0093 0.1243 0.4444 0.038 Uiso 1 1 calc R . .
C6 C 0.2563(2) 0.40613(18) 0.09629(15) 0.0164(5) Uani 1 1 d . . .
C7 C 0.3110(2) 0.40217(18) 0.00079(15) 0.0171(5) Uani 1 1 d . . .
C8 C 0.3479(3) 0.49419(19) -0.05664(16) 0.0215(6) Uani 1 1 d . . .
H8 H 0.3868 0.4933 -0.1212 0.026 Uiso 1 1 calc R . .
C9 C 0.3291(3) 0.58572(19) -0.02176(16) 0.0228(6) Uani 1 1 d . . .
H9 H 0.3538 0.6475 -0.0623 0.027 Uiso 1 1 calc R . .
C10 C 0.2743(2) 0.58787(19) 0.07251(16) 0.0215(6) Uani 1 1 d . . .
H10 H 0.2609 0.6519 0.0956 0.026 Uiso 1 1 calc R . .
C11 C 0.2384(2) 0.49874(19) 0.13421(15) 0.0188(5) Uani 1 1 d . . .
C12 C 0.1858(3) 0.50040(19) 0.23859(16) 0.0225(6) Uani 1 1 d . . .
H12 H 0.2207 0.4268 0.2734 0.027 Uiso 1 1 calc R . .
C13 C 0.2369(3) 0.5786(2) 0.27355(18) 0.0360(7) Uani 1 1 d . . .
H13A H 0.3345 0.5650 0.2541 0.054 Uiso 1 1 calc R . .
H13B H 0.2125 0.5682 0.3424 0.054 Uiso 1 1 calc R . .
H13C H 0.1965 0.6526 0.2465 0.054 Uiso 1 1 calc R . .
C14 C 0.0332(3) 0.5239(2) 0.26520(18) 0.0328(7) Uani 1 1 d . . .
H14A H -0.0050 0.5956 0.2322 0.049 Uiso 1 1 calc R . .
H14B H 0.0052 0.5210 0.3334 0.049 Uiso 1 1 calc R . .
H14C H 0.0017 0.4702 0.2471 0.049 Uiso 1 1 calc R . .
C15 C 0.3345(2) 0.30324(19) -0.04192(15) 0.0198(5) Uani 1 1 d . . .
H15 H 0.2956 0.2480 0.0072 0.024 Uiso 1 1 calc R . .
C16 C 0.2668(3) 0.3279(2) -0.12725(17) 0.0294(6) Uani 1 1 d . . .
H16A H 0.1707 0.3580 -0.1084 0.044 Uiso 1 1 calc R . .
H16B H 0.2804 0.2614 -0.1505 0.044 Uiso 1 1 calc R . .
H16C H 0.3061 0.3799 -0.1772 0.044 Uiso 1 1 calc R . .
C17 C 0.4844(3) 0.2563(2) -0.07089(17) 0.0274(6) Uani 1 1 d . . .
H17A H 0.5236 0.3078 -0.1215 0.041 Uiso 1 1 calc R . .
H17B H 0.4984 0.1892 -0.0932 0.041 Uiso 1 1 calc R . .
H17C H 0.5273 0.2418 -0.0166 0.041 Uiso 1 1 calc R . .
C18 C 0.2551(2) 0.10009(18) 0.40600(15) 0.0172(5) Uani 1 1 d . . .
C19 C 0.3128(2) -0.01063(19) 0.41666(15) 0.0191(5) Uani 1 1 d . . .
C20 C 0.3513(3) -0.0633(2) 0.50268(16) 0.0242(6) Uani 1 1 d . . .
H20 H 0.3920 -0.1380 0.5114 0.029 Uiso 1 1 calc R . .
C21 C 0.3311(3) -0.0085(2) 0.57496(16) 0.0264(6) Uani 1 1 d . . .
H21 H 0.3567 -0.0456 0.6331 0.032 Uiso 1 1 calc R . .
C22 C 0.2737(3) 0.1000(2) 0.56252(16) 0.0252(6) Uani 1 1 d . . .
H22 H 0.2598 0.1368 0.6129 0.030 Uiso 1 1 calc R . .
C23 C 0.2356(2) 0.15766(19) 0.47843(15) 0.0196(5) Uani 1 1 d . . .
C24 C 0.1745(3) 0.27810(19) 0.46745(16) 0.0240(6) Uani 1 1 d . . .
H24 H 0.1731 0.3066 0.3991 0.029 Uiso 1 1 calc R . .
C25 C 0.2579(3) 0.3370(2) 0.4971(2) 0.0428(8) Uani 1 1 d . . .
H25A H 0.2578 0.3131 0.5647 0.064 Uiso 1 1 calc R . .
H25B H 0.2193 0.4146 0.4841 0.064 Uiso 1 1 calc R . .
H25C H 0.3499 0.3211 0.4616 0.064 Uiso 1 1 calc R . .
C26 C 0.0301(3) 0.3035(2) 0.5214(2) 0.0393(7) Uani 1 1 d . . .
H26A H -0.0244 0.2704 0.4981 0.059 Uiso 1 1 calc R . .
H26B H -0.0058 0.3815 0.5120 0.059 Uiso 1 1 calc R . .
H26C H 0.0277 0.2747 0.5887 0.059 Uiso 1 1 calc R . .
C27 C 0.3369(3) -0.07570(19) 0.33972(16) 0.0226(6) Uani 1 1 d . . .
H27 H 0.2976 -0.0270 0.2858 0.027 Uiso 1 1 calc R . .
C28 C 0.4858(3) -0.1173(2) 0.30381(19) 0.0353(7) Uani 1 1 d . . .
