# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_global

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2014-05-24
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_update_record             ?

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C72 H108 Co N2 O6 S2 Si2, 2.32(C H2 Cl2), 2(C0.34 H0.68 Cl0.68)'
_chemical_formula_sum            'C37.50 H57 Cl3 Co0.50 N O3 S Si'
_chemical_formula_weight         765.81
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.1595(9)
_cell_length_b                   12.6714(4)
_cell_length_c                   24.8913(10)
_cell_angle_alpha                90
_cell_angle_beta                 117.531(2)
_cell_angle_gamma                90
_cell_volume                     8435.3(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    31527
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      26.11

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

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.33
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3260
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 0 -1 0.277
-2 -1 0 0.076
0 0 -1 0.218
1 -1 2 0.17
-1 2 2 0.215
-1 1 0 0.197
-1 0 1 0.128
1 -1 0 0.196
1 0 -1 0.199
3 1 -1 0.251

_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.8346
_exptl_absorpt_correction_T_max  0.8775

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

_diffrn_source                   '"sealed tube"'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_number            23350
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         25.63
_diffrn_reflns_theta_full        25.63
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_reflns_number_total             7902
_reflns_number_gt                6482
_reflns_threshold_expression     >2σ(I)

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

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1341P)²+24.1450P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7902
_refine_ls_number_parameters     448
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0679
_refine_ls_wR_factor_ref         0.21
_refine_ls_wR_factor_gt          0.2002
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.791
_refine_diff_density_min         -1.903
_refine_diff_density_rms         0.097

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.37339(11) 0.3093(2) 0.10153(13) 0.0182(6) Uani 1 1 d . . .
C2 C 0.39104(11) 0.2051(3) 0.10842(14) 0.0228(7) Uani 1 1 d . . .
C3 C 0.41264(13) 0.1722(3) 0.07231(16) 0.0305(8) Uani 1 1 d . . .
H3 H 0.4247 0.1019 0.076 0.037 Uiso 1 1 calc R . .
C4 C 0.41674(14) 0.2395(3) 0.03145(17) 0.0358(9) Uani 1 1 d . . .
H4 H 0.4318 0.216 0.0074 0.043 Uiso 1 1 calc R . .
C5 C 0.39884(14) 0.3415(3) 0.02548(16) 0.0305(8) Uani 1 1 d . . .
H5 H 0.402 0.3874 -0.0027 0.037 Uiso 1 1 calc R . .
C6 C 0.37632(12) 0.3792(2) 0.05945(14) 0.0214(6) Uani 1 1 d . . .
C7 C 0.38419(13) 0.1301(3) 0.15100(15) 0.0277(7) Uani 1 1 d . . .
H7 H 0.3844 0.1728 0.1849 0.033 Uiso 1 1 calc R . .
C8 C 0.33281(15) 0.0769(3) 0.11771(19) 0.0394(9) Uani 1 1 d . . .
H8A H 0.3067 0.1311 0.1023 0.059 Uiso 1 1 calc R . .
H8B H 0.3276 0.0305 0.1458 0.059 Uiso 1 1 calc R . .
H8C H 0.3314 0.0352 0.0838 0.059 Uiso 1 1 calc R . .
C9 C 0.42488(16) 0.0473(3) 0.1787(2) 0.0466(11) Uani 1 1 d . . .
H9A H 0.4227 -0.0016 0.1471 0.07 Uiso 1 1 calc R . .
H9B H 0.4205 0.0081 0.2099 0.07 Uiso 1 1 calc R . .
H9C H 0.4577 0.0818 0.197 0.07 Uiso 1 1 calc R . .
C10 C 0.35333(13) 0.4882(3) 0.04790(14) 0.0246(7) Uani 1 1 d . . .
H10 H 0.3493 0.5087 0.0842 0.029 Uiso 1 1 calc R . .
C11 C 0.30110(14) 0.4858(3) -0.00673(17) 0.0341(8) Uani 1 1 d . . .
H11A H 0.3038 0.4651 -0.043 0.051 Uiso 1 1 calc R . .
H11B H 0.286 0.5561 -0.0128 0.051 Uiso 1 1 calc R . .
H11C H 0.2801 0.4348 0.0007 0.051 Uiso 1 1 calc R . .
C12 C 0.38646(16) 0.5712(3) 0.03974(17) 0.0363(9) Uani 1 1 d . . .
H12A H 0.4189 0.5735 0.0761 0.054 Uiso 1 1 calc R . .
H12B H 0.3703 0.6405 0.0333 0.054 Uiso 1 1 calc R . .
H12C H 0.3914 0.5529 0.0046 0.054 Uiso 1 1 calc R . .
C13 C 0.28782(11) 0.5442(2) 0.13973(13) 0.0173(6) Uani 1 1 d . . .
C14 C 0.29461(12) 0.6503(3) 0.12924(14) 0.0223(7) Uani 1 1 d . . .
C15 C 0.25662(13) 0.6984(3) 0.07867(16) 0.0292(7) Uani 1 1 d . . .
H15 H 0.2606 0.7696 0.0697 0.035 Uiso 1 1 calc R . .
C16 C 0.21333(13) 0.6454(3) 0.04120(15) 0.0325(8) Uani 1 1 d . . .
H16 H 0.1882 0.6796 0.0065 0.039 Uiso 1 1 calc R . .
C17 C 0.20653(13) 0.5429(3) 0.05411(15) 0.0305(8) Uani 1 1 d . . .
H17 H 0.1761 0.5079 0.0286 0.037 Uiso 1 1 calc R . .
C18 C 0.24322(11) 0.4889(3) 0.10384(14) 0.0223(7) Uani 1 1 d . . .
C19 C 0.33999(13) 0.7130(2) 0.17225(16) 0.0266(7) Uani 1 1 d . . .
H19 H 0.3642 0.6629 0.2028 0.032 Uiso 1 1 calc R . .
C20 C 0.36637(16) 0.7665(3) 0.1401(2) 0.0425(10) Uani 1 1 d . . .
H20A H 0.379 0.7126 0.1223 0.064 Uiso 1 1 calc R . .
H20B H 0.3944 0.8087 0.1693 0.064 Uiso 1 1 calc R . .
H20C H 0.3427 0.8124 0.1079 0.064 Uiso 1 1 calc R . .
C21 C 0.32504(16) 0.7952(3) 0.20619(19) 0.0413(9) Uani 1 1 d . . .
H21A H 0.3013 0.8453 0.1771 0.062 Uiso 1 1 calc R . .
H21B H 0.3549 0.8332 0.2351 0.062 Uiso 1 1 calc R . .
H21C H 0.3094 0.7597 0.2281 0.062 Uiso 1 1 calc R . .
C22 C 0.23382(12) 0.3778(3) 0.11785(16) 0.0280(7) Uani 1 1 d . . .
H22 H 0.2643 0.3534 0.1546 0.034 Uiso 1 1 calc R . .
C23 C 0.22422(15) 0.3014(3) 0.06647(19) 0.0416(10) Uani 1 1 d . . .
H23A H 0.2208 0.2297 0.0788 0.062 Uiso 1 1 calc R . .
H23B H 0.2523 0.3039 0.0569 0.062 Uiso 1 1 calc R . .
H23C H 0.1934 0.3214 0.0306 0.062 Uiso 1 1 calc R . .
C24 C 0.18987(18) 0.3764(4) 0.1325(3) 0.0520(11) Uani 1 1 d . . .
H24A H 0.1979 0.4202 0.1683 0.078 Uiso 1 1 calc R . .
H24B H 0.1836 0.3037 0.1407 0.078 Uiso 1 1 calc R . .
H24C H 0.16 0.4042 0.098 0.078 Uiso 1 1 calc R . .
C25 C 0.36020(11) 0.3497(3) 0.29326(13) 0.0212(6) Uani 1 1 d . . .
C26 C 0.37207(13) 0.4324(3) 0.33448(15) 0.0285(7) Uani 1 1 d . . .
C27 C 0.34847(16) 0.4331(4) 0.37144(17) 0.0401(9) Uani 1 1 d . . .
H27 H 0.3545 0.4901 0.3988 0.048 Uiso 1 1 calc R . .
C28 C 0.31682(17) 0.3533(4) 0.36903(18) 0.0438(10) Uani 1 1 d . . .
H28 H 0.3015 0.3553 0.3949 0.053 Uiso 1 1 calc R . .
C29 C 0.30716(16) 0.2705(3) 0.32945(18) 0.0400(9) Uani 1 1 d . . .
H29 H 0.2856 0.2152 0.3287 0.048 Uiso 1 1 calc R . .
C30 C 0.32862(13) 0.2666(3) 0.29036(15) 0.0277(7) Uani 1 1 d . . .
C31 C 0.40948(15) 0.5182(3) 0.34231(17) 0.0378(9) Uani 1 1 d . . .
H31 H 0.4178 0.5133 0.3078 0.045 Uiso 1 1 calc R . .
C32 C 0.3894(2) 0.6275(4) 0.3419(3) 0.0614(14) Uani 1 1 d . . .
H32A H 0.3568 0.6357 0.3061 0.092 Uiso 1 1 calc R . .
H32B H 0.4127 0.6802 0.3408 0.092 Uiso 1 1 calc R . .
H32C H 0.3855 0.6376 0.3786 0.092 Uiso 1 1 calc R . .
C33 C 0.45819(19) 0.5017(5) 0.4019(3) 0.0715(17) Uani 1 1 d . . .
H33A H 0.4828 0.5551 0.4051 0.107 Uiso 1 1 calc R . .
H33B H 0.4716 0.4312 0.402 0.107 Uiso 1 1 calc R . .
H33C H 0.4511 0.5084 0.4364 0.107 Uiso 1 1 calc R . .
C34 C 0.32061(15) 0.1729(3) 0.24926(17) 0.0334(8) Uani 1 1 d . . .
H34 H 0.3232 0.1986 0.2128 0.04 Uiso 1 1 calc R . .
C35 C 0.26914(18) 0.1209(4) 0.2270(2) 0.0501(11) Uani 1 1 d . . .
H35A H 0.2664 0.0906 0.2616 0.075 Uiso 1 1 calc R . .
H35B H 0.2652 0.0649 0.198 0.075 Uiso 1 1 calc R . .
H35C H 0.2429 0.1741 0.2073 0.075 Uiso 1 1 calc R . .
C36 C 0.36236(18) 0.0928(3) 0.2815(2) 0.0477(10) Uani 1 1 d . . .
H36A H 0.3946 0.1253 0.291 0.072 Uiso 1 1 calc R . .
H36B H 0.357 0.0316 0.255 0.072 Uiso 1 1 calc R . .
H36C H 0.3623 0.0698 0.319 0.072 Uiso 1 1 calc R . .
N1 N 0.50963(13) 0.2926(3) 0.18897(19) 0.0531(11) Uani 1 1 d . . .
H1A H 0.5139 0.334 0.1618 0.08 Uiso 1 1 calc R . .
H1B H 0.4822 0.2511 0.169 0.08 Uiso 1 1 calc R . .
H1C H 0.5371 0.2512 0.209 0.08 Uiso 1 1 calc R . .
O1 O 0.35020(8) 0.34079(16) 0.13566(9) 0.0179(4) Uani 1 1 d . . .
O2 O 0.32496(7) 0.49282(16) 0.18903(9) 0.0174(4) Uani 1 1 d . . .
O3 O 0.38256(8) 0.34478(17) 0.25500(9) 0.0197(5) Uani 1 1 d . . .
Si1 Si 0.37127(3) 0.41850(6) 0.19530(3) 0.0139(2) Uani 1 1 d . . .
S1 S 0.43393(3) 0.49992(6) 0.20594(3) 0.0202(2) Uani 1 1 d . . .
Co1 Co 0.5 0.38629(5) 0.25 0.0248(2) Uani 1 2 d S . .
C37 C 0.4978(8) 0.7487(4) 0.2659(7) 0.129(4) Uani 0.5 1 d PD A -1
H37A H 0.5271 0.7068 0.2939 0.155 Uiso 0.5 1 calc PR A -1
H37B H 0.4696 0.6989 0.2453 0.155 Uiso 0.5 1 calc PR A -1
Cl1 Cl 0.4827(3) 0.8331(4) 0.3081(3) 0.0923(16) Uani 0.5 1 d PD A -1
Cl2 Cl 0.5111(2) 0.8034(6) 0.2127(2) 0.108(2) Uani 0.5 1 d PD A -1
C38 C 0.41415(15) 0.8383(12) -0.0382(2) 0.129(4) Uani 0.739(3) 1 d PD B 1
H38A H 0.3903 0.7785 -0.052 0.155 Uiso 0.739(3) 1 calc PR B 1
H38B H 0.3956 0.9018 -0.0604 0.155 Uiso 0.739(3) 1 calc PR B 1
Cl3 Cl 0.43276(14) 0.8579(4) 0.03670(16) 0.1557(12) Uani 0.739(3) 1 d PD B 1
Cl4 Cl 0.45947(14) 0.8133(4) -0.05893(16) 0.1557(12) Uani 0.739(3) 1 d PD B 1
C38A C 0.4341(7) 0.8470(16) -0.0270(17) 0.129(4) Uani 0.261(3) 1 d PD B 2
H38C H 0.4282 0.8787 0.0055 0.155 Uiso 0.261(3) 1 calc PR B 2
H38D H 0.4011 0.8258 -0.06 0.155 Uiso 0.261(3) 1 calc PR B 2
Cl3A Cl 0.4689(4) 0.7360(9) 0.0012(5) 0.1557(12) Uani 0.261(3) 1 d PD B 2
Cl4A Cl 0.4581(4) 0.9420(9) -0.0543(5) 0.1557(12) Uani 0.261(3) 1 d PD B 2



