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

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

data_1dt
_database_code_depnum_ccdc_archive 'CCDC 1052251'
_audit_update_record             
;
2015-03-05 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;
_audit_creation_date             2015-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.12 svn.r3133 for OlexSys, GUI svn.r4987)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C44 H60 N2 O6 S2 W'
_chemical_formula_sum            'C44 H60 N2 O6 S2 W'
_chemical_formula_weight         960.91
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C44 H60 N2 O6 S2 W1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   10.06798(12)
_cell_length_b                   16.8748(2)
_cell_length_c                   26.8615(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4563.64(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7742
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      76.3130
_cell_measurement_theta_min      3.0660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.908
_exptl_absorpt_correction_T_max  0.477
_exptl_absorpt_correction_T_min  0.295
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear brownish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.2086
_exptl_crystal_size_mid          0.1438
_exptl_crystal_size_min          0.1095
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            10957
_diffrn_reflns_point_group_measured_fraction_full 0.888
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.974
_diffrn_reflns_theta_min         3.093
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3953
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    9.00   37.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.3676  -99.0000  -60.0000 28

#__ type_ start__ end____ width___ exp.time_
  2 omega   41.00   91.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000    0.0000 50

#__ type_ start__ end____ width___ exp.time_
  3 omega   45.00   96.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   60.0000 51

#__ type_ start__ end____ width___ exp.time_
  4 omega   53.00   98.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  120.0000 45

#__ type_ start__ end____ width___ exp.time_
  5 omega   41.00   69.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  -30.0000 28

#__ type_ start__ end____ width___ exp.time_
  6 omega   57.00  150.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000  -30.0000 93

#__ type_ start__ end____ width___ exp.time_
  7 omega -118.00  -10.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3676  -77.0000    0.0000 108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1085222000
_diffrn_orient_matrix_UB_12      0.0066426000
_diffrn_orient_matrix_UB_13      0.0402316000
_diffrn_orient_matrix_UB_21      -0.0847471000
_diffrn_orient_matrix_UB_22      0.0508250000
_diffrn_orient_matrix_UB_23      -0.0354751000
_diffrn_orient_matrix_UB_31      -0.0667322000
_diffrn_orient_matrix_UB_32      -0.0755258000
_diffrn_orient_matrix_UB_33      -0.0203368000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.577
_reflns_Friedel_fraction_full    0.755
_reflns_Friedel_fraction_max     0.712
_reflns_number_gt                7808
_reflns_number_total             7997
_reflns_odcompleteness_completeness 99.24
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 2832 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.030(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         7997
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0232
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0269P)²+1.6650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0602
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C16(H16A,H16B), C40(H40A,H40B), C49(H49A,H49B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C11(H11), C13(H13), C18(H18), C19(H19), C20(H20), C21(H21)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.26550(2) 0.42436(2) 0.71625(2) 0.01637(6) Uani 1 1 d . . . . .
S1 S 0.21556(10) 0.54204(6) 0.67642(4) 0.01926(19) Uani 1 1 d . . . . .
S2 S 0.48710(9) 0.46215(6) 0.70530(4) 0.0210(2) Uani 1 1 d . . . . .
O1 O 0.2497(3) 0.46500(16) 0.78168(10) 0.0207(5) Uani 1 1 d . . . . .
O2 O 0.2662(3) 0.35532(16) 0.66080(10) 0.0199(6) Uani 1 1 d . . . . .
O41 O 0.2473(4) 0.70279(17) 0.64204(12) 0.0266(7) Uani 1 1 d . . . . .
O43 O 0.4657(3) 0.7044(2) 0.62460(13) 0.0275(7) Uani 1 1 d . . . . .
O47 O 0.6875(4) 0.6196(2) 0.69203(14) 0.0341(8) Uani 1 1 d . . . . .
O48 O 0.6613(4) 0.5621(2) 0.61742(14) 0.0343(8) Uani 1 1 d . . . . .
N8 N 0.2955(3) 0.3064(2) 0.75788(13) 0.0173(7) Uani 1 1 d . . . . .
N22 N 0.0614(4) 0.3786(2) 0.72911(14) 0.0214(8) Uani 1 1 d . . . . .
C1 C 0.2336(4) 0.4432(2) 0.82998(14) 0.0198(8) Uani 1 1 d . . . . .
C2 C 0.1774(4) 0.4948(3) 0.86447(17) 0.0223(9) Uani 1 1 d . . . . .
C3 C 0.1643(5) 0.4662(3) 0.91300(17) 0.0237(9) Uani 1 1 d . . . . .
H3 H 0.1263 0.4994 0.9367 0.028 Uiso 1 1 calc R . . . .
C4 C 0.2048(4) 0.3909(3) 0.92799(16) 0.0228(9) Uani 1 1 d . . . . .
C5 C 0.2669(5) 0.3434(2) 0.89274(16) 0.0233(8) Uani 1 1 d . . . . .
H5 H 0.2994 0.2940 0.9021 0.028 Uiso 1 1 calc R . . . .
C6 C 0.2813(4) 0.3685(2) 0.84396(15) 0.0196(8) Uani 1 1 d . . . . .
C7 C 0.3611(5) 0.3208(3) 0.80727(16) 0.0212(9) Uani 1 1 d . . . . .
H7A H 0.4446 0.3479 0.8015 0.025 Uiso 1 1 calc R . . . .
H7B H 0.3816 0.2699 0.8222 0.025 Uiso 1 1 calc R . . . .
C9 C 0.3923(4) 0.2564(3) 0.72925(16) 0.0198(8) Uani 1 1 d . . . . .
H9A H 0.4725 0.2871 0.7238 0.024 Uiso 1 1 calc R . . . .
H9B H 0.4161 0.2110 0.7495 0.024 Uiso 1 1 calc R . . . .
C10 C 0.3431(4) 0.2272(3) 0.67984(16) 0.0204(8) Uani 1 1 d . . . . .
C11 C 0.3631(4) 0.1482(3) 0.66663(17) 0.0220(9) Uani 1 1 d . . . . .
H11 H 0.3983 0.1131 0.6898 0.026 Uiso 1 1 calc R . . . .
C12 C 0.3313(5) 0.1213(3) 0.61952(18) 0.0228(9) Uani 1 1 d . . . . .
C13 C 0.2750(5) 0.1754(3) 0.58630(15) 0.0241(9) Uani 1 1 d . . . . .
H13 H 0.2535 0.1576 0.5545 0.029 Uiso 1 1 calc R . . . .
C14 C 0.2490(5) 0.2546(2) 0.59793(15) 0.0222(8) Uani 1 1 d . . . . .
C15 C 0.2841(4) 0.2793(2) 0.64645(15) 0.0183(8) Uani 1 1 d . . . . .
C16 C 0.1682(4) 0.2620(3) 0.76491(17) 0.0197(8) Uani 1 1 d . . . . .
H16A H 0.1605 0.2471 0.7997 0.024 Uiso 1 1 calc R . . . .
H16B H 0.1721 0.2135 0.7455 0.024 Uiso 1 1 calc R . . . .
C17 C 0.0459(4) 0.3070(3) 0.75021(16) 0.0205(8) Uani 1 1 d . . . . .
C18 C -0.0783(5) 0.2743(3) 0.75770(19) 0.0269(10) Uani 1 1 d . . . . .
H18 H -0.0867 0.2244 0.7721 0.032 Uiso 1 1 calc R . . . .
C19 C -0.1895(5) 0.3164(3) 0.7436(2) 0.0340(11) Uani 1 1 d . . . . .
H19 H -0.2737 0.2950 0.7484 0.041 Uiso 1 1 calc R . . . .
C20 C -0.1752(5) 0.3904(3) 0.7224(2) 0.0359(12) Uani 1 1 d . . . . .
H20 H -0.2491 0.4197 0.7128 0.043 Uiso 1 1 calc R . . . .
C21 C -0.0480(4) 0.4201(3) 0.7157(2) 0.0292(9) Uani 1 1 d . . . . .
H21 H -0.0376 0.4700 0.7015 0.035 Uiso 1 1 calc R . . . .
C23 C 0.1359(4) 0.5801(3) 0.85020(17) 0.0231(8) Uani 1 1 d . . . . .
C24 C 0.0881(6) 0.6271(3) 0.8953(2) 0.0321(11) Uani 1 1 d . . . . .
H24A H 0.0676 0.6803 0.8853 0.048 Uiso 1 1 calc GR . . . .
H24B H 0.1567 0.6280 0.9201 0.048 Uiso 1 1 calc GR . . . .
H24C H 0.0100 0.6025 0.9088 0.048 Uiso 1 1 calc GR . . . .
C25 C 0.0233(4) 0.5775(3) 0.81140(18) 0.0299(9) Uani 1 1 d . . . . .
H25A H -0.0497 0.5473 0.8244 0.045 Uiso 1 1 calc GR . . . .
H25B H 0.0553 0.5531 0.7814 0.045 Uiso 1 1 calc GR . . . .
H25C H -0.0058 0.6304 0.8042 0.045 Uiso 1 1 calc GR . . . .
C26 C 0.2561(5) 0.6246(3) 0.82822(18) 0.0299(9) Uani 1 1 d . . . . .
H26A H 0.2326 0.6790 0.8225 0.045 Uiso 1 1 calc GR . . . .
H26B H 0.2815 0.6005 0.7973 0.045 Uiso 1 1 calc GR . . . .
H26C H 0.3291 0.6221 0.8512 0.045 Uiso 1 1 calc GR . . . .
C27 C 0.1902(5) 0.3645(3) 0.98281(17) 0.0279(10) Uani 1 1 d . . . . .
C28 C 0.1855(7) 0.2739(3) 0.98690(18) 0.0371(12) Uani 1 1 d . . . . .
H28A H 0.1183 0.2537 0.9650 0.056 Uiso 1 1 calc GR . . . .
H28B H 0.1650 0.2592 1.0205 0.056 Uiso 1 1 calc GR . . . .
H28C H 0.2702 0.2523 0.9777 0.056 Uiso 1 1 calc GR . . . .
C29 C 0.0629(6) 0.3980(4) 1.00613(19) 0.0370(12) Uani 1 1 d . . . . .
H29A H 0.0698 0.4546 1.0085 0.055 Uiso 1 1 calc GR . . . .
H29B H 0.0512 0.3760 1.0388 0.055 Uiso 1 1 calc GR . . . .
H29C H -0.0119 0.3843 0.9857 0.055 Uiso 1 1 calc GR . . . .
C30 C 0.3110(6) 0.3938(3) 1.01267(18) 0.0367(12) Uani 1 1 d . . . . .
H30A H 0.3907 0.3717 0.9988 0.055 Uiso 1 1 calc GR . . . .
H30B H 0.3023 0.3774 1.0467 0.055 Uiso 1 1 calc GR . . . .
H30C H 0.3153 0.4506 1.0111 0.055 Uiso 1 1 calc GR . . . .
C31 C 0.3614(5) 0.0362(3) 0.60248(17) 0.0238(9) Uani 1 1 d . . . . .
C32 C 0.4080(5) -0.0163(3) 0.6454(2) 0.0306(10) Uani 1 1 d . . . . .
H32A H 0.4881 0.0052 0.6593 0.046 Uiso 1 1 calc GR . . . .
H32B H 0.4247 -0.0689 0.6332 0.046 Uiso 1 1 calc GR . . . .
H32C H 0.3404 -0.0182 0.6705 0.046 Uiso 1 1 calc GR . . . .
C33 C 0.4722(5) 0.0387(3) 0.5632(2) 0.0338(11) Uani 1 1 d . . . . .
H33A H 0.4432 0.0694 0.5352 0.051 Uiso 1 1 calc GR . . . .
H33B H 0.4924 -0.0142 0.5525 0.051 Uiso 1 1 calc GR . . . .
H33C H 0.5501 0.0625 0.5773 0.051 Uiso 1 1 calc GR . . . .
C34 C 0.2378(5) -0.0022(3) 0.57897(18) 0.0299(9) Uani 1 1 d . . . . .
H34A H 0.1676 -0.0044 0.6032 0.045 Uiso 1 1 calc GR . . . .
H34B H 0.2591 -0.0549 0.5682 0.045 Uiso 1 1 calc GR . . . .
H34C H 0.2095 0.0287 0.5509 0.045 Uiso 1 1 calc GR . . . .
C35 C 0.1930(6) 0.3131(3) 0.55967(17) 0.0299(11) Uani 1 1 d . . . . .
C36 C 0.1581(8) 0.2713(4) 0.5104(2) 0.0472(16) Uani 1 1 d . . . . .
H36A H 0.0911 0.2319 0.5164 0.071 Uiso 1 1 calc GR . . . .
H36B H 0.2361 0.2463 0.4971 0.071 Uiso 1 1 calc GR . . . .
H36C H 0.1252 0.3095 0.4870 0.071 Uiso 1 1 calc GR . . . .
C37 C 0.2977(7) 0.3768(3) 0.5483(2) 0.0416(14) Uani 1 1 d . . . . .
H37A H 0.2635 0.4128 0.5238 0.062 Uiso 1 1 calc GR . . . .
H37B H 0.3767 0.3519 0.5357 0.062 Uiso 1 1 calc GR . . . .
H37C H 0.3185 0.4053 0.5782 0.062 Uiso 1 1 calc GR . . . .
C38 C 0.0657(6) 0.3526(3) 0.5792(2) 0.0360(12) Uani 1 1 d . . . . .
H38A H 0.0293 0.3863 0.5539 0.054 Uiso 1 1 calc GR . . . .
H38B H 0.0862 0.3836 0.6082 0.054 Uiso 1 1 calc GR . . . .
H38C H 0.0020 0.3125 0.5878 0.054 Uiso 1 1 calc GR . . . .
C39 C 0.0925(6) 0.7951(3) 0.6108(2) 0.0379(13) Uani 1 1 d . . . . .
H39A H 0.0710 0.7608 0.5835 0.057 Uiso 1 1 calc GR . . . .
H39B H 0.0783 0.8492 0.6011 0.057 Uiso 1 1 calc GR . . . .
H39C H 0.0369 0.7826 0.6387 0.057 Uiso 1 1 calc GR . . . .
C40 C 0.2357(6) 0.7837(2) 0.62498(17) 0.0280(9) Uani 1 1 d . . . . .
H40A H 0.2929 0.7927 0.5965 0.034 Uiso 1 1 calc R . . . .
H40B H 0.2605 0.8203 0.6512 0.034 Uiso 1 1 calc R . . . .
C42 C 0.3694(5) 0.6701(3) 0.64076(16) 0.0212(9) Uani 1 1 d . . . . .
C44 C 0.3690(4) 0.5896(2) 0.66251(15) 0.0186(8) Uani 1 1 d . . . . .
C45 C 0.4840(4) 0.5531(3) 0.67336(16) 0.0198(8) Uani 1 1 d . . . . .
C46 C 0.6202(4) 0.5846(3) 0.66272(17) 0.0215(9) Uani 1 1 d . . . . .
C49 C 0.7973(5) 0.5856(4) 0.6055(2) 0.0442(14) Uani 1 1 d . . . . .
H49A H 0.8583 0.5659 0.6306 0.053 Uiso 1 1 calc R . . . .
H49B H 0.8044 0.6429 0.6042 0.053 Uiso 1 1 calc R . . . .
C50 C 0.8284(9) 0.5510(6) 0.5568(3) 0.082(3) Uani 1 1 d . . . . .
H50A H 0.7709 0.5734 0.5320 0.123 Uiso 1 1 calc GR . . . .
H50B H 0.8156 0.4947 0.5580 0.123 Uiso 1 1 calc GR . . . .
H50C H 0.9192 0.5623 0.5484 0.123 Uiso 1 1 calc GR . . . .