H28A H 0.5282 -0.0565 0.2795 0.053 Uiso 1 1 calc R . .
H28B H 0.4981 -0.1569 0.2533 0.053 Uiso 1 1 calc R . .
H28C H 0.5268 -0.1651 0.3555 0.053 Uiso 1 1 calc R . .
C29 C 0.2676(3) -0.1698(2) 0.37372(19) 0.0376(7) Uani 1 1 d . . .
H29A H 0.3051 -0.2193 0.4263 0.056 Uiso 1 1 calc R . .
H29B H 0.2822 -0.2080 0.3219 0.056 Uiso 1 1 calc R . .
H29C H 0.1714 -0.1420 0.3946 0.056 Uiso 1 1 calc R . .
C30 C 0.7268(3) 0.1000(2) 1.08675(18) 0.0301(6) Uani 1 1 d . . .
H30 H 0.7089 0.1297 1.1418 0.036 Uiso 1 1 calc R . .
C31 C 0.8335(3) 0.1210(2) 1.01788(18) 0.0275(6) Uani 1 1 d . . .
H31 H 0.8870 0.1634 1.0265 0.033 Uiso 1 1 calc R . .
C32 C 0.8640(3) 0.07942(19) 0.93402(17) 0.0232(6) Uani 1 1 d . . .
C33 C 0.7816(3) 0.0139(2) 0.93066(17) 0.0258(6) Uani 1 1 d . . .
H33 H 0.7980 -0.0193 0.8777 0.031 Uiso 1 1 calc R . .
C34 C 0.6776(3) -0.0018(2) 1.00417(18) 0.0271(6) Uani 1 1 d . . .
H34 H 0.6240 -0.0462 0.9993 0.032 Uiso 1 1 calc R . .
C35 C 1.0499(3) 0.1671(2) 0.8693(2) 0.0373(7) Uani 1 1 d . . .
H35A H 0.9953 0.2357 0.8862 0.056 Uiso 1 1 calc R . .
H35B H 1.1108 0.1806 0.8089 0.056 Uiso 1 1 calc R . .
H35C H 1.1019 0.1281 0.9182 0.056 Uiso 1 1 calc R . .
C36 C 1.0018(3) 0.0504(3) 0.78098(19) 0.0443(8) Uani 1 1 d . . .
H36A H 1.0359 -0.0269 0.8014 0.066 Uiso 1 1 calc R . .
H36B H 1.0717 0.0798 0.7345 0.066 Uiso 1 1 calc R . .
H36C H 0.9238 0.0623 0.7526 0.066 Uiso 1 1 calc R . .
C41 C 0.7206(3) 0.3859(3) 0.3423(2) 0.0494(8) Uani 1 1 d . . .
H41A H 0.7968 0.3781 0.3715 0.074 Uiso 1 1 calc R . .
H41B H 0.7473 0.4036 0.2737 0.074 Uiso 1 1 calc R . .
H41C H 0.6918 0.3183 0.3596 0.074 Uiso 1 1 calc R . .
C42 C 0.6059(3) 0.4753(3) 0.3766(2) 0.0461(8) Uani 1 1 d . . .
H42A H 0.6350 0.5436 0.3571 0.055 Uiso 1 1 calc R . .
H42B H 0.5302 0.4835 0.3458 0.055 Uiso 1 1 calc R . .
C43 C 0.5575(3) 0.4556(2) 0.48253(19) 0.0355(7) Uani 1 1 d . . .
H43A H 0.6332 0.4476 0.5132 0.043 Uiso 1 1 calc R . .
H43B H 0.5288 0.3871 0.5020 0.043 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0122(9) 0.0209(9) 0.0247(9) -0.0048(7) -0.0016(8) -0.0021(8)
Se1 0.01673(14) 0.02232(14) 0.02264(14) -0.00188(9) -0.00537(10) -0.00729(11)
Si1 0.0132(4) 0.0141(3) 0.0146(3) 0.0008(2) -0.0022(3) -0.0040(3)
N1 0.0145(11) 0.0143(10) 0.0151(10) 0.0010(8) -0.0037(8) -0.0036(9)
N2 0.0152(11) 0.0136(10) 0.0157(10) 0.0003(7) -0.0022(8) -0.0036(9)
N3 0.0204(13) 0.0262(13) 0.0370(13) -0.0042(10) -0.0001(10) -0.0017(11)
N4 0.0331(15) 0.0385(14) 0.0325(13) -0.0075(10) 0.0024(11) -0.0191(12)
C1 0.0192(15) 0.0286(15) 0.0248(13) 0.0038(11) -0.0075(11) -0.0054(12)
C2 0.0176(14) 0.0189(13) 0.0164(12) -0.0040(9) -0.0043(10) -0.0025(11)
C3 0.0142(13) 0.0210(13) 0.0230(13) -0.0015(10) -0.0041(10) -0.0066(11)
C4 0.0174(14) 0.0158(12) 0.0175(12) -0.0038(9) -0.0002(10) -0.0056(11)
C5 0.0203(15) 0.0274(15) 0.0268(13) 0.0021(11) -0.0019(11) -0.0117(12)
C6 0.0136(13) 0.0148(12) 0.0186(12) 0.0035(9) -0.0055(10) -0.0034(11)
C7 0.0138(13) 0.0186(13) 0.0171(12) 0.0013(9) -0.0051(10) -0.0032(11)
C8 0.0194(14) 0.0251(14) 0.0179(12) 0.0015(10) -0.0032(10) -0.0069(12)
C9 0.0214(15) 0.0176(13) 0.0267(14) 0.0059(10) -0.0083(11) -0.0061(12)
C10 0.0209(15) 0.0162(13) 0.0269(14) -0.0018(10) -0.0064(11) -0.0040(12)
C11 0.0158(13) 0.0188(13) 0.0209(12) -0.0002(10) -0.0064(10) -0.0031(11)
C12 0.0291(16) 0.0145(13) 0.0210(13) -0.0014(10) -0.0045(11) -0.0027(12)
C13 0.0399(19) 0.0423(18) 0.0307(15) -0.0139(13) -0.0044(13) -0.0134(16)
C14 0.0307(17) 0.0353(17) 0.0315(15) -0.0096(12) 0.0010(12) -0.0098(14)
C15 0.0205(14) 0.0207(13) 0.0184(12) -0.0004(10) -0.0030(10) -0.0083(12)
