# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

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

data_b15100[Compound1]
_database_code_depnum_ccdc_archive 'CCDC 1045224'
_audit_update_record             
;
2015-01-23 deposited with the CCDC.
2015-04-10 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H53 Cu N2 O S Si'
_chemical_formula_weight         629.47
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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   28.986(15)
_cell_length_b                   12.887(7)
_cell_length_c                   19.067(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.619(12)
_cell_angle_gamma                90
_cell_volume                     7115(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    110
_cell_measurement_reflns_used    9992
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      27.46
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_F_000             2704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.067
_exptl_absorpt_coefficient_mu    0.733
_shelx_estimated_absorpt_T_min   0.804
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5953
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60384
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.406
_diffrn_reflns_theta_max         28.415
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8905
_reflns_number_gt                5694
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       Apex2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT
_computing_structure_refinement  SHELXL-2014
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         8905
_refine_ls_number_parameters     348
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.2016
_refine_ls_wR_factor_gt          0.1633
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_restrained_S_all      1.217
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.13409(2) 0.89331(3) 0.23739(2) 0.02657(15) Uani 1 1 d . . . . .
S1 S 0.13757(3) 0.92716(8) 0.34702(5) 0.0312(2) Uani 1 1 d . . . . .
Si1 Si 0.18433(4) 0.81752(8) 0.39088(5) 0.0310(3) Uani 1 1 d . . . . .
N1 N 0.10298(9) 0.9416(2) 0.09415(14) 0.0239(6) Uani 1 1 d . . . . .
N2 N 0.15833(10) 0.8321(2) 0.09454(14) 0.0253(6) Uani 1 1 d . . . . .
C1 C 0.13103(12) 0.8846(3) 0.13860(17) 0.0245(7) Uani 1 1 d . . . . .
C2 C 0.11281(12) 0.9259(3) 0.02480(17) 0.0277(8) Uani 1 1 d . . . . .
H2A H 0.0978 0.9576 -0.0151 0.033 Uiso 1 1 calc R U . . .
C3 C 0.14785(13) 0.8568(3) 0.02453(18) 0.0288(8) Uani 1 1 d . . . . .
H3A H 0.1624 0.8304 -0.0154 0.035 Uiso 1 1 calc R U . . .
C4 C 0.06468(12) 1.0014(3) 0.11782(17) 0.0261(7) Uani 1 1 d . . . . .
C5 C 0.07237(13) 1.1024(3) 0.14264(19) 0.0317(8) Uani 1 1 d . . . . .
C6 C 0.03410(14) 1.1572(4) 0.1635(2) 0.0432(10) Uani 1 1 d . . . . .
H6A H 0.0380 1.2262 0.1803 0.052 Uiso 1 1 calc R U . . .
C7 C -0.00970(15) 1.1137(4) 0.1602(2) 0.0469(11) Uani 1 1 d . . . . .
H7A H -0.0354 1.1528 0.1745 0.056 Uiso 1 1 calc R U . . .
C8 C -0.01592(13) 1.0126(4) 0.13604(19) 0.0387(10) Uani 1 1 d . . . . .
H8A H -0.0460 0.9831 0.1340 0.046 Uiso 1 1 calc R U . . .
C9 C 0.02111(12) 0.9546(3) 0.11484(18) 0.0308(8) Uani 1 1 d . . . . .
C10 C 0.19345(12) 0.7591(3) 0.11752(17) 0.0263(7) Uani 1 1 d . . . . .
C11 C 0.17975(13) 0.6589(3) 0.13624(18) 0.0319(8) Uani 1 1 d . . . . .
C12 C 0.21517(15) 0.5902(3) 0.1570(2) 0.0375(9) Uani 1 1 d . . . . .
H12A H 0.2073 0.5216 0.1703 0.045 Uiso 1 1 calc R U . . .
C13 C 0.26055(15) 0.6182(3) 0.1590(2) 0.0394(10) Uani 1 1 d . . . . .
H13A H 0.2837 0.5692 0.1730 0.047 Uiso 1 1 calc R U . . .
C14 C 0.27300(13) 0.7180(3) 0.14054(18) 0.0342(9) Uani 1 1 d . . . . .
H14A H 0.3047 0.7369 0.1422 0.041 Uiso 1 1 calc R U . . .
C15 C 0.23943(13) 0.7915(3) 0.11942(17) 0.0287(8) Uani 1 1 d . . . . .
C16 C 0.13221(17) 1.1956(5) 0.2194(2) 0.0594(14) Uani 1 1 d . . . . .
H16A H 0.1302 1.1402 0.2543 0.089 Uiso 1 1 calc R U . . .
H16B H 0.1638 1.2231 0.2205 0.089 Uiso 1 1 calc R U . . .
H16C H 0.1107 1.2514 0.2302 0.089 Uiso 1 1 calc R U . . .
C17 C 0.11977(13) 1.1523(3) 0.14632(19) 0.0325(8) Uani 1 1 d . . . . .
H17A H 0.1430 1.0976 0.1358 0.039 Uiso 1 1 calc R U . . .
C18 C 0.12270(16) 1.2362(4) 0.0919(3) 0.0580(13) Uani 1 1 d . . . . .
H18A H 0.1535 1.2675 0.0950 0.087 Uiso 1 1 calc R U . . .
H18B H 0.1170 1.2062 0.0450 0.087 Uiso 1 1 calc R U . . .
H18C H 0.0995 1.2895 0.1000 0.087 Uiso 1 1 calc R U . . .
C19 C -0.02555(14) 0.8315(4) 0.0368(2) 0.0447(10) Uani 1 1 d . . . . .
H19A H -0.0200 0.8766 -0.0033 0.067 Uiso 1 1 calc R U . . .
H19B H -0.0278 0.7592 0.0209 0.067 Uiso 1 1 calc R U . . .
H19C H -0.0545 0.8517 0.0577 0.067 Uiso 1 1 calc R U . . .
C20 C 0.01422(13) 0.8421(3) 0.0914(2) 0.0346(9) Uani 1 1 d . . . . .
H20A H 0.0431 0.8184 0.0696 0.042 Uiso 1 1 calc R U . . .
C21 C 0.00614(19) 0.7722(4) 0.1544(3) 0.0668(15) Uani 1 1 d . . . . .
H21A H 0.0319 0.7797 0.1891 0.100 Uiso 1 1 calc R U . . .
H21B H -0.0227 0.7923 0.1756 0.100 Uiso 1 1 calc R U . . .
H21C H 0.0040 0.6998 0.1388 0.100 Uiso 1 1 calc R U . . .
C22 C 0.1224(2) 0.5261(4) 0.0907(3) 0.0720(16) Uani 1 1 d . . . . .
H22A H 0.0898 0.5056 0.0906 0.108 Uiso 1 1 calc R U . . .
H22B H 0.1311 0.5394 0.0425 0.108 Uiso 1 1 calc R U . . .
H22C H 0.1416 0.4700 0.1109 0.108 Uiso 1 1 calc R U . . .
C23 C 0.12975(15) 0.6247(3) 0.1348(2) 0.0386(9) Uani 1 1 d . . . . .
H23A H 0.1105 0.6812 0.1124 0.046 Uiso 1 1 calc R U . . .
C24 C 0.11367(19) 0.6079(5) 0.2085(3) 0.0654(15) Uani 1 1 d . . . . .
H24A H 0.0813 0.5858 0.2061 0.098 Uiso 1 1 calc R U . . .
H24B H 0.1327 0.5541 0.2319 0.098 Uiso 1 1 calc R U . . .
H24C H 0.1167 0.6728 0.2350 0.098 Uiso 1 1 calc R U . . .
C25 C 0.28989(15) 0.9055(3) 0.0483(2) 0.0423(10) Uani 1 1 d . . . . .
H25A H 0.2979 0.9780 0.0392 0.063 Uiso 1 1 calc R U . . .
H25B H 0.3175 0.8681 0.0657 0.063 Uiso 1 1 calc R U . . .
H25C H 0.2778 0.8733 0.0047 0.063 Uiso 1 1 calc R U . . .
C26 C 0.25357(13) 0.9013(3) 0.10265(19) 0.0311(8) Uani 1 1 d . . . . .
H26A H 0.2255 0.9377 0.0825 0.037 Uiso 1 1 calc R U . . .
C27 C 0.26957(18) 0.9600(4) 0.1695(2) 0.0508(12) Uani 1 1 d . . . . .
H27A H 0.2785 1.0308 0.1572 0.076 Uiso 1 1 calc R U . . .
H27B H 0.2443 0.9625 0.2019 0.076 Uiso 1 1 calc R U . . .
H27C H 0.2961 0.9241 0.1921 0.076 Uiso 1 1 calc R U . . .
C28 C 0.23217(14) 0.7843(3) 0.3327(2) 0.0421(10) Uani 1 1 d . . . . .
H28A H 0.2193 0.7524 0.2894 0.063 Uiso 1 1 calc R U . . .
H28B H 0.2490 0.8476 0.3212 0.063 Uiso 1 1 calc R U . . .
H28C H 0.2533 0.7355 0.3570 0.063 Uiso 1 1 calc R U . . .
C29 C 0.20992(17) 0.8781(4) 0.4728(2) 0.0483(11) Uani 1 1 d . . . . .
H29A H 0.1852 0.8960 0.5040 0.072 Uiso 1 1 calc R U . . .
H29B H 0.2312 0.8289 0.4965 0.072 Uiso 1 1 calc R U . . .
H29C H 0.2268 0.9410 0.4607 0.072 Uiso 1 1 calc R U . . .
C30 C 0.15415(17) 0.6937(3) 0.4118(2) 0.0462(11) Uani 1 1 d . . . . .
H30A H 0.1287 0.7085 0.4424 0.069 Uiso 1 1 calc R U . . .
H30B H 0.1419 0.6617 0.3682 0.069 Uiso 1 1 calc R U . . .
H30C H 0.1761 0.6462 0.4357 0.069 Uiso 1 1 calc R U . . .
O1S O 0.0539(5) 1.3530(10) 0.4354(6) 0.280(5) Uiso 1 1 d D . . . .
C1S C 0.0855(4) 1.3448(10) 0.3772(6) 0.175(5) Uiso 1 1 d D . . . .
H1SA H 0.1176 1.3343 0.3961 0.210 Uiso 0.5 1 calc R U P A 1
H1SB H 0.0768 1.2845 0.3472 0.210 Uiso 0.5 1 calc R U P A 1
H1SC H 0.0967 1.2728 0.3712 0.210 Uiso 0.5 1 calc R U P B 2
H1SD H 0.1123 1.3922 0.3837 0.210 Uiso 0.5 1 calc R U P B 2
C2S C 0.0834(4) 1.4169(9) 0.3459(7) 0.071(3) Uiso 0.5 1 d D . P C 1
H2SA H 0.0747 1.4001 0.2963 0.085 Uiso 0.5 1 calc R U P C 1
H2SB H 0.1139 1.4516 0.3472 0.085 Uiso 0.5 1 calc R U P C 1
C3S C 0.0525(7) 1.4790(16) 0.3713(11) 0.149(8) Uiso 0.5 1 d D . P C 1
H3SA H 0.0365 1.5157 0.3316 0.179 Uiso 0.5 1 calc R U P C 1
H3SB H 0.0688 1.5320 0.4007 0.179 Uiso 0.5 1 calc R U P C 1
C4S C 0.0165(7) 1.4271(15) 0.4147(10) 0.108(6) Uiso 0.5 1 d D . P C 1
H4SA H 0.0057 1.4701 0.4537 0.129 Uiso 0.5 1 calc R U P C 1
H4SB H -0.0096 1.3961 0.3868 0.129 Uiso 0.5 1 calc R U P C 1
C2SA C 0.0484(4) 1.3832(9) 0.3078(6) 0.075(3) Uiso 0.5 1 d D . P C 2
H2SC H 0.0667 1.4148 0.2707 0.090 Uiso 0.5 1 calc R U P C 2
H2SD H 0.0325 1.3215 0.2875 0.090 Uiso 0.5 1 calc R U P C 2
C3SA C 0.0179(7) 1.4497(14) 0.3274(9) 0.124(6) Uiso 0.5 1 d D . P C 2
H3SC H -0.0139 1.4264 0.3139 0.148 Uiso 0.5 1 calc R U P C 2
H3SD H 0.0231 1.5190 0.3069 0.148 Uiso 0.5 1 calc R U P C 2
C4SA C 0.0257(16) 1.451(3) 0.4060(16) 0.28(3) Uiso 0.5 1 d D . P C 2
H4SC H -0.0045 1.4538 0.4280 0.337 Uiso 0.5 1 calc R U P C 2
H4SD H 0.0428 1.5153 0.4196 0.337 Uiso 0.5 1 calc R U P C 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
Cu1 C1 1.885(3) . ?