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

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.385(4) . ?
C1 C2 1.403(4) . ?
C1 C6 1.406(4) . ?
C2 C3 1.396(5) . ?
C2 C7 1.508(5) . ?
C3 C4 1.376(6) . ?
C3 H3 0.95 . ?
C4 C5 1.382(5) . ?
C4 H4 0.95 . ?
C5 C6 1.391(5) . ?
C5 H5 0.95 . ?
C6 C10 1.512(4) . ?
C7 C9 1.517(5) . ?
C7 C8 1.535(5) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C12 1.528(5) . ?
C10 C11 1.533(5) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 O2 1.383(3) . ?
C13 C14 1.403(4) . ?
C13 C18 1.409(4) . ?
C14 C15 1.391(5) . ?
C14 C19 1.515(5) . ?
C15 C16 1.378(5) . ?
C15 H15 0.95 . ?
C16 C17 1.376(5) . ?
C16 H16 0.95 . ?
C17 C18 1.399(5) . ?
C17 H17 0.95 . ?
C18 C22 1.508(5) . ?
C19 C20 1.524(5) . ?
C19 C21 1.535(5) . ?
C19 H19 1 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C23 1.521(5) . ?
C22 C24 1.529(6) . ?
C22 H22 1 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 C26 1.393(5) . ?
C25 C30 1.399(5) . ?
C25 O3 1.400(4) . ?
C26 C27 1.399(5) . ?
C26 C31 1.513(5) . ?
C27 C28 1.373(6) . ?
C27 H27 0.95 . ?
C28 C29 1.375(6) . ?
C28 H28 0.95 . ?
C29 C30 1.396(5) . ?
C29 H29 0.95 . ?
C30 C34 1.512(5) . ?
C31 C32 1.510(7) . ?
C31 C33 1.545(7) . ?
C31 H31 1 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 C36 1.525(6) . ?
C34 C35 1.534(5) . ?
C34 H34 1 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
N1 Co1 2.052(4) . ?
N1 H1A 0.91 . ?
N1 H1B 0.91 . ?
N1 H1C 0.91 . ?
O1 Si1 1.645(2) . ?
O2 Si1 1.631(2) . ?
O3 Si1 1.652(2) . ?
Si1 S1 2.0599(11) . ?
S1 Co1 2.2862(8) . ?
Co1 N1 2.052(4) 2_655 ?
Co1 S1 2.2862(8) 2_655 ?
C37 Cl2 1.700(2) . ?
C37 Cl1 1.701(2) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 Cl4 1.699(2) . ?
C38 Cl3 1.699(2) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C38A Cl3A 1.701(2) . ?
C38A Cl4A 1.701(2) . ?
C38A H38C 0.99 . ?
C38A H38D 0.99 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 117.8(3) . . ?
O1 C1 C6 119.9(3) . . ?
C2 C1 C6 122.2(3) . . ?
C3 C2 C1 117.8(3) . . ?
C3 C2 C7 121.3(3) . . ?
C1 C2 C7 120.8(3) . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 122.1(3) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 116.9(3) . . ?
C5 C6 C10 120.5(3) . . ?
C1 C6 C10 122.4(3) . . ?
C2 C7 C9 114.3(3) . . ?
C2 C7 C8 109.3(3) . . ?
C9 C7 C8 110.2(3) . . ?
C2 C7 H7 107.6 . . ?
C9 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C12 112.6(3) . . ?
C6 C10 C11 110.1(3) . . ?
C12 C10 C11 111.3(3) . . ?
C6 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 C14 119.2(3) . . ?
O2 C13 C18 118.2(3) . . ?
C14 C13 C18 122.5(3) . . ?
C15 C14 C13 117.3(3) . . ?
C15 C14 C19 120.5(3) . . ?
C13 C14 C19 122.2(3) . . ?
C16 C15 C14 121.7(3) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120 . . ?
C15 C16 H16 120 . . ?
C16 C17 C18 121.7(3) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C13 116.8(3) . . ?
C17 C18 C22 120.3(3) . . ?
C13 C18 C22 122.9(3) . . ?
C14 C19 C20 112.5(3) . . ?
C14 C19 C21 110.2(3) . . ?
C20 C19 C21 110.2(3) . . ?
C14 C19 H19 107.9 . . ?
C20 C19 H19 107.9 . . ?
C21 C19 H19 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C23 112.5(3) . . ?
C18 C22 C24 110.1(3) . . ?
C23 C22 C24 110.1(3) . . ?
C18 C22 H22 108 . . ?
C23 C22 H22 108 . . ?
C24 C22 H22 108 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 122.8(3) . . ?
C26 C25 O3 119.6(3) . . ?
C30 C25 O3 117.5(3) . . ?
C25 C26 C27 117.0(3) . . ?
C25 C26 C31 123.9(3) . . ?
C27 C26 C31 119.1(3) . . ?
C28 C27 C26 121.4(4) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 120.4(4) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C30 120.9(4) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C25 117.4(3) . . ?
C29 C30 C34 121.3(3) . . ?
C25 C30 C34 121.2(3) . . ?
C32 C31 C26 112.6(4) . . ?
C32 C31 C33 109.4(4) . . ?
C26 C31 C33 110.4(4) . . ?
C32 C31 H31 108.1 . . ?
C26 C31 H31 108.1 . . ?
C33 C31 H31 108.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C36 109.4(3) . . ?
C30 C34 C35 113.5(3) . . ?
C36 C34 C35 110.8(3) . . ?
C30 C34 H34 107.6 . . ?
C36 C34 H34 107.6 . . ?
C35 C34 H34 107.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Co1 N1 H1A 109.5 . . ?
Co1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
Co1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 O1 Si1 129.20(18) . . ?
C13 O2 Si1 131.53(19) . . ?
C25 O3 Si1 128.55(19) . . ?
O2 Si1 O1 107.62(11) . . ?
O2 Si1 O3 102.95(11) . . ?
O1 Si1 O3 107.84(11) . . ?
O2 Si1 S1 114.66(9) . . ?
O1 Si1 S1 111.39(9) . . ?
O3 Si1 S1 111.85(8) . . ?
Si1 S1 Co1 106.90(4) . . ?
N1 Co1 N1 109.3(3) . 2_655 ?
N1 Co1 S1 109.22(10) . 2_655 ?
N1 Co1 S1 113.55(12) 2_655 2_655 ?
N1 Co1 S1 113.55(12) . . ?
N1 Co1 S1 109.22(10) 2_655 . ?
S1 Co1 S1 101.92(4) 2_655 . ?
Cl2 C37 Cl1 116.8(2) . . ?
Cl2 C37 H37A 108.1 . . ?
Cl1 C37 H37A 108.1 . . ?
Cl2 C37 H37B 108.1 . . ?
Cl1 C37 H37B 108.1 . . ?
H37A C37 H37B 107.3 . . ?
Cl4 C38 Cl3 117.1(2) . . ?
Cl4 C38 H38A 108 . . ?
Cl3 C38 H38A 108 . . ?
Cl4 C38 H38B 108 . . ?
Cl3 C38 H38B 108 . . ?
H38A C38 H38B 107.3 . . ?
Cl3A C38A Cl4A 117.0(2) . . ?
Cl3A C38A H38C 108.1 . . ?
Cl4A C38A H38C 108.1 . . ?
Cl3A C38A H38D 108.1 . . ?
Cl4A C38A H38D 108.1 . . ?
H38C C38A H38D 107.3 . . ?

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
O1 C1 C2 C3 177.5(3) . . . . ?
C6 C1 C2 C3 0.8(4) . . . . ?
O1 C1 C2 C7 0.9(4) . . . . ?
C6 C1 C2 C7 -175.9(3) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C7 C2 C3 C4 176.9(3) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
C3 C4 C5 C6 -0.3(6) . . . . ?
C4 C5 C6 C1 1.3(5) . . . . ?
C4 C5 C6 C10 -174.8(3) . . . . ?
O1 C1 C6 C5 -178.2(3) . . . . ?
C2 C1 C6 C5 -1.6(4) . . . . ?
O1 C1 C6 C10 -2.2(4) . . . . ?
C2 C1 C6 C10 174.5(3) . . . . ?
C3 C2 C7 C9 33.6(4) . . . . ?
C1 C2 C7 C9 -149.9(3) . . . . ?
C3 C2 C7 C8 -90.3(4) . . . . ?
C1 C2 C7 C8 86.2(4) . . . . ?
C5 C6 C10 C12 -44.0(4) . . . . ?
C1 C6 C10 C12 140.1(3) . . . . ?
C5 C6 C10 C11 80.7(4) . . . . ?
C1 C6 C10 C11 -95.2(4) . . . . ?
O2 C13 C14 C15 179.1(3) . . . . ?
C18 C13 C14 C15 -4.6(5) . . . . ?
O2 C13 C14 C19 -3.8(4) . . . . ?
C18 C13 C14 C19 172.6(3) . . . . ?
C13 C14 C15 C16 1.9(5) . . . . ?
C19 C14 C15 C16 -175.3(3) . . . . ?
C14 C15 C16 C17 1.2(5) . . . . ?
C15 C16 C17 C18 -1.8(6) . . . . ?
C16 C17 C18 C13 -0.8(5) . . . . ?
C16 C17 C18 C22 178.0(3) . . . . ?
O2 C13 C18 C17 -179.6(3) . . . . ?
C14 C13 C18 C17 4.0(5) . . . . ?
O2 C13 C18 C22 1.7(4) . . . . ?
C14 C13 C18 C22 -174.7(3) . . . . ?
C15 C14 C19 C20 -55.4(4) . . . . ?
C13 C14 C19 C20 127.6(3) . . . . ?
C15 C14 C19 C21 68.0(4) . . . . ?
C13 C14 C19 C21 -109.0(4) . . . . ?
C17 C18 C22 C23 60.7(4) . . . . ?
C13 C18 C22 C23 -120.7(3) . . . . ?
C17 C18 C22 C24 -62.5(4) . . . . ?
C13 C18 C22 C24 116.1(4) . . . . ?
C30 C25 C26 C27 -3.8(5) . . . . ?
O3 C25 C26 C27 179.9(3) . . . . ?
C30 C25 C26 C31 174.5(3) . . . . ?
O3 C25 C26 C31 -1.8(5) . . . . ?
C25 C26 C27 C28 2.9(6) . . . . ?
C31 C26 C27 C28 -175.5(4) . . . . ?
C26 C27 C28 C29 -0.6(7) . . . . ?
C27 C28 C29 C30 -1.0(7) . . . . ?
C28 C29 C30 C25 0.2(6) . . . . ?
C28 C29 C30 C34 176.4(4) . . . . ?
C26 C25 C30 C29 2.3(5) . . . . ?
O3 C25 C30 C29 178.7(3) . . . . ?
C26 C25 C30 C34 -174.0(3) . . . . ?
O3 C25 C30 C34 2.4(5) . . . . ?
C25 C26 C31 C32 131.3(4) . . . . ?
C27 C26 C31 C32 -50.5(5) . . . . ?
C25 C26 C31 C33 -106.2(4) . . . . ?
C27 C26 C31 C33 72.1(5) . . . . ?
C29 C30 C34 C36 -91.5(4) . . . . ?
C25 C30 C34 C36 84.7(4) . . . . ?
C29 C30 C34 C35 32.9(5) . . . . ?
C25 C30 C34 C35 -150.9(3) . . . . ?
C2 C1 O1 Si1 106.2(3) . . . . ?
C6 C1 O1 Si1 -77.0(3) . . . . ?
C14 C13 O2 Si1 -94.9(3) . . . . ?
C18 C13 O2 Si1 88.6(3) . . . . ?
C26 C25 O3 Si1 -73.3(4) . . . . ?
C30 C25 O3 Si1 110.1(3) . . . . ?
C13 O2 Si1 O1 -41.2(3) . . . . ?
C13 O2 Si1 O3 -155.0(2) . . . . ?
C13 O2 Si1 S1 83.3(3) . . . . ?
C1 O1 Si1 O2 140.4(2) . . . . ?
C1 O1 Si1 O3 -109.2(2) . . . . ?
C1 O1 Si1 S1 13.9(3) . . . . ?
C25 O3 Si1 O2 -3.8(3) . . . . ?
C25 O3 Si1 O1 -117.4(2) . . . . ?
C25 O3 Si1 S1 119.8(2) . . . . ?
O2 Si1 S1 Co1 158.00(9) . . . . ?
O1 Si1 S1 Co1 -79.48(9) . . . . ?
O3 Si1 S1 Co1 41.28(10) . . . . ?
Si1 S1 Co1 N1 85.71(13) . . . . ?
Si1 S1 Co1 N1 -36.56(15) . . . 2_655 ?
Si1 S1 Co1 S1 -156.96(5) . . . 2_655 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1C O3 0.91 2.46 2.960(4) 114.5 2_655

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 996064'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_global

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2014-01-20
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_update_record             ?

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C72 H108 N2 Ni O6 S2 Si2'
_chemical_formula_sum            'C72 H108 N2 Ni O6 S2 Si2'
_chemical_formula_weight         1276.61
_chemical_compound_source        'synthesis as described'


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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.3971(7)
_cell_length_b                   17.3487(12)
_cell_length_c                   16.9667(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.240(5)
_cell_angle_gamma                90
_cell_volume                     4204.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8098
_cell_measurement_theta_min      2.4152
_cell_measurement_theta_max      28.5545

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

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.6076
_exptl_crystal_size_mid          0.5433
_exptl_crystal_size_min          0.1599
_exptl_crystal_density_diffrn    1.009
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1380
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-20 -1 4 0.2886
20 1 -4 0.2886
0 -17 -17 0.2341
0 17 17 0.2341
-1 -12 21 0.0799
1 12 -21 0.0799

_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.351
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_T_max  0.92

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

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 8.1883
_diffrn_orient_matrix_ub_11      -0.0176101
_diffrn_orient_matrix_ub_12      0.037191
_diffrn_orient_matrix_ub_13      0.0071788
_diffrn_orient_matrix_ub_21      0.0045586
_diffrn_orient_matrix_ub_22      0.0107701
_diffrn_orient_matrix_ub_23      -0.0395933
_diffrn_orient_matrix_ub_31      -0.0462813
_diffrn_orient_matrix_ub_32      -0.0131208
_diffrn_orient_matrix_ub_33      -0.0123536
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_number            27259
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_full        26
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             8256
_reflns_number_gt                6012
_reflns_threshold_expression     >2σ(I)

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1201P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8256
_refine_ls_number_parameters     398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.062
_refine_ls_wR_factor_ref         0.1973
_refine_ls_wR_factor_gt          0.1792
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.462
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.071