C16 0.0330(17) 0.0321(16) 0.0257(14) -0.0045(11) -0.0078(12) -0.0105(14)
C17 0.0266(16) 0.0266(15) 0.0281(14) -0.0053(11) -0.0041(12) -0.0058(13)
C18 0.0155(13) 0.0201(13) 0.0145(12) 0.0032(9) -0.0020(10) -0.0080(11)
C19 0.0157(13) 0.0211(13) 0.0193(12) 0.0029(10) -0.0029(10) -0.0087(11)
C20 0.0202(15) 0.0211(14) 0.0260(14) 0.0043(10) -0.0048(11) -0.0037(12)
C21 0.0226(15) 0.0347(16) 0.0186(13) 0.0062(11) -0.0067(11) -0.0087(13)
C22 0.0258(16) 0.0346(16) 0.0168(12) -0.0035(11) -0.0013(11) -0.0132(13)
C23 0.0175(14) 0.0224(14) 0.0173(12) -0.0010(10) 0.0019(10) -0.0091(12)
C24 0.0315(16) 0.0203(14) 0.0187(12) -0.0026(10) -0.0006(11) -0.0080(12)
C25 0.047(2) 0.0370(18) 0.0527(19) -0.0183(14) -0.0051(15) -0.0179(17)
C26 0.0337(19) 0.0286(16) 0.0503(18) -0.0098(13) -0.0014(14) -0.0026(14)
C27 0.0243(15) 0.0164(13) 0.0265(13) -0.0015(10) -0.0090(11) -0.0026(12)
C28 0.0339(18) 0.0352(17) 0.0340(15) -0.0138(12) -0.0079(13) 0.0039(14)
C29 0.050(2) 0.0243(15) 0.0431(17) -0.0012(12) -0.0168(15) -0.0139(15)
C30 0.0255(16) 0.0271(15) 0.0344(15) -0.0105(12) -0.0059(12) 0.0032(13)
C31 0.0232(15) 0.0221(14) 0.0392(15) -0.0072(11) -0.0078(12) -0.0058(13)
C32 0.0189(15) 0.0184(13) 0.0288(14) 0.0005(10) -0.0059(11) -0.0018(12)
C33 0.0234(15) 0.0232(14) 0.0317(14) -0.0079(11) -0.0068(12) -0.0029(12)
C34 0.0194(15) 0.0195(14) 0.0399(16) -0.0034(11) -0.0040(12) -0.0041(12)
C35 0.0291(17) 0.0341(17) 0.0475(17) 0.0026(13) -0.0068(14) -0.0147(15)
C36 0.042(2) 0.061(2) 0.0317(16) -0.0078(14) 0.0008(14) -0.0223(18)
C41 0.040(2) 0.055(2) 0.0481(19) -0.0119(16) -0.0024(16) -0.0061(18)
C42 0.043(2) 0.046(2) 0.0407(18) -0.0032(14) -0.0061(15) -0.0036(17)
C43 0.0311(18) 0.0349(17) 0.0403(16) 0.0009(13) -0.0117(13) -0.0103(14)
_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
O1 Si1 1.6189(17) . ?
O1 H1 0.80(3) . ?
Se1 Si1 2.1348(7) . ?
Si1 N1 1.816(2) . ?
Si1 N2 1.8232(18) . ?
N1 C2 1.344(3) . ?
N1 C6 1.466(3) . ?
N2 C4 1.336(3) . ?
N2 C18 1.461(3) . ?
N3 C34 1.339(3) . ?
N3 C30 1.341(3) . ?
N4 C32 1.357(3) . ?
N4 C35 1.448(3) . ?
N4 C36 1.449(3) . ?
C1 C2 1.507(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.395(3) . ?
C3 C4 1.391(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.510(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.406(3) . ?
C6 C11 1.414(3) . ?
C7 C8 1.401(3) . ?
C7 C15 1.521(3) . ?
C8 C9 1.374(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.521(3) . ?
C12 C14 1.529(4) . ?
C12 C13 1.533(3) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.529(4) . ?
C15 C16 1.538(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.403(3) . ?
C18 C23 1.409(3) . ?
C19 C20 1.402(3) . ?
C19 C27 1.525(3) . ?
C20 C21 1.380(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.376(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.523(3) . ?
C24 C25 1.527(3) . ?
C24 C26 1.530(4) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.523(4) . ?
C27 C29 1.539(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.371(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.414(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.410(3) . ?
C33 C34 1.372(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 C42 1.520(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.516(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C43 1.518(6) 2_666 ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si1 O1 H1 117.7(19) . . ?
O1 Si1 N1 102.50(9) . . ?
O1 Si1 N2 102.52(8) . . ?
N1 Si1 N2 96.89(9) . . ?
O1 Si1 Se1 120.10(7) . . ?
N1 Si1 Se1 116.13(6) . . ?
N2 Si1 Se1 115.28(6) . . ?
C2 N1 C6 118.41(19) . . ?
C2 N1 Si1 121.41(15) . . ?
C6 N1 Si1 119.76(15) . . ?