Cu1 S1 2.1332(14) . ?
S1 Si1 2.1045(15) . ?
Si1 C28 1.864(4) . ?
Si1 C29 1.868(4) . ?
Si1 C30 1.871(4) . ?
N1 C1 1.362(4) . ?
N1 C2 1.380(4) . ?
N1 C4 1.441(4) . ?
N2 C1 1.360(4) . ?
N2 C3 1.392(4) . ?
N2 C10 1.439(4) . ?
C2 C3 1.351(5) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C9 1.399(5) . ?
C4 C5 1.400(5) . ?
C5 C6 1.388(5) . ?
C5 C17 1.516(5) . ?
C6 C7 1.387(6) . ?
C6 H6A 0.9500 . ?
C7 C8 1.391(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.384(5) . ?
C8 H8A 0.9500 . ?
C9 C20 1.528(6) . ?
C10 C15 1.396(5) . ?
C10 C11 1.403(5) . ?
C11 C12 1.399(5) . ?
C11 C23 1.514(6) . ?
C12 C13 1.363(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.385(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.404(5) . ?
C14 H14A 0.9500 . ?
C15 C26 1.511(5) . ?
C16 C17 1.528(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.504(6) . ?
C17 H17A 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.524(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.526(6) . ?
C20 H20A 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.533(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.516(6) . ?
C23 H23A 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.512(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.536(5) . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
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 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O1S C1S 1.474(12) . ?
O1S C4S 1.485(17) . ?
O1S C4SA 1.60(3) . ?
C1S C2S 1.105(13) . ?
C1S C2SA 1.739(15) . ?
C1S C3S 1.98(2) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S H1SC 0.9900 . ?
C1S H1SD 0.9900 . ?
C2S C3S 1.310(17) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.52(2) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C2SA C3SA 1.301(16) . ?
C2SA H2SC 0.9900 . ?
C2SA H2SD 0.9900 . ?
C3SA C4SA 1.50(3) . ?
C3SA H3SC 0.9900 . ?
C3SA H3SD 0.9900 . ?
C4SA H4SC 0.9900 . ?
C4SA H4SD 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
C1 Cu1 S1 171.61(11) . . ?
Si1 S1 Cu1 104.64(5) . . ?
C28 Si1 C29 108.4(2) . . ?
C28 Si1 C30 107.4(2) . . ?
C29 Si1 C30 110.5(2) . . ?
C28 Si1 S1 113.62(15) . . ?
C29 Si1 S1 106.00(14) . . ?
C30 Si1 S1 110.99(16) . . ?
C1 N1 C2 111.9(3) . . ?
C1 N1 C4 122.7(3) . . ?
C2 N1 C4 125.1(3) . . ?
C1 N2 C3 111.8(3) . . ?
C1 N2 C10 124.1(3) . . ?
C3 N2 C10 124.2(3) . . ?
N2 C1 N1 103.4(3) . . ?
N2 C1 Cu1 130.1(2) . . ?
N1 C1 Cu1 126.1(3) . . ?
C3 C2 N1 106.8(3) . . ?
C3 C2 H2A 126.6 . . ?
N1 C2 H2A 126.6 . . ?
C2 C3 N2 106.2(3) . . ?
C2 C3 H3A 126.9 . . ?
N2 C3 H3A 126.9 . . ?
C9 C4 C5 123.0(3) . . ?
C9 C4 N1 117.6(3) . . ?
C5 C4 N1 119.4(3) . . ?
C6 C5 C4 116.9(4) . . ?
C6 C5 C17 120.4(4) . . ?
C4 C5 C17 122.7(3) . . ?
C7 C6 C5 121.5(4) . . ?
C7 C6 H6A 119.2 . . ?
C5 C6 H6A 119.2 . . ?
C6 C7 C8 119.9(4) . . ?
C6 C7 H7A 120.1 . . ?
C8 C7 H7A 120.1 . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8A 119.6 . . ?
C7 C8 H8A 119.6 . . ?
C8 C9 C4 117.8(4) . . ?
C8 C9 C20 120.4(3) . . ?
C4 C9 C20 121.8(3) . . ?
C15 C10 C11 123.4(3) . . ?
C15 C10 N2 118.3(3) . . ?
C11 C10 N2 118.3(3) . . ?
C12 C11 C10 116.3(4) . . ?
C12 C11 C23 120.7(3) . . ?
C10 C11 C23 123.0(3) . . ?
C13 C12 C11 122.3(4) . . ?
C13 C12 H12A 118.8 . . ?
C11 C12 H12A 118.8 . . ?
C12 C13 C14 120.1(4) . . ?
C12 C13 H13A 119.9 . . ?
C14 C13 H13A 119.9 . . ?
C13 C14 C15 120.9(4) . . ?
C13 C14 H14A 119.5 . . ?
C15 C14 H14A 119.5 . . ?
C10 C15 C14 117.0(3) . . ?
C10 C15 C26 122.8(3) . . ?
C14 C15 C26 120.1(3) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C5 110.6(3) . . ?
C18 C17 C16 110.4(4) . . ?
C5 C17 C16 111.9(3) . . ?
C18 C17 H17A 107.9 . . ?
C5 C17 H17A 107.9 . . ?
C16 C17 H17A 107.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C19 C20 C21 110.2(4) . . ?
C19 C20 C9 111.7(3) . . ?
C21 C20 C9 110.7(4) . . ?
C19 C20 H20A 108.1 . . ?
C21 C20 H20A 108.1 . . ?
C9 C20 H20A 108.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C11 C23 C24 111.0(4) . . ?
C11 C23 C22 111.1(4) . . ?
C24 C23 C22 110.4(4) . . ?
C11 C23 H23A 108.1 . . ?
C24 C23 H23A 108.1 . . ?
C22 C23 H23A 108.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C15 C26 C25 112.5(3) . . ?
C15 C26 C27 111.1(3) . . ?
C25 C26 C27 111.0(3) . . ?
C15 C26 H26A 107.3 . . ?
C25 C26 H26A 107.3 . . ?
C27 C26 H26A 107.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C1S O1S C4S 108.5(12) . . ?
C1S O1S C4SA 96.8(15) . . ?
C2S C1S O1S 109.0(12) . . ?
O1S C1S C2SA 99.7(10) . . ?
C2S C1S C3S 38.6(9) . . ?
O1S C1S C3S 70.4(8) . . ?
C2S C1S H1SA 109.9 . . ?
O1S C1S H1SA 109.9 . . ?
C3S C1S H1SA 125.7 . . ?
C2S C1S H1SB 109.9 . . ?
O1S C1S H1SB 109.9 . . ?
C3S C1S H1SB 122.9 . . ?
H1SA C1S H1SB 108.3 . . ?
O1S C1S H1SC 111.8 . . ?
C2SA C1S H1SC 111.8 . . ?
O1S C1S H1SD 111.8 . . ?
C2SA C1S H1SD 111.8 . . ?
H1SC C1S H1SD 109.6 . . ?
C1S C2S C3S 109.7(15) . . ?
C1S C2S H2SA 109.7 . . ?
C3S C2S H2SA 109.7 . . ?
C1S C2S H2SB 109.7 . . ?
C3S C2S H2SB 109.7 . . ?
H2SA C2S H2SB 108.2 . . ?
C2S C3S C4S 115.5(17) . . ?
C2S C3S C1S 31.7(8) . . ?
C4S C3S C1S 85.8(11) . . ?
C2S C3S H3SA 108.4 . . ?
C4S C3S H3SA 108.4 . . ?
C1S C3S H3SA 132.2 . . ?
C2S C3S H3SB 108.4 . . ?
C4S C3S H3SB 108.4 . . ?
C1S C3S H3SB 110.7 . . ?
H3SA C3S H3SB 107.5 . . ?
O1S C4S C3S 85.2(13) . . ?
O1S C4S H4SA 114.4 . . ?
C3S C4S H4SA 114.4 . . ?
O1S C4S H4SB 114.4 . . ?
C3S C4S H4SB 114.4 . . ?
H4SA C4S H4SB 111.6 . . ?
C3SA C2SA C1S 112.0(12) . . ?
C3SA C2SA H2SC 109.2 . . ?
C1S C2SA H2SC 109.2 . . ?
C3SA C2SA H2SD 109.2 . . ?
C1S C2SA H2SD 109.2 . . ?
H2SC C2SA H2SD 107.9 . . ?
C2SA C3SA C4SA 102.9(18) . . ?
C2SA C3SA H3SC 111.2 . . ?
C4SA C3SA H3SC 111.2 . . ?
C2SA C3SA H3SD 111.2 . . ?
C4SA C3SA H3SD 111.2 . . ?
H3SC C3SA H3SD 109.1 . . ?
C3SA C4SA O1S 113(2) . . ?
C3SA C4SA H4SC 109.0 . . ?
O1S C4SA H4SC 109.0 . . ?
C3SA C4SA H4SD 109.0 . . ?
O1S C4SA H4SD 109.0 . . ?
H4SC C4SA H4SD 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N2 C1 N1 0.7(4) . . . . ?
C10 N2 C1 N1 -178.7(3) . . . . ?
C3 N2 C1 Cu1 -172.3(3) . . . . ?
C10 N2 C1 Cu1 8.2(5) . . . . ?
C2 N1 C1 N2 -0.6(4) . . . . ?
C4 N1 C1 N2 173.1(3) . . . . ?
C2 N1 C1 Cu1 172.8(3) . . . . ?
C4 N1 C1 Cu1 -13.5(5) . . . . ?
C1 N1 C2 C3 0.3(4) . . . . ?
C4 N1 C2 C3 -173.2(3) . . . . ?
N1 C2 C3 N2 0.1(4) . . . . ?
C1 N2 C3 C2 -0.5(4) . . . . ?
C10 N2 C3 C2 178.9(3) . . . . ?
C1 N1 C4 C9 -94.2(4) . . . . ?
C2 N1 C4 C9 78.7(4) . . . . ?
C1 N1 C4 C5 85.7(4) . . . . ?
C2 N1 C4 C5 -101.4(4) . . . . ?
C9 C4 C5 C6 -1.4(5) . . . . ?
N1 C4 C5 C6 178.7(3) . . . . ?
C9 C4 C5 C17 179.5(3) . . . . ?
N1 C4 C5 C17 -0.4(5) . . . . ?
C4 C5 C6 C7 0.4(6) . . . . ?
C17 C5 C6 C7 179.6(4) . . . . ?
C5 C6 C7 C8 0.3(7) . . . . ?
C6 C7 C8 C9 -0.2(6) . . . . ?
C7 C8 C9 C4 -0.7(5) . . . . ?
C7 C8 C9 C20 177.3(4) . . . . ?
C5 C4 C9 C8 1.5(5) . . . . ?
N1 C4 C9 C8 -178.6(3) . . . . ?
C5 C4 C9 C20 -176.4(3) . . . . ?
N1 C4 C9 C20 3.5(5) . . . . ?
C1 N2 C10 C15 -102.0(4) . . . . ?
C3 N2 C10 C15 78.6(4) . . . . ?
C1 N2 C10 C11 78.6(4) . . . . ?
C3 N2 C10 C11 -100.8(4) . . . . ?
C15 C10 C11 C12 -0.5(5) . . . . ?
N2 C10 C11 C12 178.9(3) . . . . ?
C15 C10 C11 C23 179.3(3) . . . . ?
N2 C10 C11 C23 -1.3(5) . . . . ?
C10 C11 C12 C13 -0.2(5) . . . . ?