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.24303(18) 0.51702(17) 0.47718(16) 0.0505(7) Uani 1 1 d . . .
C2 C 0.2569(2) 0.44306(19) 0.44796(18) 0.0607(8) Uani 1 1 d . . .
C3 C 0.2511(2) 0.4338(2) 0.3653(2) 0.0763(10) Uani 1 1 d . . .
H3 H 0.2606 0.3853 0.3443 0.092 Uiso 1 1 calc R . .
C4 C 0.2317(3) 0.4957(2) 0.3146(2) 0.0796(11) Uani 1 1 d . . .
H4 H 0.2308 0.489 0.2601 0.095 Uiso 1 1 calc R . .
C5 C 0.2134(2) 0.5674(2) 0.34453(19) 0.0710(9) Uani 1 1 d . . .
H5 H 0.1968 0.6078 0.3095 0.085 Uiso 1 1 calc R . .
C6 C 0.21936(19) 0.58055(19) 0.42663(17) 0.0567(7) Uani 1 1 d . . .
C7 C 0.2667(2) 0.37376(19) 0.5035(2) 0.0666(8) Uani 1 1 d . . .
H7 H 0.3012 0.3904 0.5542 0.08 Uiso 1 1 calc R . .
C8 C 0.1685(3) 0.3498(3) 0.5190(3) 0.0909(12) Uani 1 1 d . . .
H8A H 0.137 0.3931 0.5387 0.136 Uiso 1 1 calc R . .
H8B H 0.173 0.309 0.5576 0.136 Uiso 1 1 calc R . .
H8C H 0.1337 0.332 0.4704 0.136 Uiso 1 1 calc R . .
C9 C 0.3189(3) 0.3050(2) 0.4733(3) 0.1002(13) Uani 1 1 d . . .
H9A H 0.3304 0.2672 0.5147 0.15 Uiso 1 1 calc R . .
H9B H 0.3775 0.3222 0.458 0.15 Uiso 1 1 calc R . .
H9C H 0.2816 0.2825 0.4282 0.15 Uiso 1 1 calc R . .
C10 C 0.1925(2) 0.6588(2) 0.45724(19) 0.0669(8) Uani 1 1 d . . .
H10 H 0.2276 0.6647 0.5103 0.08 Uiso 1 1 calc R . .
C11 C 0.0896(3) 0.6584(3) 0.4686(4) 0.128(2) Uani 1 1 d . . .
H11A H 0.075 0.7046 0.4956 0.191 Uiso 1 1 calc R . .
H11B H 0.0767 0.6143 0.4996 0.191 Uiso 1 1 calc R . .
H11C H 0.0521 0.656 0.4177 0.191 Uiso 1 1 calc R . .
C12 C 0.2203(5) 0.7261(3) 0.4081(3) 0.1305(19) Uani 1 1 d . . .
H12A H 0.1885 0.7222 0.355 0.196 Uiso 1 1 calc R . .
H12B H 0.2867 0.7252 0.4066 0.196 Uiso 1 1 calc R . .
H12C H 0.2032 0.7736 0.4315 0.196 Uiso 1 1 calc R . .
C13 C 0.22660(18) 0.68338(17) 0.67198(15) 0.0516(6) Uani 1 1 d . . .
C14 C 0.2500(2) 0.76008(19) 0.65622(18) 0.0650(8) Uani 1 1 d . . .
C15 C 0.1766(4) 0.8140(3) 0.6548(2) 0.0955(13) Uani 1 1 d . . .
H15 H 0.1881 0.8654 0.6436 0.115 Uiso 1 1 calc R . .
C16 C 0.0880(3) 0.7925(3) 0.6695(3) 0.1015(14) Uani 1 1 d . . .
H16 H 0.0408 0.8293 0.6677 0.122 Uiso 1 1 calc R . .
C17 C 0.0693(2) 0.7183(3) 0.6865(2) 0.0903(12) Uani 1 1 d . . .
H17 H 0.0095 0.7055 0.6976 0.108 Uiso 1 1 calc R . .
C18 C 0.13745(19) 0.6601(2) 0.68808(19) 0.0641(8) Uani 1 1 d . . .
C19 C 0.3512(3) 0.7846(2) 0.6484(3) 0.0910(12) Uani 1 1 d . . .
H19 H 0.3886 0.7374 0.6494 0.109 Uiso 1 1 calc R . .
C20 C 0.3928(3) 0.8335(4) 0.7189(3) 0.1241(17) Uani 1 1 d . . .
H20A H 0.4592 0.8381 0.7185 0.186 Uiso 1 1 calc R . .
H20B H 0.3805 0.8094 0.7674 0.186 Uiso 1 1 calc R . .
H20C H 0.3648 0.8838 0.7151 0.186 Uiso 1 1 calc R . .
C21 C 0.3635(5) 0.8260(5) 0.5732(3) 0.179(3) Uani 1 1 d . . .
H21A H 0.3558 0.7904 0.5296 0.268 Uiso 1 1 calc R . .
H21B H 0.425 0.8482 0.5776 0.268 Uiso 1 1 calc R . .
H21C H 0.3175 0.8662 0.5641 0.268 Uiso 1 1 calc R . .
C22 C 0.1173(2) 0.5783(2) 0.7126(2) 0.0782(10) Uani 1 1 d . . .
H22 H 0.1644 0.545 0.6931 0.094 Uiso 1 1 calc R . .
C23 C 0.1305(4) 0.5722(3) 0.8031(3) 0.1198(17) Uani 1 1 d . . .
H23A H 0.0867 0.6055 0.8245 0.18 Uiso 1 1 calc R . .
H23B H 0.1931 0.5873 0.8234 0.18 Uiso 1 1 calc R . .
H23C H 0.1201 0.5199 0.8184 0.18 Uiso 1 1 calc R . .
C24 C 0.0216(4) 0.5471(4) 0.6787(5) 0.171(3) Uani 1 1 d . . .
H24A H -0.0258 0.5842 0.6866 0.256 Uiso 1 1 calc R . .
H24B H 0.0096 0.4999 0.7053 0.256 Uiso 1 1 calc R . .
H24C H 0.0207 0.5374 0.6229 0.256 Uiso 1 1 calc R . .
C25 C 0.36676(19) 0.48244(17) 0.76694(17) 0.0528(7) Uani 1 1 d . . .
C26 C 0.3104(2) 0.42125(19) 0.78807(19) 0.0625(8) Uani 1 1 d . . .
C27 C 0.3105(3) 0.4074(3) 0.8700(2) 0.0873(12) Uani 1 1 d . . .
H27 H 0.2748 0.3672 0.8865 0.105 Uiso 1 1 calc R . .
C28 C 0.3627(3) 0.4526(3) 0.9260(2) 0.0947(13) Uani 1 1 d . . .
H28 H 0.3628 0.4416 0.9797 0.114 Uiso 1 1 calc R . .
C29 C 0.4142(3) 0.5131(3) 0.9041(2) 0.0848(11) Uani 1 1 d . . .
H29 H 0.4458 0.5449 0.9428 0.102 Uiso 1 1 calc R . .
C30 C 0.4199(2) 0.5280(2) 0.82238(18) 0.0588(7) Uani 1 1 d . . .
C31 C 0.2576(2) 0.3681(2) 0.7275(2) 0.0666(8) Uani 1 1 d . . .
H31 H 0.2436 0.3973 0.6779 0.08 Uiso 1 1 calc R . .
C32 C 0.1644(3) 0.3395(3) 0.7511(3) 0.1015(13) Uani 1 1 d . . .
H32A H 0.1759 0.3089 0.7985 0.152 Uiso 1 1 calc R . .
H32B H 0.1328 0.3087 0.7089 0.152 Uiso 1 1 calc R . .
H32C H 0.1259 0.3828 0.7607 0.152 Uiso 1 1 calc R . .
C33 C 0.3211(3) 0.3000(3) 0.7105(3) 0.1042(13) Uani 1 1 d . . .
H33A H 0.3283 0.2658 0.7553 0.156 Uiso 1 1 calc R . .
H33B H 0.3813 0.3192 0.7013 0.156 Uiso 1 1 calc R . .
H33C H 0.2931 0.2727 0.6643 0.156 Uiso 1 1 calc R . .
C34 C 0.4834(2) 0.59411(19) 0.80209(19) 0.0627(8) Uani 1 1 d . . .
H34 H 0.4643 0.6075 0.7463 0.075 Uiso 1 1 calc R . .
C35 C 0.4738(4) 0.6660(3) 0.8501(4) 0.1181(17) Uani 1 1 d . . .
H35A H 0.4094 0.682 0.844 0.177 Uiso 1 1 calc R . .
H35B H 0.5116 0.7062 0.8319 0.177 Uiso 1 1 calc R . .
H35C H 0.4943 0.6556 0.9052 0.177 Uiso 1 1 calc R . .
C36 C 0.5846(3) 0.5680(3) 0.8087(3) 0.0936(12) Uani 1 1 d . . .
H36A H 0.6063 0.5551 0.863 0.14 Uiso 1 1 calc R . .
H36B H 0.6224 0.6088 0.7916 0.14 Uiso 1 1 calc R . .
H36C H 0.5893 0.5235 0.7758 0.14 Uiso 1 1 calc R . .
O1 O 0.24921(12) 0.52791(12) 0.55919(10) 0.0494(4) Uani 1 1 d . . .
O2 O 0.29741(11) 0.62759(11) 0.67777(10) 0.0493(4) Uani 1 1 d . . .
O3 O 0.37163(13) 0.49221(10) 0.68564(11) 0.0495(5) Uani 1 1 d . . .
S1 S 0.44748(4) 0.60154(4) 0.56540(4) 0.0514(2) Uani 1 1 d . . .
Si1 Si 0.33677(4) 0.56174(4) 0.62172(4) 0.0410(2) Uani 1 1 d . . .
Ni1 Ni 0.5 0.5 0.5 0.04357(17) Uani 1 2 d S . .
N1 N 0.46019(17) 0.55273(16) 0.40216(14) 0.0629(7) Uani 1 1 d . . .
H1A H 0.499 0.5413 0.367 0.076 Uiso 1 1 d R . .
H1B H 0.4607 0.6034 0.4105 0.076 Uiso 1 1 d R . .
H1C H 0.4025 0.5378 0.3835 0.076 Uiso 1 1 d R . .