C4 N2 C18 118.76(17) . . ?
C4 N2 Si1 121.97(15) . . ?
C18 N2 Si1 118.91(15) . . ?
C34 N3 C30 115.0(2) . . ?
C32 N4 C35 121.1(2) . . ?
C32 N4 C36 120.6(2) . . ?
C35 N4 C36 117.4(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 122.1(2) . . ?
N1 C2 C1 120.42(19) . . ?
C3 C2 C1 117.4(2) . . ?
C4 C3 C2 125.4(2) . . ?
C4 C3 H3 117.3 . . ?
C2 C3 H3 117.3 . . ?
N2 C4 C3 122.20(19) . . ?
N2 C4 C5 120.0(2) . . ?
C3 C4 C5 117.8(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 122.10(19) . . ?
C7 C6 N1 119.85(19) . . ?
C11 C6 N1 118.05(19) . . ?
C8 C7 C6 117.4(2) . . ?
C8 C7 C15 119.03(19) . . ?
C6 C7 C15 123.52(19) . . ?
C9 C8 C7 121.5(2) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 120.0(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 121.7(2) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C6 117.2(2) . . ?
C10 C11 C12 121.0(2) . . ?
C6 C11 C12 121.73(19) . . ?
C11 C12 C14 112.9(2) . . ?
C11 C12 C13 112.74(19) . . ?
C14 C12 C13 109.9(2) . . ?
C11 C12 H12 107.0 . . ?
C14 C12 H12 107.0 . . ?
C13 C12 H12 107.0 . . ?
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 . . ?
C7 C15 C17 110.23(19) . . ?
C7 C15 C16 112.1(2) . . ?
C17 C15 C16 109.7(2) . . ?
C7 C15 H15 108.2 . . ?
C17 C15 H15 108.2 . . ?
C16 C15 H15 108.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 121.9(2) . . ?
C19 C18 N2 119.46(19) . . ?
C23 C18 N2 118.6(2) . . ?
C20 C19 C18 117.7(2) . . ?
C20 C19 C27 118.8(2) . . ?
C18 C19 C27 123.6(2) . . ?
C21 C20 C19 121.2(2) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C20 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 122.0(2) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C18 117.4(2) . . ?
C22 C23 C24 120.1(2) . . ?
C18 C23 C24 122.5(2) . . ?
C23 C24 C25 112.1(2) . . ?
C23 C24 C26 112.0(2) . . ?
C25 C24 C26 110.0(2) . . ?
C23 C24 H24 107.5 . . ?
C25 C24 H24 107.5 . . ?
C26 C24 H24 107.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C19 111.4(2) . . ?
C28 C27 C29 110.1(2) . . ?
C19 C27 C29 111.7(2) . . ?
C28 C27 H27 107.9 . . ?
C19 C27 H27 107.9 . . ?
C29 C27 H27 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 C31 124.9(2) . . ?
N3 C30 H30 117.5 . . ?
C31 C30 H30 117.5 . . ?
C30 C31 C32 119.9(2) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
N4 C32 C33 122.8(2) . . ?
N4 C32 C31 122.1(2) . . ?
C33 C32 C31 115.1(2) . . ?
C34 C33 C32 119.8(2) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
N3 C34 C33 125.2(2) . . ?
N3 C34 H34 117.4 . . ?
C33 C34 H34 117.4 . . ?
N4 C35 H35A 109.5 . . ?
N4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C36 H36A 109.5 . . ?
N4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C41 113.6(3) . . ?
C43 C42 H42A 108.9 . . ?
C41 C42 H42A 108.9 . . ?
C43 C42 H42B 108.9 . . ?
C41 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
C42 C43 C43 114.0(3) . 2_666 ?
C42 C43 H43A 108.8 . . ?
C43 C43 H43A 108.8 2_666 . ?
C42 C43 H43B 108.8 . . ?
C43 C43 H43B 108.8 2_666 . ?
H43A C43 H43B 107.7 . . ?
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.055


data_t54
_database_code_depnum_ccdc_archive 'CCDC 921659'
_audit_creation_method           
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H57 Cu N2 O Se Si'
_chemical_formula_weight         788.50
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   11.9792(5)
_cell_length_b                   12.6053(6)
_cell_length_c                   14.1703(5)
_cell_angle_alpha                79.437(3)
_cell_angle_beta                 85.487(3)
_cell_angle_gamma                73.996(4)
_cell_volume                     2021.05(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5483
_cell_measurement_theta_min      3.3104
_cell_measurement_theta_max      32.4463
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             828
_exptl_absorpt_coefficient_mu    1.504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7948
_exptl_absorpt_correction_T_max  0.8891
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 16.3031
_diffrn_standards_number         23018
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14701
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.32
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7105
_reflns_number_gt                5765
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0417P)^2^+1.1021P] where P=(Fo^2^+2Fc^2^)/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_extinction_coef       ?
_refine_ls_number_reflns         7105
_refine_ls_number_parameters     454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.0991
_refine_ls_wR_factor_gt          0.0927
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.94435(3) -0.09043(3) 0.00313(3) 0.02094(11) Uani 1 1 d . . .
Si1 Si 0.83044(7) 0.10167(7) 0.13296(6) 0.01683(19) Uani 1 1 d . . .
Se1 Se 0.78494(3) -0.04422(3) 0.09834(2) 0.02173(10) Uani 1 1 d . . .
O1 O 0.93397(19) 0.14304(17) 0.07906(16) 0.0227(5) Uani 1 1 d . . .
N1 N 0.7054(2) 0.2241(2) 0.12502(19) 0.0176(6) Uani 1 1 d . . .
