# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

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

data_buch133
_database_code_depnum_ccdc_archive 'CCDC 1456761'
_audit_update_record             
;
2016-03-01 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
complex 3 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C61 H72 F5 N5 O W, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C62.50 H75 Cl3 F5 N5 O W'
_chemical_formula_weight         1297.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_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                   11.2444(3)
_cell_length_b                   26.1267(5)
_cell_length_c                   20.6154(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.9910(10)
_cell_angle_gamma                90.00
_cell_volume                     6033.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12088
_cell_measurement_theta_min      1.56
_cell_measurement_theta_max      28.30

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2652
_exptl_absorpt_coefficient_mu    2.107
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7560
_exptl_absorpt_correction_T_max  0.8546
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  Triumph
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            61583
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         28.30
_reflns_number_total             14733
_reflns_number_gt                12088
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEXII Software Suite, 2008'
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 1991)'
_computing_publication_material  ?

_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)+(0.0240P)²+3.0036P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14733
_refine_ls_number_parameters     736
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0571
_refine_ls_wR_factor_gt          0.0545
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.196985(8) 0.405331(3) 0.713556(4) 0.01372(3) Uani 1 1 d . . .
O1 O 0.28771(14) 0.34538(6) 0.67367(7) 0.0192(3) Uani 1 1 d . . .
N1 N 0.08723(17) 0.43835(7) 0.75254(8) 0.0180(4) Uani 1 1 d . . .
F1 F 0.27513(16) 0.26686(5) 0.76529(7) 0.0386(4) Uani 1 1 d . . .
C1 C 0.3789(2) 0.31466(8) 0.69015(10) 0.0179(5) Uani 1 1 d . . .
N2 N 0.29301(17) 0.37921(7) 0.80121(8) 0.0172(4) Uani 1 1 d . . .
F2 F 0.4671(2) 0.20975(6) 0.80031(9) 0.0635(6) Uani 1 1 d . . .
C2 C 0.4844(2) 0.31856(9) 0.65983(11) 0.0217(5) Uani 1 1 d . . .
N3 N 0.08926(16) 0.38994(7) 0.62573(8) 0.0161(4) Uani 1 1 d . . .
C3 C 0.5814(2) 0.28684(11) 0.67489(15) 0.0367(7) Uani 1 1 d . . .
F3 F 0.67011(18) 0.21978(7) 0.73901(12) 0.0748(7) Uani 1 1 d . . .
F4 F 0.68001(14) 0.29187(7) 0.64342(10) 0.0573(5) Uani 1 1 d . . .
C4 C 0.5752(3) 0.25053(11) 0.72281(16) 0.0440(8) Uani 1 1 d . . .
F5 F 0.49286(13) 0.35537(5) 0.61440(7) 0.0304(3) Uani 1 1 d . . .
C5 C 0.4735(3) 0.24547(10) 0.75305(13) 0.0378(7) Uani 1 1 d . . .
C6 C 0.3767(2) 0.27590(9) 0.73627(11) 0.0264(5) Uani 1 1 d . . .
C7 C -0.0044(2) 0.46129(9) 0.78437(11) 0.0248(5) Uani 1 1 d . . .
C8 C 0.0210(3) 0.48025(10) 0.84841(12) 0.0359(7) Uani 1 1 d . . .
C9 C -0.0735(4) 0.50402(12) 0.87711(14) 0.0548(10) Uani 1 1 d . . .
H9 H -0.0589 0.5177 0.9197 0.066 Uiso 1 1 calc R . .
C10 C -0.1857(3) 0.50823(13) 0.84623(16) 0.0570(10) Uani 1 1 d . . .
H10 H -0.2474 0.5241 0.8676 0.068 Uiso 1 1 calc R . .
C11 C -0.2088(3) 0.48929(11) 0.78397(15) 0.0432(8) Uani 1 1 d . . .
H11 H -0.2870 0.4920 0.7628 0.052 Uiso 1 1 calc R . .
C12 C -0.1190(2) 0.46609(10) 0.75143(12) 0.0282(6) Uani 1 1 d . . .
C13 C 0.1416(3) 0.47668(10) 0.88586(12) 0.0408(8) Uani 1 1 d . . .
H13 H 0.1959 0.4574 0.8587 0.049 Uiso 1 1 calc R . .
C14 C 0.1355(4) 0.44754(12) 0.95020(13) 0.0556(10) Uani 1 1 d . . .
H14A H 0.0845 0.4663 0.9782 0.083 Uiso 1 1 calc R . .
H14B H 0.2160 0.4443 0.9722 0.083 Uiso 1 1 calc R . .
H14C H 0.1021 0.4134 0.9412 0.083 Uiso 1 1 calc R . .
C15 C 0.1958(4) 0.52998(12) 0.89997(16) 0.0634(11) Uani 1 1 d . . .
H15A H 0.1991 0.5487 0.8590 0.095 Uiso 1 1 calc R . .
H15B H 0.2767 0.5263 0.9213 0.095 Uiso 1 1 calc R . .
H15C H 0.1462 0.5489 0.9286 0.095 Uiso 1 1 calc R . .
C16 C -0.1464(2) 0.44903(10) 0.68151(12) 0.0279(6) Uani 1 1 d . . .
H16 H -0.0755 0.4296 0.6685 0.034 Uiso 1 1 calc R . .
C17 C -0.1652(3) 0.49497(11) 0.63575(14) 0.0390(7) Uani 1 1 d . . .
H17A H -0.2373 0.5135 0.6456 0.059 Uiso 1 1 calc R . .
H17B H -0.1744 0.4830 0.5905 0.059 Uiso 1 1 calc R . .
H17C H -0.0961 0.5178 0.6418 0.059 Uiso 1 1 calc R . .
C18 C -0.2544(2) 0.41356(11) 0.67234(15) 0.0399(7) Uani 1 1 d . . .
H18A H -0.2422 0.3841 0.7016 0.060 Uiso 1 1 calc R . .
H18B H -0.2641 0.4016 0.6271 0.060 Uiso 1 1 calc R . .
H18C H -0.3262 0.4322 0.6824 0.060 Uiso 1 1 calc R . .
C19 C 0.2877(2) 0.46220(9) 0.69011(11) 0.0194(5) Uani 1 1 d . . .
H19 H 0.351(2) 0.4479(9) 0.6676(11) 0.019(6) Uiso 1 1 d . . .
C20 C 0.2992(2) 0.52054(9) 0.69596(12) 0.0250(5) Uani 1 1 d . . .
C21 C 0.3919(3) 0.53308(11) 0.75393(13) 0.0397(7) Uani 1 1 d . . .
H21A H 0.3664 0.5177 0.7938 0.060 Uiso 1 1 calc R . .
H21B H 0.3979 0.5703 0.7594 0.060 Uiso 1 1 calc R . .
H21C H 0.4699 0.5192 0.7452 0.060 Uiso 1 1 calc R . .
C22 C 0.1809(3) 0.54489(10) 0.70967(14) 0.0355(7) Uani 1 1 d . . .
H22A H 0.1199 0.5363 0.6745 0.053 Uiso 1 1 calc R . .
H22B H 0.1903 0.5821 0.7123 0.053 Uiso 1 1 calc R . .
H22C H 0.1563 0.5319 0.7510 0.053 Uiso 1 1 calc R . .
C23 C 0.3475(2) 0.54158(9) 0.63363(12) 0.0285(6) Uani 1 1 d . . .
C24 C 0.2839(3) 0.57641(11) 0.59296(14) 0.0378(7) Uani 1 1 d . . .
H24 H 0.2102 0.5896 0.6049 0.045 Uiso 1 1 calc R . .
C25 C 0.3277(3) 0.59209(12) 0.53473(16) 0.0519(9) Uani 1 1 d . . .
H25 H 0.2822 0.6151 0.5069 0.062 Uiso 1 1 calc R . .
C26 C 0.4350(3) 0.57478(14) 0.51737(16) 0.0575(10) Uani 1 1 d . . .
H26 H 0.4636 0.5854 0.4775 0.069 Uiso 1 1 calc R . .
C27 C 0.5021(3) 0.54153(12) 0.55841(15) 0.0463(8) Uani 1 1 d . . .
H27 H 0.5779 0.5300 0.5473 0.056 Uiso 1 1 calc R . .
C28 C 0.4579(2) 0.52530(10) 0.61562(13) 0.0334(6) Uani 1 1 d . . .
H28 H 0.5042 0.5024 0.6433 0.040 Uiso 1 1 calc R . .
C29 C 0.4138(2) 0.38310(9) 0.82251(11) 0.0192(5) Uani 1 1 d . . .
C30 C 0.4334(2) 0.36240(9) 0.88370(12) 0.0276(6) Uani 1 1 d . . .
H30 H 0.5079 0.3601 0.9090 0.033 Uiso 1 1 calc R . .
C31 C 0.3221(2) 0.34507(9) 0.90207(11) 0.0248(5) Uani 1 1 d . . .
H31 H 0.3080 0.3293 0.9422 0.030 Uiso 1 1 calc R . .
C32 C 0.2381(2) 0.35512(8) 0.85131(11) 0.0192(5) Uani 1 1 d . . .
C33 C 0.5057(2) 0.40662(9) 0.78373(11) 0.0246(5) Uani 1 1 d . . .
H33A H 0.5166 0.4427 0.7960 0.037 Uiso 1 1 calc R . .
H33B H 0.4794 0.4043 0.7372 0.037 Uiso 1 1 calc R . .
H33C H 0.5816 0.3884 0.7924 0.037 Uiso 1 1 calc R . .
C34 C 0.1102(2) 0.33987(9) 0.84692(11) 0.0247(5) Uani 1 1 d . . .
H34A H 0.0967 0.3118 0.8155 0.037 Uiso 1 1 calc R . .
H34B H 0.0603 0.3692 0.8325 0.037 Uiso 1 1 calc R . .
H34C H 0.0892 0.3285 0.8898 0.037 Uiso 1 1 calc R . .
C35 C 0.0107(2) 0.34863(9) 0.62259(11) 0.0202(5) Uani 1 1 d . . .
C36 C -0.0546(2) 0.34830(9) 0.56344(12) 0.0250(5) Uani 1 1 d . . .
H36 H -0.1140 0.3241 0.5488 0.030 Uiso 1 1 calc R . .
C37 C -0.0169(2) 0.39092(9) 0.52805(12) 0.0255(5) Uani 1 1 d . . .
H37 H -0.0469 0.4007 0.4853 0.031 Uiso 1 1 calc R . .
C38 C 0.0710(2) 0.41549(9) 0.56684(10) 0.0188(5) Uani 1 1 d . . .
C39 C 0.0002(2) 0.31411(9) 0.67941(12) 0.0255(5) Uani 1 1 d . . .
H39A H -0.0589 0.2874 0.6676 0.038 Uiso 1 1 calc R . .
H39B H -0.0251 0.3340 0.7161 0.038 Uiso 1 1 calc R . .
H39C H 0.0778 0.2982 0.6919 0.038 Uiso 1 1 calc R . .
C40 C 0.1372(2) 0.46255(9) 0.55045(11) 0.0235(5) Uani 1 1 d . . .
H40A H 0.1223 0.4897 0.5815 0.035 Uiso 1 1 calc R . .
H40B H 0.1098 0.4737 0.5063 0.035 Uiso 1 1 calc R . .
H40C H 0.2229 0.4551 0.5528 0.035 Uiso 1 1 calc R . .
N4 N 0.30910(18) 0.20509(7) 0.97407(9) 0.0221(4) Uani 1 1 d . . .
N5 N 0.21800(18) 0.16854(7) 0.88749(9) 0.0216(4) Uani 1 1 d . . .
C41 C 0.2646(2) 0.21052(9) 0.91368(11) 0.0213(5) Uani 1 1 d . . .
H41 H 0.264(2) 0.2407(9) 0.8914(11) 0.016(6) Uiso 1 1 d . . .
C42 C 0.2922(3) 0.15164(9) 0.99625(12) 0.0291(6) Uani 1 1 d . . .
H42A H 0.2423 0.1505 1.0335 0.035 Uiso 1 1 calc R . .
H42B H 0.3698 0.1349 1.0090 0.035 Uiso 1 1 calc R . .
C43 C 0.2286(2) 0.12625(9) 0.93561(11) 0.0251(5) Uani 1 1 d . . .
H43A H 0.2765 0.0977 0.9201 0.030 Uiso 1 1 calc R . .
H43B H 0.1491 0.1132 0.9446 0.030 Uiso 1 1 calc R . .
C44 C 0.3696(2) 0.24450(8) 1.01356(11) 0.0215(5) Uani 1 1 d . . .
C45 C 0.4882(2) 0.25576(9) 1.00450(12) 0.0262(5) Uani 1 1 d . . .
C46 C 0.5417(2) 0.29555(9) 1.04137(12) 0.0302(6) Uani 1 1 d . . .
H46 H 0.6224 0.3041 1.0363 0.036 Uiso 1 1 calc R . .
C47 C 0.4803(3) 0.32308(10) 1.08532(12) 0.0318(6) Uani 1 1 d . . .
C48 C 0.3636(3) 0.30993(9) 1.09314(12) 0.0303(6) Uani 1 1 d . . .
H48 H 0.3216 0.3284 1.1237 0.036 Uiso 1 1 calc R . .
C49 C 0.3054(2) 0.27057(9) 1.05776(11) 0.0242(5) Uani 1 1 d . . .
C50 C 0.5568(3) 0.22804(11) 0.95595(14) 0.0412(7) Uani 1 1 d . . .
H50A H 0.5393 0.2434 0.9128 0.062 Uiso 1 1 calc R . .
H50B H 0.5333 0.1919 0.9544 0.062 Uiso 1 1 calc R . .
H50C H 0.6425 0.2307 0.9689 0.062 Uiso 1 1 calc R . .
C51 C 0.5404(3) 0.36656(11) 1.12410(15) 0.0481(8) Uani 1 1 d . . .
H51A H 0.4871 0.3963 1.1225 0.072 Uiso 1 1 calc R . .
H51B H 0.6148 0.3757 1.1054 0.072 Uiso 1 1 calc R . .
H51C H 0.5583 0.3558 1.1694 0.072 Uiso 1 1 calc R . .
C52 C 0.1764(3) 0.25851(11) 1.06584(14) 0.0361(7) Uani 1 1 d . . .
H52A H 0.1295 0.2618 1.0237 0.054 Uiso 1 1 calc R . .
H52B H 0.1460 0.2824 1.0971 0.054 Uiso 1 1 calc R . .
H52C H 0.1700 0.2234 1.0820 0.054 Uiso 1 1 calc R . .
C53 C 0.1426(2) 0.16589(9) 0.82728(11) 0.0229(5) Uani 1 1 d . . .
C54 C 0.1851(2) 0.14160(9) 0.77370(12) 0.0277(6) Uani 1 1 d . . .
C55 C 0.1095(3) 0.14083(10) 0.71646(12) 0.0354(7) Uani 1 1 d . . .
H55 H 0.1358 0.1245 0.6791 0.043 Uiso 1 1 calc R . .
C56 C -0.0026(3) 0.16306(10) 0.71232(13) 0.0376(7) Uani 1 1 d . . .
C57 C -0.0423(3) 0.18526(10) 0.76742(14) 0.0353(7) Uani 1 1 d . . .
H57 H -0.1200 0.1999 0.7651 0.042 Uiso 1 1 calc R . .
C58 C 0.0283(2) 0.18671(9) 0.82601(12) 0.0278(6) Uani 1 1 d . . .
C59 C 0.3058(3) 0.11660(12) 0.77649(13) 0.0391(7) Uani 1 1 d . . .
H59A H 0.3559 0.1297 0.8141 0.059 Uiso 1 1 calc R . .
H59B H 0.3435 0.1243 0.7365 0.059 Uiso 1 1 calc R . .
H59C H 0.2967 0.0795 0.7806 0.059 Uiso 1 1 calc R . .
C60 C -0.0812(3) 0.16272(13) 0.64853(15) 0.0571(10) Uani 1 1 d . . .
H60A H -0.1613 0.1507 0.6563 0.086 Uiso 1 1 calc R . .
H60B H -0.0466 0.1398 0.6176 0.086 Uiso 1 1 calc R . .
H60C H -0.0864 0.1975 0.6306 0.086 Uiso 1 1 calc R . .
C61 C -0.0195(2) 0.20881(10) 0.88636(13) 0.0340(6) Uani 1 1 d . . .
H61A H -0.1062 0.2132 0.8788 0.051 Uiso 1 1 calc R . .
H61B H 0.0179 0.2421 0.8963 0.051 Uiso 1 1 calc R . .
H61C H -0.0013 0.1855 0.9231 0.051 Uiso 1 1 calc R . .
C1X C 0.8010(3) 0.37232(12) 0.89019(14) 0.0433(7) Uani 1 1 d . . .
H1X1 H 0.7251 0.3914 0.8914 0.052 Uiso 1 1 calc R . .
H1X2 H 0.8612 0.3960 0.8746 0.052 Uiso 1 1 calc R . .
Cl1 Cl 0.84947(9) 0.35087(5) 0.96939(4) 0.0729(3) Uani 1 1 d . . .
Cl2 Cl 0.77985(7) 0.32056(3) 0.83618(4) 0.04748(19) Uani 1 1 d . . .
C2X C -0.5256(7) 0.4588(3) 0.9804(3) 0.057(2) Uani 0.50 1 d P . 1
H2X1 H -0.5983 0.4507 0.9534 0.069 Uiso 0.50 1 d P A 1
H2X2 H -0.4981 0.4265 1.0004 0.069 Uiso 0.50 1 d P B 1
Cl3 Cl -0.5571(2) 0.50233(10) 1.04174(12) 0.0750(7) Uani 0.50 1 d P . 1
Cl4 Cl -0.41818(18) 0.48312(8) 0.93299(10) 0.0556(5) Uani 0.50 1 d P . 1