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

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.396(3) . ?
C1 C2 1.399(4) . ?
C1 C6 1.412(4) . ?
C2 C3 1.404(5) . ?
C2 C7 1.523(5) . ?
C3 C4 1.382(6) . ?
C3 H3 0.93 . ?
C4 C5 1.382(5) . ?
C4 H4 0.93 . ?
C5 C6 1.403(4) . ?
C5 H5 0.93 . ?
C6 C10 1.520(5) . ?
C7 C8 1.528(4) . ?
C7 C9 1.533(5) . ?
C7 H7 0.98 . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 C11 1.517(5) . ?
C10 C12 1.518(6) . ?
C10 H10 0.98 . ?
C11 H11A 0.96 . ?
C11 H11B 0.96 . ?
C11 H11C 0.96 . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C12 H12C 0.96 . ?
C13 O2 1.400(3) . ?
C13 C18 1.405(4) . ?
C13 C14 1.406(4) . ?
C14 C15 1.409(5) . ?
C14 C19 1.539(5) . ?
C15 C16 1.383(6) . ?
C15 H15 0.93 . ?
C16 C17 1.353(6) . ?
C16 H16 0.93 . ?
C17 C18 1.407(5) . ?
C17 H17 0.93 . ?
C18 C22 1.518(5) . ?
C19 C21 1.495(6) . ?
C19 C20 1.525(6) . ?
C19 H19 0.98 . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 C24 1.524(6) . ?
C22 C23 1.527(6) . ?
C22 H22 0.98 . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
C25 C30 1.384(4) . ?
C25 O3 1.400(3) . ?
C25 C26 1.409(4) . ?
C26 C27 1.411(5) . ?
C26 C31 1.513(5) . ?
C27 C28 1.379(6) . ?
C27 H27 0.93 . ?
C28 C29 1.364(6) . ?
C28 H28 0.93 . ?
C29 C30 1.423(5) . ?
C29 H29 0.93 . ?
C30 C34 1.531(4) . ?
C31 C32 1.532(5) . ?
C31 C33 1.542(5) . ?
C31 H31 0.98 . ?
C32 H32A 0.96 . ?
C32 H32B 0.96 . ?
C32 H32C 0.96 . ?
C33 H33A 0.96 . ?
C33 H33B 0.96 . ?
C33 H33C 0.96 . ?
C34 C35 1.506(5) . ?
C34 C36 1.517(5) . ?
C34 H34 0.98 . ?
C35 H35A 0.96 . ?
C35 H35B 0.96 . ?
C35 H35C 0.96 . ?
C36 H36A 0.96 . ?
C36 H36B 0.96 . ?
C36 H36C 0.96 . ?
O1 Si1 1.6499(19) . ?
O2 Si1 1.6330(19) . ?
O3 Si1 1.6570(19) . ?
S1 Si1 2.0771(9) . ?
S1 Ni1 2.2623(7) . ?
Ni1 N1 1.919(2) 3_666 ?
Ni1 N1 1.919(2) . ?
Ni1 S1 2.2623(7) 3_666 ?
N1 H1A 0.89 . ?
N1 H1B 0.89 . ?
N1 H1C 0.89 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 118.9(3) . . ?
O1 C1 C6 118.7(3) . . ?
C2 C1 C6 122.3(3) . . ?
C1 C2 C3 117.8(3) . . ?
C1 C2 C7 120.7(3) . . ?
C3 C2 C7 121.1(3) . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 117.1(3) . . ?
C5 C6 C10 119.9(3) . . ?
C1 C6 C10 122.8(3) . . ?
C2 C7 C8 107.8(3) . . ?
C2 C7 C9 114.7(3) . . ?
C8 C7 C9 110.4(3) . . ?
C2 C7 H7 107.9 . . ?
C8 C7 H7 107.9 . . ?
C9 C7 H7 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C12 113.7(4) . . ?
C11 C10 C6 109.5(3) . . ?
C12 C10 C6 113.8(3) . . ?
C11 C10 H10 106.4 . . ?
C12 C10 H10 106.4 . . ?
C6 C10 H10 106.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 C18 117.6(3) . . ?
O2 C13 C14 118.5(2) . . ?
C18 C13 C14 123.7(3) . . ?
C13 C14 C15 115.8(3) . . ?
C13 C14 C19 122.0(3) . . ?
C15 C14 C19 122.0(4) . . ?
C16 C15 C14 121.6(4) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C17 C16 C15 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 122.0(4) . . ?
C16 C17 H17 119 . . ?
C18 C17 H17 119 . . ?
C13 C18 C17 116.3(3) . . ?
C13 C18 C22 122.2(3) . . ?
C17 C18 C22 121.3(3) . . ?
C21 C19 C20 108.9(4) . . ?
C21 C19 C14 114.9(4) . . ?
C20 C19 C14 111.7(3) . . ?
C21 C19 H19 107 . . ?
C20 C19 H19 107 . . ?
C14 C19 H19 107 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C24 115.1(4) . . ?
C18 C22 C23 109.7(4) . . ?
C24 C22 C23 110.3(4) . . ?
C18 C22 H22 107.1 . . ?
C24 C22 H22 107.1 . . ?
C23 C22 H22 107.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 O3 120.6(3) . . ?
C30 C25 C26 123.0(3) . . ?
O3 C25 C26 116.3(3) . . ?
C25 C26 C27 116.7(3) . . ?
C25 C26 C31 122.8(3) . . ?
C27 C26 C31 120.3(3) . . ?
C28 C27 C26 121.0(3) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C29 C28 C27 121.1(3) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 120.4(4) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 117.6(3) . . ?
C25 C30 C34 124.7(3) . . ?
C29 C30 C34 117.7(3) . . ?
C26 C31 C32 113.7(3) . . ?
C26 C31 C33 109.6(3) . . ?
C32 C31 C33 111.1(3) . . ?
C26 C31 H31 107.4 . . ?
C32 C31 H31 107.4 . . ?
C33 C31 H31 107.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C36 111.1(3) . . ?
C35 C34 C30 113.6(3) . . ?
C36 C34 C30 110.7(3) . . ?
C35 C34 H34 107 . . ?
C36 C34 H34 107 . . ?
C30 C34 H34 107 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C1 O1 Si1 129.54(16) . . ?
C13 O2 Si1 138.23(17) . . ?
C25 O3 Si1 133.17(17) . . ?
Si1 S1 Ni1 106.86(4) . . ?
O2 Si1 O1 109.28(9) . . ?
O2 Si1 O3 103.11(10) . . ?
O1 Si1 O3 107.81(10) . . ?
O2 Si1 S1 112.21(8) . . ?
O1 Si1 S1 113.01(7) . . ?
O3 Si1 S1 110.88(7) . . ?
N1 Ni1 N1 180.00(8) 3_666 . ?
N1 Ni1 S1 91.65(8) 3_666 . ?
N1 Ni1 S1 88.35(8) . . ?
N1 Ni1 S1 88.35(8) 3_666 3_666 ?
N1 Ni1 S1 91.65(8) . 3_666 ?
S1 Ni1 S1 180.00(3) . 3_666 ?
Ni1 N1 H1A 109.2 . . ?
Ni1 N1 H1B 109.7 . . ?
H1A N1 H1B 109.5 . . ?
Ni1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -179.5(3) . . . . ?
C6 C1 C2 C3 3.1(4) . . . . ?
O1 C1 C2 C7 7.5(4) . . . . ?
C6 C1 C2 C7 -170.0(3) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C7 C2 C3 C4 172.6(3) . . . . ?
C2 C3 C4 C5 -2.9(6) . . . . ?
C3 C4 C5 C6 3.8(5) . . . . ?
C4 C5 C6 C1 -1.2(5) . . . . ?
C4 C5 C6 C10 -175.9(3) . . . . ?
O1 C1 C6 C5 -179.7(2) . . . . ?
C2 C1 C6 C5 -2.2(4) . . . . ?
O1 C1 C6 C10 -5.2(4) . . . . ?
C2 C1 C6 C10 172.3(3) . . . . ?
C1 C2 C7 C8 79.9(4) . . . . ?
C3 C2 C7 C8 -93.0(4) . . . . ?
C1 C2 C7 C9 -156.7(3) . . . . ?
C3 C2 C7 C9 30.5(4) . . . . ?
C5 C6 C10 C11 91.4(4) . . . . ?
C1 C6 C10 C11 -83.0(4) . . . . ?
C5 C6 C10 C12 -37.0(4) . . . . ?
C1 C6 C10 C12 148.5(4) . . . . ?
O2 C13 C14 C15 -177.2(3) . . . . ?
C18 C13 C14 C15 -2.0(5) . . . . ?
O2 C13 C14 C19 -2.4(4) . . . . ?
C18 C13 C14 C19 172.8(3) . . . . ?
C13 C14 C15 C16 1.2(5) . . . . ?
C19 C14 C15 C16 -173.6(4) . . . . ?
C14 C15 C16 C17 0.5(7) . . . . ?
C15 C16 C17 C18 -1.6(7) . . . . ?
O2 C13 C18 C17 176.2(3) . . . . ?
C14 C13 C18 C17 1.0(5) . . . . ?
O2 C13 C18 C22 1.2(4) . . . . ?
C14 C13 C18 C22 -174.0(3) . . . . ?
C16 C17 C18 C13 0.8(6) . . . . ?
C16 C17 C18 C22 175.9(4) . . . . ?
C13 C14 C19 C21 125.9(5) . . . . ?
C15 C14 C19 C21 -59.6(6) . . . . ?
C13 C14 C19 C20 -109.4(4) . . . . ?
C15 C14 C19 C20 65.1(5) . . . . ?
C13 C18 C22 C24 -142.5(4) . . . . ?
C17 C18 C22 C24 42.8(6) . . . . ?
C13 C18 C22 C23 92.5(4) . . . . ?
C17 C18 C22 C23 -82.3(5) . . . . ?
C30 C25 C26 C27 -0.3(5) . . . . ?
O3 C25 C26 C27 175.5(3) . . . . ?
C30 C25 C26 C31 -175.7(3) . . . . ?
O3 C25 C26 C31 0.2(4) . . . . ?
C25 C26 C27 C28 0.7(6) . . . . ?
C31 C26 C27 C28 176.1(4) . . . . ?
C26 C27 C28 C29 1.5(7) . . . . ?
C27 C28 C29 C30 -4.1(7) . . . . ?
O3 C25 C30 C29 -177.7(3) . . . . ?
C26 C25 C30 C29 -2.1(5) . . . . ?
O3 C25 C30 C34 3.2(5) . . . . ?
C26 C25 C30 C34 178.9(3) . . . . ?
C28 C29 C30 C25 4.3(6) . . . . ?
C28 C29 C30 C34 -176.6(4) . . . . ?
C25 C26 C31 C32 -146.9(3) . . . . ?
C27 C26 C31 C32 37.9(5) . . . . ?
C25 C26 C31 C33 88.1(4) . . . . ?
C27 C26 C31 C33 -87.0(4) . . . . ?
C25 C30 C34 C35 135.0(4) . . . . ?
C29 C30 C34 C35 -44.0(5) . . . . ?
C25 C30 C34 C36 -99.2(4) . . . . ?
C29 C30 C34 C36 81.8(4) . . . . ?
C2 C1 O1 Si1 99.8(3) . . . . ?
C6 C1 O1 Si1 -82.7(3) . . . . ?
C18 C13 O2 Si1 86.1(3) . . . . ?
C14 C13 O2 Si1 -98.4(3) . . . . ?
C30 C25 O3 Si1 -69.2(4) . . . . ?
C26 C25 O3 Si1 114.9(3) . . . . ?
C13 O2 Si1 O1 -31.5(3) . . . . ?
C13 O2 Si1 O3 -146.0(3) . . . . ?
C13 O2 Si1 S1 94.7(3) . . . . ?
C1 O1 Si1 O2 131.4(2) . . . . ?
C1 O1 Si1 O3 -117.2(2) . . . . ?
C1 O1 Si1 S1 5.7(3) . . . . ?
C25 O3 Si1 O2 4.2(3) . . . . ?
C25 O3 Si1 O1 -111.3(2) . . . . ?
C25 O3 Si1 S1 124.5(2) . . . . ?
Ni1 S1 Si1 O2 175.12(7) . . . . ?
Ni1 S1 Si1 O1 -60.76(9) . . . . ?
Ni1 S1 Si1 O3 60.41(8) . . . . ?
Si1 S1 Ni1 N1 -65.15(9) . . . 3_666 ?
Si1 S1 Ni1 N1 114.85(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O3 0.89 2.24 3.098(3) 161.6 3_666

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.500 0.000 338.5 6.5
2 0.000 0.000 0.500 338.5 6.3


# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 996065'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_global

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2014-05-08
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_update_record             ?

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C43 H64 O6 S1 Si1 Zn1, C3.5 H4'
_chemical_formula_sum            'C46.50 H68 O6 S Si Zn'
_chemical_formula_weight         848.53
_chemical_compound_source        'synthesis as described'

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

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

_cell_length_a                   11.4794(6)
_cell_length_b                   12.4070(6)
_cell_length_c                   18.2427(9)
_cell_angle_alpha                72.017(5)
_cell_angle_beta                 84.044(4)
_cell_angle_gamma                87.136(4)
_cell_volume                     2457.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4443
_cell_measurement_theta_min      2.353
_cell_measurement_theta_max      28.7281

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.1542
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             910
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
11 5 20 0.0867
-11 -5 -20 0.0675
-4 -15 5 0.0889
4 15 -5 0.079
1 9 25 0.1376
-1 -9 -25 0.0685
16 -3 -3 0.1261
-16 3 3 0.0379

_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_T_max  0.933

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

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 8.1883
_diffrn_orient_matrix_ub_11      -0.0472988
_diffrn_orient_matrix_ub_12      0.011516
_diffrn_orient_matrix_ub_13      0.0249254
_diffrn_orient_matrix_ub_21      -0.0048124
_diffrn_orient_matrix_ub_22      -0.0588099
_diffrn_orient_matrix_ub_23      0.0198085
_diffrn_orient_matrix_ub_31      0.0400062
_diffrn_orient_matrix_ub_32      0.0047716
_diffrn_orient_matrix_ub_33      0.025922
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.1211
_diffrn_reflns_number            16406
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_full        26
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             9652
_reflns_number_gt                5055
_reflns_threshold_expression     >2σ(I)

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0733P)²+1.5350P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9652
_refine_ls_number_parameters     485
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1482
_refine_ls_R_factor_gt           0.0706
_refine_ls_wR_factor_ref         0.2134
_refine_ls_wR_factor_gt          0.1557
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.069