N2 N 0.8495(2) 0.0827(2) 0.26146(18) 0.0178(6) Uani 1 1 d . . .
C1 C 0.8789(3) 0.1621(3) 0.4022(2) 0.0305(8) Uani 1 1 d . . .
H1A H 0.8867 0.0862 0.4378 0.046 Uiso 1 1 calc R . .
H1B H 0.8276 0.2164 0.4386 0.046 Uiso 1 1 calc R . .
H1C H 0.9556 0.1768 0.3928 0.046 Uiso 1 1 calc R . .
C2 C 0.8282(3) 0.1728(3) 0.3062(2) 0.0226(7) Uani 1 1 d . . .
C3 C 0.7604(3) 0.2766(3) 0.2651(2) 0.0235(7) Uani 1 1 d . . .
H3 H 0.7585 0.3379 0.2959 0.028 Uiso 1 1 calc R . .
C4 C 0.6947(3) 0.3003(3) 0.1830(2) 0.0218(7) Uani 1 1 d . . .
C5 C 0.6096(3) 0.4136(3) 0.1627(3) 0.0292(8) Uani 1 1 d . . .
H5A H 0.6517 0.4702 0.1390 0.044 Uiso 1 1 calc R . .
H5B H 0.5658 0.4309 0.2219 0.044 Uiso 1 1 calc R . .
H5C H 0.5558 0.4135 0.1141 0.044 Uiso 1 1 calc R . .
C6 C 0.8964(3) -0.0288(3) 0.3152(2) 0.0214(7) Uani 1 1 d . . .
C7 C 1.0162(3) -0.0758(3) 0.3188(2) 0.0232(7) Uani 1 1 d . . .
C8 C 1.0556(3) -0.1846(3) 0.3702(3) 0.0297(8) Uani 1 1 d . . .
H8 H 1.1366 -0.2198 0.3724 0.036 Uiso 1 1 calc R . .
C9 C 0.9787(3) -0.2414(3) 0.4178(3) 0.0339(9) Uani 1 1 d . . .
H9 H 1.0072 -0.3146 0.4530 0.041 Uiso 1 1 calc R . .
C10 C 0.8604(3) -0.1921(3) 0.4144(3) 0.0309(8) Uani 1 1 d . . .
H10 H 0.8084 -0.2318 0.4480 0.037 Uiso 1 1 calc R . .
C11 C 0.8162(3) -0.0852(3) 0.3625(2) 0.0250(8) Uani 1 1 d . . .
C12 C 0.6862(3) -0.0314(3) 0.3600(3) 0.0281(8) Uani 1 1 d . . .
H12 H 0.6719 0.0294 0.3025 0.034 Uiso 1 1 calc R . .
C13 C 0.6420(3) 0.0238(4) 0.4488(3) 0.0444(10) Uani 1 1 d . . .
H13A H 0.6551 -0.0335 0.5067 0.067 Uiso 1 1 calc R . .
H13B H 0.5587 0.0606 0.4435 0.067 Uiso 1 1 calc R . .
H13C H 0.6839 0.0794 0.4527 0.067 Uiso 1 1 calc R . .
C14 C 0.6162(3) -0.1133(3) 0.3485(3) 0.0420(10) Uani 1 1 d . . .
H14A H 0.6427 -0.1448 0.2898 0.063 Uiso 1 1 calc R . .
H14B H 0.5336 -0.0735 0.3443 0.063 Uiso 1 1 calc R . .
H14C H 0.6278 -0.1738 0.4041 0.063 Uiso 1 1 calc R . .
C15 C 1.1044(3) -0.0144(3) 0.2702(2) 0.0266(8) Uani 1 1 d . . .
H15 H 1.0609 0.0614 0.2375 0.032 Uiso 1 1 calc R . .
C16 C 1.1841(3) 0.0010(3) 0.3438(3) 0.0377(9) Uani 1 1 d . . .
H16A H 1.1366 0.0408 0.3926 0.057 Uiso 1 1 calc R . .
H16B H 1.2364 0.0446 0.3110 0.057 Uiso 1 1 calc R . .
H16C H 1.2300 -0.0725 0.3747 0.057 Uiso 1 1 calc R . .
C17 C 1.1789(3) -0.0768(3) 0.1939(3) 0.0391(9) Uani 1 1 d . . .
H17A H 1.2256 -0.1498 0.2251 0.059 Uiso 1 1 calc R . .
H17B H 1.2304 -0.0328 0.1605 0.059 Uiso 1 1 calc R . .
H17C H 1.1283 -0.0878 0.1476 0.059 Uiso 1 1 calc R . .
C18 C 0.6322(3) 0.2498(2) 0.0419(2) 0.0192(7) Uani 1 1 d . . .
C19 C 0.6616(3) 0.3153(2) -0.0433(2) 0.0222(7) Uani 1 1 d . . .
C20 C 0.5946(3) 0.3300(3) -0.1232(3) 0.0270(8) Uani 1 1 d . . .
H20 H 0.6141 0.3716 -0.1820 0.032 Uiso 1 1 calc R . .
C21 C 0.5004(3) 0.2855(3) -0.1189(3) 0.0278(8) Uani 1 1 d . . .
H21 H 0.4562 0.2965 -0.1744 0.033 Uiso 1 1 calc R . .
C22 C 0.4708(3) 0.2248(3) -0.0334(3) 0.0278(8) Uani 1 1 d . . .
H22 H 0.4049 0.1961 -0.0305 0.033 Uiso 1 1 calc R . .
C23 C 0.5353(3) 0.2054(2) 0.0480(2) 0.0206(7) Uani 1 1 d . . .
C24 C 0.5014(3) 0.1382(3) 0.1420(2) 0.0239(7) Uani 1 1 d . . .