_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
W1 N1 1.7566(18) . ?
W1 C19 1.889(2) . ?
W1 O1 2.0775(15) . ?
W1 N3 2.1274(18) . ?
W1 N2 2.1348(18) . ?
O1 C1 1.323(3) . ?
N1 C7 1.403(3) . ?
F1 C6 1.356(3) . ?
C1 C6 1.391(3) . ?
C1 C2 1.392(3) . ?
N2 C29 1.394(3) . ?
N2 C32 1.398(3) . ?
F2 C5 1.355(3) . ?
C2 F5 1.351(3) . ?
C2 C3 1.383(3) . ?
N3 C38 1.385(3) . ?
N3 C35 1.393(3) . ?
C3 F4 1.339(3) . ?
C3 C4 1.376(4) . ?
F3 C4 1.354(3) . ?
C4 C5 1.356(5) . ?
C5 C6 1.367(4) . ?
C7 C12 1.408(4) . ?
C7 C8 1.416(4) . ?
C8 C9 1.405(4) . ?
C8 C13 1.504(4) . ?
C9 C10 1.367(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(3) . ?
C11 H11 0.9500 . ?
C12 C16 1.515(4) . ?
C13 C14 1.536(4) . ?
C13 C15 1.538(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.526(4) . ?
C16 C17 1.530(3) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.534(3) . ?
C19 H19 0.96(2) . ?
C20 C22 1.524(4) . ?
C20 C23 1.540(3) . ?
C20 C21 1.551(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.392(4) . ?
C23 C28 1.393(4) . ?
C24 C25 1.398(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.365(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.372(3) . ?
C29 C33 1.493(3) . ?
C30 C31 1.412(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.373(3) . ?
C31 H31 0.9500 . ?
C32 C34 1.488(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.368(3) . ?
C35 C39 1.491(3) . ?
C36 C37 1.416(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.375(3) . ?
C37 H37 0.9500 . ?
C38 C40 1.491(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N4 C41 1.308(3) . ?
N4 C44 1.445(3) . ?
N4 C42 1.487(3) . ?
N5 C41 1.311(3) . ?
N5 C53 1.443(3) . ?
N5 C43 1.483(3) . ?
C41 H41 0.91(2) . ?
C42 C43 1.536(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C49 1.389(3) . ?
C44 C45 1.394(3) . ?
C45 C46 1.393(3) . ?
C45 C50 1.502(4) . ?
C46 C47 1.387(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.379(4) . ?
C47 C51 1.514(4) . ?
C48 C49 1.391(3) . ?
C48 H48 0.9500 . ?
C49 C52 1.507(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C58 1.393(4) . ?
C53 C54 1.394(3) . ?
C54 C55 1.393(4) . ?
C54 C59 1.503(4) . ?
C55 C56 1.385(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.384(4) . ?
C56 C60 1.519(4) . ?
C57 C58 1.387(4) . ?
C57 H57 0.9500 . ?
C58 C61 1.512(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C1X Cl2 1.755(3) . ?
C1X Cl1 1.767(3) . ?
C1X H1X1 0.9900 . ?
C1X H1X2 0.9900 . ?
C2X Cl3 1.475(7) 3_467 ?
C2X Cl4 1.738(6) . ?
C2X Cl3 1.759(7) . ?
C2X H2X1 0.9712 . ?
C2X H2X2 0.9789 . ?
Cl3 Cl4 0.7198(19) 3_467 ?
Cl3 C2X 1.475(7) 3_467 ?
Cl3 Cl3 2.239(4) 3_467 ?
Cl4 Cl3 0.7197(19) 3_467 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 W1 C19 98.47(10) . . ?
N1 W1 O1 160.06(8) . . ?
C19 W1 O1 101.37(9) . . ?
N1 W1 N3 96.41(8) . . ?
C19 W1 N3 102.18(8) . . ?
O1 W1 N3 77.49(6) . . ?
N1 W1 N2 95.36(8) . . ?
C19 W1 N2 102.91(8) . . ?
O1 W1 N2 82.21(6) . . ?
N3 W1 N2 150.30(7) . . ?
C1 O1 W1 138.77(14) . . ?
C7 N1 W1 175.84(17) . . ?
O1 C1 C6 123.9(2) . . ?
O1 C1 C2 120.8(2) . . ?
C6 C1 C2 115.2(2) . . ?
C29 N2 C32 106.29(18) . . ?
C29 N2 W1 130.58(14) . . ?
C32 N2 W1 123.09(15) . . ?
F5 C2 C3 118.7(2) . . ?
F5 C2 C1 118.5(2) . . ?
C3 C2 C1 122.8(2) . . ?
C38 N3 C35 106.71(18) . . ?
C38 N3 W1 133.24(15) . . ?
C35 N3 W1 119.87(14) . . ?
F4 C3 C4 120.7(3) . . ?
F4 C3 C2 120.2(3) . . ?
C4 C3 C2 119.1(3) . . ?
F3 C4 C5 120.5(3) . . ?
F3 C4 C3 119.9(3) . . ?
C5 C4 C3 119.6(2) . . ?
F2 C5 C4 119.8(3) . . ?
F2 C5 C6 119.4(3) . . ?
C4 C5 C6 120.7(3) . . ?
F1 C6 C5 118.0(2) . . ?
F1 C6 C1 119.6(2) . . ?
C5 C6 C1 122.4(3) . . ?
N1 C7 C12 119.4(2) . . ?
N1 C7 C8 119.3(2) . . ?
C12 C7 C8 121.4(2) . . ?
C9 C8 C7 116.7(3) . . ?
C9 C8 C13 119.5(3) . . ?
C7 C8 C13 123.8(2) . . ?
C10 C9 C8 122.7(3) . . ?
C10 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
C9 C10 C11 119.7(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 121.1(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C7 118.4(3) . . ?
C11 C12 C16 119.2(3) . . ?
C7 C12 C16 122.3(2) . . ?
C8 C13 C14 111.6(3) . . ?
C8 C13 C15 111.5(3) . . ?
C14 C13 C15 109.4(2) . . ?
C8 C13 H13 108.1 . . ?
C14 C13 H13 108.1 . . ?
C15 C13 H13 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C18 113.0(2) . . ?
C12 C16 C17 111.2(2) . . ?
C18 C16 C17 109.5(2) . . ?
C12 C16 H16 107.6 . . ?
C18 C16 H16 107.6 . . ?
C17 C16 H16 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 W1 143.67(19) . . ?
C20 C19 H19 111.5(14) . . ?
W1 C19 H19 104.8(14) . . ?
C22 C20 C19 111.1(2) . . ?
C22 C20 C23 112.5(2) . . ?
C19 C20 C23 108.8(2) . . ?
C22 C20 C21 107.9(2) . . ?
C19 C20 C21 108.5(2) . . ?
C23 C20 C21 107.8(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 117.5(2) . . ?
C24 C23 C20 122.4(3) . . ?
C28 C23 C20 120.0(2) . . ?
C23 C24 C25 120.5(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 120.9(3) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 119.6(3) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C28 C27 C26 119.6(3) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C23 121.8(3) . . ?
C27 C28 H28 119.1 . . ?
C23 C28 H28 119.1 . . ?
C30 C29 N2 109.5(2) . . ?
C30 C29 C33 126.2(2) . . ?
N2 C29 C33 124.20(19) . . ?
C29 C30 C31 107.3(2) . . ?
C29 C30 H30 126.3 . . ?
C31 C30 H30 126.3 . . ?
C32 C31 C30 107.5(2) . . ?
C32 C31 H31 126.2 . . ?
C30 C31 H31 126.2 . . ?
C31 C32 N2 109.3(2) . . ?
C31 C32 C34 126.3(2) . . ?
N2 C32 C34 124.2(2) . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 N3 109.6(2) . . ?
C36 C35 C39 128.6(2) . . ?
N3 C35 C39 121.7(2) . . ?
C35 C36 C37 107.0(2) . . ?
C35 C36 H36 126.5 . . ?
C37 C36 H36 126.5 . . ?
C38 C37 C36 107.4(2) . . ?
C38 C37 H37 126.3 . . ?
C36 C37 H37 126.3 . . ?
C37 C38 N3 109.2(2) . . ?
C37 C38 C40 126.9(2) . . ?
N3 C38 C40 123.9(2) . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 N4 C44 125.52(19) . . ?
C41 N4 C42 110.24(19) . . ?
C44 N4 C42 124.20(18) . . ?
C41 N5 C53 125.3(2) . . ?
C41 N5 C43 109.97(19) . . ?
C53 N5 C43 123.15(19) . . ?
N4 C41 N5 114.0(2) . . ?
N4 C41 H41 123.9(15) . . ?
N5 C41 H41 122.1(15) . . ?
N4 C42 C43 102.59(18) . . ?
N4 C42 H42A 111.2 . . ?
C43 C42 H42A 111.2 . . ?
N4 C42 H42B 111.2 . . ?
C43 C42 H42B 111.2 . . ?
H42A C42 H42B 109.2 . . ?
N5 C43 C42 103.15(18) . . ?
N5 C43 H43A 111.1 . . ?
C42 C43 H43A 111.1 . . ?
N5 C43 H43B 111.1 . . ?
C42 C43 H43B 111.1 . . ?
H43A C43 H43B 109.1 . . ?
C49 C44 C45 122.8(2) . . ?
C49 C44 N4 118.2(2) . . ?
C45 C44 N4 118.9(2) . . ?
C46 C45 C44 117.2(2) . . ?
C46 C45 C50 120.1(2) . . ?
C44 C45 C50 122.7(2) . . ?
C47 C46 C45 121.9(3) . . ?
C47 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
C48 C47 C46 118.7(2) . . ?
C48 C47 C51 120.7(3) . . ?
C46 C47 C51 120.6(3) . . ?
C47 C48 C49 122.1(2) . . ?
C47 C48 H48 118.9 . . ?
C49 C48 H48 118.9 . . ?
C44 C49 C48 117.3(2) . . ?
C44 C49 C52 122.0(2) . . ?
C48 C49 C52 120.6(2) . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C58 C53 C54 122.8(2) . . ?
C58 C53 N5 118.0(2) . . ?
C54 C53 N5 119.2(2) . . ?
C55 C54 C53 116.9(3) . . ?
C55 C54 C59 120.6(2) . . ?
C53 C54 C59 122.6(2) . . ?
C56 C55 C54 122.1(3) . . ?
C56 C55 H55 118.9 . . ?
C54 C55 H55 118.9 . . ?
C57 C56 C55 118.9(2) . . ?
C57 C56 C60 120.5(3) . . ?
C55 C56 C60 120.6(3) . . ?
C56 C57 C58 121.7(3) . . ?
C56 C57 H57 119.2 . . ?
C58 C57 H57 119.2 . . ?
C57 C58 C53 117.6(3) . . ?
C57 C58 C61 120.6(3) . . ?
C53 C58 C61 121.8(2) . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C60 H60A 109.5 . . ?
C56 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C56 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Cl2 C1X Cl1 110.84(17) . . ?
Cl2 C1X H1X1 109.5 . . ?
Cl1 C1X H1X1 109.5 . . ?
Cl2 C1X H1X2 109.5 . . ?
Cl1 C1X H1X2 109.5 . . ?
H1X1 C1X H1X2 108.1 . . ?
Cl3 C2X Cl4 24.16(13) 3_467 . ?
Cl3 C2X Cl3 87.1(3) 3_467 . ?
Cl4 C2X Cl3 111.2(4) . . ?
Cl3 C2X H2X1 119.7 3_467 . ?
Cl4 C2X H2X1 110.5 . . ?
Cl3 C2X H2X1 109.9 . . ?
Cl3 C2X H2X2 122.7 3_467 . ?
Cl4 C2X H2X2 110.0 . . ?
Cl3 C2X H2X2 109.3 . . ?
H2X1 C2X H2X2 105.8 . . ?
Cl4 Cl3 C2X 98.8(4) 3_467 3_467 ?
Cl4 Cl3 C2X 167.4(4) 3_467 . ?
C2X Cl3 C2X 92.9(3) 3_467 . ?
Cl4 Cl3 Cl3 150.3(4) 3_467 3_467 ?
C2X Cl3 Cl3 51.7(3) 3_467 3_467 ?
C2X Cl3 Cl3 41.1(2) . 3_467 ?
Cl3 Cl4 C2X 57.0(3) 3_467 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 W1 O1 C1 -98.5(3) . . . . ?
C19 W1 O1 C1 87.4(2) . . . . ?
N3 W1 O1 C1 -172.4(2) . . . . ?
N2 W1 O1 C1 -14.2(2) . . . . ?
C19 W1 N1 C7 178(100) . . . . ?
O1 W1 N1 C7 3(3) . . . . ?
N3 W1 N1 C7 74(2) . . . . ?
N2 W1 N1 C7 -78(2) . . . . ?
W1 O1 C1 C6 70.8(3) . . . . ?
W1 O1 C1 C2 -111.2(2) . . . . ?
N1 W1 N2 C29 -127.78(19) . . . . ?
C19 W1 N2 C29 -27.8(2) . . . . ?
O1 W1 N2 C29 72.15(19) . . . . ?
N3 W1 N2 C29 119.2(2) . . . . ?
N1 W1 N2 C32 49.59(17) . . . . ?
C19 W1 N2 C32 149.57(17) . . . . ?
O1 W1 N2 C32 -110.49(17) . . . . ?
N3 W1 N2 C32 -63.4(2) . . . . ?
O1 C1 C2 F5 1.8(3) . . . . ?
C6 C1 C2 F5 179.96(19) . . . . ?
O1 C1 C2 C3 -179.2(2) . . . . ?
C6 C1 C2 C3 -1.0(3) . . . . ?
N1 W1 N3 C38 92.5(2) . . . . ?
C19 W1 N3 C38 -7.7(2) . . . . ?
O1 W1 N3 C38 -106.8(2) . . . . ?
N2 W1 N3 C38 -154.80(18) . . . . ?
N1 W1 N3 C35 -81.85(17) . . . . ?
C19 W1 N3 C35 178.02(17) . . . . ?
O1 W1 N3 C35 78.89(16) . . . . ?
N2 W1 N3 C35 30.9(2) . . . . ?
F5 C2 C3 F4 -1.9(4) . . . . ?
C1 C2 C3 F4 179.0(2) . . . . ?
F5 C2 C3 C4 177.6(2) . . . . ?
C1 C2 C3 C4 -1.5(4) . . . . ?
F4 C3 C4 F3 0.7(4) . . . . ?
C2 C3 C4 F3 -178.8(2) . . . . ?
F4 C3 C4 C5 -178.6(2) . . . . ?
C2 C3 C4 C5 1.9(4) . . . . ?
F3 C4 C5 F2 0.7(4) . . . . ?
C3 C4 C5 F2 -180.0(2) . . . . ?
F3 C4 C5 C6 -179.0(2) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
F2 C5 C6 F1 -3.9(4) . . . . ?
C4 C5 C6 F1 175.9(2) . . . . ?
F2 C5 C6 C1 177.3(2) . . . . ?
C4 C5 C6 C1 -2.9(4) . . . . ?
O1 C1 C6 F1 2.5(3) . . . . ?
C2 C1 C6 F1 -175.6(2) . . . . ?
O1 C1 C6 C5 -178.7(2) . . . . ?
C2 C1 C6 C5 3.2(3) . . . . ?
W1 N1 C7 C12 -75(2) . . . . ?
W1 N1 C7 C8 107(2) . . . . ?
N1 C7 C8 C9 178.4(2) . . . . ?
C12 C7 C8 C9 -0.1(4) . . . . ?
N1 C7 C8 C13 -1.0(4) . . . . ?
C12 C7 C8 C13 -179.4(2) . . . . ?
C7 C8 C9 C10 1.2(5) . . . . ?
C13 C8 C9 C10 -179.4(3) . . . . ?
C8 C9 C10 C11 -0.9(5) . . . . ?
C9 C10 C11 C12 -0.5(5) . . . . ?
C10 C11 C12 C7 1.6(4) . . . . ?
C10 C11 C12 C16 -176.0(3) . . . . ?
N1 C7 C12 C11 -179.7(2) . . . . ?
C8 C7 C12 C11 -1.3(4) . . . . ?
N1 C7 C12 C16 -2.2(4) . . . . ?
C8 C7 C12 C16 176.2(2) . . . . ?
C9 C8 C13 C14 58.9(3) . . . . ?
C7 C8 C13 C14 -121.7(3) . . . . ?
C9 C8 C13 C15 -63.7(4) . . . . ?
C7 C8 C13 C15 115.6(3) . . . . ?
C11 C12 C16 C18 -54.4(3) . . . . ?
C7 C12 C16 C18 128.2(3) . . . . ?
C11 C12 C16 C17 69.3(3) . . . . ?
C7 C12 C16 C17 -108.2(3) . . . . ?
N1 W1 C19 C20 3.8(3) . . . . ?
O1 W1 C19 C20 -178.3(3) . . . . ?
N3 W1 C19 C20 102.3(3) . . . . ?
N2 W1 C19 C20 -93.8(3) . . . . ?
W1 C19 C20 C22 -22.9(4) . . . . ?
W1 C19 C20 C23 -147.3(2) . . . . ?
W1 C19 C20 C21 95.6(3) . . . . ?
C22 C20 C23 C24 -4.1(3) . . . . ?
C19 C20 C23 C24 119.5(3) . . . . ?
C21 C20 C23 C24 -123.0(3) . . . . ?
C22 C20 C23 C28 176.8(2) . . . . ?
C19 C20 C23 C28 -59.6(3) . . . . ?
C21 C20 C23 C28 57.9(3) . . . . ?
C28 C23 C24 C25 3.1(4) . . . . ?
C20 C23 C24 C25 -176.0(2) . . . . ?
C23 C24 C25 C26 -1.9(5) . . . . ?
C24 C25 C26 C27 -0.6(5) . . . . ?
C25 C26 C27 C28 1.7(5) . . . . ?
C26 C27 C28 C23 -0.3(5) . . . . ?
C24 C23 C28 C27 -2.1(4) . . . . ?
C20 C23 C28 C27 177.0(2) . . . . ?
C32 N2 C29 C30 -0.2(2) . . . . ?
W1 N2 C29 C30 177.46(16) . . . . ?
C32 N2 C29 C33 -180.0(2) . . . . ?
W1 N2 C29 C33 -2.3(3) . . . . ?
N2 C29 C30 C31 -0.3(3) . . . . ?
C33 C29 C30 C31 179.5(2) . . . . ?
C29 C30 C31 C32 0.7(3) . . . . ?
C30 C31 C32 N2 -0.9(3) . . . . ?
C30 C31 C32 C34 175.0(2) . . . . ?
C29 N2 C32 C31 0.7(2) . . . . ?
W1 N2 C32 C31 -177.23(15) . . . . ?
C29 N2 C32 C34 -175.3(2) . . . . ?
W1 N2 C32 C34 6.8(3) . . . . ?
C38 N3 C35 C36 0.2(2) . . . . ?
W1 N3 C35 C36 175.83(15) . . . . ?
C38 N3 C35 C39 -176.2(2) . . . . ?
W1 N3 C35 C39 -0.6(3) . . . . ?
N3 C35 C36 C37 -0.4(3) . . . . ?
C39 C35 C36 C37 175.7(2) . . . . ?
C35 C36 C37 C38 0.5(3) . . . . ?
C36 C37 C38 N3 -0.4(3) . . . . ?
C36 C37 C38 C40 -179.7(2) . . . . ?
C35 N3 C38 C37 0.2(2) . . . . ?
W1 N3 C38 C37 -174.68(16) . . . . ?
C35 N3 C38 C40 179.5(2) . . . . ?
W1 N3 C38 C40 4.6(3) . . . . ?
C44 N4 C41 N5 177.5(2) . . . . ?
C42 N4 C41 N5 -0.6(3) . . . . ?
C53 N5 C41 N4 166.8(2) . . . . ?
C43 N5 C41 N4 0.6(3) . . . . ?
C41 N4 C42 C43 0.4(3) . . . . ?
C44 N4 C42 C43 -177.8(2) . . . . ?
C41 N5 C43 C42 -0.3(3) . . . . ?
C53 N5 C43 C42 -166.9(2) . . . . ?
N4 C42 C43 N5 0.0(3) . . . . ?
C41 N4 C44 C49 99.5(3) . . . . ?
C42 N4 C44 C49 -82.5(3) . . . . ?
C41 N4 C44 C45 -78.7(3) . . . . ?
C42 N4 C44 C45 99.3(3) . . . . ?
C49 C44 C45 C46 -1.0(4) . . . . ?
N4 C44 C45 C46 177.1(2) . . . . ?
C49 C44 C45 C50 -179.1(2) . . . . ?
N4 C44 C45 C50 -0.9(4) . . . . ?
C44 C45 C46 C47 0.0(4) . . . . ?
C50 C45 C46 C47 178.1(2) . . . . ?
C45 C46 C47 C48 1.0(4) . . . . ?
C45 C46 C47 C51 -179.3(2) . . . . ?
C46 C47 C48 C49 -0.9(4) . . . . ?
C51 C47 C48 C49 179.3(2) . . . . ?
C45 C44 C49 C48 1.0(4) . . . . ?
N4 C44 C49 C48 -177.1(2) . . . . ?
C45 C44 C49 C52 178.7(2) . . . . ?
N4 C44 C49 C52 0.6(3) . . . . ?
C47 C48 C49 C44 0.0(4) . . . . ?
C47 C48 C49 C52 -177.8(2) . . . . ?
C41 N5 C53 C58 -69.2(3) . . . . ?
C43 N5 C53 C58 95.2(3) . . . . ?
C41 N5 C53 C54 112.5(3) . . . . ?
C43 N5 C53 C54 -83.0(3) . . . . ?
C58 C53 C54 C55 2.9(4) . . . . ?
N5 C53 C54 C55 -179.0(2) . . . . ?
C58 C53 C54 C59 -176.4(2) . . . . ?
N5 C53 C54 C59 1.7(3) . . . . ?
C53 C54 C55 C56 0.1(4) . . . . ?
C59 C54 C55 C56 179.4(2) . . . . ?
C54 C55 C56 C57 -2.1(4) . . . . ?
C54 C55 C56 C60 178.3(2) . . . . ?
C55 C56 C57 C58 1.4(4) . . . . ?
C60 C56 C57 C58 -179.1(3) . . . . ?
C56 C57 C58 C53 1.4(4) . . . . ?
C56 C57 C58 C61 -176.9(2) . . . . ?
C54 C53 C58 C57 -3.6(4) . . . . ?
N5 C53 C58 C57 178.2(2) . . . . ?
C54 C53 C58 C61 174.6(2) . . . . ?
N5 C53 C58 C61 -3.5(3) . . . . ?
Cl3 C2X Cl3 Cl4 159(2) 3_467 . . 3_467 ?
Cl4 C2X Cl3 Cl4 161(2) . . . 3_467 ?
Cl3 C2X Cl3 C2X 0.001(2) 3_467 . . 3_467 ?
Cl4 C2X Cl3 C2X 2.0(2) . . . 3_467 ?
Cl4 C2X Cl3 Cl3 2.0(2) . . . 3_467 ?
Cl3 C2X Cl4 Cl3 -4.9(5) . . . 3_467 ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.080
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_buch158
_database_code_depnum_ccdc_archive 'CCDC 1456762'
_audit_update_record             
;
2016-03-01 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
complex 6 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H57 F6 N5 O6 S2 W, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C40.50 H58 Cl F6 N5 O6 S2 W'
_chemical_formula_weight         1108.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7112(7)
_cell_length_b                   20.3641(13)
_cell_length_c                   21.9201(14)
_cell_angle_alpha                103.305(3)
_cell_angle_beta                 97.459(2)
_cell_angle_gamma                100.855(3)
_cell_volume                     4913.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23584
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      30.66

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2244
_exptl_absorpt_coefficient_mu    2.560
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5205
_exptl_absorpt_correction_T_max  0.6740
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  Triumph
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            107760
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         30.66
_reflns_number_total             29954
_reflns_number_gt                23584
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEXII Software Suite, 2008'
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 1991)'
_computing_publication_material  ?