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.48862(5) 0.18858(5) 0.43778(3) 0.0634(2) Uani 1 1 d . . .
Si1 Si 0.36322(11) 0.30544(11) 0.27123(7) 0.0445(3) Uani 1 1 d . . .
S1 S 0.41014(11) 0.14781(11) 0.34340(7) 0.0560(3) Uani 1 1 d . . .
O1 O 0.4538(3) 0.3425(3) 0.19341(17) 0.0521(8) Uani 1 1 d . . .
O2 O 0.2308(3) 0.3107(3) 0.24695(16) 0.0483(8) Uani 1 1 d . . .
O3 O 0.3618(3) 0.3999(3) 0.31654(17) 0.0510(8) Uani 1 1 d . . .
O4 O 0.6351(3) 0.0970(3) 0.4634(2) 0.0668(10) Uani 1 1 d . . .
O5 O 0.5430(3) 0.3212(3) 0.4566(2) 0.0737(11) Uani 1 1 d . . .
O6 O 0.3869(4) 0.1160(4) 0.5393(2) 0.0723(10) Uani 1 1 d D . .
C1 C 0.5565(4) 0.2869(4) 0.1743(3) 0.0541(12) Uani 1 1 d . . .
C2 C 0.5493(5) 0.2098(5) 0.1331(3) 0.0639(14) Uani 1 1 d . . .
C3 C 0.6526(6) 0.1562(5) 0.1144(3) 0.0801(17) Uani 1 1 d . . .
H3A H 0.65 0.1027 0.0884 0.096 Uiso 1 1 calc R . .
C4 C 0.7582(6) 0.1813(7) 0.1336(4) 0.098(2) Uani 1 1 d . . .
H4A H 0.8262 0.1447 0.1207 0.117 Uiso 1 1 calc R . .
C5 C 0.7640(5) 0.2592(6) 0.1713(4) 0.0849(19) Uani 1 1 d . . .
H5A H 0.8364 0.2752 0.1838 0.102 Uiso 1 1 calc R . .
C6 C 0.6645(5) 0.3157(5) 0.1919(3) 0.0676(15) Uani 1 1 d . . .
C7 C 0.4355(5) 0.1877(6) 0.1067(4) 0.0828(18) Uani 1 1 d . . .
H7A H 0.3721 0.1955 0.1452 0.099 Uiso 1 1 calc R . .
C8 C 0.4170(6) 0.2770(9) 0.0310(4) 0.143(4) Uani 1 1 d . . .
H8A H 0.4191 0.3508 0.0375 0.215 Uiso 1 1 calc R . .
H8B H 0.3423 0.2669 0.0151 0.215 Uiso 1 1 calc R . .
H8C H 0.4779 0.2702 -0.0077 0.215 Uiso 1 1 calc R . .
C9 C 0.4295(8) 0.0709(9) 0.0980(7) 0.191(5) Uani 1 1 d . . .
H9A H 0.4393 0.0146 0.1467 0.287 Uiso 1 1 calc R . .
H9B H 0.4905 0.0617 0.0601 0.287 Uiso 1 1 calc R . .
H9C H 0.3547 0.0621 0.0815 0.287 Uiso 1 1 calc R . .
C10 C 0.6721(5) 0.4089(6) 0.2274(3) 0.0778(17) Uani 1 1 d . . .
H10A H 0.5952 0.4183 0.2538 0.093 Uiso 1 1 calc R . .
C11 C 0.7011(8) 0.5195(7) 0.1639(4) 0.128(3) Uani 1 1 d . . .
H11A H 0.6429 0.5361 0.1276 0.192 Uiso 1 1 calc R . .
H11B H 0.7766 0.5123 0.1377 0.192 Uiso 1 1 calc R . .
H11C H 0.702 0.5799 0.1865 0.192 Uiso 1 1 calc R . .
C12 C 0.7627(7) 0.3818(8) 0.2873(4) 0.131(3) Uani 1 1 d . . .
H12A H 0.7441 0.3113 0.3264 0.196 Uiso 1 1 calc R . .
H12B H 0.7614 0.4412 0.3109 0.196 Uiso 1 1 calc R . .
H12C H 0.8394 0.376 0.2621 0.196 Uiso 1 1 calc R . .
C13 C 0.1775(4) 0.2975(4) 0.1852(3) 0.0486(11) Uani 1 1 d . . .
C14 C 0.1690(4) 0.3915(4) 0.1197(3) 0.0567(13) Uani 1 1 d . . .
C15 C 0.1161(5) 0.3739(5) 0.0590(3) 0.0736(16) Uani 1 1 d . . .
H15A H 0.1091 0.4345 0.0144 0.088 Uiso 1 1 calc R . .
C16 C 0.0745(5) 0.2715(6) 0.0624(3) 0.0772(17) Uani 1 1 d . . .
H16A H 0.0419 0.2622 0.0202 0.093 Uiso 1 1 calc R . .
C17 C 0.0811(4) 0.1826(5) 0.1284(3) 0.0687(15) Uani 1 1 d . . .
H17A H 0.0521 0.1129 0.1307 0.082 Uiso 1 1 calc R . .
C18 C 0.1302(4) 0.1934(4) 0.1926(3) 0.0546(12) Uani 1 1 d . . .
C19 C 0.2074(6) 0.5077(5) 0.1174(3) 0.0783(17) Uani 1 1 d . . .
H19A H 0.2668 0.4973 0.154 0.094 Uiso 1 1 calc R . .
C20 C 0.2589(11) 0.5772(8) 0.0396(5) 0.189(5) Uani 1 1 d . . .
H20A H 0.3309 0.5423 0.026 0.283 Uiso 1 1 calc R . .
H20B H 0.2739 0.652 0.041 0.283 Uiso 1 1 calc R . .
H20C H 0.2049 0.5821 0.0018 0.283 Uiso 1 1 calc R . .
C21 C 0.1019(8) 0.5701(7) 0.1450(5) 0.135(3) Uani 1 1 d . . .
H21A H 0.0714 0.5261 0.1959 0.203 Uiso 1 1 calc R . .
H21B H 0.0424 0.5811 0.11 0.203 Uiso 1 1 calc R . .
H21C H 0.1258 0.6425 0.1464 0.203 Uiso 1 1 calc R . .
C22 C 0.1280(5) 0.0960(4) 0.2672(3) 0.0632(14) Uani 1 1 d . . .
H22A H 0.161 0.1235 0.3054 0.076 Uiso 1 1 calc R . .
C23 C 0.0019(6) 0.0610(7) 0.2987(4) 0.128(3) Uani 1 1 d . . .
H23A H 0.0025 -0.0003 0.3461 0.192 Uiso 1 1 calc R . .
H23B H -0.0346 0.0371 0.2614 0.192 Uiso 1 1 calc R . .
H23C H -0.0413 0.1244 0.3082 0.192 Uiso 1 1 calc R . .
C24 C 0.2017(8) -0.0053(6) 0.2599(4) 0.121(3) Uani 1 1 d . . .
H24A H 0.2807 0.0179 0.2413 0.181 Uiso 1 1 calc R . .
H24B H 0.17 -0.0362 0.2242 0.181 Uiso 1 1 calc R . .
H24C H 0.2012 -0.0619 0.3097 0.181 Uiso 1 1 calc R . .
C25 C 0.2774(5) 0.4805(4) 0.3249(3) 0.0559(12) Uani 1 1 d . . .
C26 C 0.1726(5) 0.4467(5) 0.3721(3) 0.0604(13) Uani 1 1 d . . .
C27 C 0.0918(6) 0.5324(6) 0.3780(4) 0.0821(18) Uani 1 1 d . . .
H27A H 0.0208 0.5128 0.4077 0.099 Uiso 1 1 calc R . .
C28 C 0.1146(7) 0.6445(6) 0.3410(4) 0.100(2) Uani 1 1 d . . .
H28A H 0.0591 0.6998 0.3455 0.12 Uiso 1 1 calc R . .
C29 C 0.2200(7) 0.6752(6) 0.2972(4) 0.096(2) Uani 1 1 d . . .
H29A H 0.2353 0.7516 0.2735 0.115 Uiso 1 1 calc R . .
C30 C 0.3037(5) 0.5947(5) 0.2876(3) 0.0696(15) Uani 1 1 d . . .
C31 C 0.1466(5) 0.3260(5) 0.4181(3) 0.0658(14) Uani 1 1 d . . .
H31A H 0.2083 0.2791 0.4011 0.079 Uiso 1 1 calc R . .
C32 C 0.1555(8) 0.3062(6) 0.5031(4) 0.124(3) Uani 1 1 d . . .
H32A H 0.2301 0.3311 0.5103 0.186 Uiso 1 1 calc R . .
H32B H 0.1479 0.2268 0.5303 0.186 Uiso 1 1 calc R . .
H32C H 0.0941 0.348 0.5228 0.186 Uiso 1 1 calc R . .
C33 C 0.0313(6) 0.2884(7) 0.4009(5) 0.131(3) Uani 1 1 d . . .
H33A H 0.0185 0.2106 0.4307 0.197 Uiso 1 1 calc R . .
H33B H 0.034 0.2958 0.3468 0.197 Uiso 1 1 calc R . .
H33C H -0.0315 0.3349 0.4143 0.197 Uiso 1 1 calc R . .
C34 C 0.4224(6) 0.6275(5) 0.2439(3) 0.0828(18) Uani 1 1 d . . .
H34A H 0.449 0.5676 0.2211 0.099 Uiso 1 1 calc R . .
C35 C 0.5094(7) 0.6300(8) 0.3024(5) 0.134(3) Uani 1 1 d . . .
H35A H 0.5855 0.6499 0.2755 0.202 Uiso 1 1 calc R . .
H35B H 0.5138 0.5566 0.3401 0.202 Uiso 1 1 calc R . .
H35C H 0.4831 0.6851 0.3279 0.202 Uiso 1 1 calc R . .
C36 C 0.4200(9) 0.7378(7) 0.1786(5) 0.154(4) Uani 1 1 d . . .
H36A H 0.3639 0.7335 0.1441 0.23 Uiso 1 1 calc R . .
H36B H 0.4962 0.751 0.1507 0.23 Uiso 1 1 calc R . .
H36C H 0.3985 0.799 0.1994 0.23 Uiso 1 1 calc R . .
C37 C 0.7181(5) 0.1291(5) 0.4933(3) 0.0631(14) Uani 1 1 d . . .
C38 C 0.7200(5) 0.2329(5) 0.5061(3) 0.0736(16) Uani 1 1 d . . .
H38A H 0.7822 0.2441 0.5316 0.088 Uiso 1 1 calc R . .
C39 C 0.6397(5) 0.3238(5) 0.4855(3) 0.0691(15) Uani 1 1 d . . .
C40 C 0.8166(5) 0.0462(5) 0.5140(3) 0.0814(18) Uani 1 1 d . . .
H40A H 0.8741 0.0777 0.5358 0.122 Uiso 1 1 calc R . .
H40B H 0.8518 0.03 0.4684 0.122 Uiso 1 1 calc R . .
H40C H 0.7876 -0.0224 0.5512 0.122 Uiso 1 1 calc R . .
C41 C 0.6672(6) 0.4357(5) 0.4947(4) 0.092(2) Uani 1 1 d . . .
H41A H 0.6052 0.4894 0.477 0.138 Uiso 1 1 calc R . .
H41B H 0.7395 0.4629 0.4647 0.138 Uiso 1 1 calc R . .
H41C H 0.6744 0.4264 0.5483 0.138 Uiso 1 1 calc R . .
C42 C 0.4111(6) 0.1260(6) 0.6121(3) 0.0885(19) Uani 1 1 d . . .
H42A H 0.4123 0.2056 0.6084 0.106 Uiso 1 1 calc R . .
H42B H 0.4881 0.0936 0.6239 0.106 Uiso 1 1 calc R . .
C43 C 0.3234(7) 0.0683(7) 0.6759(4) 0.126(3) Uani 1 1 d . . .
H43A H 0.3421 0.0787 0.7233 0.19 Uiso 1 1 calc R . .
H43B H 0.3242 -0.0112 0.6813 0.19 Uiso 1 1 calc R . .
H43C H 0.2469 0.1 0.6645 0.19 Uiso 1 1 calc R . .
C44 C 0.967(8) 0.064(4) -0.049(3) 0.322(16) Uani 0.5 1 d PGD A -1
H44 H 0.9508 0.1221 -0.0935 0.386 Uiso 0.5 1 calc PR A -1
C45 C 0.876(6) 0.007(3) 0.002(2) 0.322(16) Uani 0.5 1 d PGD A -1
H45 H 0.7985 0.0258 -0.0087 0.386 Uiso 0.5 1 calc PR A -1
C46 C 0.900(4) -0.079(3) 0.068(2) 0.322(16) Uani 0.5 1 d PGD A -1
C47 C 1.015(3) -0.108(4) 0.084(3) 0.322(16) Uani 0.5 1 d PGD A -1
H47 H 1.0316 -0.1654 0.1286 0.386 Uiso 0.5 1 calc PR A -1
C48 C 1.107(4) -0.050(6) 0.033(4) 0.322(16) Uani 0.5 1 d PGD A -1
H48 H 1.1838 -0.0692 0.0438 0.386 Uiso 0.5 1 calc PR A -1
C49 C 1.082(7) 0.036(5) -0.033(4) 0.322(16) Uani 0.5 1 d PGD A -1
H49 H 1.1435 0.0745 -0.0673 0.386 Uiso 0.5 1 calc PR A -1
C50 C 0.819(3) -0.139(3) 0.107(2) 0.322(16) Uani 0.5 1 d PGD A -1
H50A H 0.8356 -0.2166 0.1098 0.482 Uiso 0.5 1 calc PR A -1
H50B H 0.7474 -0.1145 0.0835 0.482 Uiso 0.5 1 calc PR A -1
H50C H 0.8109 -0.1324 0.1586 0.482 Uiso 0.5 1 calc PR A -1
H6E H 0.389(6) 0.051(3) 0.537(4) 0.10(3) Uiso 1 1 d D . .



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

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O5 1.926(4) . ?
Zn1 O4 1.995(3) . ?
Zn1 O6 2.056(4) . ?
Zn1 S1 2.2219(13) . ?
Si1 O2 1.619(3) . ?
Si1 O1 1.627(3) . ?
Si1 O3 1.628(3) . ?
Si1 S1 2.0737(17) . ?
O1 C1 1.403(5) . ?
O2 C13 1.392(5) . ?
O3 C25 1.388(6) . ?
O4 C37 1.282(6) . ?
O5 C39 1.283(6) . ?
O6 C42 1.428(6) . ?
O6 H6E 0.82(2) . ?
C1 C2 1.398(7) . ?
C1 C6 1.402(7) . ?
C2 C3 1.394(7) . ?
C2 C7 1.502(7) . ?
C3 C4 1.371(9) . ?
C3 H3A 0.93 . ?
C4 C5 1.356(9) . ?
C4 H4A 0.93 . ?
C5 C6 1.389(8) . ?
C5 H5A 0.93 . ?
C6 C10 1.501(8) . ?
C7 C8 1.508(10) . ?
C7 C9 1.513(10) . ?
C7 H7A 0.98 . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 C11 1.523(9) . ?
C10 C12 1.538(8) . ?
C10 H10A 0.98 . ?
C11 H11A 0.96 . ?
C11 H11B 0.96 . ?
C11 H11C 0.96 . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C12 H12C 0.96 . ?
C13 C18 1.389(6) . ?
C13 C14 1.396(6) . ?
C14 C15 1.395(7) . ?
C14 C19 1.515(7) . ?
C15 C16 1.361(8) . ?
C15 H15A 0.93 . ?
C16 C17 1.365(8) . ?
C16 H16A 0.93 . ?
C17 C18 1.395(7) . ?
C17 H17A 0.93 . ?
C18 C22 1.515(7) . ?
C19 C20 1.493(9) . ?
C19 C21 1.529(9) . ?
C19 H19A 0.98 . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 C24 1.512(8) . ?
C22 C23 1.533(8) . ?
C22 H22A 0.98 . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
C25 C30 1.402(7) . ?
C25 C26 1.407(7) . ?
C26 C27 1.398(7) . ?
C26 C31 1.500(7) . ?
C27 C28 1.370(9) . ?
C27 H27A 0.93 . ?
C28 C29 1.380(9) . ?
C28 H28A 0.93 . ?
C29 C30 1.389(8) . ?
C29 H29A 0.93 . ?
C30 C34 1.512(8) . ?
C31 C32 1.507(8) . ?
C31 C33 1.519(8) . ?
C31 H31A 0.98 . ?
C32 H32A 0.96 . ?
C32 H32B 0.96 . ?
C32 H32C 0.96 . ?
C33 H33A 0.96 . ?
C33 H33B 0.96 . ?
C33 H33C 0.96 . ?
C34 C36 1.513(9) . ?
C34 C35 1.544(9) . ?
C34 H34A 0.98 . ?
C35 H35A 0.96 . ?
C35 H35B 0.96 . ?
C35 H35C 0.96 . ?
C36 H36A 0.96 . ?
C36 H36B 0.96 . ?
C36 H36C 0.96 . ?
C37 C38 1.380(7) . ?
C37 C40 1.487(7) . ?
C38 C39 1.403(8) . ?
C38 H38A 0.93 . ?
C39 C41 1.502(7) . ?
C40 H40A 0.96 . ?
C40 H40B 0.96 . ?
C40 H40C 0.96 . ?
C41 H41A 0.96 . ?
C41 H41B 0.96 . ?
C41 H41C 0.96 . ?
C42 C43 1.482(9) . ?
C42 H42A 0.97 . ?
C42 H42B 0.97 . ?
C43 H43A 0.96 . ?
C43 H43B 0.96 . ?
C43 H43C 0.96 . ?
C44 C45 1.39 . ?
C44 C49 1.39 . ?
C44 H44 0.93 . ?
C45 C46 1.39 . ?
C45 H45 0.93 . ?
C46 C50 1.2341 . ?
C46 C47 1.39 . ?
C47 C48 1.39 . ?
C47 H47 0.93 . ?
C48 C49 1.39 . ?
C48 H48 0.93 . ?
C49 H49 0.93 . ?
C50 H50A 0.96 . ?
C50 H50B 0.96 . ?
C50 H50C 0.96 . ?