H24 H 0.5751 0.0968 0.1757 0.029 Uiso 1 1 calc R . .
C25 C 0.4280(4) 0.2150(3) 0.2082(3) 0.0440(10) Uani 1 1 d . . .
H25A H 0.3558 0.2591 0.1768 0.066 Uiso 1 1 calc R . .
H25B H 0.4714 0.2656 0.2222 0.066 Uiso 1 1 calc R . .
H25C H 0.4096 0.1698 0.2683 0.066 Uiso 1 1 calc R . .
C26 C 0.4408(4) 0.0509(3) 0.1274(3) 0.0425(10) Uani 1 1 d . . .
H26A H 0.3655 0.0887 0.0983 0.064 Uiso 1 1 calc R . .
H26B H 0.4289 0.0059 0.1895 0.064 Uiso 1 1 calc R . .
H26C H 0.4892 0.0022 0.0848 0.064 Uiso 1 1 calc R . .
C27 C 0.7604(3) 0.3717(3) -0.0519(3) 0.0288(8) Uani 1 1 d . . .
H27 H 0.7979 0.3538 0.0118 0.035 Uiso 1 1 calc R . .
C28 C 0.8529(3) 0.3323(3) -0.1267(3) 0.0389(10) Uani 1 1 d . . .
H28A H 0.8872 0.2515 -0.1094 0.058 Uiso 1 1 calc R . .
H28B H 0.9136 0.3715 -0.1295 0.058 Uiso 1 1 calc R . .
H28C H 0.8176 0.3485 -0.1897 0.058 Uiso 1 1 calc R . .
C29 C 0.7114(3) 0.5002(3) -0.0770(3) 0.0395(10) Uani 1 1 d . . .
H29A H 0.6747 0.5194 -0.1395 0.059 Uiso 1 1 calc R . .
H29B H 0.7748 0.5360 -0.0797 0.059 Uiso 1 1 calc R . .
H29C H 0.6537 0.5265 -0.0276 0.059 Uiso 1 1 calc R . .
C30 C 0.5504(4) 0.6257(3) 0.4707(3) 0.0392(10) Uani 1 1 d . . .
C31 C 0.5640(4) 0.6403(3) 0.5636(3) 0.0485(11) Uani 1 1 d . . .
H31 H 0.5023 0.6880 0.5946 0.058 Uiso 1 1 calc R . .
C32 C 0.6653(4) 0.5868(4) 0.6116(3) 0.0552(12) Uani 1 1 d . . .
H32 H 0.6730 0.5990 0.6747 0.066 Uiso 1 1 calc R . .
C33 C 0.7544(4) 0.5164(4) 0.5690(4) 0.0532(12) Uani 1 1 d . . .
H33 H 0.8236 0.4783 0.6025 0.064 Uiso 1 1 calc R . .
C34 C 0.7424(4) 0.5014(4) 0.4760(4) 0.0547(12) Uani 1 1 d . . .
H34 H 0.8042 0.4536 0.4451 0.066 Uiso 1 1 calc R . .
C35 C 0.6416(4) 0.5554(3) 0.4291(3) 0.0477(11) Uani 1 1 d . . .
H35 H 0.6345 0.5439 0.3657 0.057 Uiso 1 1 calc R . .
C36 C 0.4403(4) 0.6851(4) 0.4183(4) 0.0615(14) Uani 1 1 d . . .
H36A H 0.4570 0.7382 0.3629 0.092 Uiso 1 1 calc R . .
H36B H 0.3833 0.7255 0.4616 0.092 Uiso 1 1 calc R . .
H36C H 0.4090 0.6302 0.3961 0.092 Uiso 1 1 calc R . .
C37 C 0.9811(5) 0.4711(6) 0.2849(4) 0.0685(16) Uani 1 1 d . . .
H37 H 0.9733 0.5077 0.3389 0.082 Uiso 1 1 calc R . .
C38 C 1.0569(6) 0.3680(7) 0.2883(5) 0.095(2) Uani 1 1 d . . .
H38 H 1.1016 0.3340 0.3437 0.114 Uiso 1 1 calc R . .
C39 C 1.0692(5) 0.3109(5) 0.2079(7) 0.087(2) Uani 1 1 d . . .
H39 H 1.1209 0.2386 0.2081 0.104 Uiso 1 1 calc R . .
C40 C 1.0057(6) 0.3635(6) 0.1346(6) 0.088(2) Uani 1 1 d . . .
H40 H 1.0120 0.3268 0.0807 0.106 Uiso 1 1 calc R . .
C41 C 0.9305(4) 0.4679(4) 0.1295(4) 0.0570(13) Uani 1 1 d . . .
H41 H 0.8882 0.5020 0.0729 0.068 Uiso 1 1 calc R . .
C42 C 0.9160(4) 0.5238(4) 0.2070(4) 0.0626(15) Uani 1 1 d . . .
C43 C 0.8388(5) 0.6360(5) 0.2031(6) 0.102(2) Uani 1 1 d . . .
H43A H 0.7798 0.6358 0.2551 0.153 Uiso 1 1 calc R . .
H43B H 0.8007 0.6598 0.1411 0.153 Uiso 1 1 calc R . .