_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)+(0.0270P)²+2.1744P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         29954
_refine_ls_number_parameters     1168
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0633
_refine_ls_wR_factor_gt          0.0598
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1A W 0.628320(7) 0.208901(5) 0.820010(4) 0.01249(2) Uani 1 1 d . . .
S1A S 0.89853(5) 0.32538(3) 0.83387(3) 0.01631(11) Uani 1 1 d . . .
F1A F 1.05911(13) 0.29947(9) 0.91499(8) 0.0318(4) Uani 1 1 d . . .
O1A O 0.82371(13) 0.25928(8) 0.83584(8) 0.0162(3) Uani 1 1 d . . .
C1A C 0.6674(2) 0.15717(13) 0.72386(11) 0.0184(5) Uani 1 1 d . . .
H1A1 H 0.659(2) 0.1095(14) 0.7241(12) 0.017(7) Uiso 1 1 d . . .
H1A2 H 0.605(2) 0.1590(14) 0.6935(14) 0.025(7) Uiso 1 1 d . . .
N1A N 0.78900(18) 0.22114(11) 0.66082(10) 0.0206(4) Uani 1 1 d . . .
S2A S 0.67706(5) 0.05923(3) 0.86350(3) 0.01983(12) Uani 1 1 d . . .
F2A F 1.12887(13) 0.36532(9) 0.85839(9) 0.0337(4) Uani 1 1 d . . .
O2A O 0.89859(15) 0.33520(10) 0.77113(8) 0.0242(4) Uani 1 1 d . . .
N2A N 0.87304(18) 0.15414(11) 0.70476(10) 0.0202(4) Uani 1 1 d . . .
C2A C 0.7732(2) 0.17778(13) 0.69860(11) 0.0183(5) Uani 1 1 d . . .
F3A F 1.06469(14) 0.25607(9) 0.81668(8) 0.0357(4) Uani 1 1 d . . .
O3A O 0.89094(15) 0.38368(9) 0.88286(8) 0.0228(4) Uani 1 1 d . . .
N3A N 0.76063(19) 0.36359(10) 0.98586(9) 0.0202(4) Uani 1 1 d . . .
C3A C 0.8998(2) 0.22546(14) 0.64307(12) 0.0243(5) Uani 1 1 d . . .
O4A O 0.72498(14) 0.12155(8) 0.84417(8) 0.0172(3) Uani 1 1 d . . .
F4A F 0.78136(19) -0.03571(9) 0.89098(9) 0.0439(5) Uani 1 1 d . . .
N4A N 0.86612(17) 0.28943(11) 0.99369(9) 0.0183(4) Uani 1 1 d . . .
C4A C 0.9515(2) 0.18275(14) 0.67008(12) 0.0230(5) Uani 1 1 d . . .
N5A N 0.48527(16) 0.15858(10) 0.81047(9) 0.0151(4) Uani 1 1 d . . .
O5A O 0.66170(16) 0.07249(10) 0.92882(9) 0.0263(4) Uani 1 1 d . . .
F5A F 0.90242(15) 0.06033(10) 0.89562(10) 0.0436(5) Uani 1 1 d . . .
F6A F 0.8184(2) -0.00938(10) 0.80449(9) 0.0508(6) Uani 1 1 d . . .
O6A O 0.5846(2) 0.01010(11) 0.81714(11) 0.0446(6) Uani 1 1 d . . .
C5A C 0.7068(2) 0.26237(15) 0.64475(13) 0.0279(6) Uani 1 1 d . . .
H5A1 H 0.6312 0.2462 0.6572 0.042 Uiso 1 1 calc R . .
H5A2 H 0.6943 0.2576 0.5987 0.042 Uiso 1 1 calc R . .
H5A3 H 0.7394 0.3111 0.6675 0.042 Uiso 1 1 calc R . .
C6A C 0.8920(2) 0.10301(15) 0.73916(14) 0.0294(6) Uani 1 1 d . . .
H6A1 H 0.8822 0.1196 0.7834 0.044 Uiso 1 1 calc R . .
H6A2 H 0.9722 0.0957 0.7385 0.044 Uiso 1 1 calc R . .
H6A3 H 0.8344 0.0592 0.7188 0.044 Uiso 1 1 calc R . .
C7A C 0.9420(3) 0.27163(16) 0.60320(14) 0.0321(6) Uani 1 1 d . . .
H7A1 H 1.0210 0.2668 0.5957 0.048 Uiso 1 1 calc R . .
H7A2 H 0.9453 0.3198 0.6253 0.048 Uiso 1 1 calc R . .
H7A3 H 0.8874 0.2588 0.5623 0.048 Uiso 1 1 calc R . .
C8A C 1.0688(2) 0.16493(17) 0.66685(14) 0.0338(7) Uani 1 1 d . . .
H8A1 H 1.0572 0.1157 0.6452 0.051 Uiso 1 1 calc R . .
H8A2 H 1.1135 0.1742 0.7101 0.051 Uiso 1 1 calc R . .
H8A3 H 1.1129 0.1931 0.6431 0.051 Uiso 1 1 calc R . .
C9A C 0.6630(2) 0.24117(13) 0.92801(11) 0.0178(5) Uani 1 1 d . . .
H9A1 H 0.592(2) 0.2555(14) 0.9392(13) 0.023(7) Uiso 1 1 d . . .
H9A2 H 0.669(3) 0.2006(17) 0.9424(16) 0.042(9) Uiso 1 1 d . . .
C10A C 0.7615(2) 0.29622(12) 0.96686(10) 0.0157(4) Uani 1 1 d . . .
C11A C 0.8671(2) 0.40005(14) 1.02561(12) 0.0266(6) Uani 1 1 d . . .
C12A C 0.9326(2) 0.35357(15) 1.03086(12) 0.0252(6) Uani 1 1 d . . .
C13A C 0.6620(3) 0.39247(15) 0.96685(14) 0.0363(7) Uani 1 1 d . . .
H13A H 0.6183 0.3643 0.9249 0.054 Uiso 1 1 calc R . .
H13B H 0.6916 0.4400 0.9645 0.054 Uiso 1 1 calc R . .
H13C H 0.6095 0.3927 0.9982 0.054 Uiso 1 1 calc R . .
C14A C 0.8986(2) 0.22257(14) 0.98805(13) 0.0257(6) Uani 1 1 d . . .
H14A H 0.8518 0.1959 1.0119 0.039 Uiso 1 1 calc R . .
H14B H 0.9828 0.2302 1.0054 0.039 Uiso 1 1 calc R . .
H14C H 0.8828 0.1968 0.9430 0.039 Uiso 1 1 calc R . .
C15A C 0.8907(3) 0.47609(15) 1.05466(16) 0.0472(9) Uani 1 1 d . . .
H15A H 0.9665 0.4912 1.0844 0.071 Uiso 1 1 calc R . .
H15B H 0.8273 0.4866 1.0777 0.071 Uiso 1 1 calc R . .
H15C H 0.8939 0.5005 1.0210 0.071 Uiso 1 1 calc R . .
C16A C 1.0527(2) 0.36235(19) 1.06819(14) 0.0406(8) Uani 1 1 d . . .
H16A H 1.0818 0.4107 1.0931 0.061 Uiso 1 1 calc R . .
H16B H 1.1066 0.3501 1.0390 0.061 Uiso 1 1 calc R . .
H16C H 1.0487 0.3320 1.0970 0.061 Uiso 1 1 calc R . .
C17A C 0.3716(2) 0.11596(12) 0.80240(11) 0.0165(5) Uani 1 1 d . . .
C18A C 0.3196(2) 0.06992(12) 0.74182(12) 0.0190(5) Uani 1 1 d . . .
C19A C 0.2092(2) 0.02635(13) 0.73544(13) 0.0228(5) Uani 1 1 d . . .
H19A H 0.1743 -0.0055 0.6954 0.027 Uiso 1 1 calc R . .
C20A C 0.1495(2) 0.02835(14) 0.78573(13) 0.0238(5) Uani 1 1 d . . .
H20A H 0.0748 -0.0022 0.7805 0.029 Uiso 1 1 calc R . .
C21A C 0.1992(2) 0.07515(14) 0.84396(13) 0.0231(5) Uani 1 1 d . . .
H21A H 0.1568 0.0768 0.8782 0.028 Uiso 1 1 calc R . .
C22A C 0.3091(2) 0.11976(13) 0.85383(12) 0.0194(5) Uani 1 1 d . . .
C23A C 0.3805(2) 0.06765(13) 0.68456(11) 0.0208(5) Uani 1 1 d . . .
H23A H 0.4527 0.1063 0.6979 0.025 Uiso 1 1 calc R . .
C24A C 0.4221(3) 0.00075(16) 0.66545(14) 0.0353(7) Uani 1 1 d . . .
H24A H 0.4712 -0.0056 0.7025 0.053 Uiso 1 1 calc R . .
H24B H 0.4687 0.0030 0.6316 0.053 Uiso 1 1 calc R . .
H24C H 0.3534 -0.0384 0.6499 0.053 Uiso 1 1 calc R . .
C25A C 0.3046(3) 0.07990(17) 0.62778(14) 0.0330(7) Uani 1 1 d . . .
H25A H 0.2311 0.0440 0.6144 0.049 Uiso 1 1 calc R . .
H25B H 0.3481 0.0780 0.5923 0.049 Uiso 1 1 calc R . .
H25C H 0.2859 0.1255 0.6402 0.049 Uiso 1 1 calc R . .
C26A C 0.3600(2) 0.17132(14) 0.91798(12) 0.0233(5) Uani 1 1 d . . .
H26A H 0.4257 0.2068 0.9115 0.028 Uiso 1 1 calc R . .
C27A C 0.4127(3) 0.13677(16) 0.96620(13) 0.0318(6) Uani 1 1 d . . .
H27A H 0.3497 0.1033 0.9753 0.048 Uiso 1 1 calc R . .
H27B H 0.4514 0.1721 1.0057 0.048 Uiso 1 1 calc R . .
H27C H 0.4710 0.1128 0.9486 0.048 Uiso 1 1 calc R . .
C28A C 0.2688(3) 0.20957(18) 0.94468(15) 0.0397(8) Uani 1 1 d . . .
H28A H 0.2287 0.2266 0.9114 0.060 Uiso 1 1 calc R . .
H28B H 0.3089 0.2488 0.9810 0.060 Uiso 1 1 calc R . .
H28C H 0.2105 0.1778 0.9587 0.060 Uiso 1 1 calc R . .
C29A C 0.5898(2) 0.29085(13) 0.80204(11) 0.0186(5) Uani 1 1 d . . .
H29A H 0.6610 0.3236 0.8048 0.022 Uiso 1 1 calc R . .
C30A C 0.4848(2) 0.32207(13) 0.78479(13) 0.0236(6) Uani 1 1 d . . .
C31A C 0.3689(3) 0.27911(17) 0.7936(2) 0.0653(14) Uani 1 1 d . . .
H31A H 0.3566 0.2313 0.7679 0.098 Uiso 1 1 calc R . .
H31B H 0.3030 0.2989 0.7799 0.098 Uiso 1 1 calc R . .
H31C H 0.3728 0.2796 0.8386 0.098 Uiso 1 1 calc R . .
C32A C 0.4725(3) 0.3233(2) 0.71431(15) 0.0563(12) Uani 1 1 d . . .
H32A H 0.5474 0.3479 0.7068 0.084 Uiso 1 1 calc R . .
H32B H 0.4099 0.3470 0.7041 0.084 Uiso 1 1 calc R . .
H32C H 0.4521 0.2757 0.6872 0.084 Uiso 1 1 calc R . .
C33A C 0.5103(2) 0.39743(13) 0.82465(12) 0.0201(5) Uani 1 1 d . . .
C34A C 0.6091(3) 0.44494(15) 0.82003(17) 0.0372(8) Uani 1 1 d . . .
H34A H 0.6600 0.4311 0.7916 0.045 Uiso 1 1 calc R . .
C35A C 0.6330(3) 0.5134(2) 0.8578(2) 0.0639(12) Uani 1 1 d U . .
H35A H 0.6997 0.5465 0.8549 0.077 Uiso 1 1 calc R . .
C36A C 0.5569(5) 0.5324(2) 0.8999(2) 0.0789(15) Uani 1 1 d U . .
H36A H 0.5729 0.5786 0.9258 0.095 Uiso 1 1 calc R . .
C37A C 0.4632(4) 0.4868(2) 0.9041(2) 0.0687(13) Uani 1 1 d U . .
H37A H 0.4126 0.5004 0.9328 0.082 Uiso 1 1 calc R . .
C38A C 0.4394(3) 0.42044(19) 0.86716(15) 0.0442(9) Uani 1 1 d . . .
H38A H 0.3716 0.3886 0.8707 0.053 Uiso 1 1 calc R . .
C39A C 1.0453(2) 0.31047(14) 0.85720(12) 0.0208(5) Uani 1 1 d . . .
C40A C 0.8020(3) 0.01711(15) 0.86334(14) 0.0324(7) Uani 1 1 d . . .
W1B W -0.048024(7) 0.282129(4) 0.329830(4) 0.01164(2) Uani 1 1 d . . .
S1B S -0.16374(5) 0.30247(3) 0.18205(3) 0.01546(11) Uani 1 1 d . . .
O1B O -0.17398(14) 0.28535(8) 0.24337(7) 0.0163(3) Uani 1 1 d . . .
F1B F -0.37640(13) 0.22320(8) 0.13482(8) 0.0333(4) Uani 1 1 d . . .
N1B N -0.27185(17) 0.41833(10) 0.31989(10) 0.0166(4) Uani 1 1 d . . .
C1B C -0.0945(2) 0.38489(13) 0.37071(12) 0.0169(5) Uani 1 1 d . . .
H1B1 H -0.137(2) 0.3755(15) 0.4016(14) 0.025(8) Uiso 1 1 d . . .
H1B2 H -0.020(2) 0.4139(14) 0.3933(13) 0.018(7) Uiso 1 1 d . . .
S2B S -0.26773(5) 0.22648(4) 0.41374(3) 0.02361(13) Uani 1 1 d . . .
O2B O -0.12020(15) 0.25328(9) 0.13861(8) 0.0215(4) Uani 1 1 d . . .
F2B F -0.37561(14) 0.32718(9) 0.18479(8) 0.0337(4) Uani 1 1 d . . .
C2B C -0.1548(2) 0.42318(12) 0.33317(11) 0.0151(4) Uani 1 1 d . . .
N2B N -0.10296(17) 0.47303(10) 0.30845(9) 0.0167(4) Uani 1 1 d . . .
N3B N -0.26005(17) 0.11646(10) 0.18597(9) 0.0173(4) Uani 1 1 d . . .
O3B O -0.11517(16) 0.37415(9) 0.18838(8) 0.0221(4) Uani 1 1 d . . .
F3B F -0.32841(15) 0.30679(10) 0.09171(8) 0.0409(4) Uani 1 1 d . . .
C3B C -0.2950(2) 0.46654(13) 0.28652(12) 0.0193(5) Uani 1 1 d . . .
O4B O -0.24140(14) 0.24524(9) 0.35596(8) 0.0175(3) Uani 1 1 d . . .
F4B F -0.47659(13) 0.25332(8) 0.39110(8) 0.0319(4) Uani 1 1 d . . .
N4B N -0.08378(17) 0.12112(10) 0.16623(9) 0.0168(4) Uani 1 1 d . . .
C4B C -0.1891(2) 0.50041(13) 0.27882(12) 0.0193(5) Uani 1 1 d . . .
N5B N 0.02794(16) 0.27486(10) 0.40126(9) 0.0146(4) Uani 1 1 d . . .
F5B F -0.47005(14) 0.15063(9) 0.34307(10) 0.0428(5) Uani 1 1 d . . .
O5B O -0.24481(17) 0.28456(13) 0.46888(9) 0.0402(6) Uani 1 1 d . . .
O6B O -0.23022(17) 0.16608(12) 0.42293(12) 0.0440(6) Uani 1 1 d . . .
F6B F -0.46901(16) 0.17737(13) 0.44357(11) 0.0597(6) Uani 1 1 d . . .
C5B C -0.3615(2) 0.37093(14) 0.33907(14) 0.0251(6) Uani 1 1 d . . .
H5B1 H -0.3793 0.3252 0.3086 0.038 Uiso 1 1 calc R . .
H5B2 H -0.4336 0.3888 0.3398 0.038 Uiso 1 1 calc R . .
H5B3 H -0.3319 0.3670 0.3817 0.038 Uiso 1 1 calc R . .
C6B C 0.0226(2) 0.49206(14) 0.30838(13) 0.0235(5) Uani 1 1 d . . .
H6B1 H 0.0655 0.5110 0.3524 0.035 Uiso 1 1 calc R . .
H6B2 H 0.0377 0.5271 0.2846 0.035 Uiso 1 1 calc R . .
H6B3 H 0.0496 0.4510 0.2882 0.035 Uiso 1 1 calc R . .
C7B C -0.4166(2) 0.47415(15) 0.26642(15) 0.0297(6) Uani 1 1 d . . .
H7B1 H -0.4145 0.5071 0.2401 0.045 Uiso 1 1 calc R . .
H7B2 H -0.4498 0.4913 0.3042 0.045 Uiso 1 1 calc R . .
H7B3 H -0.4660 0.4291 0.2417 0.045 Uiso 1 1 calc R . .
C8B C -0.1589(3) 0.55496(15) 0.24490(14) 0.0310(6) Uani 1 1 d . . .
H8B1 H -0.2317 0.5652 0.2258 0.046 Uiso 1 1 calc R . .
H8B2 H -0.1153 0.5386 0.2114 0.046 Uiso 1 1 calc R . .
H8B3 H -0.1097 0.5971 0.2752 0.046 Uiso 1 1 calc R . .
C9B C -0.0965(2) 0.16759(12) 0.28048(11) 0.0159(4) Uani 1 1 d . . .
H9B1 H -0.025(2) 0.1529(14) 0.2893(13) 0.023(7) Uiso 1 1 d . . .
H9B2 H -0.148(3) 0.1504(16) 0.3046(15) 0.034(9) Uiso 1 1 d . . .
C10B C -0.1448(2) 0.13756(12) 0.21280(11) 0.0154(4) Uani 1 1 d . . .
C11B C -0.2721(2) 0.08551(12) 0.12098(11) 0.0192(5) Uani 1 1 d . . .
C12B C -0.1614(2) 0.08864(12) 0.10866(11) 0.0192(5) Uani 1 1 d . . .
C13B C -0.3565(2) 0.12122(14) 0.22140(12) 0.0236(5) Uani 1 1 d . . .
H13D H -0.3487 0.0964 0.2546 0.035 Uiso 1 1 calc R . .
H13E H -0.4322 0.1004 0.1923 0.035 Uiso 1 1 calc R . .
H13F H -0.3534 0.1700 0.2412 0.035 Uiso 1 1 calc R . .
C14B C 0.0440(2) 0.13938(14) 0.17441(13) 0.0253(6) Uani 1 1 d . . .
H14D H 0.0713 0.1899 0.1862 0.038 Uiso 1 1 calc R . .
H14E H 0.0686 0.1197 0.1344 0.038 Uiso 1 1 calc R . .
H14F H 0.0784 0.1209 0.2082 0.038 Uiso 1 1 calc R . .
C15B C -0.3891(2) 0.05684(14) 0.07820(12) 0.0273(6) Uani 1 1 d . . .
H15D H -0.3776 0.0386 0.0346 0.041 Uiso 1 1 calc R . .
H15E H -0.4327 0.0936 0.0792 0.041 Uiso 1 1 calc R . .
H15F H -0.4341 0.0195 0.0926 0.041 Uiso 1 1 calc R . .
C16B C -0.1191(3) 0.06236(14) 0.04838(12) 0.0275(6) Uani 1 1 d . . .
H16D H -0.1865 0.0455 0.0129 0.041 Uiso 1 1 calc R . .
H16E H -0.0806 0.0244 0.0524 0.041 Uiso 1 1 calc R . .
H16F H -0.0624 0.0999 0.0402 0.041 Uiso 1 1 calc R . .
C17B C 0.0958(2) 0.27040(12) 0.45724(11) 0.0163(5) Uani 1 1 d . . .
C18B C 0.1535(2) 0.33238(13) 0.50481(11) 0.0198(5) Uani 1 1 d . . .
C19B C 0.2319(2) 0.32772(14) 0.55609(12) 0.0253(6) Uani 1 1 d . . .
H19B H 0.2715 0.3686 0.5881 0.030 Uiso 1 1 calc R . .
C20B C 0.2534(2) 0.26428(15) 0.56133(13) 0.0292(6) Uani 1 1 d . . .
H20B H 0.3096 0.2623 0.5959 0.035 Uiso 1 1 calc R . .
C21B C 0.1933(2) 0.20420(14) 0.51656(12) 0.0253(6) Uani 1 1 d . . .
H21B H 0.2067 0.1610 0.5215 0.030 Uiso 1 1 calc R . .
C22B C 0.1130(2) 0.20556(13) 0.46388(11) 0.0187(5) Uani 1 1 d . . .
C23B C 0.0485(2) 0.13815(13) 0.41604(12) 0.0240(5) Uani 1 1 d . . .
H23B H -0.0187 0.1478 0.3890 0.029 Uiso 1 1 calc R . .
C24B C 0.1306(3) 0.11095(15) 0.37214(13) 0.0314(7) Uani 1 1 d . . .
H24D H 0.1573 0.1451 0.3491 0.047 Uiso 1 1 calc R . .
H24E H 0.0877 0.0674 0.3416 0.047 Uiso 1 1 calc R . .
H24F H 0.1991 0.1030 0.3977 0.047 Uiso 1 1 calc R . .
C25B C -0.0034(3) 0.08314(16) 0.44936(15) 0.0351(7) Uani 1 1 d . . .
H25D H 0.0612 0.0716 0.4750 0.053 Uiso 1 1 calc R . .
H25E H -0.0486 0.0413 0.4171 0.053 Uiso 1 1 calc R . .
H25F H -0.0555 0.1016 0.4770 0.053 Uiso 1 1 calc R . .
C26B C 0.1271(2) 0.40125(13) 0.50085(12) 0.0212(5) Uani 1 1 d . . .
H26B H 0.1050 0.3992 0.4547 0.025 Uiso 1 1 calc R . .
C27B C 0.2305(2) 0.46306(15) 0.52986(15) 0.0333(7) Uani 1 1 d . . .
H27D H 0.2504 0.4686 0.5759 0.050 Uiso 1 1 calc R . .
H27E H 0.2088 0.5050 0.5222 0.050 Uiso 1 1 calc R . .
H27F H 0.2991 0.4554 0.5102 0.050 Uiso 1 1 calc R . .
C28B C 0.0197(2) 0.41164(14) 0.53207(13) 0.0255(6) Uani 1 1 d . . .
H28D H -0.0478 0.3729 0.5112 0.038 Uiso 1 1 calc R . .
H28E H -0.0002 0.4551 0.5276 0.038 Uiso 1 1 calc R . .
H28F H 0.0384 0.4135 0.5774 0.038 Uiso 1 1 calc R . .
C29B C 0.0851(2) 0.31204(12) 0.29246(11) 0.0177(5) Uani 1 1 d . . .
H29B H 0.0572 0.3173 0.2516 0.021 Uiso 1 1 calc R . .
C30B C 0.2210(2) 0.33058(13) 0.30511(12) 0.0211(5) Uani 1 1 d . . .
C31B C 0.2644(2) 0.40830(15) 0.31286(17) 0.0385(8) Uani 1 1 d . . .
H31D H 0.2356 0.4344 0.3488 0.058 Uiso 1 1 calc R . .
H31E H 0.2345 0.4199 0.2738 0.058 Uiso 1 1 calc R . .
H31F H 0.3510 0.4203 0.3210 0.058 Uiso 1 1 calc R . .
C32B C 0.2737(2) 0.31619(17) 0.36711(13) 0.0319(7) Uani 1 1 d . . .
H32D H 0.2418 0.2678 0.3663 0.048 Uiso 1 1 calc R . .
H32E H 0.2531 0.3469 0.4034 0.048 Uiso 1 1 calc R . .
H32F H 0.3599 0.3246 0.3713 0.048 Uiso 1 1 calc R . .
C33B C 0.2642(2) 0.28967(14) 0.24806(12) 0.0219(5) Uani 1 1 d . . .
C34B C 0.2467(3) 0.30522(18) 0.18943(14) 0.0377(7) Uani 1 1 d . . .
H34B H 0.2106 0.3425 0.1858 0.045 Uiso 1 1 calc R . .
C35B C 0.2801(3) 0.2681(2) 0.13654(16) 0.0573(11) Uani 1 1 d . . .
H35B H 0.2666 0.2797 0.0971 0.069 Uiso 1 1 calc R . .
C36B C 0.3332(3) 0.2141(2) 0.14094(18) 0.0660(14) Uani 1 1 d . . .
H36B H 0.3566 0.1884 0.1046 0.079 Uiso 1 1 calc R . .
C37B C 0.3522(3) 0.1973(2) 0.19850(19) 0.0550(11) Uani 1 1 d . . .
H37B H 0.3888 0.1601 0.2017 0.066 Uiso 1 1 calc R . .
C38B C 0.3176(2) 0.23506(15) 0.25216(14) 0.0319(7) Uani 1 1 d . . .
H38B H 0.3308 0.2232 0.2916 0.038 Uiso 1 1 calc R . .
C39B C -0.3192(2) 0.28909(14) 0.14675(11) 0.0212(5) Uani 1 1 d . . .
C40B C -0.4299(2) 0.20023(15) 0.39658(13) 0.0257(6) Uani 1 1 d . . .
C1X C 0.6964(3) 0.07732(18) 0.51956(15) 0.0404(8) Uani 1 1 d . . .
H1X1 H 0.6783 0.0552 0.4731 0.048 Uiso 1 1 calc R . .
H1X2 H 0.7526 0.1224 0.5269 0.048 Uiso 1 1 calc R . .
Cl1X Cl 0.56539(7) 0.09146(4) 0.54605(4) 0.04255(18) Uani 1 1 d . . .
Cl2X Cl 0.76231(9) 0.02453(5) 0.55900(4) 0.0565(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1A N5A 1.750(2) . ?
W1A C29A 1.920(2) . ?
W1A C9A 2.266(2) . ?
W1A O1A 2.2704(16) . ?
W1A C1A 2.274(2) . ?
W1A O4A 2.4005(16) . ?
S1A O3A 1.4312(17) . ?
S1A O2A 1.4347(18) . ?
S1A O1A 1.4743(18) . ?
S1A C39A 1.830(2) . ?
F1A C39A 1.331(3) . ?
C1A C2A 1.452(3) . ?
C1A H1A1 0.96(3) . ?
C1A H1A2 0.93(3) . ?
N1A C2A 1.347(3) . ?
N1A C3A 1.395(3) . ?
N1A C5A 1.452(3) . ?
S2A O6A 1.430(2) . ?
S2A O5A 1.4363(19) . ?
S2A O4A 1.4648(18) . ?
S2A C40A 1.830(3) . ?
F2A C39A 1.332(3) . ?
N2A C2A 1.348(3) . ?
N2A C4A 1.395(3) . ?
N2A C6A 1.452(3) . ?
F3A C39A 1.327(3) . ?
N3A C10A 1.341(3) . ?
N3A C11A 1.392(3) . ?
N3A C13A 1.448(3) . ?
C3A C4A 1.347(4) . ?
C3A C7A 1.486(4) . ?
F4A C40A 1.350(3) . ?
N4A C10A 1.334(3) . ?
N4A C12A 1.392(3) . ?
N4A C14A 1.464(3) . ?
C4A C8A 1.492(3) . ?
N5A C17A 1.411(3) . ?
F5A C40A 1.329(4) . ?
F6A C40A 1.333(3) . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A C10A 1.460(3) . ?
C9A H9A1 0.97(3) . ?
C9A H9A2 0.96(3) . ?
C11A C12A 1.341(4) . ?
C11A C15A 1.490(4) . ?
C12A C16A 1.490(4) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A C22A 1.417(3) . ?
C17A C18A 1.420(3) . ?
C18A C19A 1.394(3) . ?
C18A C23A 1.518(3) . ?
C19A C20A 1.377(4) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.384(4) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.388(4) . ?
C21A H21A 0.9500 . ?
C22A C26A 1.517(3) . ?
C23A C24A 1.520(4) . ?
C23A C25A 1.530(4) . ?
C23A H23A 1.0000 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A C27A 1.526(4) . ?
C26A C28A 1.535(3) . ?
C26A H26A 1.0000 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A C30A 1.530(3) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.531(4) . ?
C30A C33A 1.533(3) . ?
C30A C32A 1.539(4) . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A C38A 1.387(4) . ?
C33A C34A 1.392(4) . ?
C34A C35A 1.404(5) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.405(7) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.324(7) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.362(5) . ?
C37A H37A 0.9500 . ?
C38A H38A 0.9500 . ?
W1B N5B 1.7491(19) . ?
W1B C29B 1.918(2) . ?
W1B C9B 2.261(2) . ?
W1B O1B 2.2671(15) . ?
W1B C1B 2.274(2) . ?
W1B O4B 2.4321(16) . ?
S1B O3B 1.4307(18) . ?
S1B O2B 1.4317(17) . ?
S1B O1B 1.4780(17) . ?
S1B C39B 1.827(2) . ?
F1B C39B 1.331(3) . ?
N1B C2B 1.344(3) . ?
N1B C3B 1.397(3) . ?
N1B C5B 1.460(3) . ?
C1B C2B 1.461(3) . ?
C1B H1B1 0.92(3) . ?
C1B H1B2 0.95(3) . ?
S2B O6B 1.429(2) . ?
S2B O5B 1.439(2) . ?
S2B O4B 1.4576(18) . ?
S2B C40B 1.837(3) . ?
F2B C39B 1.331(3) . ?
C2B N2B 1.341(3) . ?
N2B C4B 1.399(3) . ?
N2B C6B 1.449(3) . ?
N3B C10B 1.345(3) . ?
N3B C11B 1.396(3) . ?
N3B C13B 1.457(3) . ?
F3B C39B 1.333(3) . ?
C3B C4B 1.352(4) . ?
C3B C7B 1.483(3) . ?
F4B C40B 1.322(3) . ?
N4B C10B 1.337(3) . ?
N4B C12B 1.396(3) . ?
N4B C14B 1.449(3) . ?
C4B C8B 1.488(4) . ?
N5B C17B 1.404(3) . ?
F5B C40B 1.323(3) . ?
F6B C40B 1.323(3) . ?
C5B H5B1 0.9800 . ?
C5B H5B2 0.9800 . ?
C5B H5B3 0.9800 . ?
C6B H6B1 0.9800 . ?
C6B H6B2 0.9800 . ?
C6B H6B3 0.9800 . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9B C10B 1.459(3) . ?
C9B H9B1 0.95(3) . ?
C9B H9B2 0.92(3) . ?
C11B C12B 1.351(3) . ?
C11B C15B 1.487(3) . ?
C12B C16B 1.491(3) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B C22B 1.410(3) . ?
C17B C18B 1.424(3) . ?
C18B C19B 1.389(3) . ?
C18B C26B 1.511(3) . ?
C19B C20B 1.389(4) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.378(4) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.400(3) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.515(3) . ?
C23B C24B 1.533(4) . ?
C23B C25B 1.547(4) . ?
C23B H23B 1.0000 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B C27B 1.521(4) . ?
C26B C28B 1.534(3) . ?
C26B H26B 1.0000 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B C30B 1.536(3) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.531(4) . ?
C30B C32B 1.532(4) . ?
C30B C33B 1.535(3) . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B C38B 1.389(4) . ?
C33B C34B 1.392(4) . ?
C34B C35B 1.377(5) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.376(6) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.383(6) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.401(4) . ?
C37B H37B 0.9500 . ?
C38B H38B 0.9500 . ?
C1X Cl2X 1.751(3) . ?
C1X Cl1X 1.759(3) . ?
C1X H1X1 0.9900 . ?
C1X H1X2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5A W1A C29A 99.29(10) . . ?
N5A W1A C9A 96.47(9) . . ?
C29A W1A C9A 100.35(10) . . ?
N5A W1A O1A 170.81(7) . . ?
C29A W1A O1A 89.90(8) . . ?
C9A W1A O1A 81.84(8) . . ?
N5A W1A C1A 96.99(9) . . ?
C29A W1A C1A 99.95(10) . . ?
C9A W1A C1A 153.42(9) . . ?
O1A W1A C1A 81.22(7) . . ?
N5A W1A O4A 94.66(7) . . ?
C29A W1A O4A 166.02(8) . . ?
C9A W1A O4A 78.83(7) . . ?
O1A W1A O4A 76.14(6) . . ?
C1A W1A O4A 77.33(8) . . ?
O3A S1A O2A 116.81(11) . . ?
O3A S1A O1A 113.97(11) . . ?
O2A S1A O1A 114.59(10) . . ?
O3A S1A C39A 104.41(11) . . ?
O2A S1A C39A 104.12(11) . . ?
O1A S1A C39A 100.24(11) . . ?
S1A O1A W1A 138.26(9) . . ?
C2A C1A W1A 126.05(17) . . ?
C2A C1A H1A1 108.3(15) . . ?
W1A C1A H1A1 104.0(16) . . ?
C2A C1A H1A2 104.9(18) . . ?
W1A C1A H1A2 105.7(17) . . ?
H1A1 C1A H1A2 106(2) . . ?
C2A N1A C3A 110.7(2) . . ?
C2A N1A C5A 125.0(2) . . ?
C3A N1A C5A 124.1(2) . . ?
O6A S2A O5A 117.22(13) . . ?
O6A S2A O4A 114.50(12) . . ?
O5A S2A O4A 114.02(11) . . ?
O6A S2A C40A 103.93(15) . . ?
O5A S2A C40A 103.02(12) . . ?
O4A S2A C40A 101.34(12) . . ?
C2A N2A C4A 110.0(2) . . ?
C2A N2A C6A 124.5(2) . . ?
C4A N2A C6A 125.4(2) . . ?
N1A C2A N2A 105.8(2) . . ?
N1A C2A C1A 127.0(2) . . ?
N2A C2A C1A 127.1(2) . . ?
C10A N3A C11A 109.9(2) . . ?
C10A N3A C13A 123.9(2) . . ?
C11A N3A C13A 126.3(2) . . ?
C4A C3A N1A 106.1(2) . . ?
C4A C3A C7A 131.8(2) . . ?
N1A C3A C7A 122.0(2) . . ?
S2A O4A W1A 129.43(9) . . ?
C10A N4A C12A 109.9(2) . . ?
C10A N4A C14A 123.4(2) . . ?
C12A N4A C14A 126.5(2) . . ?
C3A C4A N2A 107.3(2) . . ?
C3A C4A C8A 130.6(3) . . ?
N2A C4A C8A 122.2(2) . . ?
C17A N5A W1A 178.03(16) . . ?
N1A C5A H5A1 109.5 . . ?
N1A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
N1A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
N2A C6A H6A1 109.5 . . ?
N2A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
N2A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C3A C7A H7A1 109.5 . . ?
C3A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C3A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C4A C8A H8A1 109.5 . . ?
C4A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C4A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C10A C9A W1A 124.08(17) . . ?
C10A C9A H9A1 105.3(17) . . ?
W1A C9A H9A1 104.8(16) . . ?
C10A C9A H9A2 106(2) . . ?
W1A C9A H9A2 107(2) . . ?
H9A1 C9A H9A2 108(3) . . ?
N4A C10A N3A 106.6(2) . . ?
N4A C10A C9A 127.4(2) . . ?
N3A C10A C9A 125.9(2) . . ?
C12A C11A N3A 106.6(2) . . ?
C12A C11A C15A 131.5(3) . . ?
N3A C11A C15A 121.8(3) . . ?
C11A C12A N4A 107.0(2) . . ?
C11A C12A C16A 130.6(3) . . ?
N4A C12A C16A 122.4(3) . . ?
N3A C13A H13A 109.5 . . ?
N3A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
N3A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
N4A C14A H14A 109.5 . . ?
N4A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
N4A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C11A C15A H15A 109.5 . . ?
C11A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C11A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C12A C16A H16A 109.5 . . ?
C12A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C12A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
N5A C17A C22A 120.5(2) . . ?
N5A C17A C18A 119.2(2) . . ?
C22A C17A C18A 120.3(2) . . ?
C19A C18A C17A 118.3(2) . . ?
C19A C18A C23A 119.9(2) . . ?
C17A C18A C23A 121.8(2) . . ?
C20A C19A C18A 121.6(2) . . ?
C20A C19A H19A 119.2 . . ?
C18A C19A H19A 119.2 . . ?
C19A C20A C21A 119.5(2) . . ?
C19A C20A H20A 120.2 . . ?
C21A C20A H20A 120.2 . . ?
C20A C21A C22A 122.0(2) . . ?
C20A C21A H21A 119.0 . . ?
C22A C21A H21A 119.0 . . ?
C21A C22A C17A 118.2(2) . . ?
C21A C22A C26A 120.6(2) . . ?
C17A C22A C26A 121.3(2) . . ?
C18A C23A C24A 111.5(2) . . ?
C18A C23A C25A 112.9(2) . . ?
C24A C23A C25A 111.1(2) . . ?
C18A C23A H23A 107.0 . . ?
C24A C23A H23A 107.0 . . ?
C25A C23A H23A 107.0 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C23A C25A H25A 109.5 . . ?
C23A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C23A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C22A C26A C27A 111.5(2) . . ?
C22A C26A C28A 112.3(2) . . ?
C27A C26A C28A 110.4(2) . . ?
C22A C26A H26A 107.4 . . ?
C27A C26A H26A 107.4 . . ?
C28A C26A H26A 107.4 . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C26A C28A H28A 109.5 . . ?
C26A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C26A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C30A C29A W1A 142.27(19) . . ?
C30A C29A H29A 108.9 . . ?
W1A C29A H29A 108.9 . . ?
C29A C30A C31A 111.5(2) . . ?
C29A C30A C33A 108.85(19) . . ?
C31A C30A C33A 112.1(2) . . ?
C29A C30A C32A 109.2(2) . . ?
C31A C30A C32A 107.8(3) . . ?
C33A C30A C32A 107.2(2) . . ?
C30A C31A H31A 109.5 . . ?
C30A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C30A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C30A C32A H32A 109.5 . . ?
C30A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C30A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C38A C33A C34A 117.8(3) . . ?
C38A C33A C30A 122.2(3) . . ?
C34A C33A C30A 120.0(2) . . ?
C33A C34A C35A 119.5(4) . . ?
C33A C34A H34A 120.3 . . ?
C35A C34A H34A 120.3 . . ?
C34A C35A C36A 119.1(4) . . ?
C34A C35A H35A 120.5 . . ?
C36A C35A H35A 120.5 . . ?
C37A C36A C35A 121.0(4) . . ?
C37A C36A H36A 119.5 . . ?
C35A C36A H36A 119.5 . . ?
C36A C37A C38A 120.0(4) . . ?
C36A C37A H37A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C37A C38A C33A 122.6(4) . . ?
C37A C38A H38A 118.7 . . ?
C33A C38A H38A 118.7 . . ?
F3A C39A F1A 107.8(2) . . ?
F3A C39A F2A 107.6(2) . . ?
F1A C39A F2A 107.7(2) . . ?
F3A C39A S1A 111.62(17) . . ?
F1A C39A S1A 111.60(16) . . ?
F2A C39A S1A 110.41(17) . . ?
F5A C40A F6A 107.9(3) . . ?
F5A C40A F4A 107.6(2) . . ?
F6A C40A F4A 107.2(2) . . ?
F5A C40A S2A 112.17(19) . . ?
F6A C40A S2A 112.1(2) . . ?
F4A C40A S2A 109.6(2) . . ?
N5B W1B C29B 98.81(10) . . ?
N5B W1B C9B 96.31(8) . . ?
C29B W1B C9B 100.63(9) . . ?
N5B W1B O1B 170.49(8) . . ?
C29B W1B O1B 90.70(8) . . ?
C9B W1B O1B 81.63(7) . . ?
N5B W1B C1B 96.83(8) . . ?
C29B W1B C1B 100.99(10) . . ?
C9B W1B C1B 152.58(9) . . ?
O1B W1B C1B 81.44(7) . . ?
N5B W1B O4B 93.50(7) . . ?
C29B W1B O4B 167.69(8) . . ?
C9B W1B O4B 77.52(8) . . ?
O1B W1B O4B 76.99(6) . . ?
C1B W1B O4B 77.75(8) . . ?
O3B S1B O2B 116.81(11) . . ?
O3B S1B O1B 113.94(10) . . ?
O2B S1B O1B 113.72(10) . . ?
O3B S1B C39B 104.46(11) . . ?
O2B S1B C39B 104.34(11) . . ?
O1B S1B C39B 101.21(11) . . ?
S1B O1B W1B 136.57(10) . . ?
C2B N1B C3B 110.1(2) . . ?
C2B N1B C5B 125.0(2) . . ?
C3B N1B C5B 124.96(19) . . ?
C2B C1B W1B 124.79(16) . . ?
C2B C1B H1B1 109.8(17) . . ?
W1B C1B H1B1 103.0(18) . . ?
C2B C1B H1B2 108.8(16) . . ?
W1B C1B H1B2 103.3(15) . . ?
H1B1 C1B H1B2 106(2) . . ?
O6B S2B O5B 116.51(15) . . ?
O6B S2B O4B 114.45(12) . . ?
O5B S2B O4B 113.91(12) . . ?
O6B S2B C40B 104.54(13) . . ?
O5B S2B C40B 102.78(12) . . ?
O4B S2B C40B 102.20(11) . . ?
N2B C2B N1B 106.74(19) . . ?
N2B C2B C1B 126.3(2) . . ?
N1B C2B C1B 126.9(2) . . ?
C2B N2B C4B 109.82(19) . . ?
C2B N2B C6B 125.0(2) . . ?
C4B N2B C6B 125.1(2) . . ?
C10B N3B C11B 110.0(2) . . ?
C10B N3B C13B 124.1(2) . . ?
C11B N3B C13B 125.8(2) . . ?
C4B C3B N1B 106.5(2) . . ?
C4B C3B C7B 131.2(2) . . ?
N1B C3B C7B 122.3(2) . . ?
S2B O4B W1B 127.72(9) . . ?
C10B N4B C12B 109.9(2) . . ?
C10B N4B C14B 124.2(2) . . ?
C12B N4B C14B 125.7(2) . . ?
C3B C4B N2B 106.8(2) . . ?
C3B C4B C8B 130.8(2) . . ?
N2B C4B C8B 122.3(2) . . ?
C17B N5B W1B 176.29(18) . . ?
N1B C5B H5B1 109.5 . . ?
N1B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
N1B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
N2B C6B H6B1 109.5 . . ?
N2B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
N2B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
C3B C7B H7B1 109.5 . . ?
C3B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C3B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C4B C8B H8B1 109.5 . . ?
C4B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C4B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C10B C9B W1B 125.18(17) . . ?
C10B C9B H9B1 107.2(17) . . ?
W1B C9B H9B1 103.7(17) . . ?
C10B C9B H9B2 109.9(19) . . ?
W1B C9B H9B2 102.1(19) . . ?
H9B1 C9B H9B2 108(2) . . ?
N4B C10B N3B 106.74(19) . . ?
N4B C10B C9B 126.7(2) . . ?
N3B C10B C9B 126.4(2) . . ?
C12B C11B N3B 106.5(2) . . ?
C12B C11B C15B 130.9(2) . . ?
N3B C11B C15B 122.7(2) . . ?
C11B C12B N4B 107.0(2) . . ?
C11B C12B C16B 130.8(2) . . ?
N4B C12B C16B 122.2(2) . . ?
N3B C13B H13D 109.5 . . ?
N3B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
N3B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
N4B C14B H14D 109.5 . . ?
N4B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
N4B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C11B C15B H15D 109.5 . . ?
C11B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C11B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C12B C16B H16D 109.5 . . ?
C12B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C12B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
N5B C17B C22B 120.0(2) . . ?
N5B C17B C18B 119.2(2) . . ?
C22B C17B C18B 120.7(2) . . ?
C19B C18B C17B 118.4(2) . . ?
C19B C18B C26B 120.7(2) . . ?
C17B C18B C26B 120.9(2) . . ?
C18B C19B C20B 121.1(2) . . ?
C18B C19B H19B 119.4 . . ?
C20B C19B H19B 119.4 . . ?
C21B C20B C19B 120.1(2) . . ?
C21B C20B H20B 119.9 . . ?
C19B C20B H20B 119.9 . . ?
C20B C21B C22B 121.3(2) . . ?
C20B C21B H21B 119.3 . . ?
C22B C21B H21B 119.3 . . ?
C21B C22B C17B 118.2(2) . . ?
C21B C22B C23B 119.5(2) . . ?
C17B C22B C23B 122.3(2) . . ?
C22B C23B C24B 110.4(2) . . ?
C22B C23B C25B 111.6(2) . . ?
C24B C23B C25B 111.0(2) . . ?
C22B C23B H23B 107.9 . . ?
C24B C23B H23B 107.9 . . ?
C25B C23B H23B 107.9 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23B C25B H25D 109.5 . . ?
C23B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C23B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C18B C26B C27B 114.3(2) . . ?
C18B C26B C28B 109.4(2) . . ?
C27B C26B C28B 110.2(2) . . ?
C18B C26B H26B 107.6 . . ?
C27B C26B H26B 107.6 . . ?
C28B C26B H26B 107.6 . . ?
C26B C27B H27D 109.5 . . ?
C26B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C26B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C26B C28B H28D 109.5 . . ?
C26B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C26B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C30B C29B W1B 142.42(19) . . ?
C30B C29B H29B 108.8 . . ?
W1B C29B H29B 108.8 . . ?
C31B C30B C32B 106.4(2) . . ?
C31B C30B C33B 109.5(2) . . ?
C32B C30B C33B 110.7(2) . . ?
C31B C30B C29B 109.2(2) . . ?
C32B C30B C29B 112.2(2) . . ?
C33B C30B C29B 108.77(19) . . ?
C30B C31B H31D 109.5 . . ?
C30B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C30B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C30B C32B H32D 109.5 . . ?
C30B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C30B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C38B C33B C34B 117.9(3) . . ?
C38B C33B C30B 121.9(2) . . ?
C34B C33B C30B 120.1(2) . . ?
C35B C34B C33B 121.9(3) . . ?
C35B C34B H34B 119.1 . . ?
C33B C34B H34B 119.1 . . ?
C36B C35B C34B 119.9(4) . . ?
C36B C35B H35B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C35B C36B C37B 119.7(3) . . ?
C35B C36B H36B 120.1 . . ?
C37B C36B H36B 120.1 . . ?
C36B C37B C38B 120.2(3) . . ?
C36B C37B H37B 119.9 . . ?
C38B C37B H37B 119.9 . . ?
C33B C38B C37B 120.3(3) . . ?
C33B C38B H38B 119.8 . . ?
C37B C38B H38B 119.8 . . ?
F1B C39B F2B 107.4(2) . . ?
F1B C39B F3B 107.6(2) . . ?
F2B C39B F3B 107.7(2) . . ?
F1B C39B S1B 111.96(17) . . ?
F2B C39B S1B 111.71(17) . . ?
F3B C39B S1B 110.24(18) . . ?
F4B C40B F5B 107.6(2) . . ?
F4B C40B F6B 107.8(2) . . ?
F5B C40B F6B 108.1(2) . . ?
F4B C40B S2B 110.74(19) . . ?
F5B C40B S2B 112.30(18) . . ?
F6B C40B S2B 110.15(18) . . ?
Cl2X C1X Cl1X 111.81(18) . . ?
Cl2X C1X H1X1 109.3 . . ?
Cl1X C1X H1X1 109.3 . . ?
Cl2X C1X H1X2 109.3 . . ?
Cl1X C1X H1X2 109.3 . . ?
H1X1 C1X H1X2 107.9 . . ?