_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 S1 2.3112(10) . ?
W1 S2 2.3390(10) . ?
W1 O1 1.893(3) . ?
W1 O2 1.891(3) . ?
W1 N8 2.303(4) . ?
W1 N22 2.222(4) . ?
S1 C44 1.781(4) . ?
S2 C45 1.759(4) . ?
O1 C1 1.358(5) . ?
O2 C15 1.351(5) . ?
O41 C40 1.444(5) . ?
O41 C42 1.348(6) . ?
O43 C42 1.210(6) . ?
O47 C46 1.196(6) . ?
O48 C46 1.340(6) . ?
O48 C49 1.461(6) . ?
N8 C7 1.502(5) . ?
N8 C9 1.501(5) . ?
N8 C16 1.496(5) . ?
N22 C17 1.343(6) . ?
N22 C21 1.354(5) . ?
C1 C2 1.392(6) . ?
C1 C6 1.400(6) . ?
C2 C3 1.396(6) . ?
C2 C23 1.546(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(6) . ?
C4 C5 1.390(6) . ?
C4 C27 1.545(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(6) . ?
C6 C7 1.505(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.500(6) . ?
C10 C11 1.395(6) . ?
C10 C15 1.389(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(7) . ?
C12 C13 1.397(7) . ?
C12 C31 1.537(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.398(6) . ?
C14 C15 1.413(6) . ?
C14 C35 1.532(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.500(6) . ?
C17 C18 1.381(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.386(6) . ?
C21 H21 0.9300 . ?
C23 C24 1.526(6) . ?
C23 C25 1.540(6) . ?
C23 C26 1.543(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.533(7) . ?
C27 C29 1.535(7) . ?
C27 C30 1.538(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.527(6) . ?
C31 C33 1.536(7) . ?
C31 C34 1.538(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.541(7) . ?
C35 C37 1.536(8) . ?
C35 C38 1.537(8) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 C40 1.503(7) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C42 C44 1.478(6) . ?
C44 C45 1.343(6) . ?
C45 C46 1.498(6) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.468(10) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 W1 S2 85.12(4) . . ?
O1 W1 S1 95.75(8) . . ?
O1 W1 S2 95.64(9) . . ?
O1 W1 N8 82.73(12) . . ?
O1 W1 N22 84.47(13) . . ?
O2 W1 S1 99.53(9) . . ?
O2 W1 S2 93.75(10) . . ?
O2 W1 O1 162.68(12) . . ?
O2 W1 N8 81.34(12) . . ?
O2 W1 N22 84.94(14) . . ?
N8 W1 S1 174.86(9) . . ?
N8 W1 S2 99.90(9) . . ?
N22 W1 S1 99.75(10) . . ?
N22 W1 S2 175.10(10) . . ?
N22 W1 N8 75.24(13) . . ?
C44 S1 W1 107.21(14) . . ?
C45 S2 W1 106.40(15) . . ?
C1 O1 W1 143.0(3) . . ?
C15 O2 W1 144.1(3) . . ?
C42 O41 C40 116.9(4) . . ?
C46 O48 C49 114.3(4) . . ?
C7 N8 W1 110.3(3) . . ?
C9 N8 W1 108.8(3) . . ?
C9 N8 C7 104.9(3) . . ?
C16 N8 W1 112.5(2) . . ?
C16 N8 C7 110.3(3) . . ?
C16 N8 C9 109.9(3) . . ?
C17 N22 W1 119.0(3) . . ?
C17 N22 C21 118.9(4) . . ?
C21 N22 W1 122.1(3) . . ?
O1 C1 C2 121.0(4) . . ?
O1 C1 C6 117.3(4) . . ?
C2 C1 C6 121.6(4) . . ?
C1 C2 C3 116.3(4) . . ?
C1 C2 C23 121.8(4) . . ?
C3 C2 C23 121.9(4) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 C2 123.9(4) . . ?
C4 C3 H3 118.1 . . ?
C3 C4 C27 120.7(4) . . ?
C5 C4 C3 117.5(4) . . ?
C5 C4 C27 121.7(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(4) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C7 119.3(4) . . ?
C5 C6 C1 119.6(4) . . ?
C5 C6 C7 120.8(4) . . ?
N8 C7 C6 115.5(3) . . ?
N8 C7 H7A 108.4 . . ?
N8 C7 H7B 108.4 . . ?
C6 C7 H7A 108.4 . . ?
C6 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
N8 C9 H9A 108.5 . . ?
N8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 N8 115.1(3) . . ?
C10 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
C11 C10 C9 119.5(4) . . ?
C15 C10 C9 120.3(4) . . ?
C15 C10 C11 120.2(4) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 117.6(4) . . ?
C11 C12 C31 122.3(4) . . ?
C13 C12 C31 120.0(4) . . ?
C12 C13 H13 118.0 . . ?
C12 C13 C14 124.0(4) . . ?
C14 C13 H13 118.0 . . ?
C13 C14 C15 116.2(4) . . ?
C13 C14 C35 122.3(4) . . ?
C15 C14 C35 121.4(4) . . ?
O2 C15 C10 118.3(4) . . ?
O2 C15 C14 120.6(4) . . ?
C10 C15 C14 121.1(4) . . ?
N8 C16 H16A 108.6 . . ?
N8 C16 H16B 108.6 . . ?
N8 C16 C17 114.6(3) . . ?
H16A C16 H16B 107.6 . . ?
C17 C16 H16A 108.6 . . ?
C17 C16 H16B 108.6 . . ?
N22 C17 C16 118.1(4) . . ?
N22 C17 C18 121.7(4) . . ?
C18 C17 C16 120.1(4) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.3(5) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.6(5) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 120.8 . . ?
C19 C20 C21 118.5(5) . . ?
C21 C20 H20 120.8 . . ?
N22 C21 C20 122.0(5) . . ?
N22 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C24 C23 C2 111.9(4) . . ?
C24 C23 C25 108.7(4) . . ?
C24 C23 C26 107.3(4) . . ?
C25 C23 C2 109.9(4) . . ?
C25 C23 C26 109.4(4) . . ?
C26 C23 C2 109.7(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C4 111.0(4) . . ?
C28 C27 C29 108.2(5) . . ?
C28 C27 C30 107.9(4) . . ?
C29 C27 C4 111.2(4) . . ?
C29 C27 C30 109.2(4) . . ?
C30 C27 C4 109.3(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C12 C31 C34 110.9(4) . . ?
C32 C31 C12 112.2(4) . . ?
C32 C31 C33 108.1(4) . . ?
C32 C31 C34 108.3(4) . . ?
C33 C31 C12 108.8(4) . . ?
C33 C31 C34 108.5(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C14 C35 C36 111.4(4) . . ?
C14 C35 C37 109.4(4) . . ?
C14 C35 C38 110.9(4) . . ?
C37 C35 C36 107.8(5) . . ?
C37 C35 C38 109.7(5) . . ?
C38 C35 C36 107.5(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
O41 C40 C39 106.2(4) . . ?
O41 C40 H40A 110.5 . . ?
O41 C40 H40B 110.5 . . ?
C39 C40 H40A 110.5 . . ?
C39 C40 H40B 110.5 . . ?
H40A C40 H40B 108.7 . . ?
O41 C42 C44 111.3(4) . . ?
O43 C42 O41 122.9(4) . . ?
O43 C42 C44 125.7(4) . . ?
C42 C44 S1 119.9(3) . . ?
C45 C44 S1 119.7(3) . . ?
C45 C44 C42 120.3(4) . . ?
C44 C45 S2 121.4(3) . . ?
C44 C45 C46 125.8(4) . . ?
C46 C45 S2 112.7(3) . . ?
O47 C46 O48 124.3(4) . . ?
O47 C46 C45 124.7(4) . . ?
O48 C46 C45 110.8(4) . . ?
O48 C49 H49A 110.4 . . ?
O48 C49 H49B 110.4 . . ?
O48 C49 C50 106.7(6) . . ?
H49A C49 H49B 108.6 . . ?
C50 C49 H49A 110.4 . . ?
C50 C49 H49B 110.4 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 S1 C44 C42 -174.6(3) . . . . ?
W1 S1 C44 C45 3.2(4) . . . . ?
W1 S2 C45 C44 3.7(4) . . . . ?
W1 S2 C45 C46 -179.0(3) . . . . ?
W1 O1 C1 C2 -155.0(3) . . . . ?
W1 O1 C1 C6 27.8(7) . . . . ?
W1 O2 C15 C10 -14.3(7) . . . . ?
W1 O2 C15 C14 168.4(4) . . . . ?
W1 N8 C7 C6 64.6(4) . . . . ?
W1 N8 C9 C10 -67.8(4) . . . . ?
W1 N8 C16 C17 -8.0(4) . . . . ?
W1 N22 C17 C16 1.0(5) . . . . ?
W1 N22 C17 C18 -177.9(4) . . . . ?
W1 N22 C21 C20 178.1(4) . . . . ?
S1 W1 O1 C1 161.9(4) . . . . ?
S1 W1 O2 C15 179.9(5) . . . . ?
S1 C44 C45 S2 -4.8(5) . . . . ?
S1 C44 C45 C46 178.3(3) . . . . ?
S2 W1 O1 C1 -112.5(4) . . . . ?
S2 W1 O2 C15 94.2(5) . . . . ?
S2 C45 C46 O47 -81.0(5) . . . . ?
S2 C45 C46 O48 93.5(4) . . . . ?
O1 W1 O2 C15 -28.6(8) . . . . ?
O1 C1 C2 C3 179.4(4) . . . . ?
O1 C1 C2 C23 -2.5(7) . . . . ?
O1 C1 C6 C5 -179.8(4) . . . . ?
O1 C1 C6 C7 7.2(6) . . . . ?
O2 W1 O1 C1 10.0(8) . . . . ?
O41 C42 C44 S1 10.5(5) . . . . ?
O41 C42 C44 C45 -167.3(4) . . . . ?
O43 C42 C44 S1 -171.0(4) . . . . ?
O43 C42 C44 C45 11.1(7) . . . . ?
N8 W1 O1 C1 -13.2(4) . . . . ?
N8 W1 O2 C15 -5.3(5) . . . . ?
N8 C9 C10 C11 -134.5(4) . . . . ?
N8 C9 C10 C15 48.7(5) . . . . ?
N8 C16 C17 N22 4.9(6) . . . . ?
N8 C16 C17 C18 -176.1(4) . . . . ?
N22 W1 O1 C1 62.6(5) . . . . ?
N22 W1 O2 C15 -81.1(5) . . . . ?
N22 C17 C18 C19 -0.6(8) . . . . ?
C1 C2 C3 C4 0.5(7) . . . . ?
C1 C2 C23 C24 -175.1(4) . . . . ?
C1 C2 C23 C25 64.2(5) . . . . ?
C1 C2 C23 C26 -56.1(6) . . . . ?
C1 C6 C7 N8 -55.0(5) . . . . ?
C2 C1 C6 C5 3.1(7) . . . . ?
C2 C1 C6 C7 -169.9(4) . . . . ?
C2 C3 C4 C5 2.9(7) . . . . ?
C2 C3 C4 C27 178.4(5) . . . . ?
C3 C2 C23 C24 2.9(6) . . . . ?
C3 C2 C23 C25 -117.8(5) . . . . ?
C3 C2 C23 C26 121.9(5) . . . . ?
C3 C4 C5 C6 -3.5(7) . . . . ?
C3 C4 C27 C28 156.7(5) . . . . ?
C3 C4 C27 C29 36.2(6) . . . . ?
C3 C4 C27 C30 -84.4(5) . . . . ?
C4 C5 C6 C1 0.6(7) . . . . ?
C4 C5 C6 C7 173.5(4) . . . . ?
C5 C4 C27 C28 -28.1(7) . . . . ?
C5 C4 C27 C29 -148.6(5) . . . . ?
C5 C4 C27 C30 90.8(6) . . . . ?
C5 C6 C7 N8 132.1(4) . . . . ?
C6 C1 C2 C3 -3.6(6) . . . . ?
C6 C1 C2 C23 174.5(4) . . . . ?
C7 N8 C9 C10 174.3(4) . . . . ?
C7 N8 C16 C17 115.5(4) . . . . ?
C9 N8 C7 C6 -178.4(4) . . . . ?
C9 N8 C16 C17 -129.3(4) . . . . ?
C9 C10 C11 C12 -173.4(4) . . . . ?
C9 C10 C15 O2 -3.5(6) . . . . ?
C9 C10 C15 C14 173.8(4) . . . . ?
C10 C11 C12 C13 -1.9(7) . . . . ?
C10 C11 C12 C31 175.5(4) . . . . ?
C11 C10 C15 O2 179.8(4) . . . . ?
C11 C10 C15 C14 -3.0(6) . . . . ?
C11 C12 C13 C14 -0.1(7) . . . . ?
C11 C12 C31 C32 9.1(6) . . . . ?
C11 C12 C31 C33 -110.5(5) . . . . ?
C11 C12 C31 C34 130.3(5) . . . . ?
C12 C13 C14 C15 0.5(7) . . . . ?
C12 C13 C14 C35 177.1(5) . . . . ?
C13 C12 C31 C32 -173.6(5) . . . . ?
C13 C12 C31 C33 66.8(6) . . . . ?
C13 C12 C31 C34 -52.4(6) . . . . ?
C13 C14 C15 O2 178.2(4) . . . . ?
C13 C14 C15 C10 1.0(6) . . . . ?
C13 C14 C35 C36 5.5(7) . . . . ?
C13 C14 C35 C37 -113.5(5) . . . . ?
C13 C14 C35 C38 125.3(5) . . . . ?
C15 C10 C11 C12 3.4(7) . . . . ?
C15 C14 C35 C36 -178.0(5) . . . . ?
C15 C14 C35 C37 62.9(6) . . . . ?
C15 C14 C35 C38 -58.2(6) . . . . ?
C16 N8 C7 C6 -60.2(5) . . . . ?
C16 N8 C9 C10 55.7(5) . . . . ?
C16 C17 C18 C19 -179.5(5) . . . . ?
C17 N22 C21 C20 -0.9(8) . . . . ?
C17 C18 C19 C20 -0.1(8) . . . . ?
C18 C19 C20 C21 0.3(9) . . . . ?
C19 C20 C21 N22 0.2(9) . . . . ?
C21 N22 C17 C16 -179.9(4) . . . . ?
C21 N22 C17 C18 1.2(7) . . . . ?
C23 C2 C3 C4 -177.6(4) . . . . ?
C27 C4 C5 C6 -178.8(4) . . . . ?
C31 C12 C13 C14 -177.5(4) . . . . ?
C35 C14 C15 O2 1.6(6) . . . . ?
C35 C14 C15 C10 -175.6(4) . . . . ?
C40 O41 C42 O43 -2.6(6) . . . . ?
C40 O41 C42 C44 175.9(3) . . . . ?
C42 O41 C40 C39 158.0(4) . . . . ?
C42 C44 C45 S2 173.1(3) . . . . ?
C42 C44 C45 C46 -3.8(7) . . . . ?
C44 C45 C46 O47 96.2(6) . . . . ?
C44 C45 C46 O48 -89.3(5) . . . . ?
C46 O48 C49 C50 175.7(6) . . . . ?
C49 O48 C46 O47 -1.3(7) . . . . ?
C49 O48 C46 C45 -175.8(4) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 -1 17 0.0338 -1.0000 -1.0000 17.0001 0.7858 -0.5692 -0.2035
0 -9 9 0.0832 -0.0000 -9.0000 9.0001 0.3023 -0.7767 0.4967
5 6 2 0.0714 5.0000 6.0000 1.9995 -0.4223 -0.1897 -0.8275
6 -2 -6 0.0590 6.0000 -2.0000 -6.0004 -0.9058 -0.3973 -0.1273
5 -6 -9 0.0601 5.0000 -6.0000 -9.0003 -0.9446 -0.4094 0.3025
-6 -5 5 0.0804 -6.0000 -5.0001 5.0005 0.8191 0.0770 0.6763
0 11 -1 0.0886 0.0000 11.0000 -1.0002 0.0328 0.5946 -0.8104
5 4 10 0.0610 5.0000 4.0000 9.9996 -0.1137 -0.5752 -0.8391
5 -5 10 0.0545 5.0000 -5.0000 9.9997 -0.1735 -1.0326 -0.1594
3 -9 6 0.0731 3.0000 -9.0000 5.9999 -0.1440 -0.9245 0.3575
-4 -7 -8 0.0998 -4.0000 -7.0000 -7.9996 0.0658 0.2670 0.9583
3 8 -10 0.0814 3.0000 8.0000 -10.0003 -0.6748 0.5071 -0.6010
3 9 -3 0.0860 3.0000 9.0000 -3.0004 -0.3865 0.3096 -0.8189
-3 -8 8 0.0893 -3.0000 -8.0000 8.0003 0.5943 -0.4362 0.6417
-2 -8 -9 0.1042 -2.0000 -8.0000 -8.9997 -0.1982 0.0822 0.9207
0 -1 -17 0.0631 -0.0000 -1.0000 -17.0000 -0.6906 0.5523 0.4213
-5 4 -7 0.0633 -5.0000 4.0000 -6.9997 0.2876 0.8754 0.1739