H43C H 0.8839 0.6879 0.2105 0.153 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0210(2) 0.0201(2) 0.0220(2) -0.00492(17) 0.00295(18) -0.00588(17)
Si1 0.0178(4) 0.0145(4) 0.0178(4) -0.0019(3) -0.0004(4) -0.0041(4)
Se1 0.02239(18) 0.01865(17) 0.02631(19) -0.00728(14) 0.00443(14) -0.00821(14)
O1 0.0244(12) 0.0195(11) 0.0250(12) -0.0056(10) 0.0045(10) -0.0074(10)
N1 0.0160(13) 0.0146(13) 0.0219(14) -0.0016(11) 0.0005(12) -0.0047(11)
N2 0.0176(13) 0.0176(13) 0.0193(14) -0.0023(11) -0.0011(12) -0.0067(11)
C1 0.036(2) 0.032(2) 0.0265(19) -0.0083(16) -0.0021(17) -0.0111(17)
C2 0.0213(17) 0.0260(18) 0.0241(18) -0.0064(15) 0.0031(15) -0.0123(15)
C3 0.0273(18) 0.0181(16) 0.0272(18) -0.0081(14) 0.0000(16) -0.0067(14)
C4 0.0225(17) 0.0163(16) 0.0283(19) -0.0055(14) 0.0033(15) -0.0078(14)
C5 0.0312(19) 0.0197(17) 0.035(2) -0.0101(15) -0.0028(17) -0.0003(15)
C6 0.0282(18) 0.0194(16) 0.0184(17) -0.0036(13) -0.0017(15) -0.0089(14)
C7 0.0258(18) 0.0243(17) 0.0202(17) -0.0035(14) -0.0024(15) -0.0077(15)
C8 0.0286(19) 0.0272(19) 0.029(2) 0.0004(16) -0.0051(17) -0.0025(16)
C9 0.047(2) 0.0219(18) 0.030(2) 0.0068(16) -0.0103(19) -0.0090(17)
C10 0.037(2) 0.0272(19) 0.030(2) 0.0032(16) -0.0045(17) -0.0148(17)
C11 0.0297(19) 0.0257(18) 0.0226(18) -0.0040(15) -0.0020(16) -0.0121(15)
C12 0.0248(18) 0.0321(19) 0.0274(19) 0.0023(16) -0.0005(16) -0.0128(16)
C13 0.031(2) 0.059(3) 0.047(3) -0.016(2) 0.007(2) -0.017(2)
C14 0.038(2) 0.047(2) 0.046(3) 0.000(2) -0.001(2) -0.025(2)
C15 0.0210(17) 0.0309(19) 0.0263(19) 0.0018(15) -0.0053(15) -0.0075(15)
C16 0.035(2) 0.044(2) 0.038(2) -0.0016(18) -0.0076(19) -0.0176(19)
C17 0.030(2) 0.049(2) 0.034(2) 0.0019(19) 0.0020(18) -0.0102(19)
C18 0.0187(16) 0.0144(15) 0.0231(17) -0.0027(13) -0.0037(14) -0.0014(13)
C19 0.0202(16) 0.0132(15) 0.0301(19) -0.0017(14) -0.0023(15) -0.0003(13)
C20 0.0297(19) 0.0209(17) 0.0281(19) -0.0010(15) -0.0027(16) -0.0044(15)
C21 0.0284(19) 0.0254(18) 0.029(2) -0.0034(15) -0.0093(17) -0.0040(16)
C22 0.0237(18) 0.0244(18) 0.038(2) -0.0087(16) -0.0043(17) -0.0081(15)
C23 0.0204(16) 0.0141(15) 0.0266(18) -0.0056(14) 0.0002(15) -0.0021(13)
C24 0.0196(16) 0.0202(17) 0.031(2) -0.0012(15) -0.0015(15) -0.0051(14)
C25 0.051(3) 0.036(2) 0.044(2) -0.0089(19) 0.020(2) -0.014(2)
C26 0.057(3) 0.042(2) 0.040(2) -0.0065(19) 0.000(2) -0.033(2)
C27 0.0291(19) 0.0239(18) 0.032(2) 0.0072(15) -0.0047(17) -0.0118(16)
C28 0.034(2) 0.037(2) 0.044(2) 0.0052(19) -0.0002(19) -0.0148(18)
C29 0.044(2) 0.028(2) 0.047(2) 0.0081(18) -0.012(2) -0.0161(18)
C30 0.049(2) 0.029(2) 0.043(2) 0.0008(18) 0.002(2) -0.0211(19)
C31 0.053(3) 0.039(2) 0.049(3) -0.011(2) 0.013(2) -0.007(2)
C32 0.071(3) 0.050(3) 0.044(3) -0.016(2) -0.003(3) -0.009(3)
C33 0.048(3) 0.046(3) 0.068(3) -0.015(2) -0.008(2) -0.010(2)
C34 0.056(3) 0.047(3) 0.063(3) -0.019(2) 0.014(3) -0.015(2)
C35 0.069(3) 0.042(2) 0.038(2) -0.011(2) 0.007(2) -0.023(2)
C36 0.070(3) 0.053(3) 0.066(3) 0.004(2) -0.014(3) -0.029(3)
C37 0.067(4) 0.109(5) 0.047(3) -0.008(3) 0.004(3) -0.056(4)
C38 0.069(4) 0.124(6) 0.090(5) 0.045(5) -0.027(4) -0.059(5)
C39 0.049(3) 0.044(3) 0.160(8) 0.013(4) -0.001(4) -0.022(3)
C40 0.083(4) 0.088(5) 0.120(6) -0.039(4) 0.024(4) -0.057(4)
C41 0.058(3) 0.065(3) 0.061(3) -0.005(3) -0.006(3) -0.039(3)
C42 0.046(3) 0.047(3) 0.100(5) -0.004(3) 0.009(3) -0.030(2)
C43 0.059(3) 0.061(4) 0.184(8) -0.010(4) 0.023(4) -0.027(3)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.845(2) 2_755 ?
Cu1 Se1 2.2529(5) . ?
Cu1 Cu1 2.9267(7) 2_755 ?
Si1 O1 1.567(2) . ?
Si1 N2 1.817(3) . ?