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
O3A S1A O1A W1A 67.54(17) . . . . ?
O2A S1A O1A W1A -70.73(17) . . . . ?
C39A S1A O1A W1A 178.46(14) . . . . ?
N5A W1A O1A S1A 179(6) . . . . ?
C29A W1A O1A S1A -0.54(16) . . . . ?
C9A W1A O1A S1A -101.01(16) . . . . ?
C1A W1A O1A S1A 99.54(16) . . . . ?
O4A W1A O1A S1A 178.56(16) . . . . ?
N5A W1A C1A C2A 175.9(2) . . . . ?
C29A W1A C1A C2A 75.1(2) . . . . ?
C9A W1A C1A C2A -64.2(3) . . . . ?
O1A W1A C1A C2A -13.2(2) . . . . ?
O4A W1A C1A C2A -90.9(2) . . . . ?
C3A N1A C2A N2A -0.3(3) . . . . ?
C5A N1A C2A N2A -175.6(2) . . . . ?
C3A N1A C2A C1A -176.5(2) . . . . ?
C5A N1A C2A C1A 8.2(4) . . . . ?
C4A N2A C2A N1A -0.4(3) . . . . ?
C6A N2A C2A N1A -176.7(2) . . . . ?
C4A N2A C2A C1A 175.8(2) . . . . ?
C6A N2A C2A C1A -0.5(4) . . . . ?
W1A C1A C2A N1A -93.0(3) . . . . ?
W1A C1A C2A N2A 91.6(3) . . . . ?
C2A N1A C3A C4A 0.9(3) . . . . ?
C5A N1A C3A C4A 176.3(2) . . . . ?
C2A N1A C3A C7A -177.8(2) . . . . ?
C5A N1A C3A C7A -2.5(4) . . . . ?
O6A S2A O4A W1A 62.67(17) . . . . ?
O5A S2A O4A W1A -76.22(14) . . . . ?
C40A S2A O4A W1A 173.85(13) . . . . ?
N5A W1A O4A S2A -16.61(14) . . . . ?
C29A W1A O4A S2A 167.0(3) . . . . ?
C9A W1A O4A S2A 79.08(13) . . . . ?
O1A W1A O4A S2A 163.32(13) . . . . ?
C1A W1A O4A S2A -112.74(14) . . . . ?
N1A C3A C4A N2A -1.1(3) . . . . ?
C7A C3A C4A N2A 177.5(3) . . . . ?
N1A C3A C4A C8A 178.6(3) . . . . ?
C7A C3A C4A C8A -2.9(5) . . . . ?
C2A N2A C4A C3A 1.0(3) . . . . ?
C6A N2A C4A C3A 177.3(2) . . . . ?
C2A N2A C4A C8A -178.7(2) . . . . ?
C6A N2A C4A C8A -2.4(4) . . . . ?
C29A W1A N5A C17A 157(5) . . . . ?
C9A W1A N5A C17A -101(5) . . . . ?
O1A W1A N5A C17A -22(5) . . . . ?
C1A W1A N5A C17A 56(5) . . . . ?
O4A W1A N5A C17A -22(5) . . . . ?
N5A W1A C9A C10A -167.2(2) . . . . ?
C29A W1A C9A C10A -66.4(2) . . . . ?
O1A W1A C9A C10A 21.96(19) . . . . ?
C1A W1A C9A C10A 72.8(3) . . . . ?
O4A W1A C9A C10A 99.3(2) . . . . ?
C12A N4A C10A N3A 0.5(3) . . . . ?
C14A N4A C10A N3A 175.7(2) . . . . ?
C12A N4A C10A C9A -175.6(2) . . . . ?
C14A N4A C10A C9A -0.3(4) . . . . ?
C11A N3A C10A N4A 0.0(3) . . . . ?
C13A N3A C10A N4A 179.9(2) . . . . ?
C11A N3A C10A C9A 176.1(2) . . . . ?
C13A N3A C10A C9A -4.0(4) . . . . ?
W1A C9A C10A N4A -96.0(3) . . . . ?
W1A C9A C10A N3A 88.7(3) . . . . ?
C10A N3A C11A C12A -0.4(3) . . . . ?
C13A N3A C11A C12A 179.7(3) . . . . ?
C10A N3A C11A C15A -179.2(3) . . . . ?
C13A N3A C11A C15A 0.9(4) . . . . ?
N3A C11A C12A N4A 0.7(3) . . . . ?
C15A C11A C12A N4A 179.3(3) . . . . ?
N3A C11A C12A C16A -178.4(3) . . . . ?
C15A C11A C12A C16A 0.2(5) . . . . ?
C10A N4A C12A C11A -0.8(3) . . . . ?
C14A N4A C12A C11A -175.8(2) . . . . ?
C10A N4A C12A C16A 178.5(2) . . . . ?
C14A N4A C12A C16A 3.4(4) . . . . ?
W1A N5A C17A C22A 116(5) . . . . ?
W1A N5A C17A C18A -65(5) . . . . ?
N5A C17A C18A C19A 177.6(2) . . . . ?
C22A C17A C18A C19A -3.4(3) . . . . ?
N5A C17A C18A C23A -3.0(3) . . . . ?
C22A C17A C18A C23A 176.1(2) . . . . ?
C17A C18A C19A C20A 1.5(4) . . . . ?
C23A C18A C19A C20A -178.0(2) . . . . ?
C18A C19A C20A C21A 0.7(4) . . . . ?
C19A C20A C21A C22A -1.1(4) . . . . ?
C20A C21A C22A C17A -0.7(4) . . . . ?
C20A C21A C22A C26A 178.9(2) . . . . ?
N5A C17A C22A C21A -178.0(2) . . . . ?
C18A C17A C22A C21A 3.0(3) . . . . ?
N5A C17A C22A C26A 2.4(3) . . . . ?
C18A C17A C22A C26A -176.6(2) . . . . ?
C19A C18A C23A C24A -70.1(3) . . . . ?
C17A C18A C23A C24A 110.4(3) . . . . ?
C19A C18A C23A C25A 55.8(3) . . . . ?
C17A C18A C23A C25A -123.6(3) . . . . ?
C21A C22A C26A C27A 78.9(3) . . . . ?
C17A C22A C26A C27A -101.4(3) . . . . ?
C21A C22A C26A C28A -45.6(3) . . . . ?
C17A C22A C26A C28A 134.0(3) . . . . ?
N5A W1A C29A C30A 0.9(3) . . . . ?
C9A W1A C29A C30A -97.5(3) . . . . ?
O1A W1A C29A C30A -179.2(3) . . . . ?
C1A W1A C29A C30A 99.8(3) . . . . ?
O4A W1A C29A C30A 177.2(2) . . . . ?
W1A C29A C30A C31A 12.4(4) . . . . ?
W1A C29A C30A C33A 136.5(3) . . . . ?
W1A C29A C30A C32A -106.7(3) . . . . ?
C29A C30A C33A C38A -118.9(3) . . . . ?
C31A C30A C33A C38A 5.0(4) . . . . ?
C32A C30A C33A C38A 123.1(3) . . . . ?
C29A C30A C33A C34A 59.5(3) . . . . ?
C31A C30A C33A C34A -176.7(3) . . . . ?
C32A C30A C33A C34A -58.6(3) . . . . ?
C38A C33A C34A C35A -0.2(4) . . . . ?
C30A C33A C34A C35A -178.6(3) . . . . ?
C33A C34A C35A C36A 0.6(5) . . . . ?
C34A C35A C36A C37A -0.5(6) . . . . ?
C35A C36A C37A C38A 0.0(7) . . . . ?
C36A C37A C38A C33A 0.3(6) . . . . ?
C34A C33A C38A C37A -0.2(5) . . . . ?
C30A C33A C38A C37A 178.1(3) . . . . ?
O3A S1A C39A F3A 178.37(18) . . . . ?
O2A S1A C39A F3A -58.6(2) . . . . ?
O1A S1A C39A F3A 60.2(2) . . . . ?
O3A S1A C39A F1A 57.7(2) . . . . ?
O2A S1A C39A F1A -179.27(18) . . . . ?
O1A S1A C39A F1A -60.5(2) . . . . ?
O3A S1A C39A F2A -62.0(2) . . . . ?
O2A S1A C39A F2A 61.04(19) . . . . ?
O1A S1A C39A F2A 179.83(17) . . . . ?
O6A S2A C40A F5A 168.9(2) . . . . ?
O5A S2A C40A F5A -68.4(2) . . . . ?
O4A S2A C40A F5A 49.8(2) . . . . ?
O6A S2A C40A F6A 47.3(3) . . . . ?
O5A S2A C40A F6A 170.0(2) . . . . ?
O4A S2A C40A F6A -71.8(2) . . . . ?
O6A S2A C40A F4A -71.7(2) . . . . ?
O5A S2A C40A F4A 51.1(2) . . . . ?
O4A S2A C40A F4A 169.25(19) . . . . ?
O3B S1B O1B W1B -68.03(16) . . . . ?
O2B S1B O1B W1B 69.20(17) . . . . ?
C39B S1B O1B W1B -179.53(14) . . . . ?
N5B W1B O1B S1B -178.5(4) . . . . ?
C29B W1B O1B S1B 0.31(15) . . . . ?
C9B W1B O1B S1B -100.33(15) . . . . ?
C1B W1B O1B S1B 101.32(15) . . . . ?
O4B W1B O1B S1B -179.37(15) . . . . ?
N5B W1B C1B C2B 176.0(2) . . . . ?
C29B W1B C1B C2B 75.7(2) . . . . ?
C9B W1B C1B C2B -65.8(3) . . . . ?
O1B W1B C1B C2B -13.4(2) . . . . ?
O4B W1B C1B C2B -91.8(2) . . . . ?
C3B N1B C2B N2B -0.5(3) . . . . ?
C5B N1B C2B N2B -179.0(2) . . . . ?
C3B N1B C2B C1B 175.9(2) . . . . ?
C5B N1B C2B C1B -2.5(4) . . . . ?
W1B C1B C2B N2B -92.4(3) . . . . ?
W1B C1B C2B N1B 91.8(3) . . . . ?
N1B C2B N2B C4B 0.0(2) . . . . ?
C1B C2B N2B C4B -176.5(2) . . . . ?
N1B C2B N2B C6B -175.8(2) . . . . ?
C1B C2B N2B C6B 7.7(4) . . . . ?
C2B N1B C3B C4B 0.9(3) . . . . ?
C5B N1B C3B C4B 179.3(2) . . . . ?
C2B N1B C3B C7B -178.8(2) . . . . ?
C5B N1B C3B C7B -0.4(4) . . . . ?
O6B S2B O4B W1B -64.58(16) . . . . ?
O5B S2B O4B W1B 72.97(15) . . . . ?
C40B S2B O4B W1B -176.94(12) . . . . ?
N5B W1B O4B S2B 0.64(13) . . . . ?
C29B W1B O4B S2B 179.0(4) . . . . ?
C9B W1B O4B S2B 96.34(13) . . . . ?
O1B W1B O4B S2B -179.51(13) . . . . ?
C1B W1B O4B S2B -95.60(13) . . . . ?
N1B C3B C4B N2B -0.9(3) . . . . ?
C7B C3B C4B N2B 178.8(3) . . . . ?
N1B C3B C4B C8B 177.2(3) . . . . ?
C7B C3B C4B C8B -3.1(5) . . . . ?
C2B N2B C4B C3B 0.6(3) . . . . ?
C6B N2B C4B C3B 176.4(2) . . . . ?
C2B N2B C4B C8B -177.7(2) . . . . ?
C6B N2B C4B C8B -1.9(4) . . . . ?
C29B W1B N5B C17B 0(3) . . . . ?
C9B W1B N5B C17B 102(3) . . . . ?
O1B W1B N5B C17B 179(100) . . . . ?
C1B W1B N5B C17B -103(3) . . . . ?
O4B W1B N5B C17B 179(100) . . . . ?
N5B W1B C9B C10B -168.4(2) . . . . ?
C29B W1B C9B C10B -68.2(2) . . . . ?
O1B W1B C9B C10B 20.94(19) . . . . ?
C1B W1B C9B C10B 73.3(3) . . . . ?
O4B W1B C9B C10B 99.4(2) . . . . ?
C12B N4B C10B N3B -0.3(3) . . . . ?
C14B N4B C10B N3B 175.5(2) . . . . ?
C12B N4B C10B C9B 175.4(2) . . . . ?
C14B N4B C10B C9B -8.8(4) . . . . ?
C11B N3B C10B N4B 0.4(3) . . . . ?
C13B N3B C10B N4B 176.3(2) . . . . ?
C11B N3B C10B C9B -175.2(2) . . . . ?
C13B N3B C10B C9B 0.7(4) . . . . ?
W1B C9B C10B N4B 93.2(3) . . . . ?
W1B C9B C10B N3B -92.0(3) . . . . ?
C10B N3B C11B C12B -0.4(3) . . . . ?
C13B N3B C11B C12B -176.2(2) . . . . ?
C10B N3B C11B C15B 179.9(2) . . . . ?
C13B N3B C11B C15B 4.2(4) . . . . ?
N3B C11B C12B N4B 0.2(3) . . . . ?
C15B C11B C12B N4B 179.8(3) . . . . ?
N3B C11B C12B C16B 178.2(3) . . . . ?
C15B C11B C12B C16B -2.2(5) . . . . ?
C10B N4B C12B C11B 0.0(3) . . . . ?
C14B N4B C12B C11B -175.7(2) . . . . ?
C10B N4B C12B C16B -178.1(2) . . . . ?
C14B N4B C12B C16B 6.1(4) . . . . ?
W1B N5B C17B C22B -100(3) . . . . ?
W1B N5B C17B C18B 76(3) . . . . ?
N5B C17B C18B C19B -172.1(2) . . . . ?
C22B C17B C18B C19B 3.4(4) . . . . ?
N5B C17B C18B C26B 10.0(3) . . . . ?
C22B C17B C18B C26B -174.5(2) . . . . ?
C17B C18B C19B C20B -0.3(4) . . . . ?
C26B C18B C19B C20B 177.6(3) . . . . ?
C18B C19B C20B C21B -2.5(4) . . . . ?
C19B C20B C21B C22B 2.3(4) . . . . ?
C20B C21B C22B C17B 0.7(4) . . . . ?
C20B C21B C22B C23B -179.7(3) . . . . ?
N5B C17B C22B C21B 171.9(2) . . . . ?
C18B C17B C22B C21B -3.5(4) . . . . ?
N5B C17B C22B C23B -7.8(4) . . . . ?
C18B C17B C22B C23B 176.8(2) . . . . ?
C21B C22B C23B C24B -77.0(3) . . . . ?
C17B C22B C23B C24B 102.7(3) . . . . ?
C21B C22B C23B C25B 47.0(3) . . . . ?
C17B C22B C23B C25B -133.4(2) . . . . ?
C19B C18B C26B C27B 32.7(4) . . . . ?
C17B C18B C26B C27B -149.4(2) . . . . ?
C19B C18B C26B C28B -91.4(3) . . . . ?
C17B C18B C26B C28B 86.5(3) . . . . ?
N5B W1B C29B C30B -1.5(3) . . . . ?
C9B W1B C29B C30B -99.7(3) . . . . ?
O1B W1B C29B C30B 178.7(3) . . . . ?
C1B W1B C29B C30B 97.3(3) . . . . ?
O4B W1B C29B C30B -179.8(2) . . . . ?
W1B C29B C30B C31B -111.6(3) . . . . ?
W1B C29B C30B C32B 6.1(4) . . . . ?
W1B C29B C30B C33B 128.9(3) . . . . ?
C31B C30B C33B C38B 132.1(3) . . . . ?
C32B C30B C33B C38B 15.1(3) . . . . ?
C29B C30B C33B C38B -108.6(3) . . . . ?
C31B C30B C33B C34B -50.2(3) . . . . ?
C32B C30B C33B C34B -167.2(3) . . . . ?
C29B C30B C33B C34B 69.1(3) . . . . ?
C38B C33B C34B C35B 0.3(4) . . . . ?
C30B C33B C34B C35B -177.5(3) . . . . ?
C33B C34B C35B C36B -0.4(5) . . . . ?
C34B C35B C36B C37B 0.2(6) . . . . ?
C35B C36B C37B C38B 0.0(5) . . . . ?
C34B C33B C38B C37B 0.0(4) . . . . ?
C30B C33B C38B C37B 177.8(3) . . . . ?
C36B C37B C38B C33B -0.1(5) . . . . ?
O3B S1B C39B F1B 176.99(17) . . . . ?
O2B S1B C39B F1B 53.8(2) . . . . ?
O1B S1B C39B F1B -64.44(19) . . . . ?
O3B S1B C39B F2B -62.5(2) . . . . ?
O2B S1B C39B F2B 174.39(18) . . . . ?
O1B S1B C39B F2B 56.1(2) . . . . ?
O3B S1B C39B F3B 57.2(2) . . . . ?
O2B S1B C39B F3B -65.9(2) . . . . ?
O1B S1B C39B F3B 175.81(17) . . . . ?
O6B S2B C40B F4B 175.9(2) . . . . ?
O5B S2B C40B F4B 53.8(2) . . . . ?
O4B S2B C40B F4B -64.5(2) . . . . ?
O6B S2B C40B F5B -63.8(2) . . . . ?
O5B S2B C40B F5B 174.1(2) . . . . ?
O4B S2B C40B F5B 55.8(2) . . . . ?
O6B S2B C40B F6B 56.8(2) . . . . ?
O5B S2B C40B F6B -65.3(2) . . . . ?
O4B S2B C40B F6B 176.4(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        30.66
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.623
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.105