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_AL-171212
_database_code_depnum_ccdc_archive 'CCDC 1052252'
_audit_update_record             
;
2015-03-05 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;

_audit_creation_date             2014-05-16T15:59:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H50 N2 O2 S2 W'
_chemical_formula_sum            'C36 H50 N2 O2 S2 W'
_chemical_formula_weight         790.75
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4235(3)
_cell_length_b                   15.4757(4)
_cell_length_c                   21.8073(5)
_cell_angle_alpha                70.9770(10)
_cell_angle_beta                 78.0260(10)
_cell_angle_gamma                67.0300(10)
_cell_volume                     3926.41(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    10144
_cell_measurement_theta_min      0.41
_cell_measurement_theta_max      27.88
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1608
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    3.078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_T_max  0.746

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

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      -0.004501
_diffrn_orient_matrix_ub_12      -0.037184
_diffrn_orient_matrix_ub_13      0.046937
_diffrn_orient_matrix_ub_21      0.073529
_diffrn_orient_matrix_ub_22      -0.001136
_diffrn_orient_matrix_ub_23      0.003732
_diffrn_orient_matrix_ub_31      -0.034293
_diffrn_orient_matrix_ub_32      0.06273
_diffrn_orient_matrix_ub_33      0.012486
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_number            32333
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.849
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_number_total             15389
_reflns_number_gt                12774
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0146P)²+9.8428P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         15389
_refine_ls_number_parameters     799
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.045
_refine_ls_R_factor_gt           0.033
_refine_ls_wR_factor_ref         0.0775
_refine_ls_wR_factor_gt          0.0727
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.818
_refine_diff_density_min         -1.306
_refine_diff_density_rms         0.113

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.849 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.43938(2) 0.24424(2) -0.22024(2) 0.01515(5) Uani 1 d . .
S1 S 0.44396(9) 0.09472(8) -0.18139(5) 0.0229(2) Uani 1 d . .
S2 S 0.58749(8) 0.23725(8) -0.28459(5) 0.0223(2) Uani 1 d . .
O1 O 0.3441(2) 0.2843(2) -0.28688(13) 0.0190(6) Uani 1 d . .
O2 O 0.4865(2) 0.2570(2) -0.14665(13) 0.0185(6) Uani 1 d . .
N8 N 0.3796(3) 0.4174(2) -0.24809(16) 0.0174(7) Uani 1 d . .
C1 C 0.3254(3) 0.3500(3) -0.34624(19) 0.0174(8) Uani 1 d . .
C2 C 0.2737(3) 0.3328(3) -0.3890(2) 0.0227(9) Uani 1 d . .
C3 C 0.2543(3) 0.4014(3) -0.4487(2) 0.0228(9) Uani 1 d . .
H3 H 0.221 0.3903 -0.4785 0.027 Uiso 1 calc . .
C4 C 0.2805(3) 0.4858(3) -0.4680(2) 0.0240(9) Uani 1 d . .
C5 C 0.3287(3) 0.5009(3) -0.42397(19) 0.0204(9) Uani 1 d . .
H5 H 0.3466 0.5581 -0.4353 0.024 Uiso 1 calc . .
C6 C 0.3514(3) 0.4338(3) -0.36344(19) 0.0194(9) Uani 1 d . .
C7 C 0.4041(3) 0.4573(3) -0.31859(18) 0.0190(8) Uani 1 d . .
H7A H 0.4839 0.4323 -0.329 0.023 Uiso 1 calc . .
H7B H 0.3808 0.5291 -0.3282 0.023 Uiso 1 calc . .
C9 C 0.4376(3) 0.4499(3) -0.21365(19) 0.0196(9) Uani 1 d . .
H9A H 0.4147 0.5219 -0.2286 0.024 Uiso 1 calc . .
H9B H 0.5166 0.4232 -0.2261 0.024 Uiso 1 calc . .
C10 C 0.4182(3) 0.4196(3) -0.14106(19) 0.0195(9) Uani 1 d . .
C11 C 0.3695(3) 0.4884(3) -0.1063(2) 0.0192(9) Uani 1 d . .
H11 H 0.3454 0.5558 -0.1289 0.023 Uiso 1 calc . .
C12 C 0.3557(3) 0.4596(3) -0.0384(2) 0.0194(9) Uani 1 d . .
C13 C 0.3988(3) 0.3616(3) -0.0084(2) 0.0200(9) Uani 1 d . .
H13 H 0.3935 0.3421 0.0379 0.024 Uiso 1 calc . .
C14 C 0.4502(3) 0.2881(3) -0.04070(19) 0.0171(8) Uani 1 d . .
C15 C 0.4515(3) 0.3210(3) -0.10886(19) 0.0178(8) Uani 1 d . .
C16 C 0.2610(3) 0.4595(3) -0.23177(19) 0.0174(8) Uani 1 d . .
H16A H 0.2226 0.4669 -0.2683 0.021 Uiso 1 calc . .
H16B H 0.2432 0.5253 -0.2266 0.021 Uiso 1 calc . .
C17 C 0.2212(3) 0.3981(3) -0.1706(2) 0.0204(9) Uani 1 d . .
C18 C 0.1337(3) 0.4396(3) -0.1299(2) 0.0243(9) Uani 1 d . .
H18 H 0.1014 0.5085 -0.1382 0.029 Uiso 1 calc . .
C19 C 0.0945(3) 0.3789(4) -0.0769(2) 0.0311(11) Uani 1 d . .
H19 H 0.0359 0.4053 -0.0477 0.037 Uiso 1 calc . .
C20 C 0.1423(3) 0.2791(4) -0.0676(2) 0.0297(10) Uani 1 d . .
H20 H 0.1149 0.2359 -0.0328 0.036 Uiso 1 calc . .
C21 C 0.2294(3) 0.2429(3) -0.1089(2) 0.0225(9) Uani 1 d . .
H21 H 0.2625 0.1742 -0.1014 0.027 Uiso 1 calc . .
N22 N 0.2704(3) 0.3011(3) -0.16017(16) 0.0179(7) Uani 1 d . .
C23 C 0.2407(4) 0.2422(4) -0.3697(2) 0.0317(11) Uani 1 d . .
C24 C 0.1864(5) 0.2407(4) -0.4247(3) 0.0515(16) Uani 1 d . .
H24A H 0.2367 0.241 -0.4643 0.077 Uiso 1 calc . .
H24B H 0.1204 0.2985 -0.4332 0.077 Uiso 1 calc . .
H24C H 0.1674 0.1818 -0.4116 0.077 Uiso 1 calc . .
C25 C 0.3405(5) 0.1489(4) -0.3568(3) 0.0448(14) Uani 1 d . .
H25A H 0.3924 0.1494 -0.3957 0.067 Uiso 1 calc . .
H25B H 0.3182 0.0921 -0.3462 0.067 Uiso 1 calc . .
H25C H 0.3749 0.1455 -0.3201 0.067 Uiso 1 calc . .
C26 C 0.1588(4) 0.2432(5) -0.3090(3) 0.0488(15) Uani 1 d . .
H26A H 0.1342 0.1877 -0.2987 0.073 Uiso 1 calc . .
H26B H 0.0962 0.3041 -0.3174 0.073 Uiso 1 calc . .
H26C H 0.1935 0.2383 -0.2721 0.073 Uiso 1 calc . .
C27 C 0.2586(4) 0.5562(3) -0.5358(2) 0.0269(10) Uani 1 d . .
C28 C 0.2921(5) 0.6441(4) -0.5479(2) 0.0465(14) Uani 1 d . .
H28A H 0.2472 0.6832 -0.5181 0.07 Uiso 1 calc . .
H28B H 0.282 0.6838 -0.593 0.07 Uiso 1 calc . .
H28C H 0.3687 0.6218 -0.5403 0.07 Uiso 1 calc . .
C29 C 0.1363(4) 0.5924(4) -0.5453(2) 0.0364(12) Uani 1 d . .
H29A H 0.0937 0.6315 -0.5152 0.055 Uiso 1 calc . .
H29B H 0.1137 0.5361 -0.5367 0.055 Uiso 1 calc . .
H29C H 0.1242 0.6323 -0.5902 0.055 Uiso 1 calc . .
C30 C 0.3244(4) 0.5008(4) -0.5867(2) 0.0338(11) Uani 1 d . .
H30A H 0.314 0.5455 -0.6305 0.051 Uiso 1 calc . .
H30B H 0.2995 0.4472 -0.5823 0.051 Uiso 1 calc . .
H30C H 0.4017 0.4744 -0.5796 0.051 Uiso 1 calc . .
C31 C 0.2943(3) 0.5358(3) -0.0006(2) 0.0249(9) Uani 1 d . .
C32 C 0.3470(4) 0.6130(3) -0.0178(2) 0.0313(11) Uani 1 d . .
H32A H 0.306 0.6618 0.0062 0.047 Uiso 1 calc . .