C23 C11 C12 C13 179.9(4) . . . . ?
C11 C12 C13 C14 0.6(6) . . . . ?
C12 C13 C14 C15 -0.3(6) . . . . ?
C11 C10 C15 C14 0.8(5) . . . . ?
N2 C10 C15 C14 -178.6(3) . . . . ?
C11 C10 C15 C26 -176.8(3) . . . . ?
N2 C10 C15 C26 3.8(5) . . . . ?
C13 C14 C15 C10 -0.4(5) . . . . ?
C13 C14 C15 C26 177.3(3) . . . . ?
C6 C5 C17 C18 -70.0(5) . . . . ?
C4 C5 C17 C18 109.1(4) . . . . ?
C6 C5 C17 C16 53.5(5) . . . . ?
C4 C5 C17 C16 -127.4(4) . . . . ?
C8 C9 C20 C19 50.4(5) . . . . ?
C4 C9 C20 C19 -131.7(4) . . . . ?
C8 C9 C20 C21 -72.8(5) . . . . ?
C4 C9 C20 C21 105.1(4) . . . . ?
C12 C11 C23 C24 69.3(5) . . . . ?
C10 C11 C23 C24 -110.5(4) . . . . ?
C12 C11 C23 C22 -54.0(5) . . . . ?
C10 C11 C23 C22 126.2(4) . . . . ?
C10 C15 C26 C25 -128.1(4) . . . . ?
C14 C15 C26 C25 54.3(4) . . . . ?
C10 C15 C26 C27 106.7(4) . . . . ?
C14 C15 C26 C27 -70.8(4) . . . . ?
C4S O1S C1S C2S 25.3(18) . . . . ?
C4SA O1S C1S C2SA -35(2) . . . . ?
C4S O1S C1S C3S 23.8(13) . . . . ?
O1S C1S C2S C3S -2(2) . . . . ?
C1S C2S C3S C4S -22(3) . . . . ?
C1S O1S C4S C3S -29.9(15) . . . . ?
C2S C3S C4S O1S 32(2) . . . . ?
C1S C3S C4S O1S 20.7(11) . . . . ?
O1S C1S C2SA C3SA 31.1(16) . . . . ?
C1S C2SA C3SA C4SA -7(3) . . . . ?
C2SA C3SA C4SA O1S -18(4) . . . . ?
C1S O1S C4SA C3SA 38(3) . . . . ?

_refine_diff_density_max         0.943
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.159
_shelxl_version_number           2014/6

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measurement_device       'κ-geometry diffractometer'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b15208
_database_code_depnum_ccdc_archive 'CCDC 1045225'
_audit_update_record             
;
2015-03-12 deposited with the CCDC.
2015-04-10 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H53 Cu N2 O Se Si'
_chemical_formula_weight         676.37
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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   29.597(6)
_cell_length_b                   12.842(3)
_cell_length_c                   19.184(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.196(5)
_cell_angle_gamma                90
_cell_volume                     7280(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    110
_cell_measurement_reflns_used    9824
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      36.21
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             2848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.554
_exptl_crystal_size_mid          0.545
_exptl_crystal_size_min          0.274
_exptl_absorpt_coefficient_mu    1.659
_shelx_estimated_absorpt_T_min   0.460
_shelx_estimated_absorpt_T_max   0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5823
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            150833
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.378
_diffrn_reflns_theta_max         36.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17704
_reflns_number_gt                13151
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       Apex2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT
_computing_structure_refinement  SHELXL-2014
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0729P)²+2.5263P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         17704
_refine_ls_number_parameters     367
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.1284
_refine_ls_wR_factor_gt          0.1025
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.13374(2) 0.89498(2) 0.23481(2) 0.02243(5) Uani 1 1 d . . . . .
Se1 Se 0.13523(2) 0.93562(2) 0.34863(2) 0.02755(5) Uani 1 1 d . . . . .
Si1 Si 0.18600(2) 0.81872(3) 0.39197(2) 0.02638(8) Uani 1 1 d . . . . .
N1 N 0.10409(4) 0.94128(9) 0.09249(6) 0.0214(2) Uani 1 1 d . . . . .
N2 N 0.15864(4) 0.83196(9) 0.09324(5) 0.0215(2) Uani 1 1 d . . . . .
C1 C 0.13179(4) 0.88436(11) 0.13673(6) 0.0213(2) Uani 1 1 d . . . . .
C2 C 0.11354(5) 0.92564(12) 0.02333(7) 0.0246(2) Uani 1 1 d . . . . .
H2A H 0.0987 0.9572 -0.0165 0.030 Uiso 1 1 calc R U . . .
C3 C 0.14806(5) 0.85644(12) 0.02371(6) 0.0249(2) Uani 1 1 d . . . . .
H3A H 0.1622 0.8299 -0.0158 0.030 Uiso 1 1 calc R U . . .
C4 C 0.06672(4) 1.00141(12) 0.11597(7) 0.0245(2) Uani 1 1 d . . . . .
C5 C 0.07480(5) 1.10253(14) 0.14110(8) 0.0297(3) Uani 1 1 d . . . . .
C6 C 0.03755(6) 1.15791(17) 0.16296(9) 0.0398(4) Uani 1 1 d . . . . .
H6A H 0.0416 1.2269 0.1801 0.048 Uiso 1 1 calc R U . . .
C7 C -0.00525(6) 1.1141(2) 0.16013(10) 0.0457(5) Uani 1 1 d . . . . .
H7A H -0.0302 1.1535 0.1748 0.055 Uiso 1 1 calc R U . . .
C8 C -0.01201(5) 1.01342(18) 0.13614(9) 0.0391(4) Uani 1 1 d . . . . .
H8A H -0.0415 0.9842 0.1350 0.047 Uiso 1 1 calc R U . . .
C9 C 0.02405(5) 0.95398(14) 0.11350(7) 0.0292(3) Uani 1 1 d . . . . .
C10 C 0.19305(5) 0.75878(11) 0.11715(7) 0.0227(2) Uani 1 1 d . . . . .
C11 C 0.23828(5) 0.79073(12) 0.11940(7) 0.0241(2) Uani 1 1 d . . . . .
C12 C 0.27092(5) 0.71767(13) 0.14161(8) 0.0303(3) Uani 1 1 d . . . . .
H12A H 0.3020 0.7365 0.1433 0.036 Uiso 1 1 calc R U . . .
C13 C 0.25879(6) 0.61831(14) 0.16119(9) 0.0352(3) Uani 1 1 d . . . . .
H13A H 0.2815 0.5698 0.1763 0.042 Uiso 1 1 calc R U . . .
C14 C 0.21384(6) 0.58950(13) 0.15888(9) 0.0343(3) Uani 1 1 d . . . . .
H14A H 0.2060 0.5211 0.1728 0.041 Uiso 1 1 calc R U . . .
C15 C 0.17962(5) 0.65869(12) 0.13656(7) 0.0277(3) Uani 1 1 d . . . . .
C16 C 0.12362(8) 1.2302(2) 0.08398(12) 0.0524(5) Uani 1 1 d . . . . .
H16A H 0.1169 1.1948 0.0393 0.079 Uiso 1 1 calc R U . . .
H16B H 0.1541 1.2603 0.0845 0.079 Uiso 1 1 calc R U . . .
H16C H 0.1014 1.2858 0.0898 0.079 Uiso 1 1 calc R U . . .
C17 C 0.12118(5) 1.15238(14) 0.14326(9) 0.0321(3) Uani 1 1 d . . . . .
H17A H 0.1438 1.0963 0.1357 0.039 Uiso 1 1 calc R U . . .
C18 C 0.13384(8) 1.2036(2) 0.21351(11) 0.0507(5) Uani 1 1 d . . . . .
H18A H 0.1326 1.1517 0.2508 0.076 Uiso 1 1 calc R U . . .
H18B H 0.1125 1.2600 0.2218 0.076 Uiso 1 1 calc R U . . .
H18C H 0.1646 1.2319 0.2130 0.076 Uiso 1 1 calc R U . . .
C19 C 0.01015(9) 0.7738(2) 0.15488(13) 0.0620(7) Uani 1 1 d . . . . .
H19A H 0.0361 0.7825 0.1885 0.093 Uiso 1 1 calc R U . . .
H19B H 0.0079 0.7007 0.1405 0.093 Uiso 1 1 calc R U . . .
H19C H -0.0176 0.7945 0.1766 0.093 Uiso 1 1 calc R U . . .
C20 C 0.01668(5) 0.84186(15) 0.09112(9) 0.0333(3) Uani 1 1 d . . . . .
H20A H 0.0445 0.8175 0.0688 0.040 Uiso 1 1 calc R U . . .
C21 C -0.02326(6) 0.83014(18) 0.03785(10) 0.0428(4) Uani 1 1 d . . . . .
H21A H -0.0179 0.8723 -0.0035 0.064 Uiso 1 1 calc R U . . .
H21B H -0.0510 0.8537 0.0586 0.064 Uiso 1 1 calc R U . . .
H21C H -0.0265 0.7568 0.0243 0.064 Uiso 1 1 calc R U . . .
C22 C 0.26757(9) 0.96017(17) 0.16771(10) 0.0458(5) Uani 1 1 d . . . . .
H22A H 0.2431 0.9604 0.2002 0.069 Uiso 1 1 calc R U . . .
H22B H 0.2751 1.0320 0.1556 0.069 Uiso 1 1 calc R U . . .
H22C H 0.2943 0.9261 0.1898 0.069 Uiso 1 1 calc R U . . .
C23 C 0.25208(5) 0.90055(12) 0.10115(8) 0.0265(3) Uani 1 1 d . . . . .
H23A H 0.2247 0.9367 0.0799 0.032 Uiso 1 1 calc R U . . .
C24 C 0.28832(7) 0.90179(15) 0.04760(9) 0.0367(3) Uani 1 1 d . . . . .
H24A H 0.2772 0.8644 0.0055 0.055 Uiso 1 1 calc R U . . .
H24B H 0.3158 0.8678 0.0674 0.055 Uiso 1 1 calc R U . . .
H24C H 0.2952 0.9740 0.0355 0.055 Uiso 1 1 calc R U . . .
C25 C 0.11506(9) 0.6096(2) 0.20848(13) 0.0573(6) Uani 1 1 d . . . . .
H25A H 0.1194 0.6747 0.2347 0.086 Uiso 1 1 calc R U . . .
H25B H 0.1328 0.5541 0.2319 0.086 Uiso 1 1 calc R U . . .
H25C H 0.0829 0.5906 0.2062 0.086 Uiso 1 1 calc R U . . .
C26 C 0.13074(6) 0.62438(14) 0.13454(9) 0.0351(3) Uani 1 1 d . . . . .
H26A H 0.1119 0.6803 0.1112 0.042 Uiso 1 1 calc R U . . .
C27 C 0.12346(10) 0.5238(2) 0.09262(17) 0.0649(7) Uani 1 1 d . . . . .
H27A H 0.1318 0.5353 0.0445 0.097 Uiso 1 1 calc R U . . .
H27B H 0.0916 0.5034 0.0926 0.097 Uiso 1 1 calc R U . . .
H27C H 0.1424 0.4684 0.1139 0.097 Uiso 1 1 calc R U . . .
C28 C 0.21263(8) 0.87880(16) 0.47326(10) 0.0443(5) Uani 1 1 d . . . . .
H28A H 0.2343 0.8298 0.4956 0.066 Uiso 1 1 calc R U . . .
H28B H 0.1891 0.8952 0.5055 0.066 Uiso 1 1 calc R U . . .
H28C H 0.2284 0.9429 0.4612 0.066 Uiso 1 1 calc R U . . .
C29 C 0.15770(8) 0.69322(15) 0.41203(10) 0.0424(4) Uani 1 1 d . . . . .
H29A H 0.1788 0.6490 0.4399 0.064 Uiso 1 1 calc R U . . .
H29B H 0.1485 0.6576 0.3683 0.064 Uiso 1 1 calc R U . . .
H29C H 0.1309 0.7072 0.4384 0.064 Uiso 1 1 calc R U . . .
C30 C 0.23178(6) 0.78948(16) 0.33173(10) 0.0381(4) Uani 1 1 d . . . . .