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.133 0.094 0.018 7 1 ' '
2 0.133 0.510 0.185 7 0 ' '
3 0.500 0.500 0.500 229 72 ' '
4 0.272 0.399 0.976 18 1 ' '
5 0.335 0.045 0.325 12 0 ' '
6 0.665 0.955 0.675 12 0 ' '
7 0.728 0.601 0.024 18 1 ' '
8 0.867 0.490 0.815 7 0 ' '
9 0.867 0.906 0.981 7 0 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_buch151
_database_code_depnum_ccdc_archive 'CCDC 1456763'
_audit_update_record             
;
2016-03-01 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
complex 4 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H37 Cl2 N2 W, C27 H39 N2'
_chemical_formula_sum            'C55 H76 Cl2 N4 W'
_chemical_formula_weight         1047.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5591(3)
_cell_length_b                   13.6270(5)
_cell_length_c                   21.2326(7)
_cell_angle_alpha                86.879(2)
_cell_angle_beta                 81.476(2)
_cell_angle_gamma                88.576(2)
_cell_volume                     3016.47(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12720
_cell_measurement_theta_min      1.74
_cell_measurement_theta_max      28.40

_exptl_crystal_description       plates
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1084
_exptl_absorpt_coefficient_mu    2.036
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6301
_exptl_absorpt_correction_T_max  0.9120
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  Triumph
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            52893
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         28.40
_reflns_number_total             14996
_reflns_number_gt                12720
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEXII Software Suite, 2008'
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 1991)'
_computing_publication_material  ?