H32B H 0.347 0.6447 -0.0647 0.047 Uiso 1 calc . .
H32C H 0.422 0.582 -0.0059 0.047 Uiso 1 calc . .
C33 C 0.2918(5) 0.4897(4) 0.0732(2) 0.0421(13) Uani 1 d . .
H33A H 0.3661 0.4602 0.0862 0.063 Uiso 1 calc . .
H33B H 0.2589 0.4393 0.085 0.063 Uiso 1 calc . .
H33C H 0.2487 0.54 0.0957 0.063 Uiso 1 calc . .
C34 C 0.1767(4) 0.5853(4) -0.0199(3) 0.0383(12) Uani 1 d . .
H34A H 0.1442 0.5355 -0.0122 0.058 Uiso 1 calc . .
H34B H 0.177 0.6213 -0.0661 0.058 Uiso 1 calc . .
H34C H 0.1341 0.6306 0.0065 0.058 Uiso 1 calc . .
C35 C 0.4975(3) 0.1804(3) -0.00229(19) 0.0188(8) Uani 1 d . .
C36 C 0.5177(3) 0.1718(3) 0.06670(19) 0.0231(9) Uani 1 d . .
H36A H 0.4484 0.2003 0.0907 0.035 Uiso 1 calc . .
H36B H 0.5663 0.2069 0.0638 0.035 Uiso 1 calc . .
H36C H 0.5512 0.1029 0.0896 0.035 Uiso 1 calc . .
C37 C 0.4175(3) 0.1296(3) 0.0033(2) 0.0253(10) Uani 1 d . .
H37A H 0.3456 0.1672 0.0203 0.038 Uiso 1 calc . .
H37B H 0.4424 0.0639 0.033 0.038 Uiso 1 calc . .
H37C H 0.413 0.1251 -0.0398 0.038 Uiso 1 calc . .
C38 C 0.6071(3) 0.1267(3) -0.0350(2) 0.0260(10) Uani 1 d . .
H38A H 0.636 0.0593 -0.0083 0.039 Uiso 1 calc . .
H38B H 0.6584 0.1597 -0.0395 0.039 Uiso 1 calc . .
H38C H 0.5968 0.1268 -0.0783 0.039 Uiso 1 calc . .
W2 W 0.03732(2) 0.21042(2) 0.18732(2) 0.01784(5) Uani 1 d A 1
S3 S -0.13303(8) 0.29101(8) 0.20978(6) 0.0258(2) Uani 1 d A 1
S4 S 0.09195(9) 0.30815(9) 0.10381(6) 0.0281(2) Uani 1 d A 1
O3 O 0.0936(2) 0.2342(2) 0.25244(14) 0.0205(6) Uani 1 d A 1
O4 O 0.0195(2) 0.1295(2) 0.14140(14) 0.0228(6) Uani 1 d A 1
N48 N 0.2097(3) 0.0862(3) 0.20033(16) 0.0185(7) Uani 1 d A 1
C41 C 0.1884(3) 0.2402(3) 0.26042(19) 0.0184(8) Uani 1 d A 1
C42 C 0.1859(3) 0.2951(3) 0.3019(2) 0.0203(9) Uani 1 d A 1
C43 C 0.2850(3) 0.2996(3) 0.3085(2) 0.0225(9) Uani 1 d A 1
H43 H 0.2849 0.3373 0.3353 0.027 Uiso 1 calc A 1
C44 C 0.3839(3) 0.2520(3) 0.2780(2) 0.0236(9) Uani 1 d A 1
C45 C 0.3828(3) 0.1971(3) 0.2392(2) 0.0223(9) Uani 1 d A 1
H45 H 0.4494 0.1623 0.2188 0.027 Uiso 1 calc A 1
C46 C 0.2862(3) 0.1918(3) 0.2295(2) 0.0207(9) Uani 1 d A 1
C47 C 0.2953(3) 0.1312(3) 0.1852(2) 0.0215(9) Uani 1 d A 1
H47A H 0.2918 0.173 0.1397 0.026 Uiso 1 calc A 1
H47B H 0.3674 0.0786 0.1879 0.026 Uiso 1 calc A 1
C49 C 0.2364(3) 0.0273(3) 0.1523(2) 0.0223(9) Uani 1 d A 1
H49A H 0.2367 0.0713 0.1076 0.027 Uiso 1 calc A 1
H49B H 0.3107 -0.0215 0.1577 0.027 Uiso 1 calc A 1
C50 C 0.1596(3) -0.0245(3) 0.1591(2) 0.0197(9) Uani 1 d A 1
C51 C 0.1946(3) -0.1244(3) 0.17150(19) 0.0186(9) Uani 1 d A 1
H51 H 0.2675 -0.1622 0.1811 0.022 Uiso 1 calc A 1
C52 C 0.1255(3) -0.1711(3) 0.17025(19) 0.0182(8) Uani 1 d A 1
C53 C 0.0213(3) -0.1113(3) 0.1519(2) 0.0199(9) Uani 1 d A 1
H53 H -0.0255 -0.1419 0.1483 0.024 Uiso 1 calc A 1
C54 C -0.0186(3) -0.0105(3) 0.1388(2) 0.0212(9) Uani 1 d A 1
C55 C 0.0514(3) 0.0329(3) 0.1465(2) 0.0206(9) Uani 1 d A 1
C56 C 0.2177(3) 0.0200(3) 0.2676(2) 0.0213(9) Uani 1 d A 1
H56A H 0.2356 0.0495 0.2959 0.026 Uiso 1 calc A 1
H56B H 0.2773 -0.0427 0.267 0.026 Uiso 1 calc A 1
C57 C 0.1139(3) 0.0011(3) 0.2953(2) 0.0207(9) Uani 1 d A 1
C58 C 0.1128(4) -0.0847(4) 0.3404(2) 0.0341(11) Uani 1 d A 1
H58 H 0.1791 -0.1357 0.353 0.041 Uiso 1 calc A 1
C59 C 0.0150(4) -0.0961(4) 0.3672(3) 0.0444(14) Uani 1 d A 1
H59 H 0.0126 -0.1548 0.3986 0.053 Uiso 1 calc A 1
C60 C -0.0794(4) -0.0205(4) 0.3475(3) 0.0386(12) Uani 1 d A 1
H60 H -0.1481 -0.0262 0.3653 0.046 Uiso 1 calc A 1
C61 C -0.0730(3) 0.0634(3) 0.3018(2) 0.0286(10) Uani 1 d A 1
H61 H -0.1385 0.1151 0.2884 0.034 Uiso 1 calc A 1
N62 N 0.0225(3) 0.0752(3) 0.27534(17) 0.0213(8) Uani 1 d A 1
C63 C 0.0801(3) 0.3470(4) 0.3378(2) 0.0269(10) Uani 1 d A 1
C64 C 0.0974(4) 0.4019(4) 0.3800(3) 0.0366(12) Uani 1 d A 1
H64A H 0.1446 0.3553 0.4139 0.055 Uiso 1 calc A 1
H64B H 0.027 0.4365 0.4003 0.055 Uiso 1 calc A 1
H64C H 0.1314 0.449 0.3525 0.055 Uiso 1 calc A 1
C65 C 0.0291(5) 0.2734(5) 0.3832(3) 0.0493(15) Uani 1 d A 1
H65A H 0.0137 0.2392 0.3576 0.074 Uiso 1 calc A 1
H65B H -0.0387 0.3077 0.4057 0.074 Uiso 1 calc A 1
H65C H 0.0796 0.2261 0.4153 0.074 Uiso 1 calc A 1
C66 C 0.0001(4) 0.4231(4) 0.2886(3) 0.0455(15) Uani 1 d A 1
H66A H 0.0348 0.4677 0.258 0.068 Uiso 1 calc A 1
H66B H -0.0648 0.4602 0.3119 0.068 Uiso 1 calc A 1
H66C H -0.0207 0.39 0.2647 0.068 Uiso 1 calc A 1
C67 C 0.4930(3) 0.2564(4) 0.2850(2) 0.0284(10) Uani 1 d A 1
C68 C 0.5416(4) 0.3013(4) 0.2185(2) 0.0355(12) Uani 1 d A 1
H68A H 0.5549 0.2603 0.1895 0.053 Uiso 1 calc A 1
H68B H 0.6103 0.3059 0.2232 0.053 Uiso 1 calc A 1
H68C H 0.4908 0.3667 0.2 0.053 Uiso 1 calc A 1
C69 C 0.4807(4) 0.3186(4) 0.3304(3) 0.0403(13) Uani 1 d A 1
H69A H 0.4317 0.3853 0.3129 0.061 Uiso 1 calc A 1
H69B H 0.552 0.3198 0.3333 0.061 Uiso 1 calc A 1
H69C H 0.4505 0.2905 0.3738 0.061 Uiso 1 calc A 1
C70 C 0.5717(4) 0.1534(4) 0.3134(3) 0.0400(13) Uani 1 d A 1
H70A H 0.5412 0.125 0.3567 0.06 Uiso 1 calc A 1
H70B H 0.6416 0.1568 0.317 0.06 Uiso 1 calc A 1
H70C H 0.5825 0.1126 0.2847 0.06 Uiso 1 calc A 1
C71 C 0.1620(3) -0.2822(3) 0.1902(2) 0.0206(9) Uani 1 d A 1
C72 C 0.1642(4) -0.3183(4) 0.2647(2) 0.0343(11) Uani 1 d A 1
H72A H 0.2181 -0.3006 0.2773 0.051 Uiso 1 calc A 1
H72B H 0.1836 -0.3893 0.2787 0.051 Uiso 1 calc A 1
H72C H 0.0923 -0.2879 0.2854 0.051 Uiso 1 calc A 1
C73 C 0.2770(3) -0.3261(4) 0.1591(2) 0.0308(11) Uani 1 d A 1
H73A H 0.277 -0.3043 0.1115 0.046 Uiso 1 calc A 1
H73B H 0.3002 -0.3975 0.1736 0.046 Uiso 1 calc A 1
H73C H 0.3271 -0.3047 0.1722 0.046 Uiso 1 calc A 1
C74 C 0.0868(3) -0.3202(3) 0.1703(2) 0.0284(10) Uani 1 d A 1
H74A H 0.0141 -0.2978 0.1927 0.043 Uiso 1 calc A 1
H74B H 0.1159 -0.3917 0.1826 0.043 Uiso 1 calc A 1
H74C H 0.0827 -0.2955 0.1231 0.043 Uiso 1 calc A 1
C75 C -0.1296(3) 0.0520(3) 0.1121(2) 0.0287(11) Uani 1 d A 1
C76 C -0.1846(4) -0.0129(4) 0.1028(3) 0.0378(13) Uani 1 d A 1
H76A H -0.1966 -0.0577 0.1449 0.057 Uiso 1 calc A 1
H76B H -0.1377 -0.0504 0.0725 0.057 Uiso 1 calc A 1
H76C H -0.2545 0.0282 0.0849 0.057 Uiso 1 calc A 1
C77 C -0.1145(4) 0.1224(4) 0.0459(3) 0.0401(13) Uani 1 d A 1
H77A H -0.1853 0.1614 0.0288 0.06 Uiso 1 calc A 1
H77B H -0.0671 0.0853 0.0156 0.06 Uiso 1 calc A 1
H77C H -0.0813 0.1657 0.0509 0.06 Uiso 1 calc A 1
C78 C -0.2051(4) 0.1095(4) 0.1594(3) 0.0421(14) Uani 1 d A 1
H78A H -0.2141 0.0641 0.2018 0.063 Uiso 1 calc A 1
H78B H -0.2761 0.1472 0.1422 0.063 Uiso 1 calc A 1
H78C H -0.1735 0.1539 0.1643 0.063 Uiso 1 calc A 1