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
O5 Zn1 O4 95.23(15) . . ?
O5 Zn1 O6 101.30(17) . . ?
O4 Zn1 O6 98.36(16) . . ?
O5 Zn1 S1 137.32(12) . . ?
O4 Zn1 S1 110.44(11) . . ?
O6 Zn1 S1 107.66(12) . . ?
O2 Si1 O1 109.25(16) . . ?
O2 Si1 O3 103.74(17) . . ?
O1 Si1 O3 109.77(17) . . ?
O2 Si1 S1 113.10(13) . . ?
O1 Si1 S1 110.67(13) . . ?
O3 Si1 S1 110.07(13) . . ?
Si1 S1 Zn1 103.47(6) . . ?
C1 O1 Si1 129.0(3) . . ?
C13 O2 Si1 136.5(3) . . ?
C25 O3 Si1 131.0(3) . . ?
C37 O4 Zn1 122.9(4) . . ?
C39 O5 Zn1 123.5(4) . . ?
C42 O6 Zn1 123.0(4) . . ?
C42 O6 H6E 115(5) . . ?
Zn1 O6 H6E 98(5) . . ?
C2 C1 C6 121.5(5) . . ?
C2 C1 O1 118.9(4) . . ?
C6 C1 O1 119.5(5) . . ?
C3 C2 C1 117.7(5) . . ?
C3 C2 C7 120.5(5) . . ?
C1 C2 C7 121.8(5) . . ?
C4 C3 C2 121.0(6) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C5 C4 C3 120.4(6) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 121.6(6) . . ?
C4 C5 H5A 119.2 . . ?
C6 C5 H5A 119.2 . . ?
C5 C6 C1 117.6(6) . . ?
C5 C6 C10 121.6(5) . . ?
C1 C6 C10 120.7(5) . . ?
C2 C7 C8 108.5(6) . . ?
C2 C7 C9 113.7(6) . . ?
C8 C7 C9 110.0(7) . . ?
C2 C7 H7A 108.1 . . ?
C8 C7 H7A 108.1 . . ?
C9 C7 H7A 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 109.5(5) . . ?
C6 C10 C12 112.2(6) . . ?
C11 C10 C12 110.5(6) . . ?
C6 C10 H10A 108.2 . . ?
C11 C10 H10A 108.2 . . ?
C12 C10 H10A 108.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 O2 118.9(4) . . ?
C18 C13 C14 122.7(4) . . ?
O2 C13 C14 118.3(4) . . ?
C15 C14 C13 116.2(5) . . ?
C15 C14 C19 122.1(5) . . ?
C13 C14 C19 121.5(4) . . ?
C16 C15 C14 122.7(5) . . ?
C16 C15 H15A 118.7 . . ?
C14 C15 H15A 118.7 . . ?
C15 C16 C17 119.3(5) . . ?
C15 C16 H16A 120.4 . . ?
C17 C16 H16A 120.4 . . ?
C16 C17 C18 121.9(6) . . ?
C16 C17 H17A 119.1 . . ?
C18 C17 H17A 119.1 . . ?
C13 C18 C17 117.0(5) . . ?
C13 C18 C22 122.2(4) . . ?
C17 C18 C22 120.7(5) . . ?
C20 C19 C14 113.9(5) . . ?
C20 C19 C21 110.1(7) . . ?
C14 C19 C21 108.5(6) . . ?
C20 C19 H19A 108.1 . . ?
C14 C19 H19A 108.1 . . ?
C21 C19 H19A 108.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C18 113.3(5) . . ?
C24 C22 C23 110.7(6) . . ?
C18 C22 C23 110.9(5) . . ?
C24 C22 H22A 107.2 . . ?
C18 C22 H22A 107.2 . . ?
C23 C22 H22A 107.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C25 C30 117.5(5) . . ?
O3 C25 C26 120.0(4) . . ?
C30 C25 C26 122.4(5) . . ?
C27 C26 C25 116.9(5) . . ?
C27 C26 C31 119.4(5) . . ?
C25 C26 C31 123.6(5) . . ?
C28 C27 C26 121.7(6) . . ?
C28 C27 H27A 119.2 . . ?
C26 C27 H27A 119.2 . . ?
C27 C28 C29 120.0(6) . . ?
C27 C28 H28A 120 . . ?
C29 C28 H28A 120 . . ?
C28 C29 C30 121.6(6) . . ?
C28 C29 H29A 119.2 . . ?
C30 C29 H29A 119.2 . . ?
C29 C30 C25 117.3(6) . . ?
C29 C30 C34 122.0(6) . . ?
C25 C30 C34 120.6(5) . . ?
C26 C31 C32 111.1(5) . . ?
C26 C31 C33 112.1(5) . . ?
C32 C31 C33 113.4(6) . . ?
C26 C31 H31A 106.6 . . ?
C32 C31 H31A 106.6 . . ?
C33 C31 H31A 106.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C36 113.4(6) . . ?
C30 C34 C35 108.5(5) . . ?
C36 C34 C35 112.0(6) . . ?
C30 C34 H34A 107.5 . . ?
C36 C34 H34A 107.5 . . ?
C35 C34 H34A 107.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O4 C37 C38 124.1(5) . . ?
O4 C37 C40 115.6(5) . . ?
C38 C37 C40 120.3(5) . . ?
C37 C38 C39 128.1(5) . . ?
C37 C38 H38A 116 . . ?
C39 C38 H38A 116 . . ?
O5 C39 C38 125.2(5) . . ?
O5 C39 C41 115.4(6) . . ?
C38 C39 C41 119.4(5) . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O6 C42 C43 112.4(6) . . ?
O6 C42 H42A 109.1 . . ?
C43 C42 H42A 109.1 . . ?
O6 C42 H42B 109.1 . . ?
C43 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C49 120 . . ?
C45 C44 H44 120 . . ?
C49 C44 H44 120 . . ?
C46 C45 C44 120 . . ?
C46 C45 H45 120 . . ?
C44 C45 H45 120 . . ?
C50 C46 C47 120.6 . . ?
C50 C46 C45 118.7 . . ?
C47 C46 C45 120 . . ?
C48 C47 C46 120 . . ?
C48 C47 H47 120 . . ?
C46 C47 H47 120 . . ?
C49 C48 C47 120 . . ?
C49 C48 H48 120 . . ?
C47 C48 H48 120 . . ?
C48 C49 C44 120 . . ?
C48 C49 H49 120 . . ?
C44 C49 H49 120 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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
O2 Si1 S1 Zn1 -131.98(13) . . . . ?
O1 Si1 S1 Zn1 105.06(14) . . . . ?
O3 Si1 S1 Zn1 -16.46(15) . . . . ?
O5 Zn1 S1 Si1 -13.0(2) . . . . ?
O4 Zn1 S1 Si1 -136.25(12) . . . . ?
O6 Zn1 S1 Si1 117.40(14) . . . . ?
O2 Si1 O1 C1 -129.7(4) . . . . ?
O3 Si1 O1 C1 117.1(4) . . . . ?
S1 Si1 O1 C1 -4.6(4) . . . . ?
O1 Si1 O2 C13 29.1(5) . . . . ?
O3 Si1 O2 C13 146.1(4) . . . . ?
S1 Si1 O2 C13 -94.7(4) . . . . ?
O2 Si1 O3 C25 -8.9(4) . . . . ?
O1 Si1 O3 C25 107.8(4) . . . . ?
S1 Si1 O3 C25 -130.2(4) . . . . ?
O5 Zn1 O4 C37 9.0(4) . . . . ?
O6 Zn1 O4 C37 -93.3(4) . . . . ?
S1 Zn1 O4 C37 154.2(4) . . . . ?
O4 Zn1 O5 C39 -7.2(4) . . . . ?
O6 Zn1 O5 C39 92.5(4) . . . . ?
S1 Zn1 O5 C39 -135.2(4) . . . . ?
O5 Zn1 O6 C42 -31.1(5) . . . . ?
O4 Zn1 O6 C42 66.0(5) . . . . ?
S1 Zn1 O6 C42 -179.4(4) . . . . ?
Si1 O1 C1 C2 91.6(5) . . . . ?
Si1 O1 C1 C6 -93.0(5) . . . . ?
C6 C1 C2 C3 4.2(8) . . . . ?
O1 C1 C2 C3 179.6(4) . . . . ?
C6 C1 C2 C7 -173.4(5) . . . . ?
O1 C1 C2 C7 1.9(7) . . . . ?
C1 C2 C3 C4 -2.1(9) . . . . ?
C7 C2 C3 C4 175.6(6) . . . . ?
C2 C3 C4 C5 -0.1(10) . . . . ?
C3 C4 C5 C6 0.1(11) . . . . ?
C4 C5 C6 C1 1.9(9) . . . . ?
C4 C5 C6 C10 -174.6(6) . . . . ?
C2 C1 C6 C5 -4.2(8) . . . . ?
O1 C1 C6 C5 -179.5(5) . . . . ?
C2 C1 C6 C10 172.4(5) . . . . ?
O1 C1 C6 C10 -2.9(7) . . . . ?
C3 C2 C7 C8 -93.4(7) . . . . ?
C1 C2 C7 C8 84.2(7) . . . . ?
C3 C2 C7 C9 29.4(9) . . . . ?
C1 C2 C7 C9 -153.0(7) . . . . ?
C5 C6 C10 C11 82.2(7) . . . . ?
C1 C6 C10 C11 -94.3(7) . . . . ?
C5 C6 C10 C12 -40.9(8) . . . . ?
C1 C6 C10 C12 142.7(6) . . . . ?
Si1 O2 C13 C18 97.3(5) . . . . ?
Si1 O2 C13 C14 -85.7(5) . . . . ?
C18 C13 C14 C15 -3.8(7) . . . . ?
O2 C13 C14 C15 179.3(4) . . . . ?
C18 C13 C14 C19 172.0(5) . . . . ?
O2 C13 C14 C19 -4.9(7) . . . . ?
C13 C14 C15 C16 0.1(8) . . . . ?
C19 C14 C15 C16 -175.7(6) . . . . ?
C14 C15 C16 C17 2.0(9) . . . . ?
C15 C16 C17 C18 -0.5(9) . . . . ?
O2 C13 C18 C17 -177.9(4) . . . . ?
C14 C13 C18 C17 5.2(7) . . . . ?
O2 C13 C18 C22 3.9(7) . . . . ?
C14 C13 C18 C22 -172.9(5) . . . . ?
C16 C17 C18 C13 -3.0(8) . . . . ?
C16 C17 C18 C22 175.2(5) . . . . ?
C15 C14 C19 C20 -38.6(9) . . . . ?
C13 C14 C19 C20 145.9(7) . . . . ?
C15 C14 C19 C21 84.5(7) . . . . ?
C13 C14 C19 C21 -91.1(6) . . . . ?
C13 C18 C22 C24 -115.5(6) . . . . ?
C17 C18 C22 C24 66.4(7) . . . . ?
C13 C18 C22 C23 119.3(6) . . . . ?
C17 C18 C22 C23 -58.8(7) . . . . ?
Si1 O3 C25 C30 -111.5(5) . . . . ?
Si1 O3 C25 C26 71.2(6) . . . . ?
O3 C25 C26 C27 179.8(4) . . . . ?
C30 C25 C26 C27 2.7(7) . . . . ?
O3 C25 C26 C31 2.5(7) . . . . ?
C30 C25 C26 C31 -174.6(5) . . . . ?
C25 C26 C27 C28 -1.6(9) . . . . ?
C31 C26 C27 C28 175.9(6) . . . . ?
C26 C27 C28 C29 -0.6(11) . . . . ?
C27 C28 C29 C30 1.7(11) . . . . ?
C28 C29 C30 C25 -0.6(9) . . . . ?
C28 C29 C30 C34 -176.0(6) . . . . ?
O3 C25 C30 C29 -178.8(5) . . . . ?
C26 C25 C30 C29 -1.6(8) . . . . ?
O3 C25 C30 C34 -3.3(7) . . . . ?
C26 C25 C30 C34 173.8(5) . . . . ?
C27 C26 C31 C32 -71.2(7) . . . . ?
C25 C26 C31 C32 106.1(6) . . . . ?
C27 C26 C31 C33 56.8(7) . . . . ?
C25 C26 C31 C33 -125.9(6) . . . . ?
C29 C30 C34 C36 -32.2(9) . . . . ?
C25 C30 C34 C36 152.5(6) . . . . ?
C29 C30 C34 C35 93.0(7) . . . . ?
C25 C30 C34 C35 -82.3(7) . . . . ?
Zn1 O4 C37 C38 -4.7(7) . . . . ?
Zn1 O4 C37 C40 175.5(3) . . . . ?
O4 C37 C38 C39 -4.6(10) . . . . ?
C40 C37 C38 C39 175.2(6) . . . . ?
Zn1 O5 C39 C38 1.2(8) . . . . ?
Zn1 O5 C39 C41 179.3(4) . . . . ?
C37 C38 C39 O5 6.8(10) . . . . ?
C37 C38 C39 C41 -171.2(6) . . . . ?
Zn1 O6 C42 C43 178.7(5) . . . . ?
C49 C44 C45 C46 0 . . . . ?
C44 C45 C46 C50 -170.6 . . . . ?
C44 C45 C46 C47 0 . . . . ?
C50 C46 C47 C48 170.4 . . . . ?
C45 C46 C47 C48 0 . . . . ?
C46 C47 C48 C49 0 . . . . ?
C47 C48 C49 C44 0 . . . . ?
C45 C44 C49 C48 0 . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6E O4 0.82(2) 1.87(2) 2.683(6) 170(7) 2_656

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 996066'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_global

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2014-05-08
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_update_record             ?

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C41 H60 O6 S Si Zn, C2.5 H4 O1'
_chemical_formula_sum            'C43.50 H64 O7 S Si Zn'
_chemical_formula_weight         824.47
_chemical_compound_source        'synthesis as described'

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

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

_cell_length_a                   11.5878(11)
_cell_length_b                   12.8151(10)
_cell_length_c                   18.4508(17)
_cell_angle_alpha                72.260(8)
_cell_angle_beta                 82.188(8)
_cell_angle_gamma                63.586(9)
_cell_volume                     2337.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3805
_cell_measurement_theta_min      2.274
_cell_measurement_theta_max      28.2274

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2141
_exptl_crystal_size_mid          0.2106
_exptl_crystal_size_min          0.107
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             882
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 16 5 0.107
1 -16 -5 0.0589
-15 -1 -7 0.0759
-16 -10 -10 0.0296
12 17 11 0.0511
13 -3 5 0.1127
-3 1 25 0.1747
3 -1 -25 0.025
15 9 13 0.0941

_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_T_max  0.955

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

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 8.1883
_diffrn_orient_matrix_ub_11      -0.0357555
_diffrn_orient_matrix_ub_12      -0.0153745
_diffrn_orient_matrix_ub_13      0.0324973
_diffrn_orient_matrix_ub_21      0.0417636
_diffrn_orient_matrix_ub_22      0.0024932
_diffrn_orient_matrix_ub_23      0.0235337
_diffrn_orient_matrix_ub_31      -0.0406018
_diffrn_orient_matrix_ub_32      0.0623679
_diffrn_orient_matrix_ub_33      -0.0043806
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_av_unetI/netI     0.1268
_diffrn_reflns_number            13872
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             8221
_reflns_number_gt                3981
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1441P)²+0.1018P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8221
_refine_ls_number_parameters     490
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1652
_refine_ls_R_factor_gt           0.0927
_refine_ls_wR_factor_ref         0.3112
_refine_ls_wR_factor_gt          0.2366
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.083