_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)+(0.0210P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14996
_refine_ls_number_parameters     581
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0550
_refine_ls_wR_factor_gt          0.0532
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.156222(9) 0.227962(8) 0.235602(5) 0.01214(3) Uani 1 1 d . . .
Cl1 Cl 0.26551(6) 0.06783(5) 0.22715(3) 0.02196(14) Uani 1 1 d . . .
N1 N 0.09759(18) 0.32673(15) 0.28042(9) 0.0148(4) Uani 1 1 d . . .
C1 C 0.0651(2) 0.40378(18) 0.32098(11) 0.0171(5) Uani 1 1 d . . .
Cl2 Cl -0.02891(6) 0.12429(5) 0.27066(3) 0.02156(14) Uani 1 1 d . . .
N2 N 0.3479(2) 0.27035(16) 0.23030(11) 0.0247(5) Uani 1 1 d . . .
C2 C 0.1144(2) 0.49867(19) 0.30213(12) 0.0211(6) Uani 1 1 d . . .
C3 C 0.0766(3) 0.5742(2) 0.34293(14) 0.0305(7) Uani 1 1 d . . .
H3 H 0.1068 0.6387 0.3312 0.037 Uiso 1 1 calc R . .
C4 C -0.0038(3) 0.5577(2) 0.40008(15) 0.0377(8) Uani 1 1 d . . .
H4 H -0.0294 0.6107 0.4266 0.045 Uiso 1 1 calc R . .
C5 C -0.0468(3) 0.4639(2) 0.41846(14) 0.0324(7) Uani 1 1 d . . .
H5 H -0.0997 0.4529 0.4584 0.039 Uiso 1 1 calc R . .
C6 C -0.0143(2) 0.38584(19) 0.37976(12) 0.0215(6) Uani 1 1 d . . .
C7 C 0.2075(2) 0.51850(19) 0.24207(13) 0.0235(6) Uani 1 1 d . . .
H7 H 0.2087 0.4600 0.2155 0.028 Uiso 1 1 calc R . .
C8 C 0.1669(3) 0.6084(2) 0.20272(14) 0.0315(7) Uani 1 1 d . . .
H8A H 0.0806 0.5988 0.1926 0.047 Uiso 1 1 calc R . .
H8B H 0.2271 0.6168 0.1631 0.047 Uiso 1 1 calc R . .
H8C H 0.1669 0.6672 0.2273 0.047 Uiso 1 1 calc R . .
C9 C 0.3434(3) 0.5315(2) 0.25669(15) 0.0321(7) Uani 1 1 d . . .
H9A H 0.3444 0.5872 0.2839 0.048 Uiso 1 1 calc R . .
H9B H 0.4015 0.5441 0.2168 0.048 Uiso 1 1 calc R . .
H9C H 0.3713 0.4716 0.2788 0.048 Uiso 1 1 calc R . .
C10 C -0.0653(2) 0.2842(2) 0.39971(12) 0.0225(6) Uani 1 1 d . . .
H10 H -0.0136 0.2365 0.3718 0.027 Uiso 1 1 calc R . .
C11 C -0.2041(3) 0.2784(2) 0.38797(15) 0.0368(8) Uani 1 1 d . . .
H11A H -0.2574 0.3247 0.4146 0.055 Uiso 1 1 calc R . .
H11B H -0.2350 0.2115 0.3988 0.055 Uiso 1 1 calc R . .
H11C H -0.2091 0.2954 0.3429 0.055 Uiso 1 1 calc R . .
C12 C -0.0515(3) 0.2537(2) 0.46885(13) 0.0313(7) Uani 1 1 d . . .
H12A H 0.0379 0.2604 0.4752 0.047 Uiso 1 1 calc R . .
H12B H -0.0770 0.1852 0.4780 0.047 Uiso 1 1 calc R . .
H12C H -0.1065 0.2961 0.4976 0.047 Uiso 1 1 calc R . .
C13 C 0.4036(3) 0.2746(2) 0.28555(17) 0.0382(8) Uani 1 1 d . . .
C14 C 0.5320(3) 0.2941(2) 0.2671(2) 0.0491(9) Uani 1 1 d U . .
H14 H 0.5930 0.3010 0.2951 0.059 Uiso 1 1 calc R . .
C15 C 0.5571(3) 0.3017(2) 0.2020(2) 0.0507(9) Uani 1 1 d U . .
H15 H 0.6377 0.3159 0.1772 0.061 Uiso 1 1 calc R . .
C16 C 0.4453(3) 0.2853(2) 0.17856(17) 0.0376(8) Uani 1 1 d U . .
C17 C 0.3298(3) 0.2540(3) 0.34996(16) 0.0541(10) Uani 1 1 d U . .
H17A H 0.3881 0.2517 0.3819 0.081 Uiso 1 1 calc R . .
H17B H 0.2873 0.1907 0.3511 0.081 Uiso 1 1 calc R . .
H17C H 0.2652 0.3062 0.3594 0.081 Uiso 1 1 calc R . .
C18 C 0.4256(3) 0.2784(3) 0.11129(17) 0.0598(12) Uani 1 1 d . . .
H18A H 0.5080 0.2846 0.0834 0.090 Uiso 1 1 calc R . .
H18B H 0.3672 0.3313 0.1000 0.090 Uiso 1 1 calc R . .
H18C H 0.3885 0.2147 0.1060 0.090 Uiso 1 1 calc R . .
C19 C 0.1118(2) 0.26924(18) 0.15538(11) 0.0135(5) Uani 1 1 d D . .
H19 H 0.145(2) 0.2163(13) 0.1301(10) 0.016 Uiso 1 1 d D . .
C20 C 0.0354(2) 0.34697(19) 0.12267(12) 0.0204(6) Uani 1 1 d . . .
C21 C 0.1299(3) 0.4206(2) 0.08442(13) 0.0330(7) Uani 1 1 d . . .
H21A H 0.1888 0.4430 0.1120 0.049 Uiso 1 1 calc R . .
H21B H 0.0821 0.4771 0.0688 0.049 Uiso 1 1 calc R . .
H21C H 0.1788 0.3884 0.0481 0.049 Uiso 1 1 calc R . .
C22 C -0.0574(3) 0.4024(2) 0.17190(13) 0.0283(7) Uani 1 1 d . . .
H22A H -0.1130 0.3553 0.1987 0.042 Uiso 1 1 calc R . .
H22B H -0.1100 0.4489 0.1497 0.042 Uiso 1 1 calc R . .
H22C H -0.0084 0.4382 0.1987 0.042 Uiso 1 1 calc R . .
C23 C -0.0476(2) 0.29938(19) 0.07968(12) 0.0200(6) Uani 1 1 d . . .
C24 C -0.0657(3) 0.3410(2) 0.02066(15) 0.0441(9) Uani 1 1 d . . .
H24 H -0.0199 0.3984 0.0044 0.053 Uiso 1 1 calc R . .
C25 C -0.1488(3) 0.3011(2) -0.01513(15) 0.0449(9) Uani 1 1 d . . .
H25 H -0.1603 0.3315 -0.0553 0.054 Uiso 1 1 calc R . .
C26 C -0.2147(3) 0.2180(2) 0.00705(13) 0.0294(7) Uani 1 1 d . . .
H26 H -0.2730 0.1910 -0.0171 0.035 Uiso 1 1 calc R . .
C27 C -0.1953(2) 0.1742(2) 0.06439(13) 0.0294(7) Uani 1 1 d . . .
H27 H -0.2386 0.1153 0.0795 0.035 Uiso 1 1 calc R . .
C28 C -0.1131(2) 0.2149(2) 0.10077(12) 0.0244(6) Uani 1 1 d . . .
H28 H -0.1019 0.1841 0.1408 0.029 Uiso 1 1 calc R . .
N3 N 0.60920(17) -0.05066(14) 0.30764(9) 0.0134(4) Uani 1 1 d . . .
N4 N 0.67082(17) -0.04819(14) 0.20414(9) 0.0131(4) Uani 1 1 d . . .
C29 C 0.6468(2) -0.10173(18) 0.25749(12) 0.0134(5) Uani 1 1 d D . .
H29 H 0.653(2) -0.1714(8) 0.2590(11) 0.016 Uiso 1 1 d D . .
C30 C 0.6067(2) 0.05561(18) 0.28909(11) 0.0161(5) Uani 1 1 d . . .
H30A H 0.6705 0.0913 0.3085 0.019 Uiso 1 1 calc R . .
H30B H 0.5207 0.0850 0.3019 0.019 Uiso 1 1 calc R . .
C31 C 0.6412(2) 0.05736(18) 0.21589(11) 0.0153(5) Uani 1 1 d . . .
H31A H 0.5683 0.0817 0.1947 0.018 Uiso 1 1 calc R . .
H31B H 0.7165 0.0988 0.2009 0.018 Uiso 1 1 calc R . .
C32 C 0.5763(2) -0.08979(18) 0.37217(11) 0.0162(5) Uani 1 1 d . . .
C33 C 0.4478(2) -0.1109(2) 0.39401(12) 0.0195(6) Uani 1 1 d . . .
C34 C 0.4179(3) -0.1493(2) 0.45623(13) 0.0323(7) Uani 1 1 d . . .
H34 H 0.3321 -0.1665 0.4722 0.039 Uiso 1 1 calc R . .
C35 C 0.5110(3) -0.1628(3) 0.49522(14) 0.0422(9) Uani 1 1 d . . .
H35 H 0.4884 -0.1881 0.5379 0.051 Uiso 1 1 calc R . .
C36 C 0.6373(3) -0.1398(2) 0.47263(13) 0.0356(8) Uani 1 1 d . . .
H36 H 0.7003 -0.1494 0.5001 0.043 Uiso 1 1 calc R . .
C37 C 0.6730(2) -0.1029(2) 0.41042(12) 0.0212(6) Uani 1 1 d . . .
C38 C 0.3447(2) -0.0955(2) 0.35196(12) 0.0205(6) Uani 1 1 d . . .
H38 H 0.3808 -0.0523 0.3143 0.025 Uiso 1 1 calc R . .
C39 C 0.2255(2) -0.0427(2) 0.38550(14) 0.0328(7) Uani 1 1 d . . .
H39A H 0.1786 -0.0879 0.4177 0.049 Uiso 1 1 calc R . .
H39B H 0.1702 -0.0210 0.3541 0.049 Uiso 1 1 calc R . .
H39C H 0.2516 0.0144 0.4062 0.049 Uiso 1 1 calc R . .
C40 C 0.3098(3) -0.1924(2) 0.32684(15) 0.0398(8) Uani 1 1 d . . .
H40A H 0.3867 -0.2227 0.3036 0.060 Uiso 1 1 calc R . .
H40B H 0.2459 -0.1800 0.2981 0.060 Uiso 1 1 calc R . .
H40C H 0.2744 -0.2367 0.3627 0.060 Uiso 1 1 calc R . .
C41 C 0.8113(2) -0.0780(2) 0.38596(12) 0.0218(6) Uani 1 1 d . . .
H41 H 0.8140 -0.0401 0.3441 0.026 Uiso 1 1 calc R . .
C42 C 0.8922(3) -0.1728(2) 0.37468(15) 0.0325(7) Uani 1 1 d . . .
H42A H 0.8921 -0.2107 0.4153 0.049 Uiso 1 1 calc R . .
H42B H 0.9803 -0.1558 0.3568 0.049 Uiso 1 1 calc R . .
H42C H 0.8556 -0.2123 0.3448 0.049 Uiso 1 1 calc R . .
C43 C 0.8682(3) -0.0141(2) 0.43150(14) 0.0294(7) Uani 1 1 d . . .
H43A H 0.8075 0.0390 0.4448 0.044 Uiso 1 1 calc R . .
H43B H 0.9485 0.0141 0.4098 0.044 Uiso 1 1 calc R . .
H43C H 0.8850 -0.0545 0.4691 0.044 Uiso 1 1 calc R . .
C44 C 0.7068(2) -0.08657(18) 0.14180(11) 0.0159(5) Uani 1 1 d . . .
C45 C 0.6094(2) -0.1142(2) 0.10860(12) 0.0197(6) Uani 1 1 d . . .
C46 C 0.6471(2) -0.1564(2) 0.05019(13) 0.0306(7) Uani 1 1 d . . .
H46 H 0.5838 -0.1781 0.0269 0.037 Uiso 1 1 calc R . .
C47 C 0.7753(2) -0.1672(2) 0.02576(13) 0.0321(7) Uani 1 1 d . . .
H47 H 0.7993 -0.1960 -0.0141 0.039 Uiso 1 1 calc R . .
C48 C 0.8685(2) -0.1364(2) 0.05903(13) 0.0281(7) Uani 1 1 d . . .
H48 H 0.9561 -0.1436 0.0414 0.034 Uiso 1 1 calc R . .
C49 C 0.8370(2) -0.0951(2) 0.11776(12) 0.0197(6) Uani 1 1 d . . .
C50 C 0.4682(2) -0.0972(2) 0.13192(12) 0.0212(6) Uani 1 1 d . . .
H50 H 0.4604 -0.0647 0.1735 0.025 Uiso 1 1 calc R . .
C51 C 0.3952(2) -0.1931(2) 0.14322(14) 0.0299(7) Uani 1 1 d . . .
H51A H 0.4033 -0.2272 0.1033 0.045 Uiso 1 1 calc R . .
H51B H 0.3045 -0.1789 0.1581 0.045 Uiso 1 1 calc R . .
H51C H 0.4307 -0.2350 0.1756 0.045 Uiso 1 1 calc R . .
C52 C 0.4126(2) -0.0270(2) 0.08429(13) 0.0297(7) Uani 1 1 d . . .
H52A H 0.4613 0.0340 0.0786 0.045 Uiso 1 1 calc R . .
H52B H 0.3228 -0.0121 0.1004 0.045 Uiso 1 1 calc R . .
H52C H 0.4181 -0.0577 0.0433 0.045 Uiso 1 1 calc R . .
C53 C 0.9398(2) -0.0622(2) 0.15416(13) 0.0231(6) Uani 1 1 d . . .
H53 H 0.9009 -0.0113 0.1837 0.028 Uiso 1 1 calc R . .
C54 C 1.0525(2) -0.0158(2) 0.11013(14) 0.0346(8) Uani 1 1 d . . .
H54A H 1.0999 -0.0666 0.0849 0.052 Uiso 1 1 calc R . .
H54B H 1.1094 0.0144 0.1358 0.052 Uiso 1 1 calc R . .
H54C H 1.0204 0.0346 0.0815 0.052 Uiso 1 1 calc R . .
C55 C 0.9876(3) -0.1469(3) 0.19438(16) 0.0434(9) Uani 1 1 d . . .
H55A H 0.9150 -0.1769 0.2222 0.065 Uiso 1 1 calc R . .
H55B H 1.0480 -0.1222 0.2204 0.065 Uiso 1 1 calc R . .
H55C H 1.0309 -0.1962 0.1664 0.065 Uiso 1 1 calc R . .


_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
W1 N1 1.739(2) . ?
W1 C19 1.886(2) . ?
W1 N2 2.104(2) . ?
W1 Cl2 2.4418(6) . ?
W1 Cl1 2.4458(6) . ?
N1 C1 1.398(3) . ?
C1 C6 1.410(3) . ?
C1 C2 1.421(3) . ?
N2 C13 1.392(4) . ?
N2 C16 1.399(4) . ?
C2 C3 1.394(4) . ?
C2 C7 1.506(4) . ?
C3 C4 1.385(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(4) . ?
C5 H5 0.9500 . ?
C6 C10 1.515(4) . ?
C7 C9 1.529(4) . ?
C7 C8 1.534(4) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.527(4) . ?
C10 C12 1.531(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.382(4) . ?
C13 C17 1.486(5) . ?
C14 C15 1.367(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(4) . ?
C15 H15 0.9500 . ?
C16 C18 1.482(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.516(3) . ?
C19 H19 0.952(10) . ?
C20 C23 1.534(3) . ?
C20 C22 1.540(4) . ?
C20 C21 1.544(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.377(4) . ?
C23 C24 1.385(4) . ?
C24 C25 1.382(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.369(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.367(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
N3 C29 1.311(3) . ?
N3 C32 1.439(3) . ?
N3 C30 1.481(3) . ?
N4 C29 1.309(3) . ?
N4 C44 1.444(3) . ?
N4 C31 1.491(3) . ?
C29 H29 0.949(10) . ?
C30 C31 1.542(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C37 1.398(3) . ?
C32 C33 1.399(3) . ?
C33 C34 1.389(3) . ?
C33 C38 1.510(3) . ?
C34 C35 1.378(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(4) . ?
C36 H36 0.9500 . ?
C37 C41 1.517(3) . ?
C38 C40 1.524(4) . ?
C38 C39 1.534(4) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C43 1.531(4) . ?
C41 C42 1.540(4) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C49 1.398(3) . ?
C44 C45 1.400(3) . ?
C45 C46 1.396(3) . ?
C45 C50 1.515(3) . ?
C46 C47 1.384(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.379(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.388(3) . ?
C48 H48 0.9500 . ?
C49 C53 1.512(3) . ?
C50 C51 1.524(4) . ?
C50 C52 1.525(4) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C55 1.519(4) . ?
C53 C54 1.528(4) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 W1 C19 100.61(10) . . ?
N1 W1 N2 93.24(9) . . ?
C19 W1 N2 104.16(9) . . ?
N1 W1 Cl2 95.26(6) . . ?
C19 W1 Cl2 97.01(7) . . ?
N2 W1 Cl2 155.30(6) . . ?
N1 W1 Cl1 150.37(7) . . ?
C19 W1 Cl1 109.02(7) . . ?
N2 W1 Cl1 79.51(6) . . ?
Cl2 W1 Cl1 81.68(2) . . ?
C1 N1 W1 171.99(17) . . ?
N1 C1 C6 119.7(2) . . ?
N1 C1 C2 119.0(2) . . ?
C6 C1 C2 121.4(2) . . ?
C13 N2 C16 107.2(2) . . ?
C13 N2 W1 120.4(2) . . ?
C16 N2 W1 131.9(2) . . ?
C3 C2 C1 117.2(2) . . ?
C3 C2 C7 120.1(2) . . ?
C1 C2 C7 122.6(2) . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 118.4(2) . . ?
C5 C6 C10 120.6(2) . . ?
C1 C6 C10 121.0(2) . . ?
C2 C7 C9 111.5(2) . . ?
C2 C7 C8 111.9(2) . . ?
C9 C7 C8 110.0(2) . . ?
C2 C7 H7 107.8 . . ?
C9 C7 H7 107.8 . . ?
C8 C7 H7 107.8 . . ?
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 109.9(2) . . ?
C6 C10 C12 112.6(2) . . ?
C11 C10 C12 111.5(2) . . ?
C6 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
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 N2 107.4(3) . . ?
C14 C13 C17 130.6(3) . . ?
N2 C13 C17 121.9(3) . . ?
C15 C14 C13 109.1(3) . . ?
C15 C14 H14 125.4 . . ?
C13 C14 H14 125.4 . . ?
C14 C15 C16 108.1(3) . . ?
C14 C15 H15 126.0 . . ?
C16 C15 H15 126.0 . . ?
C15 C16 N2 108.2(3) . . ?
C15 C16 C18 128.4(3) . . ?
N2 C16 C18 123.3(3) . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 W1 142.41(18) . . ?
C20 C19 H19 115.8(15) . . ?
W1 C19 H19 101.4(15) . . ?
C19 C20 C23 110.5(2) . . ?
C19 C20 C22 110.9(2) . . ?
C23 C20 C22 106.3(2) . . ?
C19 C20 C21 108.4(2) . . ?
C23 C20 C21 111.6(2) . . ?
C22 C20 C21 109.1(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 117.4(2) . . ?
C28 C23 C20 120.0(2) . . ?
C24 C23 C20 122.4(2) . . ?
C25 C24 C23 121.5(3) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 119.1(3) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 120.7(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C23 C28 C27 121.0(3) . . ?
C23 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C29 N3 C32 126.1(2) . . ?
C29 N3 C30 110.27(19) . . ?
C32 N3 C30 123.65(19) . . ?
C29 N4 C44 125.0(2) . . ?
C29 N4 C31 110.20(19) . . ?
C44 N4 C31 124.47(19) . . ?
N4 C29 N3 113.9(2) . . ?
N4 C29 H29 122.4(15) . . ?
N3 C29 H29 123.6(15) . . ?
N3 C30 C31 102.96(18) . . ?
N3 C30 H30A 111.2 . . ?
C31 C30 H30A 111.2 . . ?
N3 C30 H30B 111.2 . . ?
C31 C30 H30B 111.2 . . ?
H30A C30 H30B 109.1 . . ?
N4 C31 C30 102.32(18) . . ?
N4 C31 H31A 111.3 . . ?
C30 C31 H31A 111.3 . . ?
N4 C31 H31B 111.3 . . ?
C30 C31 H31B 111.3 . . ?
H31A C31 H31B 109.2 . . ?
C37 C32 C33 123.1(2) . . ?
C37 C32 N3 118.9(2) . . ?
C33 C32 N3 118.0(2) . . ?
C34 C33 C32 117.2(2) . . ?
C34 C33 C38 120.5(2) . . ?
C32 C33 C38 122.2(2) . . ?
C35 C34 C33 121.0(2) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 120.5(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C37 120.9(3) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C32 117.2(2) . . ?
C36 C37 C41 120.7(2) . . ?
C32 C37 C41 122.1(2) . . ?
C33 C38 C40 111.1(2) . . ?
C33 C38 C39 112.4(2) . . ?
C40 C38 C39 111.1(2) . . ?
C33 C38 H38 107.3 . . ?
C40 C38 H38 107.3 . . ?
C39 C38 H38 107.3 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 C43 111.8(2) . . ?
C37 C41 C42 110.2(2) . . ?
C43 C41 C42 110.4(2) . . ?
C37 C41 H41 108.1 . . ?
C43 C41 H41 108.1 . . ?
C42 C41 H41 108.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C44 C45 123.2(2) . . ?
C49 C44 N4 118.5(2) . . ?
C45 C44 N4 118.3(2) . . ?
C46 C45 C44 117.0(2) . . ?
C46 C45 C50 119.6(2) . . ?
C44 C45 C50 123.4(2) . . ?
C47 C46 C45 120.9(2) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C48 C47 C46 120.3(2) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C49 121.4(2) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C48 C49 C44 117.1(2) . . ?
C48 C49 C53 121.1(2) . . ?
C44 C49 C53 121.9(2) . . ?
C45 C50 C51 112.1(2) . . ?
C45 C50 C52 108.9(2) . . ?
C51 C50 C52 111.7(2) . . ?
C45 C50 H50 108.0 . . ?
C51 C50 H50 108.0 . . ?
C52 C50 H50 108.0 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 C55 111.3(2) . . ?
C49 C53 C54 112.2(2) . . ?
C55 C53 C54 109.7(2) . . ?
C49 C53 H53 107.8 . . ?
C55 C53 H53 107.8 . . ?
C54 C53 H53 107.8 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 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
C19 W1 N1 C1 -145.2(13) . . . . ?
N2 W1 N1 C1 -40.1(13) . . . . ?
Cl2 W1 N1 C1 116.7(13) . . . . ?
Cl1 W1 N1 C1 34.2(13) . . . . ?
W1 N1 C1 C6 -89.7(13) . . . . ?
W1 N1 C1 C2 89.6(13) . . . . ?
N1 W1 N2 C13 61.9(2) . . . . ?
C19 W1 N2 C13 163.7(2) . . . . ?
Cl2 W1 N2 C13 -48.1(3) . . . . ?
Cl1 W1 N2 C13 -89.1(2) . . . . ?
N1 W1 N2 C16 -127.8(2) . . . . ?
C19 W1 N2 C16 -26.0(3) . . . . ?
Cl2 W1 N2 C16 122.1(2) . . . . ?
Cl1 W1 N2 C16 81.1(2) . . . . ?
N1 C1 C2 C3 178.0(2) . . . . ?
C6 C1 C2 C3 -2.7(4) . . . . ?
N1 C1 C2 C7 -4.2(4) . . . . ?
C6 C1 C2 C7 175.2(2) . . . . ?
C1 C2 C3 C4 1.1(4) . . . . ?
C7 C2 C3 C4 -176.8(3) . . . . ?
C2 C3 C4 C5 1.2(5) . . . . ?
C3 C4 C5 C6 -2.1(5) . . . . ?
C4 C5 C6 C1 0.6(4) . . . . ?
C4 C5 C6 C10 -178.2(3) . . . . ?
N1 C1 C6 C5 -178.8(2) . . . . ?
C2 C1 C6 C5 1.8(4) . . . . ?
N1 C1 C6 C10 -0.1(4) . . . . ?
C2 C1 C6 C10 -179.4(2) . . . . ?
C3 C2 C7 C9 73.2(3) . . . . ?
C1 C2 C7 C9 -104.6(3) . . . . ?
C3 C2 C7 C8 -50.5(3) . . . . ?
C1 C2 C7 C8 131.8(3) . . . . ?
C5 C6 C10 C11 77.8(3) . . . . ?
C1 C6 C10 C11 -100.9(3) . . . . ?
C5 C6 C10 C12 -47.2(3) . . . . ?
C1 C6 C10 C12 134.1(3) . . . . ?
C16 N2 C13 C14 1.4(3) . . . . ?
W1 N2 C13 C14 173.77(19) . . . . ?
C16 N2 C13 C17 -175.2(3) . . . . ?
W1 N2 C13 C17 -2.8(4) . . . . ?
N2 C13 C14 C15 -0.2(4) . . . . ?
C17 C13 C14 C15 176.0(3) . . . . ?
C13 C14 C15 C16 -1.1(4) . . . . ?
C14 C15 C16 N2 2.0(4) . . . . ?
C14 C15 C16 C18 -175.0(3) . . . . ?
C13 N2 C16 C15 -2.1(3) . . . . ?
W1 N2 C16 C15 -173.3(2) . . . . ?
C13 N2 C16 C18 175.1(3) . . . . ?
W1 N2 C16 C18 3.9(5) . . . . ?
N1 W1 C19 C20 -9.5(3) . . . . ?
N2 W1 C19 C20 -105.6(3) . . . . ?
Cl2 W1 C19 C20 87.3(3) . . . . ?
Cl1 W1 C19 C20 170.8(3) . . . . ?
W1 C19 C20 C23 -132.2(3) . . . . ?
W1 C19 C20 C22 -14.6(4) . . . . ?
W1 C19 C20 C21 105.2(3) . . . . ?
C19 C20 C23 C28 42.5(3) . . . . ?
C22 C20 C23 C28 -77.8(3) . . . . ?
C21 C20 C23 C28 163.2(2) . . . . ?
C19 C20 C23 C24 -141.0(3) . . . . ?
C22 C20 C23 C24 98.6(3) . . . . ?
C21 C20 C23 C24 -20.3(4) . . . . ?
C28 C23 C24 C25 1.7(5) . . . . ?
C20 C23 C24 C25 -174.8(3) . . . . ?
C23 C24 C25 C26 -0.7(5) . . . . ?
C24 C25 C26 C27 -1.1(5) . . . . ?
C25 C26 C27 C28 2.0(4) . . . . ?
C24 C23 C28 C27 -0.8(4) . . . . ?
C20 C23 C28 C27 175.8(2) . . . . ?
C26 C27 C28 C23 -1.0(4) . . . . ?
C44 N4 C29 N3 -176.42(19) . . . . ?
C31 N4 C29 N3 -2.9(3) . . . . ?
C32 N3 C29 N4 180.0(2) . . . . ?
C30 N3 C29 N4 -0.9(3) . . . . ?
C29 N3 C30 C31 4.1(2) . . . . ?
C32 N3 C30 C31 -176.8(2) . . . . ?
C29 N4 C31 C30 5.2(2) . . . . ?
C44 N4 C31 C30 178.72(19) . . . . ?
N3 C30 C31 N4 -5.3(2) . . . . ?
C29 N3 C32 C37 88.6(3) . . . . ?
C30 N3 C32 C37 -90.4(3) . . . . ?
C29 N3 C32 C33 -92.8(3) . . . . ?
C30 N3 C32 C33 88.2(3) . . . . ?
C37 C32 C33 C34 -1.9(4) . . . . ?
N3 C32 C33 C34 179.5(2) . . . . ?
C37 C32 C33 C38 179.6(3) . . . . ?
N3 C32 C33 C38 1.1(4) . . . . ?
C32 C33 C34 C35 2.1(5) . . . . ?
C38 C33 C34 C35 -179.4(3) . . . . ?
C33 C34 C35 C36 -1.1(5) . . . . ?
C34 C35 C36 C37 -0.1(5) . . . . ?
C35 C36 C37 C32 0.3(5) . . . . ?
C35 C36 C37 C41 -179.9(3) . . . . ?
C33 C32 C37 C36 0.8(4) . . . . ?
N3 C32 C37 C36 179.3(3) . . . . ?
C33 C32 C37 C41 -179.0(2) . . . . ?
N3 C32 C37 C41 -0.5(4) . . . . ?
C34 C33 C38 C40 -77.2(3) . . . . ?
C32 C33 C38 C40 101.2(3) . . . . ?
C34 C33 C38 C39 48.0(4) . . . . ?
C32 C33 C38 C39 -133.6(3) . . . . ?
C36 C37 C41 C43 -49.6(4) . . . . ?
C32 C37 C41 C43 130.2(3) . . . . ?
C36 C37 C41 C42 73.7(3) . . . . ?
C32 C37 C41 C42 -106.5(3) . . . . ?
C29 N4 C44 C49 -94.5(3) . . . . ?
C31 N4 C44 C49 92.9(3) . . . . ?
C29 N4 C44 C45 85.0(3) . . . . ?
C31 N4 C44 C45 -87.5(3) . . . . ?
C49 C44 C45 C46 3.2(4) . . . . ?
N4 C44 C45 C46 -176.3(2) . . . . ?
C49 C44 C45 C50 -174.7(3) . . . . ?
N4 C44 C45 C50 5.8(4) . . . . ?
C44 C45 C46 C47 -2.1(4) . . . . ?
C50 C45 C46 C47 175.9(3) . . . . ?
C45 C46 C47 C48 0.2(5) . . . . ?
C46 C47 C48 C49 0.7(5) . . . . ?
C47 C48 C49 C44 0.3(4) . . . . ?
C47 C48 C49 C53 179.5(3) . . . . ?
C45 C44 C49 C48 -2.4(4) . . . . ?
N4 C44 C49 C48 177.1(2) . . . . ?
C45 C44 C49 C53 178.5(3) . . . . ?
N4 C44 C49 C53 -2.0(4) . . . . ?
C46 C45 C50 C51 63.0(3) . . . . ?
C44 C45 C50 C51 -119.2(3) . . . . ?
C46 C45 C50 C52 -61.2(3) . . . . ?
C44 C45 C50 C52 116.6(3) . . . . ?
C48 C49 C53 C55 -85.5(3) . . . . ?
C44 C49 C53 C55 93.6(3) . . . . ?
C48 C49 C53 C54 38.0(4) . . . . ?
C44 C49 C53 C54 -142.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        28.40
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.096