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O1 1.923(3) . ?
W1 O2 1.934(3) . ?
W1 S2 2.1695(10) . ?
W1 S1 2.1698(11) . ?
W1 N22 2.366(3) . ?
W1 N8 2.378(3) . ?
O1 C1 1.360(5) . ?
O2 C15 1.374(5) . ?
N8 C7 1.478(5) . ?
N8 C16 1.480(5) . ?
N8 C9 1.490(5) . ?
C1 C6 1.388(6) . ?
C1 C2 1.413(5) . ?
C2 C3 1.383(6) . ?
C2 C23 1.536(6) . ?
C3 C4 1.394(6) . ?
C3 H3 0.95 . ?
C4 C5 1.385(6) . ?
C4 C27 1.529(6) . ?
C5 C6 1.392(6) . ?
C5 H5 0.95 . ?
C6 C7 1.520(5) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C9 C10 1.495(6) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 C11 1.382(6) . ?
C10 C15 1.387(6) . ?
C11 C12 1.396(6) . ?
C11 H11 0.95 . ?
C12 C13 1.373(6) . ?
C12 C31 1.532(6) . ?
C13 C14 1.406(6) . ?
C13 H13 0.95 . ?
C14 C15 1.404(6) . ?
C14 C35 1.538(5) . ?
C16 C17 1.497(6) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 N22 1.343(5) . ?
C17 C18 1.390(6) . ?
C18 C19 1.385(6) . ?
C18 H18 0.95 . ?
C19 C20 1.385(7) . ?
C19 H19 0.95 . ?
C20 C21 1.368(6) . ?
C20 H20 0.95 . ?
C21 N22 1.356(5) . ?
C21 H21 0.95 . ?
C23 C25 1.530(7) . ?
C23 C26 1.537(7) . ?
C23 C24 1.538(6) . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 C28 1.522(7) . ?
C27 C30 1.539(6) . ?
C27 C29 1.549(6) . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 C32 1.525(6) . ?
C31 C33 1.532(6) . ?
C31 C34 1.542(6) . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 C37 1.527(5) . ?
C35 C38 1.537(6) . ?
C35 C36 1.538(5) . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
W2 O3 1.930(3) . ?
W2 O4 1.944(3) . ?
W2 S4 2.1582(12) . ?
W2 S3 2.1753(10) . ?
W2 N48 2.361(3) . ?
W2 N62 2.377(4) . ?
O3 C41 1.362(4) . ?
O4 C55 1.357(5) . ?
N48 C56 1.487(5) . ?
N48 C47 1.493(5) . ?
N48 C49 1.507(5) . ?
C41 C46 1.391(6) . ?
C41 C42 1.417(6) . ?
C42 C43 1.398(5) . ?
C42 C63 1.527(6) . ?
C43 C44 1.392(6) . ?
C43 H43 0.95 . ?
C44 C45 1.386(6) . ?
C44 C67 1.534(6) . ?
C45 C46 1.393(5) . ?
C45 H45 0.95 . ?
C46 C47 1.510(5) . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C49 C50 1.494(5) . ?
C49 H49A 0.99 . ?
C49 H49B 0.99 . ?
C50 C51 1.379(6) . ?
C50 C55 1.405(5) . ?
C51 C52 1.389(5) . ?
C51 H51 0.95 . ?
C52 C53 1.397(5) . ?
C52 C71 1.526(6) . ?
C53 C54 1.386(6) . ?
C53 H53 0.95 . ?
C54 C55 1.412(6) . ?
C54 C75 1.537(6) . ?
C56 C57 1.498(6) . ?
C56 H56A 0.99 . ?
C56 H56B 0.99 . ?
C57 N62 1.345(5) . ?
C57 C58 1.374(6) . ?
C58 C59 1.376(7) . ?
C58 H58 0.95 . ?
C59 C60 1.379(7) . ?
C59 H59 0.95 . ?
C60 C61 1.376(7) . ?
C60 H60 0.95 . ?
C61 N62 1.348(5) . ?
C61 H61 0.95 . ?
C63 C65 1.529(7) . ?
C63 C66 1.536(7) . ?
C63 C64 1.540(6) . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C66 H66A 0.98 . ?
C66 H66B 0.98 . ?
C66 H66C 0.98 . ?
C67 C68 1.522(7) . ?
C67 C70 1.534(7) . ?
C67 C69 1.537(6) . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C69 H69A 0.98 . ?
C69 H69B 0.98 . ?
C69 H69C 0.98 . ?
C70 H70A 0.98 . ?
C70 H70B 0.98 . ?
C70 H70C 0.98 . ?
C71 C73 1.533(6) . ?
C71 C74 1.538(6) . ?
C71 C72 1.538(6) . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
C73 H73A 0.98 . ?
C73 H73B 0.98 . ?
C73 H73C 0.98 . ?
C74 H74A 0.98 . ?
C74 H74B 0.98 . ?
C74 H74C 0.98 . ?
C75 C78 1.529(6) . ?
C75 C77 1.530(7) . ?
C75 C76 1.539(6) . ?
C76 H76A 0.98 . ?
C76 H76B 0.98 . ?
C76 H76C 0.98 . ?
C77 H77A 0.98 . ?
C77 H77B 0.98 . ?
C77 H77C 0.98 . ?
C78 H78A 0.98 . ?
C78 H78B 0.98 . ?
C78 H78C 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 W1 O2 154.31(12) . . ?
O1 W1 S2 96.80(8) . . ?
O2 W1 S2 97.63(8) . . ?
O1 W1 S1 97.58(9) . . ?
O2 W1 S1 98.89(9) . . ?
S2 W1 S1 105.45(4) . . ?
O1 W1 N22 80.66(11) . . ?
O2 W1 N22 79.37(11) . . ?
S2 W1 N22 163.16(9) . . ?
S1 W1 N22 91.39(9) . . ?
O1 W1 N8 76.73(11) . . ?
O2 W1 N8 81.74(11) . . ?
S2 W1 N8 91.57(8) . . ?
S1 W1 N8 162.66(8) . . ?
N22 W1 N8 71.61(12) . . ?
C1 O1 W1 137.9(2) . . ?
C15 O2 W1 137.2(2) . . ?
C7 N8 C16 108.4(3) . . ?
C7 N8 C9 106.7(3) . . ?
C16 N8 C9 109.4(3) . . ?
C7 N8 W1 110.4(2) . . ?
C16 N8 W1 111.0(2) . . ?
C9 N8 W1 110.8(2) . . ?
O1 C1 C6 121.4(3) . . ?
O1 C1 C2 117.9(4) . . ?
C6 C1 C2 120.7(4) . . ?
C3 C2 C1 116.8(4) . . ?
C3 C2 C23 122.0(4) . . ?
C1 C2 C23 121.3(4) . . ?
C2 C3 C4 124.2(4) . . ?
C2 C3 H3 117.9 . . ?
C4 C3 H3 117.9 . . ?
C5 C4 C3 117.1(4) . . ?
C5 C4 C27 122.4(4) . . ?
C3 C4 C27 120.5(4) . . ?
C4 C5 C6 121.3(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 119.9(4) . . ?
C1 C6 C7 122.9(4) . . ?
C5 C6 C7 117.2(4) . . ?
N8 C7 C6 115.6(3) . . ?
N8 C7 H7A 108.4 . . ?
C6 C7 H7A 108.4 . . ?
N8 C7 H7B 108.4 . . ?
C6 C7 H7B 108.4 . . ?
H7A C7 H7B 107.4 . . ?
N8 C9 C10 114.3(3) . . ?
N8 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
N8 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C11 C10 C15 120.4(4) . . ?
C11 C10 C9 120.9(4) . . ?
C15 C10 C9 118.7(4) . . ?
C10 C11 C12 120.4(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 117.1(4) . . ?
C13 C12 C31 122.8(4) . . ?
C11 C12 C31 120.1(4) . . ?
C12 C13 C14 125.2(4) . . ?
C12 C13 H13 117.4 . . ?
C14 C13 H13 117.4 . . ?
C15 C14 C13 114.8(4) . . ?
C15 C14 C35 124.2(4) . . ?
C13 C14 C35 121.0(4) . . ?
O2 C15 C10 117.0(4) . . ?
O2 C15 C14 121.6(4) . . ?
C10 C15 C14 121.4(4) . . ?
N8 C16 C17 112.6(3) . . ?
N8 C16 H16A 109.1 . . ?
C17 C16 H16A 109.1 . . ?
N8 C16 H16B 109.1 . . ?
C17 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
N22 C17 C18 122.6(4) . . ?
N22 C17 C16 116.0(3) . . ?
C18 C17 C16 121.3(4) . . ?
C19 C18 C17 118.9(4) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C20 C19 C18 118.6(4) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
C21 C20 C19 119.5(4) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
N22 C21 C20 122.7(4) . . ?
N22 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C17 N22 C21 117.7(4) . . ?
C17 N22 W1 117.5(3) . . ?
C21 N22 W1 123.9(3) . . ?
C25 C23 C2 110.7(4) . . ?
C25 C23 C26 110.2(4) . . ?
C2 C23 C26 109.9(4) . . ?
C25 C23 C24 107.2(4) . . ?
C2 C23 C24 110.9(4) . . ?
C26 C23 C24 107.8(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C4 112.9(4) . . ?
C28 C27 C30 108.1(4) . . ?
C4 C27 C30 108.2(4) . . ?
C28 C27 C29 108.9(4) . . ?
C4 C27 C29 110.0(4) . . ?
C30 C27 C29 108.6(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C33 108.5(4) . . ?
C32 C31 C12 110.5(4) . . ?
C33 C31 C12 111.8(4) . . ?
C32 C31 C34 109.0(4) . . ?
C33 C31 C34 108.9(4) . . ?
C12 C31 C34 108.0(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C35 C38 109.2(3) . . ?
C37 C35 C36 108.6(3) . . ?
C38 C35 C36 106.9(3) . . ?
C37 C35 C14 109.5(3) . . ?
C38 C35 C14 111.9(3) . . ?
C36 C35 C14 110.7(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O3 W2 O4 154.75(12) . . ?
O3 W2 S4 97.08(9) . . ?
O4 W2 S4 97.64(9) . . ?
O3 W2 S3 96.76(8) . . ?
O4 W2 S3 98.99(8) . . ?
S4 W2 S3 105.26(4) . . ?
O3 W2 N48 76.28(11) . . ?
O4 W2 N48 82.05(11) . . ?
S4 W2 N48 95.19(9) . . ?
S3 W2 N48 159.13(9) . . ?
O3 W2 N62 81.66(12) . . ?
O4 W2 N62 78.96(12) . . ?
S4 W2 N62 165.51(9) . . ?
S3 W2 N62 89.21(9) . . ?
N48 W2 N62 70.44(11) . . ?
C41 O3 W2 136.9(2) . . ?
C55 O4 W2 137.2(3) . . ?
C56 N48 C47 108.9(3) . . ?
C56 N48 C49 109.4(3) . . ?
C47 N48 C49 105.5(3) . . ?
C56 N48 W2 112.2(2) . . ?
C47 N48 W2 109.5(2) . . ?
C49 N48 W2 111.2(2) . . ?
O3 C41 C46 120.6(4) . . ?
O3 C41 C42 118.8(3) . . ?
C46 C41 C42 120.6(3) . . ?
C43 C42 C41 116.8(4) . . ?
C43 C42 C63 121.4(4) . . ?
C41 C42 C63 121.8(3) . . ?
C44 C43 C42 123.7(4) . . ?
C44 C43 H43 118.2 . . ?
C42 C43 H43 118.2 . . ?
C45 C44 C43 117.5(4) . . ?
C45 C44 C67 118.5(4) . . ?
C43 C44 C67 124.0(4) . . ?
C44 C45 C46 121.4(4) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 H45 119.3 . . ?
C41 C46 C45 120.0(4) . . ?
C41 C46 C47 123.6(4) . . ?
C45 C46 C47 116.5(4) . . ?
N48 C47 C46 114.5(3) . . ?
N48 C47 H47A 108.6 . . ?
C46 C47 H47A 108.6 . . ?
N48 C47 H47B 108.6 . . ?
C46 C47 H47B 108.6 . . ?
H47A C47 H47B 107.6 . . ?
C50 C49 N48 114.3(3) . . ?
C50 C49 H49A 108.7 . . ?
N48 C49 H49A 108.7 . . ?
C50 C49 H49B 108.7 . . ?
N48 C49 H49B 108.7 . . ?
H49A C49 H49B 107.6 . . ?
C51 C50 C55 120.5(4) . . ?
C51 C50 C49 121.7(4) . . ?
C55 C50 C49 117.6(4) . . ?
C50 C51 C52 121.4(4) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 H51 119.3 . . ?
C51 C52 C53 116.6(4) . . ?
C51 C52 C71 120.8(3) . . ?
C53 C52 C71 122.5(4) . . ?
C54 C53 C52 124.6(4) . . ?
C54 C53 H53 117.7 . . ?
C52 C53 H53 117.7 . . ?
C53 C54 C55 116.6(4) . . ?
C53 C54 C75 122.1(4) . . ?
C55 C54 C75 121.2(4) . . ?
O4 C55 C50 117.3(4) . . ?
O4 C55 C54 122.9(4) . . ?
C50 C55 C54 119.8(4) . . ?
N48 C56 C57 111.9(3) . . ?
N48 C56 H56A 109.2 . . ?
C57 C56 H56A 109.2 . . ?
N48 C56 H56B 109.2 . . ?
C57 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
N62 C57 C58 122.6(4) . . ?
N62 C57 C56 115.5(4) . . ?
C58 C57 C56 121.8(4) . . ?
C57 C58 C59 119.5(5) . . ?
C57 C58 H58 120.2 . . ?
C59 C58 H58 120.2 . . ?
C58 C59 C60 118.5(5) . . ?
C58 C59 H59 120.8 . . ?
C60 C59 H59 120.8 . . ?
C61 C60 C59 119.3(4) . . ?
C61 C60 H60 120.3 . . ?
C59 C60 H60 120.3 . . ?
N62 C61 C60 122.5(4) . . ?
N62 C61 H61 118.7 . . ?
C60 C61 H61 118.7 . . ?
C57 N62 C61 117.5(4) . . ?
C57 N62 W2 118.7(3) . . ?
C61 N62 W2 123.4(3) . . ?
C42 C63 C65 110.4(4) . . ?
C42 C63 C66 110.0(4) . . ?
C65 C63 C66 109.7(4) . . ?
C42 C63 C64 112.5(3) . . ?
C65 C63 C64 107.3(4) . . ?
C66 C63 C64 106.8(4) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C70 109.5(4) . . ?
C68 C67 C44 109.4(4) . . ?
C70 C67 C44 110.0(4) . . ?
C68 C67 C69 107.9(4) . . ?
C70 C67 C69 107.8(4) . . ?
C44 C67 C69 112.1(4) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C52 C71 C73 110.5(4) . . ?
C52 C71 C74 113.0(3) . . ?
C73 C71 C74 107.8(3) . . ?
C52 C71 C72 108.2(3) . . ?
C73 C71 C72 108.3(4) . . ?
C74 C71 C72 108.9(4) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C78 C75 C77 109.7(4) . . ?
C78 C75 C54 110.7(4) . . ?
C77 C75 C54 109.7(4) . . ?
C78 C75 C76 108.0(4) . . ?
C77 C75 C76 108.1(4) . . ?
C54 C75 C76 110.6(4) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C7 H7A S2 0.99 2.71 3.283(4) 117.0 .
C16 H16B S3 0.99 2.75 3.711(4) 163.3 2_565
C21 H21 S1 0.95 2.79 3.372(4) 120.4 .
C47 H47A S4 0.99 2.76 3.333(5) 117.5 .
C47 H47B S1 0.99 2.90 3.873(4) 166.7 2_655
C56 H56B S2 0.99 2.79 3.761(4) 167.2 2_655
C61 H61 S3 0.95 2.72 3.306(5) 120.2 .


# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1052253'
_audit_update_record             
;
2015-03-05 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;

_audit_creation_date             2014-05-16T17:56:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C33 H51 N O3 S2 W, C H2 Cl2'
_chemical_formula_sum            'C34 H53 Cl2 N O3 S2 W'
_chemical_formula_weight         842.64
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.9889(2)
_cell_length_b                   17.3185(3)
_cell_length_c                   28.4713(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7390.73(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9443
_cell_measurement_theta_min      0.41
_cell_measurement_theta_max      28.28
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3424
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    3.416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_absorpt_correction_T_min  0.372
_exptl_absorpt_correction_T_max  0.431

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

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      -0.01465
_diffrn_orient_matrix_ub_12      0.035638
_diffrn_orient_matrix_ub_13      0.026537
_diffrn_orient_matrix_ub_21      0.045919
_diffrn_orient_matrix_ub_22      0.037351
_diffrn_orient_matrix_ub_23      -0.011534
_diffrn_orient_matrix_ub_31      -0.046129
_diffrn_orient_matrix_ub_32      0.025864
_diffrn_orient_matrix_ub_33      -0.019909
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_number            48488
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.934
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_number_total             8024
_reflns_number_gt                6351
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+13.1554P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8024
_refine_ls_number_parameters     401
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0527
_refine_ls_wR_factor_gt          0.0489
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.092