H30A H 0.2530 0.7393 0.3539 0.057 Uiso 1 1 calc R U . . .
H30B H 0.2479 0.8538 0.3215 0.057 Uiso 1 1 calc R U . . .
H30C H 0.2184 0.7599 0.2882 0.057 Uiso 1 1 calc R U . . .
O1S O -0.0582(3) 1.3406(7) 0.0627(4) 0.137(3) Uiso 0.5 1 d D . P A 1
C1S C -0.0927(4) 1.3268(8) 0.1072(6) 0.122(3) Uiso 0.5 1 d D . P A 1
H1SA H -0.0880 1.2641 0.1368 0.146 Uiso 0.5 1 calc R U P A 1
H1SB H -0.1227 1.3230 0.0817 0.146 Uiso 0.5 1 calc DR U P A 1
C2S C -0.0874(4) 1.4208(8) 0.1469(6) 0.104(3) Uiso 0.5 1 d D . P A 1
H2SA H -0.1161 1.4604 0.1421 0.125 Uiso 0.5 1 calc R U P A 1
H2SB H -0.0822 1.4021 0.1968 0.125 Uiso 0.5 1 calc R U P A 1
C3S C -0.0520(4) 1.4864(10) 0.1282(7) 0.148(4) Uiso 0.5 1 d D . P A 1
H3SA H -0.0336 1.5098 0.1700 0.177 Uiso 0.5 1 calc R U P A 1
H3SB H -0.0639 1.5481 0.1023 0.177 Uiso 0.5 1 calc R U P A 1
C4S C -0.0234(4) 1.4146(9) 0.0802(7) 0.127(4) Uiso 0.5 1 d D . P A 1
H4SA H -0.0133 1.4520 0.0387 0.152 Uiso 0.5 1 calc R U P A 1
H4SB H 0.0030 1.3827 0.1061 0.152 Uiso 0.5 1 calc R U P A 1
O1SA O -0.0469(3) 1.3838(7) 0.2018(5) 0.145(3) Uiso 0.5 1 d D . P B 2
C1SA C -0.0797(5) 1.3695(14) 0.1464(7) 0.149(5) Uiso 0.5 1 d D . P B 2
H1SC H -0.1071 1.4120 0.1526 0.179 Uiso 0.5 1 calc R U P B 2
H1SD H -0.0884 1.2954 0.1407 0.179 Uiso 0.5 1 calc R U P B 2
C2SA C -0.0541(9) 1.407(3) 0.0882(13) 0.36(2) Uiso 0.5 1 d D . P B 2
H2SC H -0.0745 1.4512 0.0583 0.433 Uiso 0.5 1 calc R U P B 2
H2SD H -0.0462 1.3456 0.0599 0.433 Uiso 0.5 1 calc R U P B 2
C3SA C -0.0119(5) 1.4665(15) 0.1052(8) 0.168(6) Uiso 0.5 1 d D . P B 2
H3SC H 0.0149 1.4351 0.0847 0.201 Uiso 0.5 1 calc R U P B 2
H3SD H -0.0146 1.5407 0.0917 0.201 Uiso 0.5 1 calc R U P B 2
C4SA C -0.0120(5) 1.4511(12) 0.1803(7) 0.172(6) Uiso 0.5 1 d D . P B 2
H4SC H 0.0176 1.4220 0.1970 0.207 Uiso 0.5 1 calc R U P B 2
H4SD H -0.0154 1.5197 0.2030 0.207 Uiso 0.5 1 calc R U P B 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
Cu1 C1 1.8840(13) . ?
Cu1 Se1 2.2431(5) . ?
Se1 Si1 2.2505(6) . ?
Si1 C29 1.866(2) . ?
Si1 C30 1.8672(18) . ?
Si1 C28 1.8739(18) . ?
N1 C1 1.3599(16) . ?
N1 C2 1.3858(17) . ?
N1 C4 1.4416(18) . ?
N2 C1 1.3617(17) . ?
N2 C3 1.3890(16) . ?
N2 C10 1.4418(17) . ?
C2 C3 1.354(2) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C9 1.400(2) . ?
C4 C5 1.401(2) . ?
C5 C6 1.396(2) . ?
C5 C17 1.513(2) . ?
C6 C7 1.384(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.383(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.401(2) . ?
C8 H8A 0.9500 . ?
C9 C20 1.515(3) . ?
C10 C11 1.399(2) . ?
C10 C15 1.402(2) . ?
C11 C12 1.396(2) . ?
C11 C23 1.515(2) . ?
C12 C13 1.383(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.379(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.397(2) . ?
C14 H14A 0.9500 . ?
C15 C26 1.511(2) . ?
C16 C17 1.519(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.527(3) . ?
C17 H17A 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.524(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.526(2) . ?
C20 H20A 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.537(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.526(2) . ?
C23 H23A 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.529(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.530(3) . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
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 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O1S C1S 1.378(10) . ?
O1S C4S 1.429(12) . ?
C1S C2S 1.431(11) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.405(11) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.583(12) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O1SA C1SA 1.409(11) . ?
O1SA C4SA 1.425(11) . ?
C1SA C2SA 1.464(14) . ?
C1SA H1SC 0.9900 . ?
C1SA H1SD 0.9900 . ?
C2SA C3SA 1.488(14) . ?
C2SA H2SC 0.9900 . ?
C2SA H2SD 0.9900 . ?
C3SA C4SA 1.455(12) . ?
C3SA H3SC 0.9900 . ?
C3SA H3SD 0.9900 . ?
C4SA H4SC 0.9900 . ?
C4SA H4SD 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
C1 Cu1 Se1 170.68(4) . . ?
Cu1 Se1 Si1 100.422(15) . . ?
C29 Si1 C30 107.66(9) . . ?
C29 Si1 C28 110.90(10) . . ?
C30 Si1 C28 108.17(10) . . ?
C29 Si1 Se1 110.74(8) . . ?
C30 Si1 Se1 113.46(6) . . ?
C28 Si1 Se1 105.90(6) . . ?
C1 N1 C2 111.90(11) . . ?
C1 N1 C4 122.64(11) . . ?
C2 N1 C4 125.17(11) . . ?
C1 N2 C3 111.63(11) . . ?
C1 N2 C10 123.59(11) . . ?
C3 N2 C10 124.78(11) . . ?
N1 C1 N2 103.61(11) . . ?
N1 C1 Cu1 124.62(10) . . ?
N2 C1 Cu1 131.40(10) . . ?
C3 C2 N1 106.40(11) . . ?
C3 C2 H2A 126.8 . . ?
N1 C2 H2A 126.8 . . ?
C2 C3 N2 106.47(11) . . ?
C2 C3 H3A 126.8 . . ?
N2 C3 H3A 126.8 . . ?
C9 C4 C5 123.44(14) . . ?
C9 C4 N1 117.56(14) . . ?
C5 C4 N1 118.99(13) . . ?
C6 C5 C4 116.94(15) . . ?
C6 C5 C17 120.45(16) . . ?
C4 C5 C17 122.59(14) . . ?
C7 C6 C5 121.17(18) . . ?
C7 C6 H6A 119.4 . . ?
C5 C6 H6A 119.4 . . ?
C8 C7 C6 120.51(16) . . ?
C8 C7 H7A 119.7 . . ?
C6 C7 H7A 119.7 . . ?
C7 C8 C9 120.93(16) . . ?
C7 C8 H8A 119.5 . . ?
C9 C8 H8A 119.5 . . ?
C4 C9 C8 116.99(16) . . ?
C4 C9 C20 122.57(14) . . ?
C8 C9 C20 120.37(15) . . ?
C11 C10 C15 123.09(13) . . ?
C11 C10 N2 118.46(13) . . ?
C15 C10 N2 118.45(13) . . ?
C12 C11 C10 117.19(14) . . ?
C12 C11 C23 120.36(14) . . ?
C10 C11 C23 122.41(12) . . ?
C13 C12 C11 121.15(15) . . ?
C13 C12 H12A 119.4 . . ?
C11 C12 H12A 119.4 . . ?
C14 C13 C12 120.22(15) . . ?
C14 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
C13 C14 C15 121.40(16) . . ?
C13 C14 H14A 119.3 . . ?
C15 C14 H14A 119.3 . . ?
C14 C15 C10 116.95(15) . . ?
C14 C15 C26 119.97(15) . . ?
C10 C15 C26 123.08(14) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C5 C17 C16 109.80(14) . . ?
C5 C17 C18 112.57(15) . . ?
C16 C17 C18 110.96(18) . . ?
C5 C17 H17A 107.8 . . ?
C16 C17 H17A 107.8 . . ?
C18 C17 H17A 107.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C9 C20 C19 109.89(17) . . ?
C9 C20 C21 112.17(15) . . ?
C19 C20 C21 110.65(16) . . ?
C9 C20 H20A 108.0 . . ?
C19 C20 H20A 108.0 . . ?
C21 C20 H20A 108.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C11 C23 C24 111.96(13) . . ?
C11 C23 C22 110.10(13) . . ?
C24 C23 C22 111.47(15) . . ?
C11 C23 H23A 107.7 . . ?
C24 C23 H23A 107.7 . . ?
C22 C23 H23A 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C15 C26 C25 110.62(16) . . ?
C15 C26 C27 111.49(17) . . ?
C25 C26 C27 109.99(19) . . ?
C15 C26 H26A 108.2 . . ?
C25 C26 H26A 108.2 . . ?
C27 C26 H26A 108.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C1S O1S C4S 119.3(9) . . ?
O1S C1S C2S 99.1(9) . . ?
O1S C1S H1SA 111.9 . . ?
C2S C1S H1SA 111.9 . . ?
O1S C1S H1SB 111.9 . . ?
C2S C1S H1SB 111.9 . . ?
H1SA C1S H1SB 109.6 . . ?
C3S C2S C1S 115.5(10) . . ?
C3S C2S H2SA 108.4 . . ?
C1S C2S H2SA 108.4 . . ?
C3S C2S H2SB 108.4 . . ?
C1S C2S H2SB 108.4 . . ?
H2SA C2S H2SB 107.5 . . ?
C2S C3S C4S 103.3(10) . . ?
C2S C3S H3SA 111.1 . . ?
C4S C3S H3SA 111.1 . . ?
C2S C3S H3SB 111.1 . . ?
C4S C3S H3SB 111.1 . . ?
H3SA C3S H3SB 109.1 . . ?
O1S C4S C3S 96.9(9) . . ?
O1S C4S H4SA 112.4 . . ?
C3S C4S H4SA 112.4 . . ?
O1S C4S H4SB 112.4 . . ?
C3S C4S H4SB 112.4 . . ?
H4SA C4S H4SB 109.9 . . ?
C1SA O1SA C4SA 109.9(11) . . ?
O1SA C1SA C2SA 99.8(15) . . ?
O1SA C1SA H1SC 111.8 . . ?
C2SA C1SA H1SC 111.8 . . ?
O1SA C1SA H1SD 111.8 . . ?
C2SA C1SA H1SD 111.8 . . ?
H1SC C1SA H1SD 109.5 . . ?
C1SA C2SA C3SA 117.7(19) . . ?
C1SA C2SA H2SC 107.9 . . ?
C3SA C2SA H2SC 107.9 . . ?
C1SA C2SA H2SD 107.9 . . ?
C3SA C2SA H2SD 107.9 . . ?
H2SC C2SA H2SD 107.2 . . ?
C4SA C3SA C2SA 95.7(15) . . ?
C4SA C3SA H3SC 112.6 . . ?
C2SA C3SA H3SC 112.6 . . ?
C4SA C3SA H3SD 112.6 . . ?
C2SA C3SA H3SD 112.6 . . ?
H3SC C3SA H3SD 110.1 . . ?
O1SA C4SA C3SA 114.2(12) . . ?
O1SA C4SA H4SC 108.7 . . ?
C3SA C4SA H4SC 108.7 . . ?
O1SA C4SA H4SD 108.7 . . ?
C3SA C4SA H4SD 108.7 . . ?
H4SC C4SA H4SD 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 -0.46(16) . . . . ?
C4 N1 C1 N2 173.58(12) . . . . ?