Si1 N1 1.824(3) . ?
Si1 Se1 2.2012(9) . ?
O1 Cu1 1.845(2) 2_755 ?
N1 C4 1.348(4) . ?
N1 C18 1.458(4) . ?
N2 C2 1.355(4) . ?
N2 C6 1.452(4) . ?
C1 C2 1.502(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.385(5) . ?
C3 C4 1.396(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.501(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.395(5) . ?
C6 C11 1.407(4) . ?
C7 C8 1.402(5) . ?
C7 C15 1.526(4) . ?
C8 C9 1.380(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.518(5) . ?
C12 C14 1.534(5) . ?
C12 C13 1.536(5) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.535(5) . ?
C15 C16 1.540(5) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.411(4) . ?
C18 C23 1.413(4) . ?
C19 C20 1.394(5) . ?
C19 C27 1.527(4) . ?
C20 C21 1.385(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.532(4) . ?
C24 C25 1.525(5) . ?
C24 C26 1.526(4) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.518(5) . ?
C27 C29 1.546(5) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C35 1.373(6) . ?
C30 C31 1.389(6) . ?
C30 C36 1.502(6) . ?
C31 C32 1.378(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.365(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.368(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.359(7) . ?
C37 C38 1.360(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.434(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.300(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.367(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.455(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 Se1 172.04(7) 2_755 . ?
O1 Cu1 Cu1 83.63(6) 2_755 2_755 ?
Se1 Cu1 Cu1 104.18(2) . 2_755 ?
O1 Si1 N2 108.64(12) . . ?
O1 Si1 N1 106.30(12) . . ?
N2 Si1 N1 97.22(12) . . ?
O1 Si1 Se1 120.92(9) . . ?
N2 Si1 Se1 109.52(8) . . ?
N1 Si1 Se1 111.60(8) . . ?
Si1 Se1 Cu1 93.50(3) . . ?
Si1 O1 Cu1 137.01(13) . 2_755 ?
C4 N1 C18 120.3(3) . . ?
C4 N1 Si1 120.5(2) . . ?
C18 N1 Si1 117.9(2) . . ?
C2 N2 C6 119.6(3) . . ?
C2 N2 Si1 120.2(2) . . ?
C6 N2 Si1 120.0(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 C3 121.4(3) . . ?
N2 C2 C1 120.2(3) . . ?
C3 C2 C1 118.3(3) . . ?
C2 C3 C4 126.7(3) . . ?
C2 C3 H3 116.6 . . ?
C4 C3 H3 116.6 . . ?
N1 C4 C3 121.6(3) . . ?
N1 C4 C5 121.1(3) . . ?
C3 C4 C5 117.3(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 122.5(3) . . ?
C7 C6 N2 120.3(3) . . ?
C11 C6 N2 117.2(3) . . ?
C6 C7 C8 117.4(3) . . ?
C6 C7 C15 123.2(3) . . ?
C8 C7 C15 119.4(3) . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 121.0(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C6 117.6(3) . . ?
C10 C11 C12 120.7(3) . . ?
C6 C11 C12 121.7(3) . . ?
C11 C12 C14 112.9(3) . . ?
C11 C12 C13 111.5(3) . . ?
C14 C12 C13 110.4(3) . . ?
C11 C12 H12 107.2 . . ?
C14 C12 H12 107.2 . . ?
C13 C12 H12 107.2 . . ?
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 . . ?
C7 C15 C17 111.2(3) . . ?
C7 C15 C16 111.4(3) . . ?
C17 C15 C16 109.4(3) . . ?
C7 C15 H15 108.2 . . ?
C17 C15 H15 108.2 . . ?
C16 C15 H15 108.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 121.6(3) . . ?
C19 C18 N1 119.5(3) . . ?
C23 C18 N1 118.9(3) . . ?
C20 C19 C18 117.4(3) . . ?
C20 C19 C27 118.9(3) . . ?
C18 C19 C27 123.7(3) . . ?
C21 C20 C19 121.7(3) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 119.8(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 121.3(3) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C18 118.2(3) . . ?
C22 C23 C24 120.7(3) . . ?
C18 C23 C24 121.1(3) . . ?
C25 C24 C26 110.5(3) . . ?
C25 C24 C23 111.4(3) . . ?
C26 C24 C23 113.6(3) . . ?
C25 C24 H24 107.0 . . ?
C26 C24 H24 107.0 . . ?
C23 C24 H24 107.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C19 113.0(3) . . ?
C28 C27 C29 109.1(3) . . ?
C19 C27 C29 109.9(3) . . ?
C28 C27 H27 108.3 . . ?
C19 C27 H27 108.3 . . ?
C29 C27 H27 108.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 117.2(4) . . ?
C35 C30 C36 121.6(4) . . ?
C31 C30 C36 121.2(4) . . ?
C32 C31 C30 121.3(4) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C33 C32 C31 120.4(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 119.1(5) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C35 C34 C33 119.9(4) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C30 122.1(4) . . ?
C34 C35 H35 118.9 . . ?
C30 C35 H35 118.9 . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 122.5(6) . . ?
C42 C37 H37 118.8 . . ?
C38 C37 H37 118.8 . . ?
C37 C38 C39 119.7(6) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C40 C39 C38 116.4(6) . . ?
C40 C39 H39 121.8 . . ?
C38 C39 H39 121.8 . . ?
C39 C40 C41 124.6(7) . . ?
C39 C40 H40 117.7 . . ?
C41 C40 H40 117.7 . . ?
C40 C41 C42 119.9(6) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C37 C42 C41 116.9(5) . . ?
C37 C42 C43 121.7(6) . . ?
C41 C42 C43 121.3(6) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.077