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 -0.849 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 1.00244(2) 0.12065(2) 0.72135(2) 0.01396(4) Uani 1 d . .
S1 S 1.09968(5) 0.04619(5) 0.68805(3) 0.02368(17) Uani 1 d . .
S2 S 1.07347(5) 0.22651(5) 0.73690(3) 0.02270(17) Uani 1 d . .
Cl1 Cl 0.76369(9) 0.37654(6) 0.82867(4) 0.0678(3) Uani 1 d . .
Cl2 Cl 0.72504(8) 0.29323(6) 0.91466(4) 0.0555(3) Uani 1 d . .
O1 O 1.00862(12) 0.07493(11) 0.78266(6) 0.0185(4) Uani 1 d . .
O2 O 0.94578(12) 0.15228(11) 0.66477(6) 0.0173(4) Uani 1 d . .
O18 O 0.89390(13) 0.01460(12) 0.71107(7) 0.0228(5) Uani 1 d . .
N8 N 0.86033(15) 0.15709(13) 0.75083(7) 0.0140(5) Uani 1 d . .
C1 C 0.96573(18) 0.06662(16) 0.82464(9) 0.0145(6) Uani 1 d . .
C2 C 0.99564(18) 0.01130(16) 0.85730(9) 0.0167(6) Uani 1 d . .
C3 C 0.94585(18) 0.00604(16) 0.89901(9) 0.0172(6) Uani 1 d . .
H3 H 0.9645 -0.0305 0.9219 0.021 Uiso 1 calc . .
C4 C 0.87140(18) 0.05054(17) 0.90907(10) 0.0177(6) Uani 1 d . .
C5 C 0.84608(18) 0.10536(17) 0.87565(9) 0.0179(6) Uani 1 d . .
H5 H 0.7955 0.1371 0.8815 0.021 Uiso 1 calc . .
C6 C 0.89311(18) 0.11438(16) 0.83428(10) 0.0159(6) Uani 1 d . .
C7 C 0.86985(18) 0.17954(17) 0.80146(9) 0.0163(6) Uani 1 d . .
H7A H 0.8131 0.203 0.812 0.02 Uiso 1 calc . .
H7B H 0.9167 0.2196 0.8039 0.02 Uiso 1 calc . .
C9 C 0.83055(19) 0.22938(16) 0.72628(9) 0.0168(6) Uani 1 d . .
H9A H 0.8782 0.2687 0.729 0.02 Uiso 1 calc . .
H9B H 0.777 0.2498 0.7425 0.02 Uiso 1 calc . .
C10 C 0.80882(17) 0.21803(16) 0.67500(9) 0.0148(6) Uani 1 d . .
C11 C 0.72814(19) 0.24338(17) 0.65683(10) 0.0185(6) Uani 1 d . .
H11 H 0.6859 0.2669 0.6772 0.022 Uiso 1 calc . .
C12 C 0.70775(18) 0.23502(16) 0.60926(10) 0.0171(6) Uani 1 d . .
C13 C 0.77321(18) 0.20218(17) 0.58079(9) 0.0181(6) Uani 1 d . .
H13 H 0.7614 0.1984 0.5481 0.022 Uiso 1 calc . .
C14 C 0.85489(18) 0.17452(16) 0.59706(9) 0.0161(6) Uani 1 d . .
C15 C 0.87002(18) 0.18191(16) 0.64561(9) 0.0158(6) Uani 1 d . .
C16 C 0.78857(18) 0.09807(16) 0.74553(10) 0.0177(6) Uani 1 d . .
H16A H 0.7561 0.1077 0.7158 0.021 Uiso 1 calc . .
H16B H 0.7456 0.1037 0.7717 0.021 Uiso 1 calc . .
C17 C 0.82360(19) 0.01690(17) 0.74521(10) 0.0204(6) Uani 1 d . .
H17A H 0.8467 0.0028 0.7766 0.025 Uiso 1 calc . .
H17B H 0.7756 -0.0198 0.7366 0.025 Uiso 1 calc . .
C19 C 0.9180(2) -0.06331(18) 0.69997(13) 0.0353(8) Uani 1 d . .
H19A H 0.9401 -0.0891 0.7283 0.053 Uiso 1 calc . .
H19B H 0.9647 -0.0632 0.6759 0.053 Uiso 1 calc . .
H19C H 0.8655 -0.0909 0.6881 0.053 Uiso 1 calc . .
C20 C 1.08142(19) -0.03507(16) 0.85049(9) 0.0177(6) Uani 1 d . .
C21 C 1.15994(19) 0.02158(18) 0.85426(11) 0.0263(7) Uani 1 d . .
H21A H 1.1541 0.0615 0.8301 0.039 Uiso 1 calc . .
H21B H 1.2161 -0.0064 0.8497 0.039 Uiso 1 calc . .
H21C H 1.1597 0.0457 0.8854 0.039 Uiso 1 calc . .
C22 C 1.0845(2) -0.07689(18) 0.80276(10) 0.0262(7) Uani 1 d . .
H22A H 1.033 -0.1114 0.8 0.039 Uiso 1 calc . .
H22B H 1.1397 -0.1071 0.8005 0.039 Uiso 1 calc . .
H22C H 1.083 -0.0387 0.7774 0.039 Uiso 1 calc . .
C23 C 1.0934(2) -0.09763(19) 0.88830(11) 0.0277(7) Uani 1 d . .
H23A H 1.097 -0.0732 0.9193 0.042 Uiso 1 calc . .
H23B H 1.1484 -0.1265 0.8822 0.042 Uiso 1 calc . .
H23C H 1.0424 -0.133 0.8875 0.042 Uiso 1 calc . .
C24 C 0.82059(19) 0.04629(18) 0.95571(10) 0.0211(7) Uani 1 d . .
C25 C 0.8517(2) -0.02125(19) 0.98648(10) 0.0267(7) Uani 1 d . .
H25A H 0.8443 -0.0698 0.9692 0.04 Uiso 1 calc . .
H25B H 0.8159 -0.0229 1.0153 0.04 Uiso 1 calc . .
H25C H 0.9147 -0.0142 0.9946 0.04 Uiso 1 calc . .
C26 C 0.72008(19) 0.0361(2) 0.94634(11) 0.0332(8) Uani 1 d . .
H26A H 0.6982 0.0797 0.9276 0.05 Uiso 1 calc . .
H26B H 0.688 0.0343 0.9763 0.05 Uiso 1 calc . .
H26C H 0.7101 -0.0121 0.9291 0.05 Uiso 1 calc . .
C27 C 0.8373(2) 0.12193(19) 0.98285(11) 0.0306(8) Uani 1 d . .
H27A H 0.9013 0.1276 0.989 0.046 Uiso 1 calc . .
H27B H 0.8049 0.1205 1.0127 0.046 Uiso 1 calc . .
H27C H 0.8162 0.1658 0.9641 0.046 Uiso 1 calc . .
C28 C 0.61803(18) 0.26187(17) 0.58885(10) 0.0195(6) Uani 1 d . .
C29 C 0.54402(19) 0.2578(2) 0.62554(11) 0.0315(8) Uani 1 d . .
H29A H 0.54 0.2052 0.6379 0.047 Uiso 1 calc . .
H29B H 0.4871 0.2721 0.611 0.047 Uiso 1 calc . .
H29C H 0.5574 0.2937 0.6512 0.047 Uiso 1 calc . .
C30 C 0.6272(2) 0.3453(2) 0.57247(14) 0.0418(10) Uani 1 d . .
H30A H 0.5689 0.3647 0.5624 0.063 Uiso 1 calc . .
H30B H 0.6692 0.3478 0.5461 0.063 Uiso 1 calc . .
H30C H 0.6495 0.3771 0.5984 0.063 Uiso 1 calc . .
C31 C 0.5887(2) 0.2112(2) 0.54764(13) 0.0477(11) Uani 1 d . .
H31A H 0.5874 0.1571 0.5576 0.072 Uiso 1 calc . .
H31B H 0.6309 0.2173 0.5216 0.072 Uiso 1 calc . .
H31C H 0.529 0.2269 0.5374 0.072 Uiso 1 calc . .
C32 C 0.92422(19) 0.13848(17) 0.56429(10) 0.0197(6) Uani 1 d . .
C33 C 0.8943(2) 0.14170(19) 0.51271(10) 0.0249(7) Uani 1 d . .
H33A H 0.8379 0.1136 0.5091 0.03 Uiso 1 calc . .
H33B H 0.94 0.1179 0.4928 0.03 Uiso 1 calc . .
H33C H 0.8859 0.1956 0.5033 0.03 Uiso 1 calc . .
C34 C 1.01323(18) 0.1825(2) 0.56808(11) 0.0269(7) Uani 1 d . .
H34A H 1.0035 0.2371 0.5607 0.032 Uiso 1 calc . .
H34B H 1.0563 0.1606 0.5459 0.032 Uiso 1 calc . .
H34C H 1.0366 0.1777 0.6001 0.032 Uiso 1 calc . .
C35 C 0.9384(2) 0.05292(18) 0.57712(11) 0.0304(8) Uani 1 d . .
H35A H 0.9617 0.0492 0.6092 0.036 Uiso 1 calc . .
H35B H 0.9811 0.0297 0.5552 0.036 Uiso 1 calc . .
H35C H 0.8814 0.0254 0.5751 0.036 Uiso 1 calc . .
C36 C 0.6810(3) 0.3328(3) 0.86277(14) 0.0504(11) Uani 1 d . .
H36A H 0.652 0.2914 0.8443 0.06 Uiso 1 calc . .
H36B H 0.635 0.3716 0.8709 0.06 Uiso 1 calc . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O2 1.9017(18) . ?
W1 O1 1.9190(18) . ?
W1 S1 2.1646(7) . ?
W1 S2 2.1657(8) . ?
W1 N8 2.375(2) . ?
W1 O18 2.471(2) . ?
Cl1 C36 1.747(4) . ?
Cl2 C36 1.757(4) . ?
O1 C1 1.365(3) . ?
O2 C15 1.360(3) . ?
O18 C19 1.432(4) . ?
O18 C17 1.434(3) . ?
N8 C16 1.492(4) . ?
N8 C7 1.500(3) . ?
N8 C9 1.502(3) . ?
C1 C6 1.394(4) . ?
C1 C2 1.408(4) . ?
C2 C3 1.406(4) . ?
C2 C20 1.528(4) . ?
C3 C4 1.386(4) . ?
C3 H3 0.95 . ?
C4 C5 1.397(4) . ?
C4 C24 1.533(4) . ?
C5 C6 1.381(4) . ?
C5 H5 0.95 . ?
C6 C7 1.506(4) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C9 C10 1.509(4) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 C11 1.387(4) . ?
C10 C15 1.390(4) . ?
C11 C12 1.396(4) . ?
C11 H11 0.95 . ?
C12 C13 1.394(4) . ?
C12 C28 1.537(4) . ?
C13 C14 1.394(4) . ?
C13 H13 0.95 . ?
C14 C15 1.407(4) . ?
C14 C32 1.530(4) . ?