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.97100(8) 0.89758(6) 0.42416(4) 0.0795(4) Uani 1 1 d . . .
Si1 Si 0.82010(16) 0.99023(14) 0.25775(9) 0.0621(5) Uani 1 1 d . . .
S1 S 0.82913(17) 1.06207(13) 0.34329(9) 0.0747(5) Uani 1 1 d . . .
O1 O 0.8529(4) 0.8449(3) 0.2939(2) 0.0660(10) Uani 1 1 d . . .
O2 O 0.9223(4) 1.0044(3) 0.1889(2) 0.0686(10) Uani 1 1 d . . .
O3 O 0.6762(4) 1.0553(4) 0.2218(2) 0.0706(11) Uani 1 1 d . . .
O4 O 1.0518(5) 0.7247(4) 0.4355(3) 0.0920(14) Uani 1 1 d . . .
O5 O 0.9258(5) 0.8840(4) 0.5325(3) 0.0886(13) Uani 1 1 d . . .
O6 O 1.1399(5) 0.9166(5) 0.4207(4) 0.1165(18) Uani 1 1 d D . .
C1 C 0.7864(5) 0.7751(5) 0.2952(3) 0.0611(14) Uani 1 1 d . . .
C2 C 0.6712(6) 0.7940(5) 0.3357(4) 0.0711(16) Uani 1 1 d . . .
C3 C 0.6124(7) 0.7205(6) 0.3346(4) 0.0864(19) Uani 1 1 d . . .
H3A H 0.5346 0.7324 0.3602 0.104 Uiso 1 1 calc R . .
C4 C 0.6643(8) 0.6301(6) 0.2969(4) 0.095(2) Uani 1 1 d . . .
H4A H 0.6214 0.5839 0.2962 0.114 Uiso 1 1 calc R . .
C5 C 0.7802(7) 0.6115(6) 0.2610(4) 0.086(2) Uani 1 1 d . . .
H5A H 0.8166 0.5499 0.2369 0.103 Uiso 1 1 calc R . .
C6 C 0.8474(6) 0.6817(5) 0.2587(3) 0.0705(16) Uani 1 1 d . . .
C7 C 0.6150(6) 0.8833(6) 0.3834(4) 0.0837(19) Uani 1 1 d . . .
H7A H 0.641 0.9492 0.3595 0.1 Uiso 1 1 calc R . .
C8 C 0.6723(9) 0.8236(7) 0.4639(5) 0.117(3) Uani 1 1 d . . .
H8A H 0.7643 0.7945 0.4608 0.176 Uiso 1 1 calc R . .
H8B H 0.6507 0.7569 0.4884 0.176 Uiso 1 1 calc R . .
H8C H 0.6377 0.882 0.4927 0.176 Uiso 1 1 calc R . .
C9 C 0.4651(8) 0.9411(8) 0.3863(5) 0.125(3) Uani 1 1 d . . .
H9A H 0.4316 0.9653 0.336 0.187 Uiso 1 1 calc R . .
H9B H 0.4345 1.0107 0.4054 0.187 Uiso 1 1 calc R . .
H9C H 0.4368 0.8829 0.4193 0.187 Uiso 1 1 calc R . .
C10 C 0.9787(6) 0.6554(5) 0.2239(4) 0.0773(17) Uani 1 1 d . . .
H10A H 0.9829 0.7333 0.2003 0.093 Uiso 1 1 calc R . .
C11 C 1.0821(7) 0.5824(6) 0.2876(4) 0.091(2) Uani 1 1 d . . .
H11A H 1.166 0.5674 0.2657 0.136 Uiso 1 1 calc R . .
H11B H 1.0782 0.5066 0.3132 0.136 Uiso 1 1 calc R . .
H11C H 1.0659 0.6281 0.3235 0.136 Uiso 1 1 calc R . .
C12 C 1.0103(8) 0.5892(7) 0.1615(4) 0.106(2) Uani 1 1 d . . .
H12A H 0.9466 0.636 0.122 0.16 Uiso 1 1 calc R . .
H12B H 1.0101 0.511 0.1832 0.16 Uiso 1 1 calc R . .
H12C H 1.0938 0.5794 0.1406 0.16 Uiso 1 1 calc R . .
C13 C 1.0190(6) 1.0448(6) 0.1808(3) 0.0687(16) Uani 1 1 d . . .
C14 C 1.1457(6) 0.9594(6) 0.1977(4) 0.0819(18) Uani 1 1 d . . .
C15 C 1.2411(8) 1.0010(8) 0.1871(5) 0.101(2) Uani 1 1 d . . .
H15A H 1.3261 0.9456 0.1992 0.122 Uiso 1 1 calc R . .
C16 C 1.2116(8) 1.1228(9) 0.1589(5) 0.110(3) Uani 1 1 d . . .
H16A H 1.2768 1.1484 0.1525 0.132 Uiso 1 1 calc R . .
C17 C 1.0878(8) 1.2061(7) 0.1403(4) 0.098(2) Uani 1 1 d . . .
H17A H 1.07 1.2876 0.1199 0.118 Uiso 1 1 calc R . .
C18 C 1.1825(6) 0.8228(6) 0.2215(4) 0.0807(18) Uani 1 1 d . . .
H18A H 1.108 0.8112 0.2479 0.097 Uiso 1 1 calc R . .
C19 C 0.9857(7) 1.1699(6) 0.1516(4) 0.0788(18) Uani 1 1 d . . .
C20 C 1.2033(9) 0.7826(7) 0.1485(5) 0.111(3) Uani 1 1 d . . .
H20A H 1.129 0.8329 0.1164 0.166 Uiso 1 1 calc R . .
H20B H 1.2162 0.6997 0.1615 0.166 Uiso 1 1 calc R . .
H20C H 1.2778 0.7899 0.1221 0.166 Uiso 1 1 calc R . .
C21 C 1.2969(8) 0.7457(8) 0.2752(5) 0.126(3) Uani 1 1 d . . .
H21A H 1.28 0.7734 0.3201 0.19 Uiso 1 1 calc R . .
H21B H 1.3726 0.7526 0.2503 0.19 Uiso 1 1 calc R . .
H21C H 1.3104 0.6626 0.2892 0.19 Uiso 1 1 calc R . .
C22 C 0.8479(8) 1.2615(6) 0.1287(4) 0.087(2) Uani 1 1 d . . .
H22A H 0.7908 1.2254 0.1575 0.105 Uiso 1 1 calc R . .
C23 C 0.8249(10) 1.2863(10) 0.0450(5) 0.146(4) Uani 1 1 d . . .
H23A H 0.8479 1.2112 0.0335 0.219 Uiso 1 1 calc R . .
H23B H 0.8768 1.325 0.015 0.219 Uiso 1 1 calc R . .
H23C H 0.7356 1.3383 0.0333 0.219 Uiso 1 1 calc R . .
C24 C 0.8101(10) 1.3803(8) 0.1485(8) 0.166(5) Uani 1 1 d . . .
H24A H 0.8261 1.3631 0.2015 0.249 Uiso 1 1 calc R . .
H24B H 0.7202 1.4313 0.138 0.249 Uiso 1 1 calc R . .
H24C H 0.8602 1.4209 0.1184 0.249 Uiso 1 1 calc R . .
C25 C 0.6133(6) 1.1307(6) 0.1533(4) 0.0786(18) Uani 1 1 d . . .
C26 C 0.5273(7) 1.2519(7) 0.1504(5) 0.096(2) Uani 1 1 d . . .
C27 C 0.4604(9) 1.3240(9) 0.0805(7) 0.136(4) Uani 1 1 d . . .
H27A H 0.4 1.4033 0.0766 0.164 Uiso 1 1 calc R . .
C28 C 0.4829(10) 1.2791(10) 0.0183(6) 0.136(4) Uani 1 1 d . . .
H28A H 0.4405 1.3291 -0.0274 0.163 Uiso 1 1 calc R . .
C29 C 0.5673(9) 1.1612(9) 0.0236(5) 0.111(3) Uani 1 1 d . . .
H29A H 0.5795 1.1314 -0.0183 0.134 Uiso 1 1 calc R . .
C30 C 0.6361(7) 1.0841(7) 0.0910(4) 0.0827(19) Uani 1 1 d . . .
C31 C 0.5035(8) 1.2961(7) 0.2210(6) 0.113(3) Uani 1 1 d . . .
H31A H 0.5841 1.2557 0.2499 0.136 Uiso 1 1 calc R . .
C32 C 0.4027(12) 1.2638(10) 0.2706(6) 0.163(4) Uani 1 1 d . . .
H32A H 0.4299 1.1778 0.2834 0.245 Uiso 1 1 calc R . .
H32B H 0.3224 1.305 0.2436 0.245 Uiso 1 1 calc R . .
H32C H 0.3918 1.2881 0.3164 0.245 Uiso 1 1 calc R . .
C33 C 0.4582(11) 1.4354(8) 0.2011(8) 0.180(5) Uani 1 1 d . . .
H33A H 0.523 1.4566 0.1711 0.27 Uiso 1 1 calc R . .
H33B H 0.4445 1.4594 0.2472 0.27 Uiso 1 1 calc R . .
H33C H 0.3792 1.4762 0.1729 0.27 Uiso 1 1 calc R . .
C34 C 0.7243(7) 0.9523(6) 0.0944(4) 0.089(2) Uani 1 1 d . . .
H34A H 0.7659 0.9135 0.1445 0.107 Uiso 1 1 calc R . .
C35 C 0.8314(11) 0.9412(8) 0.0339(5) 0.152(4) Uani 1 1 d . . .
H35A H 0.8796 0.9824 0.0401 0.228 Uiso 1 1 calc R . .
H35B H 0.7935 0.977 -0.016 0.228 Uiso 1 1 calc R . .
H35C H 0.8879 0.8571 0.0396 0.228 Uiso 1 1 calc R . .
C36 C 0.6493(11) 0.8844(9) 0.0869(7) 0.163(5) Uani 1 1 d . . .
H36A H 0.5805 0.8951 0.1234 0.244 Uiso 1 1 calc R . .
H36B H 0.7059 0.7997 0.096 0.244 Uiso 1 1 calc R . .
H36C H 0.6143 0.9154 0.0365 0.244 Uiso 1 1 calc R . .
C37 C 1.1559(7) 0.5131(6) 0.5004(5) 0.106(3) Uani 1 1 d . . .
H37A H 1.1767 0.5076 0.4491 0.159 Uiso 1 1 calc R . .
H37B H 1.1072 0.4675 0.5241 0.159 Uiso 1 1 calc R . .
H37C H 1.234 0.4809 0.5284 0.159 Uiso 1 1 calc R . .
C38 C 1.0762(7) 0.6455(6) 0.4996(5) 0.0851(19) Uani 1 1 d . . .
C39 C 1.0348(8) 0.6695(7) 0.5702(5) 0.094(2) Uani 1 1 d . . .
H39A H 1.0579 0.6022 0.6125 0.112 Uiso 1 1 calc R . .
C40 C 0.9632(8) 0.7816(8) 0.5850(4) 0.092(2) Uani 1 1 d . . .
C41 C 0.9251(9) 0.7876(8) 0.6648(4) 0.118(3) Uani 1 1 d . . .
H41A H 0.9596 0.7073 0.6988 0.177 Uiso 1 1 calc R . .
H41B H 0.8328 0.8235 0.6688 0.177 Uiso 1 1 calc R . .
H41C H 0.9582 0.8359 0.6782 0.177 Uiso 1 1 calc R . .
O8 O 1.5459(10) 0.4917(9) 0.5984(6) 0.106(2) Uani 0.5 1 d P A -1
O9 O 1.6523(10) 0.3248(9) 0.5316(6) 0.106(2) Uani 0.5 1 d P A -1
C42 C 1.3636(16) 0.6805(12) 0.5381(10) 0.118(3) Uani 0.5 1 d PD A -1
H42A H 1.3654 0.7022 0.5832 0.177 Uiso 0.5 1 calc PR A -1
H42B H 1.2821 0.6797 0.5347 0.177 Uiso 0.5 1 calc PR A -1
H42C H 1.3753 0.7385 0.4942 0.177 Uiso 0.5 1 calc PR A -1
C43 C 1.4696(18) 0.5572(13) 0.5416(8) 0.118(3) Uani 0.5 1 d PD A -1
C44 C 1.4878(18) 0.5083(12) 0.4804(7) 0.118(3) Uani 0.5 1 d PD A -1
H44A H 1.4042 0.5155 0.4704 0.142 Uiso 0.5 1 calc PR A -1
H44B H 1.5074 0.5632 0.4368 0.142 Uiso 0.5 1 calc PR A -1
C45 C 1.5763(18) 0.3913(12) 0.4778(8) 0.118(3) Uani 0.5 1 d PD A -1
C46 C 1.5879(16) 0.3544(13) 0.4065(8) 0.118(3) Uani 0.5 1 d PD A -1
H46A H 1.6538 0.2732 0.413 0.177 Uiso 0.5 1 calc PR A -1
H46B H 1.6103 0.4086 0.3648 0.177 Uiso 0.5 1 calc PR A -1
H46C H 1.5072 0.3579 0.3961 0.177 Uiso 0.5 1 calc PR A -1
H6A H 1.115(9) 0.983(4) 0.429(5) 0.142 Uiso 1 1 d D . .
H6B H 1.197(7) 0.848(3) 0.437(5) 0.142 Uiso 1 1 d D . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 1.938(4) . ?
Zn1 O5 1.970(5) . ?
Zn1 O6 2.068(6) . ?
Zn1 S1 2.2449(18) . ?
Si1 O3 1.626(4) . ?
Si1 O2 1.641(4) . ?
Si1 O1 1.655(4) . ?
Si1 S1 2.089(2) . ?
O1 C1 1.412(6) . ?
O2 C13 1.403(6) . ?
O3 C25 1.393(7) . ?
O4 C38 1.270(8) . ?
O5 C40 1.297(8) . ?
O6 H6A 0.820(2) . ?
O6 H6B 0.820(2) . ?
C1 C2 1.397(8) . ?
C1 C6 1.412(7) . ?
C2 C3 1.392(8) . ?
C2 C7 1.517(8) . ?
C3 C4 1.395(9) . ?
C3 H3A 0.93 . ?
C4 C5 1.367(9) . ?
C4 H4A 0.93 . ?
C5 C6 1.417(8) . ?
C5 H5A 0.93 . ?
C6 C10 1.501(8) . ?
C7 C8 1.535(10) . ?
C7 C9 1.557(10) . ?
C7 H7A 0.98 . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 C12 1.542(9) . ?
C10 C11 1.553(9) . ?
C10 H10A 0.98 . ?
C11 H11A 0.96 . ?
C11 H11B 0.96 . ?
C11 H11C 0.96 . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C12 H12C 0.96 . ?
C13 C14 1.392(8) . ?
C13 C19 1.411(8) . ?
C14 C15 1.396(9) . ?
C14 C18 1.535(9) . ?
C15 C16 1.380(11) . ?
C15 H15A 0.93 . ?
C16 C17 1.365(10) . ?
C16 H16A 0.93 . ?
C17 C19 1.421(9) . ?
C17 H17A 0.93 . ?
C18 C21 1.521(9) . ?
C18 C20 1.536(10) . ?
C18 H18A 0.98 . ?
C19 C22 1.523(9) . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 C23 1.516(11) . ?
C22 C24 1.531(10) . ?
C22 H22A 0.98 . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
C25 C30 1.393(9) . ?
C25 C26 1.413(9) . ?
C26 C27 1.424(12) . ?
C26 C31 1.519(11) . ?
C27 C28 1.380(13) . ?
C27 H27A 0.93 . ?
C28 C29 1.367(12) . ?
C28 H28A 0.93 . ?
C29 C30 1.407(10) . ?
C29 H29A 0.93 . ?
C30 C34 1.522(9) . ?
C31 C32 1.511(12) . ?
C31 C33 1.554(11) . ?
C31 H31A 0.98 . ?
C32 H32A 0.96 . ?
C32 H32B 0.96 . ?
C32 H32C 0.96 . ?
C33 H33A 0.96 . ?
C33 H33B 0.96 . ?
C33 H33C 0.96 . ?
C34 C36 1.521(10) . ?
C34 C35 1.540(11) . ?
C34 H34A 0.98 . ?
C35 H35A 0.96 . ?
C35 H35B 0.96 . ?
C35 H35C 0.96 . ?
C36 H36A 0.96 . ?
C36 H36B 0.96 . ?
C36 H36C 0.96 . ?
C37 C38 1.526(9) . ?
C37 H37A 0.96 . ?
C37 H37B 0.96 . ?
C37 H37C 0.96 . ?
C38 C39 1.402(10) . ?
C39 C40 1.394(10) . ?
C39 H39A 0.93 . ?
C40 C41 1.494(10) . ?
C41 H41A 0.96 . ?
C41 H41B 0.96 . ?
C41 H41C 0.96 . ?
O8 C43 1.281(16) . ?
O9 C45 1.242(15) . ?
C42 C43 1.497(2) . ?
C42 H42A 0.96 . ?
C42 H42B 0.96 . ?
C42 H42C 0.96 . ?
C43 C44 1.401(2) . ?
C44 C45 1.401(2) . ?
C44 H44A 0.97 . ?
C44 H44B 0.97 . ?
C45 C46 1.498(2) . ?
C46 H46A 0.96 . ?
C46 H46B 0.96 . ?
C46 H46C 0.96 . ?