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.775 641 170 ' '
_platon_squeeze_details          
;
;

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

data_buch135
_database_code_depnum_ccdc_archive 'CCDC 1456764'
_audit_update_record             
;
2016-03-01 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 complex 2 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H45 Cl N3 W, C21 H27 N2, 3.5(C H2 Cl2)'
_chemical_formula_sum            'C58.50 H79 Cl8 N5 W'
_chemical_formula_weight         1319.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_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                   21.6865(19)
_cell_length_b                   18.8737(16)
_cell_length_c                   16.1005(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.667(3)
_cell_angle_gamma                90.00
_cell_volume                     6313.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10236
_cell_measurement_theta_min      1.71
_cell_measurement_theta_max      26.50

_exptl_crystal_description       plates
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2700
_exptl_absorpt_coefficient_mu    2.208
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.3395
_exptl_absorpt_correction_T_max  0.7825
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  Triumph
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            55336
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         26.50
_reflns_number_total             13040
_reflns_number_gt                10236
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEXII Software Suite, 2008'
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 1991)'
_computing_publication_material  ?

_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)+(0.0842P)²+48.3421P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13040
_refine_ls_number_parameters     682
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.1608
_refine_ls_wR_factor_gt          0.1458
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.288117(11) 0.514263(11) 0.114105(14) 0.01581(9) Uani 1 1 d . . .
Cl1 Cl 0.30336(7) 0.63909(7) 0.07722(9) 0.0224(3) Uani 1 1 d . . .
N1 N 0.2449(2) 0.4375(3) 0.1272(3) 0.0176(10) Uani 1 1 d . . .
C1 C 0.2094(3) 0.3782(3) 0.1362(4) 0.0194(12) Uani 1 1 d . . .
N2 N 0.2687(3) 0.5073(3) -0.0234(3) 0.0221(11) Uani 1 1 d . . .
C2 C 0.1874(3) 0.3712(3) 0.2113(4) 0.0242(13) Uani 1 1 d . . .
N3 N 0.2797(2) 0.5667(3) 0.2289(3) 0.0196(10) Uani 1 1 d . . .
C3 C 0.1530(3) 0.3106(3) 0.2193(4) 0.0292(14) Uani 1 1 d . . .
H3 H 0.1375 0.3057 0.2686 0.035 Uiso 1 1 calc R . .
C4 C 0.1405(3) 0.2569(3) 0.1574(5) 0.0323(15) Uani 1 1 d . . .
H4 H 0.1174 0.2157 0.1645 0.039 Uiso 1 1 calc R . .
C5 C 0.1626(3) 0.2649(4) 0.0846(5) 0.0323(15) Uani 1 1 d . . .
H5 H 0.1541 0.2286 0.0421 0.039 Uiso 1 1 calc R . .
C6 C 0.1969(3) 0.3246(3) 0.0726(4) 0.0244(13) Uani 1 1 d . . .
C7 C 0.2002(3) 0.4274(4) 0.2807(4) 0.0264(13) Uani 1 1 d . . .
H7 H 0.2226 0.4676 0.2612 0.032 Uiso 1 1 calc R . .
C8 C 0.2446(4) 0.3999(5) 0.3665(5) 0.046(2) Uani 1 1 d . . .
H8A H 0.2219 0.3639 0.3904 0.070 Uiso 1 1 calc R . .
H8B H 0.2570 0.4393 0.4076 0.070 Uiso 1 1 calc R . .
H8C H 0.2832 0.3790 0.3564 0.070 Uiso 1 1 calc R . .
C9 C 0.1377(4) 0.4563(5) 0.2939(5) 0.0415(18) Uani 1 1 d . . .
H9A H 0.1099 0.4742 0.2386 0.062 Uiso 1 1 calc R . .
H9B H 0.1477 0.4949 0.3363 0.062 Uiso 1 1 calc R . .
H9C H 0.1153 0.4183 0.3151 0.062 Uiso 1 1 calc R . .
C10 C 0.2211(3) 0.3280(3) -0.0079(4) 0.0262(13) Uani 1 1 d . . .
H10 H 0.2411 0.3755 -0.0096 0.031 Uiso 1 1 calc R . .
C11 C 0.2723(3) 0.2708(4) -0.0027(5) 0.0319(15) Uani 1 1 d . . .
H11A H 0.3072 0.2767 0.0511 0.048 Uiso 1 1 calc R . .
H11B H 0.2895 0.2754 -0.0524 0.048 Uiso 1 1 calc R . .
H11C H 0.2528 0.2239 -0.0034 0.048 Uiso 1 1 calc R . .
C12 C 0.1654(4) 0.3186(4) -0.0910(4) 0.0347(16) Uani 1 1 d . . .
H12A H 0.1475 0.2708 -0.0924 0.052 Uiso 1 1 calc R . .
H12B H 0.1813 0.3255 -0.1416 0.052 Uiso 1 1 calc R . .
H12C H 0.1318 0.3537 -0.0921 0.052 Uiso 1 1 calc R . .
C13 C 0.3738(3) 0.4792(3) 0.1531(4) 0.0155(11) Uani 1 1 d . . .
H13 H 0.4022 0.5172 0.1511 0.019 Uiso 1 1 calc R . .
C14 C 0.4145(3) 0.4138(3) 0.1862(4) 0.0182(11) Uani 1 1 d . . .
C15 C 0.3769(3) 0.3600(3) 0.2237(4) 0.0270(14) Uani 1 1 d . . .
H15A H 0.3624 0.3825 0.2697 0.041 Uiso 1 1 calc R . .
H15B H 0.4047 0.3197 0.2477 0.041 Uiso 1 1 calc R . .
H15C H 0.3394 0.3435 0.1777 0.041 Uiso 1 1 calc R . .
C16 C 0.4322(3) 0.3763(3) 0.1102(4) 0.0260(13) Uani 1 1 d . . .
H16A H 0.3928 0.3645 0.0646 0.039 Uiso 1 1 calc R . .
H16B H 0.4563 0.3329 0.1314 0.039 Uiso 1 1 calc R . .
H16C H 0.4588 0.4081 0.0866 0.039 Uiso 1 1 calc R . .
C17 C 0.4777(3) 0.4373(3) 0.2529(4) 0.0201(12) Uani 1 1 d . . .
C18 C 0.4965(3) 0.4127(3) 0.3377(4) 0.0253(13) Uani 1 1 d . . .
H18 H 0.4702 0.3795 0.3560 0.030 Uiso 1 1 calc R . .
C19 C 0.5536(3) 0.4363(4) 0.3963(5) 0.0328(15) Uani 1 1 d . . .
H19 H 0.5654 0.4198 0.4545 0.039 Uiso 1 1 calc R . .
C20 C 0.5929(4) 0.4832(4) 0.3700(5) 0.0354(17) Uani 1 1 d . . .
H20 H 0.6318 0.4987 0.4101 0.042 Uiso 1 1 calc R . .
C21 C 0.5759(3) 0.5081(3) 0.2854(5) 0.0289(15) Uani 1 1 d . . .
H21 H 0.6031 0.5403 0.2671 0.035 Uiso 1 1 calc R . .
C22 C 0.5178(3) 0.4851(3) 0.2272(4) 0.0243(13) Uani 1 1 d . . .
H22 H 0.5057 0.5023 0.1693 0.029 Uiso 1 1 calc R . .
C23 C 0.2076(4) 0.4999(4) -0.0796(4) 0.0288(14) Uani 1 1 d . . .
C24 C 0.2107(4) 0.4940(4) -0.1631(4) 0.0377(18) Uani 1 1 d . . .
H24 H 0.1755 0.4877 -0.2136 0.045 Uiso 1 1 calc R . .
C25 C 0.2761(4) 0.4992(4) -0.1599(5) 0.0398(19) Uani 1 1 d . . .
H25 H 0.2932 0.4969 -0.2080 0.048 Uiso 1 1 calc R . .
C26 C 0.3105(4) 0.5080(3) -0.0753(4) 0.0287(15) Uani 1 1 d . . .
C27 C 0.1478(4) 0.5029(4) -0.0499(5) 0.0330(16) Uani 1 1 d . . .
H27A H 0.1453 0.5490 -0.0230 0.050 Uiso 1 1 calc R . .
H27B H 0.1493 0.4651 -0.0075 0.050 Uiso 1 1 calc R . .
H27C H 0.1097 0.4964 -0.0998 0.050 Uiso 1 1 calc R . .
C28 C 0.3808(4) 0.5195(4) -0.0417(5) 0.0321(16) Uani 1 1 d . . .
H28A H 0.3990 0.5255 -0.0904 0.048 Uiso 1 1 calc R . .
H28B H 0.4008 0.4784 -0.0071 0.048 Uiso 1 1 calc R . .
H28C H 0.3892 0.5621 -0.0054 0.048 Uiso 1 1 calc R . .
C29 C 0.2204(3) 0.5983(3) 0.2280(4) 0.0234(13) Uani 1 1 d . . .
C30 C 0.2242(3) 0.6207(3) 0.3113(4) 0.0271(14) Uani 1 1 d . . .
H30 H 0.1911 0.6434 0.3293 0.032 Uiso 1 1 calc R . .
C31 C 0.2864(3) 0.6036(3) 0.3645(4) 0.0262(13) Uani 1 1 d . . .
H31 H 0.3028 0.6126 0.4249 0.031 Uiso 1 1 calc R . .
C32 C 0.3193(3) 0.5709(3) 0.3123(4) 0.0207(12) Uani 1 1 d . . .
C33 C 0.1644(3) 0.6022(4) 0.1495(4) 0.0291(14) Uani 1 1 d . . .
H33A H 0.1297 0.6289 0.1627 0.044 Uiso 1 1 calc R . .
H33B H 0.1494 0.5541 0.1310 0.044 Uiso 1 1 calc R . .
H33C H 0.1772 0.6259 0.1029 0.044 Uiso 1 1 calc R . .
C34 C 0.3862(3) 0.5439(3) 0.3398(4) 0.0255(13) Uani 1 1 d . . .
H34A H 0.3857 0.4922 0.3452 0.038 Uiso 1 1 calc R . .
H34B H 0.4092 0.5647 0.3959 0.038 Uiso 1 1 calc R . .
H34C H 0.4081 0.5569 0.2964 0.038 Uiso 1 1 calc R . .
N4 N 0.6312(2) 0.2679(3) 0.2344(3) 0.0209(10) Uani 1 1 d . . .
N5 N 0.7312(2) 0.2982(3) 0.3019(3) 0.0209(10) Uani 1 1 d . . .
C35 C 0.6917(3) 0.2492(3) 0.2576(4) 0.0200(12) Uani 1 1 d . . .
H35 H 0.7060 0.2043 0.2440 0.024 Uiso 1 1 calc R . .
C36 C 0.6258(3) 0.3438(4) 0.2576(5) 0.0374(17) Uani 1 1 d . . .
H36A H 0.5931 0.3503 0.2889 0.045 Uiso 1 1 calc R . .
H36B H 0.6150 0.3744 0.2054 0.045 Uiso 1 1 calc R . .
C37 C 0.6943(3) 0.3595(4) 0.3169(5) 0.0326(15) Uani 1 1 d . . .
H37A H 0.7113 0.4042 0.2999 0.039 Uiso 1 1 calc R . .
H37B H 0.6947 0.3626 0.3784 0.039 Uiso 1 1 calc R . .
C38 C 0.5765(3) 0.2332(3) 0.1775(3) 0.0179(11) Uani 1 1 d . . .
C39 C 0.5296(3) 0.2043(3) 0.2113(4) 0.0207(12) Uani 1 1 d . . .
C40 C 0.4746(3) 0.1763(3) 0.1537(4) 0.0216(12) Uani 1 1 d . . .
H40 H 0.4428 0.1554 0.1759 0.026 Uiso 1 1 calc R . .
C41 C 0.4646(3) 0.1777(3) 0.0638(4) 0.0220(12) Uani 1 1 d . . .
C42 C 0.5125(3) 0.2075(3) 0.0331(4) 0.0225(12) Uani 1 1 d . . .
H42 H 0.5065 0.2084 -0.0277 0.027 Uiso 1 1 calc R . .
C43 C 0.5687(3) 0.2361(3) 0.0873(4) 0.0221(12) Uani 1 1 d . . .
C44 C 0.5380(3) 0.2035(4) 0.3076(4) 0.0271(14) Uani 1 1 d . . .
H44A H 0.5368 0.2522 0.3283 0.041 Uiso 1 1 calc R . .
H44B H 0.5795 0.1819 0.3376 0.041 Uiso 1 1 calc R . .
H44C H 0.5031 0.1760 0.3195 0.041 Uiso 1 1 calc R . .
C45 C 0.4045(3) 0.1466(4) 0.0031(4) 0.0284(14) Uani 1 1 d . . .
H45A H 0.3899 0.1767 -0.0484 0.043 Uiso 1 1 calc R . .
H45B H 0.3708 0.1440 0.0325 0.043 Uiso 1 1 calc R . .
H45C H 0.4137 0.0990 -0.0143 0.043 Uiso 1 1 calc R . .
C46 C 0.6193(3) 0.2687(4) 0.0513(4) 0.0290(14) Uani 1 1 d . . .
H46A H 0.6564 0.2368 0.0620 0.044 Uiso 1 1 calc R . .
H46B H 0.6329 0.3143 0.0798 0.044 Uiso 1 1 calc R . .
H46C H 0.6013 0.2761 -0.0112 0.044 Uiso 1 1 calc R . .
C47 C 0.8009(3) 0.2991(3) 0.3233(4) 0.0224(12) Uani 1 1 d . . .
C48 C 0.8372(3) 0.2930(3) 0.4090(4) 0.0282(14) Uani 1 1 d . . .
C49 C 0.9043(3) 0.2970(4) 0.4272(5) 0.0333(15) Uani 1 1 d . . .
H49 H 0.9302 0.2934 0.4857 0.040 Uiso 1 1 calc R . .
C50 C 0.9339(3) 0.3062(4) 0.3622(5) 0.0389(17) Uani 1 1 d . . .
C51 C 0.8951(4) 0.3135(4) 0.2775(5) 0.0400(18) Uani 1 1 d . . .
H51 H 0.9150 0.3210 0.2328 0.048 Uiso 1 1 calc R . .
C52 C 0.8282(3) 0.3103(3) 0.2553(4) 0.0277(14) Uani 1 1 d . . .
C53 C 0.8083(4) 0.2844(4) 0.4832(4) 0.0370(17) Uani 1 1 d . . .
H53A H 0.7949 0.3309 0.4991 0.056 Uiso 1 1 calc R . .
H53B H 0.8404 0.2639 0.5331 0.056 Uiso 1 1 calc R . .
H53C H 0.7708 0.2530 0.4655 0.056 Uiso 1 1 calc R . .
C54 C 1.0066(4) 0.3081(6) 0.3822(7) 0.063(3) Uani 1 1 d . . .
H54A H 1.0223 0.3554 0.4029 0.094 Uiso 1 1 calc R . .
H54B H 1.0188 0.2971 0.3296 0.094 Uiso 1 1 calc R . .
H54C H 1.0256 0.2730 0.4271 0.094 Uiso 1 1 calc R . .
C55 C 0.7878(3) 0.3200(4) 0.1630(4) 0.0305(15) Uani 1 1 d . . .
H55A H 0.8151 0.3361 0.1277 0.046 Uiso 1 1 calc R . .
H55B H 0.7543 0.3555 0.1608 0.046 Uiso 1 1 calc R . .
H55C H 0.7676 0.2749 0.1402 0.046 Uiso 1 1 calc R . .
C1X C 0.1492(7) 0.5019(6) 0.5879(9) 0.079(4) Uani 1 1 d . . .
H1X1 H 0.1731 0.4808 0.6443 0.095 Uiso 1 1 calc R . .
H1X2 H 0.1281 0.5457 0.6001 0.095 Uiso 1 1 calc R . .
Cl2 Cl 0.20302(18) 0.52371(19) 0.5310(2) 0.0875(10) Uani 1 1 d . . .
Cl3 Cl 0.0921(3) 0.4445(3) 0.5343(4) 0.1507(19) Uani 1 1 d U . .
C2X C 0.2919(4) 0.3300(4) 0.7704(6) 0.049(2) Uani 1 1 d . . .
H2X1 H 0.2677 0.3589 0.8019 0.059 Uiso 1 1 calc R . .
H2X2 H 0.2722 0.2823 0.7614 0.059 Uiso 1 1 calc R . .
Cl4 Cl 0.37226(10) 0.32283(12) 0.83368(16) 0.0533(5) Uani 1 1 d . . .
Cl5 Cl 0.28534(11) 0.36952(13) 0.66841(14) 0.0556(6) Uani 1 1 d . . .
C3X C 0.0278(5) 0.3997(5) 1.0606(6) 0.053(2) Uani 1 1 d . . .
H3X1 H 0.0261 0.4489 1.0813 0.064 Uiso 1 1 calc R . .
H3X2 H 0.0730 0.3835 1.0808 0.064 Uiso 1 1 calc R . .
Cl6 Cl 0.00239(11) 0.39894(15) 0.94837(15) 0.0606(6) Uani 1 1 d . . .
Cl7 Cl -0.02000(13) 0.34512(17) 1.10568(19) 0.0729(8) Uani 1 1 d . . .
C4X C -0.0266(8) 0.4170(10) 0.6564(11) 0.050(4) Uani 0.50 1 d P . .
H4X1 H -0.0711 0.4355 0.6363 0.059 Uiso 0.50 1 calc PR . .
H4X2 H -0.0121 0.4085 0.6042 0.059 Uiso 0.50 1 calc PR . .
Cl8 Cl 0.02153(19) 0.4816(3) 0.7175(3) 0.0564(12) Uani 0.50 1 d P . .
Cl9 Cl -0.0285(4) 0.3390(3) 0.7048(4) 0.0857(19) Uani 0.50 1 d P . .