C2 N1 C1 Cu1 173.21(10) . . . . ?
C4 N1 C1 Cu1 -12.74(19) . . . . ?
C3 N2 C1 N1 0.45(16) . . . . ?
C10 N2 C1 N1 -178.40(12) . . . . ?
C3 N2 C1 Cu1 -172.60(11) . . . . ?
C10 N2 C1 Cu1 8.5(2) . . . . ?
C1 N1 C2 C3 0.31(17) . . . . ?
C4 N1 C2 C3 -173.56(14) . . . . ?
N1 C2 C3 N2 -0.01(16) . . . . ?
C1 N2 C3 C2 -0.29(17) . . . . ?
C10 N2 C3 C2 178.56(13) . . . . ?
C1 N1 C4 C9 -93.75(16) . . . . ?
C2 N1 C4 C9 79.49(18) . . . . ?
C1 N1 C4 C5 85.06(17) . . . . ?
C2 N1 C4 C5 -101.70(16) . . . . ?
C9 C4 C5 C6 -1.5(2) . . . . ?
N1 C4 C5 C6 179.73(14) . . . . ?
C9 C4 C5 C17 -179.95(14) . . . . ?
N1 C4 C5 C17 1.3(2) . . . . ?
C4 C5 C6 C7 0.4(3) . . . . ?
C17 C5 C6 C7 178.81(18) . . . . ?
C5 C6 C7 C8 0.7(3) . . . . ?
C6 C7 C8 C9 -0.7(3) . . . . ?
C5 C4 C9 C8 1.5(2) . . . . ?
N1 C4 C9 C8 -179.70(13) . . . . ?
C5 C4 C9 C20 -175.39(14) . . . . ?
N1 C4 C9 C20 3.4(2) . . . . ?
C7 C8 C9 C4 -0.4(3) . . . . ?
C7 C8 C9 C20 176.63(17) . . . . ?
C1 N2 C10 C11 -102.83(16) . . . . ?
C3 N2 C10 C11 78.46(17) . . . . ?
C1 N2 C10 C15 77.62(17) . . . . ?
C3 N2 C10 C15 -101.08(16) . . . . ?
C15 C10 C11 C12 0.6(2) . . . . ?
N2 C10 C11 C12 -178.92(12) . . . . ?
C15 C10 C11 C23 -177.35(13) . . . . ?
N2 C10 C11 C23 3.12(19) . . . . ?
C10 C11 C12 C13 -0.7(2) . . . . ?
C23 C11 C12 C13 177.35(14) . . . . ?
C11 C12 C13 C14 0.2(2) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C13 C14 C15 C10 -0.4(2) . . . . ?
C13 C14 C15 C26 179.85(16) . . . . ?
C11 C10 C15 C14 -0.1(2) . . . . ?
N2 C10 C15 C14 179.45(13) . . . . ?
C11 C10 C15 C26 179.63(14) . . . . ?
N2 C10 C15 C26 -0.8(2) . . . . ?
C6 C5 C17 C16 -74.9(2) . . . . ?
C4 C5 C17 C16 103.4(2) . . . . ?
C6 C5 C17 C18 49.2(2) . . . . ?
C4 C5 C17 C18 -132.41(18) . . . . ?
C4 C9 C20 C19 104.13(19) . . . . ?
C8 C9 C20 C19 -72.7(2) . . . . ?
C4 C9 C20 C21 -132.34(16) . . . . ?
C8 C9 C20 C21 50.8(2) . . . . ?
C12 C11 C23 C24 53.43(18) . . . . ?
C10 C11 C23 C24 -128.67(15) . . . . ?
C12 C11 C23 C22 -71.16(19) . . . . ?
C10 C11 C23 C22 106.74(17) . . . . ?
C14 C15 C26 C25 69.3(2) . . . . ?
C10 C15 C26 C25 -110.40(19) . . . . ?
C14 C15 C26 C27 -53.4(2) . . . . ?
C10 C15 C26 C27 126.9(2) . . . . ?
C4S O1S C1S C2S 17.7(13) . . . . ?
O1S C1S C2S C3S -0.5(15) . . . . ?
C1S C2S C3S C4S -13.5(16) . . . . ?
C1S O1S C4S C3S -25.0(13) . . . . ?
C2S C3S C4S O1S 20.5(13) . . . . ?
C4SA O1SA C1SA C2SA 16(2) . . . . ?
O1SA C1SA C2SA C3SA -14(4) . . . . ?
C1SA C2SA C3SA C4SA 6(4) . . . . ?
C1SA O1SA C4SA C3SA -14.9(19) . . . . ?
C2SA C3SA C4SA O1SA 5(2) . . . . ?

_refine_diff_density_max         0.868
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.240

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measurement_device       'κ-geometry diffractometer'

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

data_b15221[Compound3]
_database_code_depnum_ccdc_archive 'CCDC 1045226'
_audit_update_record             
;
2015-01-23 deposited with the CCDC.
2015-04-10 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H45 Cu N2 Si Te'
_chemical_formula_weight         652.91
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'
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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.789(3)
_cell_length_b                   21.443(11)
_cell_length_c                   15.580(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.673(19)
_cell_angle_gamma                90
_cell_volume                     3214(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    110
_cell_measurement_reflns_used    9369
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      36.00
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.126
_exptl_absorpt_coefficient_mu    1.626
_shelx_estimated_absorpt_T_min   0.655
_shelx_estimated_absorpt_T_max   0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6635
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            109050
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.634
_diffrn_reflns_theta_max         32.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11631
_reflns_number_gt                10235
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       Apex2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT
_computing_structure_refinement  SHELXL-2014
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0554P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         11631
_refine_ls_number_parameters     320
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_ref         0.0984
_refine_ls_wR_factor_gt          0.0836
_refine_ls_goodness_of_fit_ref   1.313
_refine_ls_restrained_S_all      1.314
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.35716(2) 0.69762(2) 0.26320(2) 0.01672(5) Uani 1 1 d . . . . .
Te1 Te 0.29670(2) 0.71037(2) 0.40616(2) 0.02428(4) Uani 1 1 d . . . . .
Si3 Si 0.23954(4) 0.59843(2) 0.42179(3) 0.02041(9) Uani 1 1 d . . . . .
N1 N 0.48086(11) 0.73624(6) 0.11515(8) 0.0153(2) Uani 1 1 d . . . . .
N2 N 0.40852(12) 0.64234(6) 0.09784(8) 0.0154(2) Uani 1 1 d . . . . .
C1 C 0.41565(13) 0.69118(7) 0.15373(9) 0.0149(2) Uani 1 1 d . . . . .
C2 C 0.51497(15) 0.71608(7) 0.03762(10) 0.0192(3) Uani 1 1 d . . . . .
H2A H 0.5612 0.7393 -0.0003 0.023 Uiso 1 1 calc R U . . .
C3 C 0.46944(14) 0.65672(7) 0.02653(10) 0.0196(3) Uani 1 1 d . . . . .
H3A H 0.4775 0.6299 -0.0209 0.023 Uiso 1 1 calc R U . . .
C4 C 0.50859(14) 0.79710(6) 0.15334(10) 0.0155(2) Uani 1 1 d . . . . .
C5 C 0.63408(14) 0.80670(7) 0.21128(10) 0.0181(3) Uani 1 1 d . . . . .
C6 C 0.65531(16) 0.86512(8) 0.24995(10) 0.0226(3) Uani 1 1 d . . . . .
H6A H 0.7396 0.8734 0.2894 0.027 Uiso 1 1 calc R U . . .
C7 C 0.55559(17) 0.91172(8) 0.23201(11) 0.0246(3) Uani 1 1 d . . . . .
H7A H 0.5714 0.9511 0.2599 0.030 Uiso 1 1 calc R U . . .
C8 C 0.43327(16) 0.90088(7) 0.17359(11) 0.0232(3) Uani 1 1 d . . . . .
H8A H 0.3662 0.9332 0.1613 0.028 Uiso 1 1 calc R U . . .
C9 C 0.40674(13) 0.84323(7) 0.13251(10) 0.0185(3) Uani 1 1 d . . . . .
C10 C 0.35203(14) 0.58239(7) 0.11379(9) 0.0165(2) Uani 1 1 d . . . . .
C11 C 0.44572(14) 0.53445(7) 0.14388(9) 0.0182(3) Uani 1 1 d . . . . .
C12 C 0.38997(16) 0.47605(7) 0.15870(10) 0.0224(3) Uani 1 1 d . . . . .
H12A H 0.4504 0.4423 0.1786 0.027 Uiso 1 1 calc R U . . .
C13 C 0.24696(17) 0.46718(8) 0.14449(11) 0.0254(3) Uani 1 1 d . . . . .
H13A H 0.2104 0.4274 0.1547 0.030 Uiso 1 1 calc R U . . .
C14 C 0.15706(16) 0.51606(8) 0.11554(11) 0.0237(3) Uani 1 1 d . . . . .
H14A H 0.0596 0.5091 0.1066 0.028 Uiso 1 1 calc R U . . .
C15 C 0.20612(14) 0.57486(7) 0.09925(9) 0.0185(3) Uani 1 1 d . . . . .
C16 C 0.7541(2) 0.73370(13) 0.32706(15) 0.0475(6) Uani 1 1 d . . . . .
H16A H 0.6613 0.7236 0.3381 0.071 Uiso 1 1 calc R U . . .
H16B H 0.8133 0.6966 0.3369 0.071 Uiso 1 1 calc R U . . .
H16C H 0.7949 0.7670 0.3667 0.071 Uiso 1 1 calc R U . . .
C17 C 0.74307(15) 0.75534(8) 0.23304(11) 0.0247(3) Uani 1 1 d D . . . .
H17A H 0.7066 0.7189 0.1957 0.030 Uiso 1 1 calc R U . A 1
C18 C 0.8800(3) 0.77246(16) 0.2075(3) 0.0352(6) Uani 0.7 1 d D . P B 1
H18A H 0.8635 0.7858 0.1463 0.053 Uiso 0.7 1 calc R U P B 1
H18B H 0.9233 0.8066 0.2448 0.053 Uiso 0.7 1 calc R U P B 1
H18C H 0.9417 0.7361 0.2149 0.053 Uiso 0.7 1 calc R U P B 1
C18A C 0.8876(6) 0.7860(4) 0.2373(7) 0.043(2) Uiso 0.3 1 d D . P B 2
H18D H 0.8949 0.8023 0.1796 0.065 Uiso 0.3 1 calc R U P B 2
H18E H 0.8988 0.8201 0.2798 0.065 Uiso 0.3 1 calc R U P B 2
H18F H 0.9605 0.7548 0.2553 0.065 Uiso 0.3 1 calc R U P B 2
C19 C 0.15025(17) 0.82954(13) 0.11963(15) 0.0445(6) Uani 1 1 d . . . . .
H19A H 0.0631 0.8221 0.0785 0.067 Uiso 1 1 calc R U . . .
H19B H 0.1659 0.7957 0.1626 0.067 Uiso 1 1 calc R U . . .
H19C H 0.1445 0.8693 0.1497 0.067 Uiso 1 1 calc R U . . .
C20 C 0.27074(15) 0.83177(8) 0.06973(11) 0.0233(3) Uani 1 1 d . . . . .
H20A H 0.2769 0.7902 0.0417 0.028 Uiso 1 1 calc R U . . .
C21 C 0.24316(19) 0.88066(9) -0.00221(11) 0.0312(4) Uani 1 1 d . . . . .
H21A H 0.1547 0.8715 -0.0411 0.047 Uiso 1 1 calc R U . . .
H21B H 0.2385 0.9220 0.0239 0.047 Uiso 1 1 calc R U . . .
H21C H 0.3185 0.8799 -0.0358 0.047 Uiso 1 1 calc R U . . .
C22 C 0.66462(18) 0.53595(12) 0.25857(12) 0.0378(5) Uani 1 1 d . . . . .
H22A H 0.7653 0.5426 0.2679 0.057 Uiso 1 1 calc R U . . .
H22B H 0.6227 0.5662 0.2931 0.057 Uiso 1 1 calc R U . . .