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
O4 Zn1 O5 95.5(2) . . ?
O4 Zn1 O6 96.4(2) . . ?
O5 Zn1 O6 100.1(2) . . ?
O4 Zn1 S1 135.78(15) . . ?
O5 Zn1 S1 114.42(15) . . ?
O6 Zn1 S1 108.7(2) . . ?
O3 Si1 O2 108.7(2) . . ?
O3 Si1 O1 106.1(2) . . ?
O2 Si1 O1 109.1(2) . . ?
O3 Si1 S1 111.60(16) . . ?
O2 Si1 S1 111.44(16) . . ?
O1 Si1 S1 109.75(16) . . ?
Si1 S1 Zn1 101.57(7) . . ?
C1 O1 Si1 133.6(3) . . ?
C13 O2 Si1 132.3(3) . . ?
C25 O3 Si1 139.0(4) . . ?
C38 O4 Zn1 123.3(5) . . ?
C40 O5 Zn1 123.5(5) . . ?
Zn1 O6 H6A 103(7) . . ?
Zn1 O6 H6B 106(7) . . ?
H6A O6 H6B 137(10) . . ?
C2 C1 O1 120.3(5) . . ?
C2 C1 C6 123.1(5) . . ?
O1 C1 C6 116.5(5) . . ?
C3 C2 C1 116.6(6) . . ?
C3 C2 C7 120.3(6) . . ?
C1 C2 C7 123.0(5) . . ?
C2 C3 C4 123.2(7) . . ?
C2 C3 H3A 118.4 . . ?
C4 C3 H3A 118.4 . . ?
C5 C4 C3 117.9(6) . . ?
C5 C4 H4A 121 . . ?
C3 C4 H4A 121 . . ?
C4 C5 C6 123.1(6) . . ?
C4 C5 H5A 118.5 . . ?
C6 C5 H5A 118.5 . . ?
C1 C6 C5 115.9(6) . . ?
C1 C6 C10 121.2(5) . . ?
C5 C6 C10 122.8(5) . . ?
C2 C7 C8 110.6(6) . . ?
C2 C7 C9 113.3(6) . . ?
C8 C7 C9 110.9(6) . . ?
C2 C7 H7A 107.3 . . ?
C8 C7 H7A 107.3 . . ?
C9 C7 H7A 107.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C12 114.7(6) . . ?
C6 C10 C11 109.3(5) . . ?
C12 C10 C11 110.3(5) . . ?
C6 C10 H10A 107.4 . . ?
C12 C10 H10A 107.4 . . ?
C11 C10 H10A 107.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 O2 118.8(5) . . ?
C14 C13 C19 122.2(6) . . ?
O2 C13 C19 118.9(6) . . ?
C13 C14 C15 118.0(7) . . ?
C13 C14 C18 121.7(6) . . ?
C15 C14 C18 120.2(6) . . ?
C16 C15 C14 121.2(7) . . ?
C16 C15 H15A 119.4 . . ?
C14 C15 H15A 119.4 . . ?
C17 C16 C15 120.7(7) . . ?
C17 C16 H16A 119.6 . . ?
C15 C16 H16A 119.6 . . ?
C16 C17 C19 120.9(7) . . ?
C16 C17 H17A 119.6 . . ?
C19 C17 H17A 119.6 . . ?
C21 C18 C14 115.0(6) . . ?
C21 C18 C20 112.0(6) . . ?
C14 C18 C20 107.7(6) . . ?
C21 C18 H18A 107.3 . . ?
C14 C18 H18A 107.3 . . ?
C20 C18 H18A 107.3 . . ?
C13 C19 C17 117.0(7) . . ?
C13 C19 C22 121.6(6) . . ?
C17 C19 C22 121.3(6) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C19 111.4(7) . . ?
C23 C22 C24 110.4(8) . . ?
C19 C22 C24 112.8(6) . . ?
C23 C22 H22A 107.3 . . ?
C19 C22 H22A 107.3 . . ?
C24 C22 H22A 107.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 O3 119.3(6) . . ?
C30 C25 C26 122.7(7) . . ?
O3 C25 C26 118.0(6) . . ?
C25 C26 C27 116.1(8) . . ?
C25 C26 C31 120.2(7) . . ?
C27 C26 C31 123.6(8) . . ?
C28 C27 C26 121.7(9) . . ?
C28 C27 H27A 119.2 . . ?
C26 C27 H27A 119.2 . . ?
C29 C28 C27 120.1(9) . . ?
C29 C28 H28A 119.9 . . ?
C27 C28 H28A 119.9 . . ?
C28 C29 C30 121.5(9) . . ?
C28 C29 H29A 119.3 . . ?
C30 C29 H29A 119.3 . . ?
C25 C30 C29 117.9(7) . . ?
C25 C30 C34 123.1(6) . . ?
C29 C30 C34 118.9(7) . . ?
C32 C31 C26 110.0(8) . . ?
C32 C31 C33 108.8(7) . . ?
C26 C31 C33 112.2(8) . . ?
C32 C31 H31A 108.6 . . ?
C26 C31 H31A 108.6 . . ?
C33 C31 H31A 108.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C36 111.7(7) . . ?
C30 C34 C35 111.8(6) . . ?
C36 C34 C35 110.3(8) . . ?
C30 C34 H34A 107.6 . . ?
C36 C34 H34A 107.6 . . ?
C35 C34 H34A 107.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O4 C38 C39 125.4(6) . . ?
O4 C38 C37 117.7(7) . . ?
C39 C38 C37 116.9(7) . . ?
C40 C39 C38 128.1(7) . . ?
C40 C39 H39A 115.9 . . ?
C38 C39 H39A 115.9 . . ?
O5 C40 C39 123.4(7) . . ?
O5 C40 C41 116.7(7) . . ?
C39 C40 C41 119.9(7) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O8 C43 C44 117.0(8) . . ?
O8 C43 C42 123.6(8) . . ?
C44 C43 C42 119.4(3) . . ?
C45 C44 C43 125.8(3) . . ?
C45 C44 H44A 105.9 . . ?
C43 C44 H44A 105.9 . . ?
C45 C44 H44B 105.9 . . ?
C43 C44 H44B 105.9 . . ?
H44A C44 H44B 106.2 . . ?
O9 C45 C44 119.2(8) . . ?
O9 C45 C46 121.1(8) . . ?
C44 C45 C46 119.3(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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
O3 Si1 S1 Zn1 145.15(18) . . . . ?
O2 Si1 S1 Zn1 -93.15(17) . . . . ?
O1 Si1 S1 Zn1 27.77(18) . . . . ?
O4 Zn1 S1 Si1 -10.8(3) . . . . ?
O5 Zn1 S1 Si1 -138.91(16) . . . . ?
O6 Zn1 S1 Si1 110.2(2) . . . . ?
O3 Si1 O1 C1 3.4(5) . . . . ?
O2 Si1 O1 C1 -113.5(5) . . . . ?
S1 Si1 O1 C1 124.1(5) . . . . ?
O3 Si1 O2 C13 129.8(5) . . . . ?
O1 Si1 O2 C13 -114.9(5) . . . . ?
S1 Si1 O2 C13 6.4(5) . . . . ?
O2 Si1 O3 C25 -10.4(6) . . . . ?
O1 Si1 O3 C25 -127.6(6) . . . . ?
S1 Si1 O3 C25 112.9(6) . . . . ?
O5 Zn1 O4 C38 -9.8(5) . . . . ?
O6 Zn1 O4 C38 91.1(6) . . . . ?
S1 Zn1 O4 C38 -143.7(4) . . . . ?
O4 Zn1 O5 C40 7.0(5) . . . . ?
O6 Zn1 O5 C40 -90.4(5) . . . . ?
S1 Zn1 O5 C40 153.6(5) . . . . ?
Si1 O1 C1 C2 -66.6(7) . . . . ?
Si1 O1 C1 C6 117.9(5) . . . . ?
O1 C1 C2 C3 -179.4(5) . . . . ?
C6 C1 C2 C3 -4.3(9) . . . . ?
O1 C1 C2 C7 -3.4(9) . . . . ?
C6 C1 C2 C7 171.8(6) . . . . ?
C1 C2 C3 C4 1.3(10) . . . . ?
C7 C2 C3 C4 -174.8(7) . . . . ?
C2 C3 C4 C5 1.6(11) . . . . ?
C3 C4 C5 C6 -1.8(11) . . . . ?
C2 C1 C6 C5 4.1(9) . . . . ?
O1 C1 C6 C5 179.4(5) . . . . ?
C2 C1 C6 C10 -172.6(6) . . . . ?
O1 C1 C6 C10 2.7(8) . . . . ?
C4 C5 C6 C1 -0.9(10) . . . . ?
C4 C5 C6 C10 175.7(7) . . . . ?
C3 C2 C7 C8 89.7(8) . . . . ?
C1 C2 C7 C8 -86.2(8) . . . . ?
C3 C2 C7 C9 -35.5(9) . . . . ?
C1 C2 C7 C9 148.6(6) . . . . ?
C1 C6 C10 C12 -157.5(6) . . . . ?
C5 C6 C10 C12 26.0(9) . . . . ?
C1 C6 C10 C11 78.0(7) . . . . ?
C5 C6 C10 C11 -98.4(7) . . . . ?
Si1 O2 C13 C14 97.1(6) . . . . ?
Si1 O2 C13 C19 -86.5(7) . . . . ?
O2 C13 C14 C15 178.0(6) . . . . ?
C19 C13 C14 C15 1.8(10) . . . . ?
O2 C13 C14 C18 2.8(9) . . . . ?
C19 C13 C14 C18 -173.5(6) . . . . ?
C13 C14 C15 C16 -1.5(11) . . . . ?
C18 C14 C15 C16 173.8(7) . . . . ?
C14 C15 C16 C17 -0.3(13) . . . . ?
C15 C16 C17 C19 1.9(13) . . . . ?
C13 C14 C18 C21 -149.5(7) . . . . ?
C15 C14 C18 C21 35.3(10) . . . . ?
C13 C14 C18 C20 84.8(8) . . . . ?
C15 C14 C18 C20 -90.3(8) . . . . ?
C14 C13 C19 C17 -0.3(9) . . . . ?
O2 C13 C19 C17 -176.5(5) . . . . ?
C14 C13 C19 C22 176.2(6) . . . . ?
O2 C13 C19 C22 -0.1(9) . . . . ?
C16 C17 C19 C13 -1.6(10) . . . . ?
C16 C17 C19 C22 -178.0(7) . . . . ?
C13 C19 C22 C23 -92.9(9) . . . . ?
C17 C19 C22 C23 83.4(8) . . . . ?
C13 C19 C22 C24 142.3(8) . . . . ?
C17 C19 C22 C24 -41.4(10) . . . . ?
Si1 O3 C25 C30 71.8(8) . . . . ?
Si1 O3 C25 C26 -108.9(7) . . . . ?
C30 C25 C26 C27 2.2(11) . . . . ?
O3 C25 C26 C27 -177.0(7) . . . . ?
C30 C25 C26 C31 178.1(7) . . . . ?
O3 C25 C26 C31 -1.1(10) . . . . ?
C25 C26 C27 C28 -2.7(14) . . . . ?
C31 C26 C27 C28 -178.5(10) . . . . ?
C26 C27 C28 C29 2.7(17) . . . . ?
C27 C28 C29 C30 -2.0(16) . . . . ?
O3 C25 C30 C29 177.6(6) . . . . ?
C26 C25 C30 C29 -1.6(10) . . . . ?
O3 C25 C30 C34 1.8(10) . . . . ?
C26 C25 C30 C34 -177.4(7) . . . . ?
C28 C29 C30 C25 1.5(12) . . . . ?
C28 C29 C30 C34 177.4(8) . . . . ?
C25 C26 C31 C32 -83.6(9) . . . . ?
C27 C26 C31 C32 92.0(10) . . . . ?
C25 C26 C31 C33 155.1(8) . . . . ?
C27 C26 C31 C33 -29.3(12) . . . . ?
C25 C30 C34 C36 111.8(8) . . . . ?
C29 C30 C34 C36 -64.0(10) . . . . ?
C25 C30 C34 C35 -124.0(8) . . . . ?
C29 C30 C34 C35 60.2(9) . . . . ?
Zn1 O4 C38 C39 8.7(10) . . . . ?
Zn1 O4 C38 C37 -172.1(5) . . . . ?
O4 C38 C39 C40 -1.8(13) . . . . ?
C37 C38 C39 C40 178.9(7) . . . . ?
Zn1 O5 C40 C39 -3.0(10) . . . . ?
Zn1 O5 C40 C41 177.5(5) . . . . ?
C38 C39 C40 O5 -1.4(13) . . . . ?
C38 C39 C40 C41 178.1(7) . . . . ?
O8 C43 C44 C45 5(4) . . . . ?
C42 C43 C44 C45 -175(2) . . . . ?
C43 C44 C45 O9 -5(4) . . . . ?
C43 C44 C45 C46 -177.4(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6A O5 0.820(2) 1.89(2) 2.700(7) 168(10) 2_776
O6 H6B O9 0.820(2) 2.086(14) 2.904(12) 175(10) 2_866

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 996067'