_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
W1 N1 1.770(5) . ?
W1 C13 1.902(5) . ?
W1 N2 2.136(5) . ?
W1 N3 2.150(5) . ?
W1 Cl1 2.4749(14) . ?
N1 C1 1.391(7) . ?
C1 C6 1.410(9) . ?
C1 C2 1.427(8) . ?
N2 C23 1.380(9) . ?
N2 C26 1.398(8) . ?
C2 C3 1.393(9) . ?
C2 C7 1.507(9) . ?
N3 C32 1.373(7) . ?
N3 C29 1.413(8) . ?
C3 C4 1.393(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(9) . ?
C5 H5 0.9500 . ?
C6 C10 1.532(9) . ?
C7 C8 1.530(10) . ?
C7 C9 1.531(10) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.533(9) . ?
C10 C12 1.534(9) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.523(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.529(8) . ?
C14 C17 1.546(8) . ?
C14 C16 1.554(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.387(9) . ?
C17 C22 1.395(9) . ?
C18 C19 1.397(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.406(10) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.370(10) . ?
C23 C27 1.508(11) . ?
C24 C25 1.407(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.363(10) . ?
C25 H25 0.9500 . ?
C26 C28 1.481(11) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.386(9) . ?
C29 C33 1.483(9) . ?
C30 C31 1.411(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(8) . ?
C31 H31 0.9500 . ?
C32 C34 1.483(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N4 C35 1.304(8) . ?
N4 C38 1.432(8) . ?
N4 C36 1.493(8) . ?
N5 C35 1.321(8) . ?
N5 C47 1.451(8) . ?
N5 C37 1.468(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.545(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.396(8) . ?
C38 C43 1.413(8) . ?
C39 C40 1.388(9) . ?
C39 C44 1.509(8) . ?
C40 C41 1.400(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.391(9) . ?
C41 C45 1.506(9) . ?
C42 C43 1.388(9) . ?
C42 H42 0.9500 . ?
C43 C46 1.511(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.384(9) . ?
C47 C52 1.400(9) . ?
C48 C49 1.402(10) . ?
C48 C53 1.508(9) . ?
C49 C50 1.387(11) . ?
C49 H49 0.9500 . ?
C50 C51 1.390(11) . ?
C50 C54 1.516(11) . ?
C51 C52 1.393(10) . ?
C51 H51 0.9500 . ?
C52 C55 1.505(9) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C1X Cl3 1.685(14) . ?
C1X Cl2 1.729(12) . ?
C1X H1X1 0.9900 . ?
C1X H1X2 0.9900 . ?
C2X Cl4 1.754(9) . ?
C2X Cl5 1.772(9) . ?
C2X H2X1 0.9900 . ?
C2X H2X2 0.9900 . ?
C3X Cl6 1.731(9) . ?
C3X Cl7 1.759(9) . ?
C3X H3X1 0.9900 . ?
C3X H3X2 0.9900 . ?
C4X Cl9 1.671(19) . ?
C4X Cl8 1.721(19) . ?
C4X H4X1 0.9900 . ?
C4X H4X2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 W1 C13 100.2(2) . . ?
N1 W1 N2 96.8(2) . . ?
C13 W1 N2 101.8(2) . . ?
N1 W1 N3 95.5(2) . . ?
C13 W1 N3 101.1(2) . . ?
N2 W1 N3 151.56(19) . . ?
N1 W1 Cl1 156.81(16) . . ?
C13 W1 Cl1 103.00(17) . . ?
N2 W1 Cl1 79.08(14) . . ?
N3 W1 Cl1 79.51(13) . . ?
C1 N1 W1 178.4(4) . . ?
N1 C1 C6 119.9(5) . . ?
N1 C1 C2 119.5(5) . . ?
C6 C1 C2 120.6(5) . . ?
C23 N2 C26 106.0(6) . . ?
C23 N2 W1 123.6(4) . . ?
C26 N2 W1 130.5(5) . . ?
C3 C2 C1 118.2(6) . . ?
C3 C2 C7 119.9(6) . . ?
C1 C2 C7 121.9(5) . . ?
C32 N3 C29 107.3(5) . . ?
C32 N3 W1 133.1(4) . . ?
C29 N3 W1 119.1(4) . . ?
C4 C3 C2 122.0(6) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 118.6(6) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C6 C5 C4 122.0(6) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C1 118.5(6) . . ?
C5 C6 C10 118.6(6) . . ?
C1 C6 C10 122.9(5) . . ?
C2 C7 C8 111.4(6) . . ?
C2 C7 C9 111.8(6) . . ?
C8 C7 C9 110.4(6) . . ?
C2 C7 H7 107.7 . . ?
C8 C7 H7 107.7 . . ?
C9 C7 H7 107.7 . . ?
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 110.0(5) . . ?
C6 C10 C12 110.9(5) . . ?
C11 C10 C12 110.1(5) . . ?
C6 C10 H10 108.6 . . ?
C11 C10 H10 108.6 . . ?
C12 C10 H10 108.6 . . ?
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 . . ?
C14 C13 W1 144.2(4) . . ?
C14 C13 H13 107.9 . . ?
W1 C13 H13 107.9 . . ?
C13 C14 C15 110.8(5) . . ?
C13 C14 C17 108.6(5) . . ?
C15 C14 C17 112.6(5) . . ?
C13 C14 C16 110.0(5) . . ?
C15 C14 C16 106.9(5) . . ?
C17 C14 C16 107.9(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 118.4(6) . . ?
C18 C17 C14 122.6(5) . . ?
C22 C17 C14 118.9(5) . . ?
C17 C18 C19 120.7(6) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 120.2(7) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.4(7) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 119.0(6) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C17 C22 C21 121.2(6) . . ?
C17 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 N2 110.1(7) . . ?
C24 C23 C27 127.1(7) . . ?
N2 C23 C27 122.7(6) . . ?
C23 C24 C25 106.9(7) . . ?
C23 C24 H24 126.6 . . ?
C25 C24 H24 126.6 . . ?
C26 C25 C24 107.6(6) . . ?
C26 C25 H25 126.2 . . ?
C24 C25 H25 126.2 . . ?
C25 C26 N2 109.4(7) . . ?
C25 C26 C28 126.5(7) . . ?
N2 C26 C28 124.1(6) . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N3 108.5(6) . . ?
C30 C29 C33 128.1(6) . . ?
N3 C29 C33 123.3(5) . . ?
C29 C30 C31 107.4(6) . . ?
C29 C30 H30 126.3 . . ?
C31 C30 H30 126.3 . . ?
C32 C31 C30 107.5(5) . . ?
C32 C31 H31 126.3 . . ?
C30 C31 H31 126.3 . . ?
N3 C32 C31 109.3(5) . . ?
N3 C32 C34 123.8(5) . . ?
C31 C32 C34 126.9(5) . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 N4 C38 129.8(5) . . ?
C35 N4 C36 109.4(5) . . ?
C38 N4 C36 119.3(5) . . ?
C35 N5 C47 127.4(5) . . ?
C35 N5 C37 109.8(5) . . ?
C47 N5 C37 122.2(5) . . ?
N4 C35 N5 114.2(5) . . ?
N4 C35 H35 122.9 . . ?
N5 C35 H35 122.9 . . ?
N4 C36 C37 102.1(5) . . ?
N4 C36 H36A 111.4 . . ?
C37 C36 H36A 111.4 . . ?
N4 C36 H36B 111.4 . . ?
C37 C36 H36B 111.4 . . ?
H36A C36 H36B 109.2 . . ?
N5 C37 C36 102.7(5) . . ?
N5 C37 H37A 111.2 . . ?
C36 C37 H37A 111.2 . . ?
N5 C37 H37B 111.2 . . ?
C36 C37 H37B 111.2 . . ?
H37A C37 H37B 109.1 . . ?
C39 C38 C43 122.0(5) . . ?
C39 C38 N4 119.5(5) . . ?
C43 C38 N4 118.2(5) . . ?
C40 C39 C38 118.0(5) . . ?
C40 C39 C44 120.7(5) . . ?
C38 C39 C44 121.2(5) . . ?
C39 C40 C41 122.2(6) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 H40 118.9 . . ?
C42 C41 C40 117.7(6) . . ?
C42 C41 C45 121.5(5) . . ?
C40 C41 C45 120.8(6) . . ?
C43 C42 C41 123.0(5) . . ?
C43 C42 H42 118.5 . . ?
C41 C42 H42 118.5 . . ?
C42 C43 C38 117.1(5) . . ?
C42 C43 C46 121.3(5) . . ?
C38 C43 C46 121.6(5) . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C52 123.1(6) . . ?
C48 C47 N5 119.4(5) . . ?
C52 C47 N5 117.4(6) . . ?
C47 C48 C49 117.6(6) . . ?
C47 C48 C53 123.5(6) . . ?
C49 C48 C53 118.9(6) . . ?
C50 C49 C48 121.7(6) . . ?
C50 C49 H49 119.1 . . ?
C48 C49 H49 119.1 . . ?
C49 C50 C51 118.2(7) . . ?
C49 C50 C54 121.4(7) . . ?
C51 C50 C54 120.5(7) . . ?
C50 C51 C52 122.7(7) . . ?
C50 C51 H51 118.6 . . ?
C52 C51 H51 118.6 . . ?
C51 C52 C47 116.6(6) . . ?
C51 C52 C55 121.1(6) . . ?
C47 C52 C55 122.3(6) . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54A 109.5 . . ?
C50 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C50 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Cl3 C1X Cl2 113.0(8) . . ?
Cl3 C1X H1X1 109.0 . . ?
Cl2 C1X H1X1 109.0 . . ?
Cl3 C1X H1X2 109.0 . . ?
Cl2 C1X H1X2 109.0 . . ?
H1X1 C1X H1X2 107.8 . . ?
Cl4 C2X Cl5 111.9(4) . . ?
Cl4 C2X H2X1 109.2 . . ?
Cl5 C2X H2X1 109.2 . . ?
Cl4 C2X H2X2 109.2 . . ?
Cl5 C2X H2X2 109.2 . . ?
H2X1 C2X H2X2 107.9 . . ?
Cl6 C3X Cl7 112.2(5) . . ?
Cl6 C3X H3X1 109.2 . . ?
Cl7 C3X H3X1 109.2 . . ?
Cl6 C3X H3X2 109.2 . . ?
Cl7 C3X H3X2 109.2 . . ?
H3X1 C3X H3X2 107.9 . . ?
Cl9 C4X Cl8 116.7(11) . . ?
Cl9 C4X H4X1 108.1 . . ?
Cl8 C4X H4X1 108.1 . . ?
Cl9 C4X H4X2 108.1 . . ?
Cl8 C4X H4X2 108.1 . . ?
H4X1 C4X H4X2 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
C13 W1 N1 C1 -170(15) . . . . ?
N2 W1 N1 C1 -67(15) . . . . ?
N3 W1 N1 C1 88(15) . . . . ?
Cl1 W1 N1 C1 12(15) . . . . ?
W1 N1 C1 C6 90(15) . . . . ?
W1 N1 C1 C2 -92(15) . . . . ?
N1 W1 N2 C23 51.9(5) . . . . ?
C13 W1 N2 C23 153.8(5) . . . . ?
N3 W1 N2 C23 -63.2(7) . . . . ?
Cl1 W1 N2 C23 -105.0(5) . . . . ?
N1 W1 N2 C26 -127.4(5) . . . . ?
C13 W1 N2 C26 -25.5(6) . . . . ?
N3 W1 N2 C26 117.5(6) . . . . ?
Cl1 W1 N2 C26 75.7(5) . . . . ?
N1 C1 C2 C3 -178.8(5) . . . . ?
C6 C1 C2 C3 -0.6(9) . . . . ?
N1 C1 C2 C7 1.6(9) . . . . ?
C6 C1 C2 C7 179.8(6) . . . . ?
N1 W1 N3 C32 95.5(5) . . . . ?
C13 W1 N3 C32 -6.1(6) . . . . ?
N2 W1 N3 C32 -149.1(5) . . . . ?
Cl1 W1 N3 C32 -107.4(5) . . . . ?
N1 W1 N3 C29 -75.9(4) . . . . ?
C13 W1 N3 C29 -177.5(4) . . . . ?
N2 W1 N3 C29 39.5(7) . . . . ?
Cl1 W1 N3 C29 81.2(4) . . . . ?
C1 C2 C3 C4 1.0(10) . . . . ?
C7 C2 C3 C4 -179.4(6) . . . . ?
C2 C3 C4 C5 -0.8(10) . . . . ?
C3 C4 C5 C6 0.3(11) . . . . ?
C4 C5 C6 C1 0.1(10) . . . . ?
C4 C5 C6 C10 178.2(6) . . . . ?
N1 C1 C6 C5 178.3(6) . . . . ?
C2 C1 C6 C5 0.1(9) . . . . ?
N1 C1 C6 C10 0.2(9) . . . . ?
C2 C1 C6 C10 -178.0(6) . . . . ?
C3 C2 C7 C8 65.9(8) . . . . ?
C1 C2 C7 C8 -114.4(7) . . . . ?
C3 C2 C7 C9 -58.1(8) . . . . ?
C1 C2 C7 C9 121.5(7) . . . . ?
C5 C6 C10 C11 -66.2(8) . . . . ?
C1 C6 C10 C11 111.9(7) . . . . ?
C5 C6 C10 C12 55.9(8) . . . . ?
C1 C6 C10 C12 -126.1(6) . . . . ?
N1 W1 C13 C14 2.3(7) . . . . ?
N2 W1 C13 C14 -97.0(7) . . . . ?
N3 W1 C13 C14 100.0(7) . . . . ?
Cl1 W1 C13 C14 -178.3(7) . . . . ?
W1 C13 C14 C15 -21.6(9) . . . . ?
W1 C13 C14 C17 -145.8(6) . . . . ?
W1 C13 C14 C16 96.3(7) . . . . ?
C13 C14 C17 C18 121.8(6) . . . . ?
C15 C14 C17 C18 -1.3(8) . . . . ?
C16 C14 C17 C18 -118.9(6) . . . . ?
C13 C14 C17 C22 -58.3(7) . . . . ?
C15 C14 C17 C22 178.5(5) . . . . ?
C16 C14 C17 C22 60.9(7) . . . . ?
C22 C17 C18 C19 1.2(9) . . . . ?
C14 C17 C18 C19 -179.0(5) . . . . ?
C17 C18 C19 C20 -1.4(10) . . . . ?
C18 C19 C20 C21 0.5(10) . . . . ?
C19 C20 C21 C22 0.5(10) . . . . ?
C18 C17 C22 C21 -0.2(9) . . . . ?
C14 C17 C22 C21 -180.0(5) . . . . ?
C20 C21 C22 C17 -0.7(9) . . . . ?
C26 N2 C23 C24 1.9(7) . . . . ?
W1 N2 C23 C24 -177.6(4) . . . . ?
C26 N2 C23 C27 -174.8(6) . . . . ?
W1 N2 C23 C27 5.8(9) . . . . ?
N2 C23 C24 C25 -1.2(8) . . . . ?
C27 C23 C24 C25 175.3(7) . . . . ?
C23 C24 C25 C26 0.0(8) . . . . ?
C24 C25 C26 N2 1.2(8) . . . . ?
C24 C25 C26 C28 -176.7(6) . . . . ?
C23 N2 C26 C25 -1.9(7) . . . . ?
W1 N2 C26 C25 177.5(5) . . . . ?
C23 N2 C26 C28 176.1(6) . . . . ?
W1 N2 C26 C28 -4.5(9) . . . . ?
C32 N3 C29 C30 -0.7(7) . . . . ?
W1 N3 C29 C30 172.7(4) . . . . ?
C32 N3 C29 C33 -178.3(6) . . . . ?
W1 N3 C29 C33 -4.9(8) . . . . ?
N3 C29 C30 C31 0.4(7) . . . . ?
C33 C29 C30 C31 177.8(6) . . . . ?
C29 C30 C31 C32 0.0(7) . . . . ?
C29 N3 C32 C31 0.7(7) . . . . ?
W1 N3 C32 C31 -171.4(4) . . . . ?
C29 N3 C32 C34 -179.6(5) . . . . ?
W1 N3 C32 C34 8.3(9) . . . . ?
C30 C31 C32 N3 -0.5(7) . . . . ?
C30 C31 C32 C34 179.9(6) . . . . ?
C38 N4 C35 N5 171.2(5) . . . . ?
C36 N4 C35 N5 6.0(7) . . . . ?
C47 N5 C35 N4 -168.0(5) . . . . ?
C37 N5 C35 N4 3.4(7) . . . . ?
C35 N4 C36 C37 -12.0(7) . . . . ?
C38 N4 C36 C37 -179.0(5) . . . . ?
C35 N5 C37 C36 -10.6(7) . . . . ?
C47 N5 C37 C36 161.3(6) . . . . ?
N4 C36 C37 N5 13.0(7) . . . . ?
C35 N4 C38 C39 112.2(7) . . . . ?
C36 N4 C38 C39 -83.8(7) . . . . ?
C35 N4 C38 C43 -74.5(8) . . . . ?
C36 N4 C38 C43 89.5(7) . . . . ?
C43 C38 C39 C40 1.6(9) . . . . ?
N4 C38 C39 C40 174.7(5) . . . . ?
C43 C38 C39 C44 -178.2(6) . . . . ?
N4 C38 C39 C44 -5.1(8) . . . . ?
C38 C39 C40 C41 -1.5(9) . . . . ?
C44 C39 C40 C41 178.4(6) . . . . ?
C39 C40 C41 C42 1.0(9) . . . . ?
C39 C40 C41 C45 179.8(6) . . . . ?
C40 C41 C42 C43 -0.7(9) . . . . ?
C45 C41 C42 C43 -179.5(6) . . . . ?
C41 C42 C43 C38 0.8(9) . . . . ?
C41 C42 C43 C46 -179.3(6) . . . . ?
C39 C38 C43 C42 -1.3(9) . . . . ?
N4 C38 C43 C42 -174.4(5) . . . . ?
C39 C38 C43 C46 178.9(6) . . . . ?
N4 C38 C43 C46 5.7(9) . . . . ?
C35 N5 C47 C48 -113.6(7) . . . . ?
C37 N5 C47 C48 76.0(8) . . . . ?
C35 N5 C47 C52 69.9(8) . . . . ?
C37 N5 C47 C52 -100.5(7) . . . . ?
C52 C47 C48 C49 -1.2(10) . . . . ?
N5 C47 C48 C49 -177.5(6) . . . . ?
C52 C47 C48 C53 177.0(6) . . . . ?
N5 C47 C48 C53 0.7(10) . . . . ?
C47 C48 C49 C50 -0.5(10) . . . . ?
C53 C48 C49 C50 -178.8(7) . . . . ?
C48 C49 C50 C51 1.9(11) . . . . ?
C48 C49 C50 C54 -178.0(8) . . . . ?
C49 C50 C51 C52 -1.6(12) . . . . ?
C54 C50 C51 C52 178.2(8) . . . . ?
C50 C51 C52 C47 0.0(11) . . . . ?
C50 C51 C52 C55 178.7(7) . . . . ?
C48 C47 C52 C51 1.5(10) . . . . ?
N5 C47 C52 C51 177.8(6) . . . . ?
C48 C47 C52 C55 -177.2(6) . . . . ?
N5 C47 C52 C55 -0.8(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         5.305
_refine_diff_density_min         -2.142
_refine_diff_density_rms         0.180