H22C H 0.6455 0.4936 0.2767 0.057 Uiso 1 1 calc R U . . .
C23 C 0.60257(14) 0.54444(7) 0.16163(10) 0.0209(3) Uani 1 1 d . . . . .
H23A H 0.6207 0.5884 0.1453 0.025 Uiso 1 1 calc R U . . .
C24 C 0.67290(17) 0.50099(9) 0.10513(11) 0.0262(3) Uani 1 1 d . . . . .
H24A H 0.7735 0.5082 0.1176 0.039 Uiso 1 1 calc R U . . .
H24B H 0.6536 0.4575 0.1184 0.039 Uiso 1 1 calc R U . . .
H24C H 0.6366 0.5094 0.0433 0.039 Uiso 1 1 calc R U . . .
C25 C -0.03868(19) 0.62126(11) 0.08428(15) 0.0392(5) Uani 1 1 d . . . . .
H25A H -0.0953 0.6572 0.0606 0.059 Uiso 1 1 calc R U . . .
H25B H -0.0806 0.5829 0.0569 0.059 Uiso 1 1 calc R U . . .
H25C H -0.0342 0.6190 0.1476 0.059 Uiso 1 1 calc R U . . .
C26 C 0.10903(14) 0.62855(7) 0.06498(10) 0.0215(3) Uani 1 1 d . . . . .
H26A H 0.1497 0.6679 0.0933 0.026 Uiso 1 1 calc R U . . .
C27 C 0.09805(19) 0.63540(10) -0.03370(13) 0.0345(4) Uani 1 1 d . . . . .
H27A H 0.0354 0.6700 -0.0548 0.052 Uiso 1 1 calc R U . . .
H27B H 0.1903 0.6438 -0.0469 0.052 Uiso 1 1 calc R U . . .
H27C H 0.0613 0.5967 -0.0627 0.052 Uiso 1 1 calc R U . . .
C28 C 0.36763(18) 0.54654(9) 0.38125(13) 0.0308(4) Uani 1 1 d . . . . .
H28A H 0.3673 0.5556 0.3196 0.046 Uiso 1 1 calc R U . . .
H28B H 0.4608 0.5540 0.4154 0.046 Uiso 1 1 calc R U . . .
H28C H 0.3418 0.5028 0.3876 0.046 Uiso 1 1 calc R U . . .
C29 C 0.2397(3) 0.58140(10) 0.53934(13) 0.0443(5) Uani 1 1 d . . . . .
H29A H 0.1726 0.6086 0.5604 0.066 Uiso 1 1 calc R U . . .
H29B H 0.2139 0.5377 0.5457 0.066 Uiso 1 1 calc R U . . .
H29C H 0.3328 0.5889 0.5736 0.066 Uiso 1 1 calc R U . . .
C30 C 0.06269(18) 0.57993(10) 0.35735(16) 0.0414(5) Uani 1 1 d . . . . .
H30A H 0.0609 0.5886 0.2954 0.062 Uiso 1 1 calc R U . . .
H30B H 0.0418 0.5358 0.3647 0.062 Uiso 1 1 calc R U . . .
H30C H -0.0070 0.6057 0.3783 0.062 Uiso 1 1 calc R U . . .


_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 C1 1.9019(16) . ?
Cu1 Te1 2.4238(9) . ?
Te1 Si3 2.4870(13) . ?
Si3 C29 1.867(2) . ?
Si3 C28 1.8716(18) . ?
Si3 C30 1.876(2) . ?
N1 C1 1.3582(18) . ?
N1 C2 1.381(2) . ?
N1 C4 1.4391(19) . ?
N2 C1 1.3555(18) . ?
N2 C3 1.3895(19) . ?
N2 C10 1.4390(19) . ?
C2 C3 1.349(2) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C5 1.398(2) . ?
C4 C9 1.399(2) . ?
C5 C6 1.389(2) . ?
C5 C17 1.527(2) . ?
C6 C7 1.389(2) . ?
C6 H6A 0.9500 . ?
C7 C8 1.383(2) . ?
C7 H7A 0.9500 . ?
C8 C9 1.394(2) . ?
C8 H8A 0.9500 . ?
C9 C20 1.519(2) . ?
C10 C11 1.399(2) . ?
C10 C15 1.4135(19) . ?
C11 C12 1.402(2) . ?
C11 C23 1.524(2) . ?
C12 C13 1.389(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.389(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.389(2) . ?
C14 H14A 0.9500 . ?
C15 C26 1.525(2) . ?
C16 C17 1.521(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.512(3) . ?
C17 C18A 1.550(5) . ?
C17 H17A 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19 C20 1.529(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.522(2) . ?
C20 H20A 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.531(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.530(2) . ?
C23 H23A 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.538(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.528(3) . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
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 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
C1 Cu1 Te1 176.00(4) . . ?
Cu1 Te1 Si3 94.517(15) . . ?
C29 Si3 C28 109.62(11) . . ?
C29 Si3 C30 108.47(11) . . ?
C28 Si3 C30 107.65(10) . . ?
C29 Si3 Te1 109.00(7) . . ?
C28 Si3 Te1 111.34(6) . . ?
C30 Si3 Te1 110.72(7) . . ?
C1 N1 C2 111.97(12) . . ?
C1 N1 C4 122.03(12) . . ?
C2 N1 C4 126.01(12) . . ?
C1 N2 C3 111.32(12) . . ?
C1 N2 C10 123.71(12) . . ?
C3 N2 C10 124.88(12) . . ?
N2 C1 N1 103.76(12) . . ?
N2 C1 Cu1 130.09(10) . . ?
N1 C1 Cu1 126.12(11) . . ?
C3 C2 N1 106.24(13) . . ?
C3 C2 H2A 126.9 . . ?
N1 C2 H2A 126.9 . . ?
C2 C3 N2 106.71(13) . . ?
C2 C3 H3A 126.6 . . ?
N2 C3 H3A 126.6 . . ?
C5 C4 C9 123.27(14) . . ?
C5 C4 N1 118.44(12) . . ?
C9 C4 N1 118.26(12) . . ?
C6 C5 C4 117.12(13) . . ?
C6 C5 C17 120.79(13) . . ?
C4 C5 C17 122.08(14) . . ?
C7 C6 C5 121.23(14) . . ?
C7 C6 H6A 119.4 . . ?
C5 C6 H6A 119.4 . . ?
C8 C7 C6 120.15(15) . . ?
C8 C7 H7A 119.9 . . ?
C6 C7 H7A 119.9 . . ?
C7 C8 C9 121.07(14) . . ?
C7 C8 H8A 119.5 . . ?
C9 C8 H8A 119.5 . . ?
C8 C9 C4 117.15(13) . . ?
C8 C9 C20 120.37(13) . . ?
C4 C9 C20 122.47(13) . . ?
C11 C10 C15 123.36(13) . . ?
C11 C10 N2 117.71(12) . . ?
C15 C10 N2 118.93(13) . . ?
C10 C11 C12 117.41(13) . . ?
C10 C11 C23 122.22(13) . . ?
C12 C11 C23 120.36(13) . . ?
C13 C12 C11 120.50(14) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
C14 C13 C12 120.50(15) . . ?
C14 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C13 C14 C15 121.64(14) . . ?
C13 C14 H14A 119.2 . . ?
C15 C14 H14A 119.2 . . ?
C14 C15 C10 116.60(14) . . ?
C14 C15 C26 122.35(13) . . ?
C10 C15 C26 121.03(13) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C16 114.76(19) . . ?
C18 C17 C5 112.53(17) . . ?
C16 C17 C5 110.85(15) . . ?
C16 C17 C18A 100.7(4) . . ?
C5 C17 C18A 107.4(4) . . ?
C18 C17 H17A 106.0 . . ?
C16 C17 H17A 106.0 . . ?
C5 C17 H17A 106.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C9 C20 C21 112.19(13) . . ?
C9 C20 C19 110.15(15) . . ?
C21 C20 C19 110.35(15) . . ?
C9 C20 H20A 108.0 . . ?
C21 C20 H20A 108.0 . . ?
C19 C20 H20A 108.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C11 C23 C24 110.82(12) . . ?
C11 C23 C22 111.38(13) . . ?
C24 C23 C22 110.89(14) . . ?
C11 C23 H23A 107.9 . . ?
C24 C23 H23A 107.9 . . ?
C22 C23 H23A 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C15 C26 C27 110.36(13) . . ?
C15 C26 C25 113.72(14) . . ?
C27 C26 C25 108.22(14) . . ?
C15 C26 H26A 108.1 . . ?
C27 C26 H26A 108.1 . . ?
C25 C26 H26A 108.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si3 C28 H28A 109.5 . . ?
Si3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si3 C29 H29A 109.5 . . ?
Si3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N2 C1 N1 0.61(15) . . . . ?
C10 N2 C1 N1 177.26(12) . . . . ?
C3 N2 C1 Cu1 -177.22(10) . . . . ?
C10 N2 C1 Cu1 -0.6(2) . . . . ?
C2 N1 C1 N2 -0.58(15) . . . . ?
C4 N1 C1 N2 179.40(12) . . . . ?
C2 N1 C1 Cu1 177.37(10) . . . . ?
C4 N1 C1 Cu1 -2.66(18) . . . . ?
C1 N1 C2 C3 0.33(16) . . . . ?
C4 N1 C2 C3 -179.64(13) . . . . ?
N1 C2 C3 N2 0.05(16) . . . . ?
C1 N2 C3 C2 -0.43(16) . . . . ?
C10 N2 C3 C2 -177.03(13) . . . . ?
C1 N1 C4 C5 89.63(17) . . . . ?
C2 N1 C4 C5 -90.40(18) . . . . ?
C1 N1 C4 C9 -88.57(17) . . . . ?
C2 N1 C4 C9 91.40(17) . . . . ?
C9 C4 C5 C6 0.8(2) . . . . ?
N1 C4 C5 C6 -177.31(13) . . . . ?
C9 C4 C5 C17 179.74(14) . . . . ?
N1 C4 C5 C17 1.6(2) . . . . ?
C4 C5 C6 C7 0.3(2) . . . . ?
C17 C5 C6 C7 -178.62(15) . . . . ?
C5 C6 C7 C8 -1.1(3) . . . . ?
C6 C7 C8 C9 0.8(3) . . . . ?
C7 C8 C9 C4 0.3(2) . . . . ?
C7 C8 C9 C20 178.93(15) . . . . ?
C5 C4 C9 C8 -1.1(2) . . . . ?
N1 C4 C9 C8 177.00(13) . . . . ?
C5 C4 C9 C20 -179.69(14) . . . . ?
N1 C4 C9 C20 -1.6(2) . . . . ?
C1 N2 C10 C11 -101.10(16) . . . . ?
C3 N2 C10 C11 75.10(18) . . . . ?
C1 N2 C10 C15 78.36(17) . . . . ?
C3 N2 C10 C15 -105.45(16) . . . . ?
C15 C10 C11 C12 1.0(2) . . . . ?
N2 C10 C11 C12 -179.57(13) . . . . ?
C15 C10 C11 C23 -178.09(13) . . . . ?
N2 C10 C11 C23 1.3(2) . . . . ?
C10 C11 C12 C13 -0.6(2) . . . . ?
C23 C11 C12 C13 178.52(15) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C12 C13 C14 C15 0.5(3) . . . . ?
C13 C14 C15 C10 -0.1(2) . . . . ?
C13 C14 C15 C26 178.23(15) . . . . ?
C11 C10 C15 C14 -0.7(2) . . . . ?
N2 C10 C15 C14 179.92(13) . . . . ?
C11 C10 C15 C26 -179.01(14) . . . . ?
N2 C10 C15 C26 1.6(2) . . . . ?
C6 C5 C17 C18 -62.2(3) . . . . ?
C4 C5 C17 C18 118.9(2) . . . . ?
C6 C5 C17 C16 67.8(2) . . . . ?
C4 C5 C17 C16 -111.10(19) . . . . ?
C6 C5 C17 C18A -41.3(4) . . . . ?
C4 C5 C17 C18A 139.8(4) . . . . ?
C8 C9 C20 C21 53.9(2) . . . . ?
C4 C9 C20 C21 -127.60(16) . . . . ?
C8 C9 C20 C19 -69.5(2) . . . . ?
C4 C9 C20 C19 109.06(18) . . . . ?
C10 C11 C23 C24 -120.54(16) . . . . ?
C12 C11 C23 C24 60.39(19) . . . . ?
C10 C11 C23 C22 115.50(17) . . . . ?
C12 C11 C23 C22 -63.6(2) . . . . ?
C14 C15 C26 C27 -98.90(18) . . . . ?
C10 C15 C26 C27 79.35(18) . . . . ?
C14 C15 C26 C25 22.9(2) . . . . ?
C10 C15 C26 C25 -158.82(15) . . . . ?

_refine_diff_density_max         1.210
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.255
_shelxl_version_number           2014/6

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measurement_device       'κ-geometry diffractometer'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b15257[Compound4]
_database_code_depnum_ccdc_archive 'CCDC 1045227'
_audit_update_record             
;
2015-01-26 deposited with the CCDC.
2015-04-10 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H80 Cl8 Cu2 Hg N4 S2'
_chemical_formula_weight         1508.65
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'
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'
Hg Hg -2.3894 9.2266 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.026(3)
_cell_length_b                   16.803(3)
_cell_length_c                   16.264(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.93(3)
_cell_angle_gamma                90
_cell_volume                     3405.6(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    110
_cell_measurement_reflns_used    9963
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      29.58
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_F_000             1524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.108
_exptl_absorpt_coefficient_mu    3.279
_shelx_estimated_absorpt_T_min   0.415
_shelx_estimated_absorpt_T_max   0.718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5548
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18008
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.771
_diffrn_reflns_theta_max         24.247
_diffrn_reflns_theta_full        24.247
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5492
_reflns_number_gt                4646
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       Apex2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT
_computing_structure_refinement  SHELXL-2014
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0890P)²+15.0081P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         5492
_refine_ls_number_parameters     362
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1676
_refine_ls_wR_factor_gt          0.1454
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_restrained_S_all      1.221
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.5000 0.5000 0.5000 0.02055(18) Uani 1 2 d S . P . .
Cu1 Cu 0.37028(8) 0.44746(5) 0.32074(6) 0.0238(3) Uani 1 1 d . . . . .
S1 S 0.41883(16) 0.56265(11) 0.37105(13) 0.0266(5) Uani 1 1 d . . . . .
N1 N 0.2278(6) 0.3107(4) 0.2630(4) 0.0306(16) Uani 1 1 d . . . . .
N2 N 0.3783(6) 0.2963(5) 0.2348(5) 0.043(2) Uani 1 1 d . . . . .
C1 C 0.3234(7) 0.3470(5) 0.2714(5) 0.0295(19) Uani 1 1 d . . . . .
C2 C 0.2215(9) 0.2383(6) 0.2207(7) 0.046(2) Uani 1 1 d . . . . .
H2A H 0.1625 0.2025 0.2061 0.056 Uiso 1 1 calc R U . . .
C3 C 0.3182(9) 0.2293(6) 0.2043(7) 0.053(3) Uani 1 1 d . . . . .
H3A H 0.3398 0.1850 0.1770 0.063 Uiso 1 1 calc R U . . .
C4 C 0.1447(6) 0.3393(5) 0.2976(5) 0.0274(18) Uani 1 1 d . . . . .
C5 C 0.0665(7) 0.3878(6) 0.2447(6) 0.040(2) Uani 1 1 d . . . . .
C6 C -0.0143(9) 0.4108(7) 0.2781(9) 0.061(3) Uani 1 1 d . . . . .
H6A H -0.0701 0.4435 0.2441 0.073 Uiso 1 1 calc R U . . .
C7 C -0.0181(8) 0.3890(8) 0.3575(10) 0.067(4) Uani 1 1 d . . . . .
H7A H -0.0752 0.4071 0.3781 0.081 Uiso 1 1 calc R U . . .
C8 C 0.0623(9) 0.3396(7) 0.4094(8) 0.056(3) Uani 1 1 d . . . . .
H8A H 0.0586 0.3237 0.4646 0.067 Uiso 1 1 calc R U . . .
C9 C 0.1471(7) 0.3139(5) 0.3802(6) 0.038(2) Uani 1 1 d . . . . .
C10 C 0.4901(8) 0.3093(6) 0.2319(7) 0.044(2) Uani 1 1 d . . . . .
C11 C 0.5006(9) 0.3503(7) 0.1619(8) 0.054(3) Uani 1 1 d . . . . .
C12 C 0.6076(9) 0.3640(9) 0.1596(9) 0.071(4) Uani 1 1 d . . . . .
H12A H 0.6202 0.3926 0.1131 0.085 Uiso 1 1 calc R U . . .
C13 C 0.6912(10) 0.3363(9) 0.2237(10) 0.077(4) Uani 1 1 d . . . . .
H13A H 0.7621 0.3454 0.2210 0.093 Uiso 1 1 calc R U . . .
C14 C 0.6768(10) 0.2959(9) 0.2918(10) 0.081(5) Uani 1 1 d . . . . .
H14A H 0.7380 0.2784 0.3359 0.097 Uiso 1 1 calc R U . . .
C15 C 0.5716(9) 0.2788(8) 0.2992(8) 0.062(3) Uani 1 1 d . . . . .
C16 C 0.1169(13) 0.5023(7) 0.1650(11) 0.078(4) Uani 1 1 d . U . . .
H16A H 0.1129 0.5226 0.1076 0.118 Uiso 1 1 calc R U . . .
H16B H 0.1917 0.5033 0.2011 0.118 Uiso 1 1 calc R U . . .
H16C H 0.0732 0.5359 0.1909 0.118 Uiso 1 1 calc R U . . .
C17 C 0.0740(10) 0.4151(7) 0.1575(8) 0.063(3) Uani 1 1 d . U . . .
H17A H 0.1264 0.3801 0.1404 0.075 Uiso 1 1 calc R U . . .
C18 C -0.0337(11) 0.4088(9) 0.0893(9) 0.085(4) Uani 1 1 d . U . . .
H18A H -0.0528 0.3526 0.0782 0.128 Uiso 1 1 calc R U . . .
H18B H -0.0291 0.4341 0.0362 0.128 Uiso 1 1 calc R U . . .
H18C H -0.0887 0.4356 0.1095 0.128 Uiso 1 1 calc R U . . .
C19 C 0.2911(13) 0.2996(9) 0.5213(9) 0.090(4) Uani 1 1 d . U . . .
H19A H 0.2990 0.3570 0.5143 0.135 Uiso 1 1 calc R U . . .
H19B H 0.3621 0.2755 0.5450 0.135 Uiso 1 1 calc R U . . .
H19C H 0.2477 0.2902 0.5605 0.135 Uiso 1 1 calc R U . . .
C20 C 0.2359(9) 0.2624(6) 0.4343(7) 0.051(3) Uani 1 1 d . U . . .
H20A H 0.2914 0.2594 0.4030 0.061 Uiso 1 1 calc R U . . .
C21 C 0.1987(12) 0.1777(8) 0.4405(11) 0.089(4) Uani 1 1 d . U . . .
H21A H 0.1671 0.1563 0.3826 0.134 Uiso 1 1 calc R U . . .
H21B H 0.1449 0.1772 0.4719 0.134 Uiso 1 1 calc R U . . .
H21C H 0.2601 0.1448 0.4711 0.134 Uiso 1 1 calc R U . . .
C22 C 0.3935(14) 0.4714(10) 0.0926(11) 0.089(5) Uani 1 1 d . . . . .
H22A H 0.4010 0.4879 0.1518 0.134 Uiso 1 1 calc R U . . .
H22B H 0.3223 0.4867 0.0557 0.134 Uiso 1 1 calc R U . . .
H22C H 0.4488 0.4975 0.0722 0.134 Uiso 1 1 calc R U . . .
C23 C 0.4065(9) 0.3801(7) 0.0894(7) 0.055(3) Uani 1 1 d . . . . .
H23A H 0.3401 0.3556 0.0974 0.066 Uiso 1 1 calc R U . . .
C24 C 0.4138(11) 0.3540(10) 0.0013(8) 0.080(4) Uani 1 1 d . . . . .
H24A H 0.4092 0.2959 -0.0029 0.121 Uiso 1 1 calc R U . . .
H24B H 0.4823 0.3718 -0.0059 0.121 Uiso 1 1 calc R U . . .
H24C H 0.3546 0.3777 -0.0436 0.121 Uiso 1 1 calc R U . . .
C26 C 0.5567(10) 0.2355(8) 0.3745(8) 0.066(3) Uani 1 1 d . . . . .
H26A H 0.4801 0.2338 0.3748 0.079 Uiso 0.5 1 calc R U P A 1
H26B H 0.4823 0.2140 0.3517 0.079 Uiso 0.5 1 calc R U P B 2
C25 C 0.633(2) 0.2803(13) 0.4567(16) 0.068(8) Uani 0.5 1 d . . P C 1
H25A H 0.6240 0.3380 0.4489 0.103 Uiso 0.5 1 calc R U P C 1
H25B H 0.7081 0.2662 0.4632 0.103 Uiso 0.5 1 calc R U P C 1
H25C H 0.6142 0.2641 0.5083 0.103 Uiso 0.5 1 calc R U P C 1
C27 C 0.600(3) 0.1548(16) 0.361(2) 0.088(10) Uani 0.5 1 d . . P C 1
H27A H 0.5574 0.1333 0.3051 0.132 Uiso 0.5 1 calc R U P C 1
H27B H 0.5952 0.1187 0.4068 0.132 Uiso 0.5 1 calc R U P C 1
H27C H 0.6749 0.1599 0.3611 0.132 Uiso 0.5 1 calc R U P C 1
C25A C 0.552(2) 0.2788(17) 0.4540(19) 0.073(8) Uiso 0.5 1 d . . P C 2
H25D H 0.4901 0.3149 0.4398 0.109 Uiso 0.5 1 calc R U P C 2
H25E H 0.6180 0.3096 0.4770 0.109 Uiso 0.5 1 calc R U P C 2
H25F H 0.5446 0.2403 0.4971 0.109 Uiso 0.5 1 calc R U P C 2
C27A C 0.623(3) 0.160(2) 0.408(2) 0.080(11) Uiso 0.5 1 d . . P C 2
H27D H 0.5988 0.1353 0.4531 0.121 Uiso 0.5 1 calc R U P C 2
H27E H 0.6994 0.1741 0.4305 0.121 Uiso 0.5 1 calc R U P C 2
H27F H 0.6145 0.1220 0.3601 0.121 Uiso 0.5 1 calc R U P C 2
Cl1S Cl 0.7690(3) 0.4713(3) 0.4543(2) 0.0823(11) Uani 1 1 d . . . . .
C1S C 0.8282(8) 0.4595(6) 0.5638(7) 0.049(3) Uani 1 1 d . . . . .
H1SA H 0.7765 0.4330 0.5890 0.059 Uiso 1 1 calc R U . . .
H1SB H 0.8442 0.5127 0.5906 0.059 Uiso 1 1 calc R U . . .
Cl2S Cl 0.9476(2) 0.40317(18) 0.5888(2) 0.0600(8) Uani 1 1 d . . . . .
C2S C 0.6283(9) 0.5919(8) 0.2732(8) 0.061(3) Uani 1 1 d . . . . .
H2SA H 0.6281 0.5910 0.3340 0.074 Uiso 0.8 1 calc R U P D 1
H2SB H 0.5836 0.5468 0.2436 0.074 Uiso 0.8 1 calc R U P D 1
H2SC H 0.6857 0.6073 0.3255 0.074 Uiso 0.2 1 calc R U P E 2
H2SD H 0.5730 0.5640 0.2932 0.074 Uiso 0.2 1 calc R U P E 2
Cl3S Cl 0.5694(2) 0.6804(2) 0.2264(2) 0.0650(8) Uani 1 1 d . . . . .
Cl4S Cl 0.7576(4) 0.5775(3) 0.2694(4) 0.0892(16) Uani 0.8 1 d . . P F 1
Cl5S Cl 0.6738(17) 0.5334(13) 0.2312(14) 0.087(5) Uiso 0.2 1 d . . P F 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
Hg1 S1 2.309(2) . ?
Hg1 S1 2.309(2) 3_666 ?
Hg1 Cu1 3.0440(13) 3_666 ?
Hg1 Cu1 3.0440(13) . ?
Cu1 C1 1.892(8) . ?
Cu1 S1 2.125(2) . ?
N1 C1 1.358(11) . ?
N1 C2 1.388(11) . ?
N1 C4 1.440(11) . ?
N2 C1 1.356(11) . ?
N2 C3 1.379(12) . ?
N2 C10 1.486(12) . ?
C2 C3 1.369(14) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C5 1.390(12) . ?
C4 C9 1.401(13) . ?
C5 C6 1.373(16) . ?
C5 C17 1.521(15) . ?
C6 C7 1.356(18) . ?
C6 H6A 0.9500 . ?
C7 C8 1.409(18) . ?
C7 H7A 0.9500 . ?
C8 C9 1.392(14) . ?
C8 H8A 0.9500 . ?
C9 C20 1.506(14) . ?
C10 C11 1.371(16) . ?
C10 C15 1.383(16) . ?
C11 C12 1.424(15) . ?
C11 C23 1.517(16) . ?
C12 C13 1.351(19) . ?
C12 H12A 0.9500 . ?
C13 C14 1.36(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.438(18) . ?
C14 H14A 0.9500 . ?
C15 C26 1.485(18) . ?
C16 C17 1.561(16) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.517(16) . ?
C17 H17A 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.521(17) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.516(16) . ?
C20 H20A 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.55(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.527(16) . ?
C23 H23A 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 C25A 1.50(3) . ?
C26 C27 1.51(3) . ?
C26 C27A 1.55(4) . ?
C26 C25 1.60(3) . ?
C26 H26A 1.0000 . ?
C26 H26B 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
Cl1S C1S 1.733(12) . ?
C1S Cl2S 1.764(10) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S Cl5S 1.42(2) . ?
C2S Cl4S 1.721(11) . ?
C2S Cl3S 1.744(12) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S H2SC 0.9900 . ?
C2S H2SD 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
S1 Hg1 S1 180.00(10) . 3_666 ?
S1 Hg1 Cu1 135.83(5) . 3_666 ?
S1 Hg1 Cu1 44.17(5) 3_666 3_666 ?
S1 Hg1 Cu1 44.17(5) . . ?
S1 Hg1 Cu1 135.83(5) 3_666 . ?
Cu1 Hg1 Cu1 180.0 3_666 . ?
C1 Cu1 S1 177.5(3) . . ?
C1 Cu1 Hg1 133.3(3) . . ?
S1 Cu1 Hg1 49.23(6) . . ?
Cu1 S1 Hg1 86.60(7) . . ?
C1 N1 C2 111.3(7) . . ?
C1 N1 C4 125.7(7) . . ?
C2 N1 C4 122.9(7) . . ?
C1 N2 C3 110.7(8) . . ?
C1 N2 C10 124.6(7) . . ?
C3 N2 C10 124.6(8) . . ?
N2 C1 N1 105.0(7) . . ?
N2 C1 Cu1 126.9(6) . . ?
N1 C1 Cu1 128.1(6) . . ?
C3 C2 N1 105.6(9) . . ?
C3 C2 H2A 127.2 . . ?
N1 C2 H2A 127.2 . . ?
C2 C3 N2 107.4(8) . . ?
C2 C3 H3A 126.3 . . ?
N2 C3 H3A 126.3 . . ?
C5 C4 C9 125.4(8) . . ?
C5 C4 N1 116.9(8) . . ?
C9 C4 N1 117.6(8) . . ?
C6 C5 C4 115.3(10) . . ?
C6 C5 C17 123.3(10) . . ?
C4 C5 C17 121.3(9) . . ?
C7 C6 C5 123.1(11) . . ?
C7 C6 H6A 118.5 . . ?
C5 C6 H6A 118.5 . . ?
C6 C7 C8 120.2(10) . . ?
C6 C7 H7A 119.9 . . ?
C8 C7 H7A 119.9 . . ?
C9 C8 C7 120.2(11) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C8 C9 C4 115.7(9) . . ?
C8 C9 C20 122.0(10) . . ?
C4 C9 C20 122.3(9) . . ?
C11 C10 C15 127.2(10) . . ?
C11 C10 N2 115.8(9) . . ?
C15 C10 N2 117.0(10) . . ?
C10 C11 C12 116.0(12) . . ?
C10 C11 C23 123.9(10) . . ?
C12 C11 C23 120.1(11) . . ?
C13 C12 C11 119.9(13) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 C13 C14 122.0(12) . . ?
C12 C13 H13A 119.0 . . ?
C14 C13 H13A 119.0 . . ?
C13 C14 C15 121.9(14) . . ?
C13 C14 H14A 119.0 . . ?
C15 C14 H14A 119.0 . . ?
C10 C15 C14 113.0(13) . . ?
C10 C15 C26 125.4(10) . . ?
C14 C15 C26 121.6(12) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C5 111.4(10) . . ?
C18 C17 C16 110.9(10) . . ?
C5 C17 C16 109.2(11) . . ?
C18 C17 H17A 108.4 . . ?
C5 C17 H17A 108.4 . . ?
C16 C17 H17A 108.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C9 C20 C21 111.9(10) . . ?
C9 C20 C19 112.5(10) . . ?
C21 C20 C19 113.4(11) . . ?
C9 C20 H20A 106.1 . . ?
C21 C20 H20A 106.1 . . ?
C19 C20 H20A 106.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C11 C23 C24 112.2(10) . . ?
C11 C23 C22 111.9(10) . . ?
C24 C23 C22 110.7(12) . . ?
C11 C23 H23A 107.2 . . ?
C24 C23 H23A 107.2 . . ?
C22 C23 H23A 107.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 C26 C25A 121.4(15) . . ?
C15 C26 C27 100.0(18) . . ?
C15 C26 C27A 119.6(17) . . ?
C25A C26 C27A 105.0(19) . . ?
C15 C26 C25 105.0(14) . . ?
C27 C26 C25 112.2(18) . . ?
C15 C26 H26A 112.9 . . ?
C27 C26 H26A 112.9 . . ?
C25 C26 H26A 112.9 . . ?
C15 C26 H26B 102.5 . . ?
C25A C26 H26B 102.5 . . ?
C27A C26 H26B 102.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C25A H25D 109.5 . . ?
C26 C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C26 C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C26 C27A H27D 109.5 . . ?
C26 C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C26 C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
Cl1S C1S Cl2S 113.4(6) . . ?
Cl1S C1S H1SA 108.9 . . ?
Cl2S C1S H1SA 108.9 . . ?
Cl1S C1S H1SB 108.9 . . ?
Cl2S C1S H1SB 108.9 . . ?
H1SA C1S H1SB 107.7 . . ?
Cl5S C2S Cl3S 124.9(12) . . ?
Cl4S C2S Cl3S 114.5(7) . . ?
Cl4S C2S H2SA 108.6 . . ?
Cl3S C2S H2SA 108.6 . . ?
Cl4S C2S H2SB 108.6 . . ?
Cl3S C2S H2SB 108.6 . . ?
H2SA C2S H2SB 107.6 . . ?
Cl5S C2S H2SC 106.1 . . ?
Cl3S C2S H2SC 106.1 . . ?
Cl5S C2S H2SD 106.1 . . ?
Cl3S C2S H2SD 106.1 . . ?
H2SC C2S H2SD 106.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N2 C1 N1 -0.1(11) . . . . ?
C10 N2 C1 N1 -177.3(9) . . . . ?
C3 N2 C1 Cu1 -178.9(8) . . . . ?
C10 N2 C1 Cu1 3.9(14) . . . . ?
C2 N1 C1 N2 -0.8(10) . . . . ?
C4 N1 C1 N2 175.5(8) . . . . ?
C2 N1 C1 Cu1 178.0(7) . . . . ?
C4 N1 C1 Cu1 -5.7(13) . . . . ?
Hg1 Cu1 C1 N2 -87.4(8) . . . . ?
Hg1 Cu1 C1 N1 94.0(8) . . . . ?
C1 N1 C2 C3 1.5(12) . . . . ?
C4 N1 C2 C3 -175.0(9) . . . . ?
N1 C2 C3 N2 -1.5(13) . . . . ?
C1 N2 C3 C2 1.0(13) . . . . ?
C10 N2 C3 C2 178.2(10) . . . . ?
C1 N1 C4 C5 91.5(10) . . . . ?
C2 N1 C4 C5 -92.6(10) . . . . ?
C1 N1 C4 C9 -90.6(10) . . . . ?
C2 N1 C4 C9 85.3(11) . . . . ?
C9 C4 C5 C6 -0.8(14) . . . . ?
N1 C4 C5 C6 176.9(8) . . . . ?
C9 C4 C5 C17 177.2(9) . . . . ?
N1 C4 C5 C17 -5.1(13) . . . . ?
C4 C5 C6 C7 0.7(16) . . . . ?
C17 C5 C6 C7 -177.1(11) . . . . ?
C5 C6 C7 C8 -0.9(18) . . . . ?
C6 C7 C8 C9 1.1(17) . . . . ?
C7 C8 C9 C4 -1.0(14) . . . . ?
C7 C8 C9 C20 178.8(10) . . . . ?
C5 C4 C9 C8 0.9(13) . . . . ?
N1 C4 C9 C8 -176.8(8) . . . . ?
C5 C4 C9 C20 -178.9(9) . . . . ?
N1 C4 C9 C20 3.5(12) . . . . ?
C1 N2 C10 C11 -89.6(12) . . . . ?
C3 N2 C10 C11 93.7(13) . . . . ?
C1 N2 C10 C15 90.7(12) . . . . ?
C3 N2 C10 C15 -86.0(13) . . . . ?
C15 C10 C11 C12 -1.4(17) . . . . ?
N2 C10 C11 C12 179.0(9) . . . . ?
C15 C10 C11 C23 178.4(10) . . . . ?
N2 C10 C11 C23 -1.2(15) . . . . ?
C10 C11 C12 C13 0.7(18) . . . . ?
C23 C11 C12 C13 -179.0(12) . . . . ?
C11 C12 C13 C14 -1(2) . . . . ?
C12 C13 C14 C15 1(2) . . . . ?
C11 C10 C15 C14 1.7(16) . . . . ?
N2 C10 C15 C14 -178.7(9) . . . . ?
C11 C10 C15 C26 179.2(11) . . . . ?
N2 C10 C15 C26 -1.2(16) . . . . ?
C13 C14 C15 C10 -1.5(18) . . . . ?
C13 C14 C15 C26 -179.2(12) . . . . ?
C6 C5 C17 C18 -45.8(15) . . . . ?
C4 C5 C17 C18 136.5(11) . . . . ?
C6 C5 C17 C16 77.0(14) . . . . ?
C4 C5 C17 C16 -100.7(12) . . . . ?
C8 C9 C20 C21 73.0(14) . . . . ?
C4 C9 C20 C21 -107.2(12) . . . . ?
C8 C9 C20 C19 -55.9(14) . . . . ?
C4 C9 C20 C19 123.8(12) . . . . ?
C10 C11 C23 C24 -128.0(12) . . . . ?
C12 C11 C23 C24 51.7(15) . . . . ?
C10 C11 C23 C22 106.9(13) . . . . ?
C12 C11 C23 C22 -73.4(14) . . . . ?
C10 C15 C26 C25A -89(2) . . . . ?
C14 C15 C26 C25A 88.5(19) . . . . ?
C10 C15 C26 C27 115.7(18) . . . . ?
C14 C15 C26 C27 -67.0(19) . . . . ?
C10 C15 C26 C27A 137.0(19) . . . . ?
C14 C15 C26 C27A -46(2) . . . . ?
C10 C15 C26 C25 -127.9(14) . . . . ?
C14 C15 C26 C25 49.4(16) . . . . ?

_refine_diff_density_max         3.273
_refine_diff_density_min         -1.642
_refine_diff_density_rms         0.293

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measurement_device       'κ-geometry diffractometer'