C16 C17 1.500(4) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 C21 1.536(4) . ?
C20 C23 1.538(4) . ?
C20 C22 1.541(4) . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 C25 1.534(4) . ?
C24 C26 1.540(4) . ?
C24 C27 1.541(4) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 C30 1.525(4) . ?
C28 C29 1.525(4) . ?
C28 C31 1.529(4) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 C33 1.537(4) . ?
C32 C34 1.540(4) . ?
C32 C35 1.541(4) . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 W1 O1 155.63(8) . . ?
O2 W1 S1 95.82(6) . . ?
O1 W1 S1 96.89(6) . . ?
O2 W1 S2 98.57(6) . . ?
O1 W1 S2 98.02(6) . . ?
S1 W1 S2 105.24(3) . . ?
O2 W1 N8 79.76(7) . . ?
O1 W1 N8 80.29(8) . . ?
S1 W1 N8 156.49(6) . . ?
S2 W1 N8 98.26(6) . . ?
O2 W1 O18 79.61(8) . . ?
O1 W1 O18 80.37(8) . . ?
S1 W1 O18 87.06(5) . . ?
S2 W1 O18 167.70(5) . . ?
N8 W1 O18 69.44(7) . . ?
C1 O1 W1 144.83(17) . . ?
C15 O2 W1 145.20(17) . . ?
C19 O18 C17 111.2(2) . . ?
C19 O18 W1 124.09(18) . . ?
C17 O18 W1 112.51(16) . . ?
C16 N8 C7 110.1(2) . . ?
C16 N8 C9 108.1(2) . . ?
C7 N8 C9 105.0(2) . . ?
C16 N8 W1 115.40(16) . . ?
C7 N8 W1 108.86(15) . . ?
C9 N8 W1 108.89(16) . . ?
O1 C1 C6 118.5(2) . . ?
O1 C1 C2 120.0(2) . . ?
C6 C1 C2 121.5(2) . . ?
C3 C2 C1 115.6(2) . . ?
C3 C2 C20 121.3(2) . . ?
C1 C2 C20 122.8(2) . . ?
C4 C3 C2 124.5(3) . . ?
C4 C3 H3 117.8 . . ?
C2 C3 H3 117.8 . . ?
C3 C4 C5 117.1(3) . . ?
C3 C4 C24 123.5(3) . . ?
C5 C4 C24 119.2(3) . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 C7 119.7(2) . . ?
C1 C6 C7 120.2(2) . . ?
N8 C7 C6 115.1(2) . . ?
N8 C7 H7A 108.5 . . ?
C6 C7 H7A 108.5 . . ?
N8 C7 H7B 108.5 . . ?
C6 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
N8 C9 C10 113.9(2) . . ?
N8 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
N8 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 C15 119.6(2) . . ?
C11 C10 C9 120.5(2) . . ?
C15 C10 C9 119.9(2) . . ?
C10 C11 C12 121.3(3) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 116.9(3) . . ?
C13 C12 C28 121.3(2) . . ?
C11 C12 C28 121.8(2) . . ?
C14 C13 C12 124.4(3) . . ?
C14 C13 H13 117.8 . . ?
C12 C13 H13 117.8 . . ?
C13 C14 C15 115.9(2) . . ?
C13 C14 C32 122.3(2) . . ?
C15 C14 C32 121.8(2) . . ?
O2 C15 C10 118.6(2) . . ?
O2 C15 C14 119.6(2) . . ?
C10 C15 C14 121.7(2) . . ?
N8 C16 C17 113.0(2) . . ?
N8 C16 H16A 109 . . ?
C17 C16 H16A 109 . . ?
N8 C16 H16B 109 . . ?
C17 C16 H16B 109 . . ?
H16A C16 H16B 107.8 . . ?
O18 C17 C16 106.7(2) . . ?
O18 C17 H17A 110.4 . . ?
C16 C17 H17A 110.4 . . ?
O18 C17 H17B 110.4 . . ?
C16 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
O18 C19 H19A 109.5 . . ?
O18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C2 C20 C21 107.5(2) . . ?
C2 C20 C23 112.3(2) . . ?
C21 C20 C23 108.2(2) . . ?
C2 C20 C22 112.6(2) . . ?
C21 C20 C22 109.8(2) . . ?
C23 C20 C22 106.4(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 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C4 C24 C25 112.4(2) . . ?
C4 C24 C26 110.0(2) . . ?
C25 C24 C26 108.0(3) . . ?
C4 C24 C27 108.2(2) . . ?
C25 C24 C27 108.2(2) . . ?
C26 C24 C27 110.1(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C29 108.6(3) . . ?
C30 C28 C31 109.6(3) . . ?
C29 C28 C31 106.9(3) . . ?
C30 C28 C12 108.9(2) . . ?
C29 C28 C12 111.3(2) . . ?
C31 C28 C12 111.6(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C14 C32 C33 111.7(2) . . ?
C14 C32 C34 110.1(2) . . ?
C33 C32 C34 107.6(2) . . ?
C14 C32 C35 110.0(2) . . ?
C33 C32 C35 107.5(2) . . ?
C34 C32 C35 109.9(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 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 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Cl1 C36 Cl2 111.7(2) . . ?
Cl1 C36 H36A 109.3 . . ?
Cl2 C36 H36A 109.3 . . ?
Cl1 C36 H36B 109.3 . . ?
Cl2 C36 H36B 109.3 . . ?
H36A C36 H36B 107.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C7 H7B S2 0.99 3.03 3.654(3) 122.2 .
C9 H9A S2 0.99 3.02 3.654(3) 122.6 .
C19 H19B S1 0.98 2.79 3.336(4) 115.6 .
C36 H36A S2 0.99 2.83 3.747(4) 154.9 6_557
C7 H7B S2 0.99 3.03 3.654(3) 122.2 .
C9 H9A S2 0.99 3.02 3.654(3) 122.6 .
C16 H16B S1 0.99 2.66 3.521(3) 145.2 6_557
C19 H19B S1 0.98 2.79 3.336(4) 115.6 .
C36 H36A S2 0.99 2.83 3.747(4) 154.9 6_557

# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
####################################################################### 
# 
# 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_4dt
_database_code_depnum_ccdc_archive 'CCDC 1052254'
_audit_update_record             
;
2015-03-05 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;
_audit_creation_date             2015-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.12 svn.r3133 for OlexSys, GUI svn.r4987)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C42 H64 N2 O6 S2 W), 3(C2 H3 N)'
_chemical_formula_sum            'C90 H137 N7 O12 S4 W2'
_chemical_formula_weight         2005.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C90 H73 N7 O8 S4 W2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.18664(9)
_cell_length_b                   34.93266(18)
_cell_length_c                   18.54984(10)
_cell_angle_alpha                90
_cell_angle_beta                 113.6854(6)
_cell_angle_gamma                90
_cell_volume                     9605.33(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22537
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      76.4740
_cell_measurement_theta_min      2.8900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.644
_exptl_absorpt_correction_T_max  0.628
_exptl_absorpt_correction_T_min  0.245
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4136
_exptl_crystal_size_max          0.2318
_exptl_crystal_size_mid          0.1728
_exptl_crystal_size_min          0.1136
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34863
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.998
_diffrn_reflns_theta_min         2.893
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3953
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -44.00   25.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.3676   37.0000 -150.0000 138

#__ type_ start__ end____ width___ exp.time_
  2 omega   57.00   96.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       41.3676 -125.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
  3 omega   41.00  143.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000 -180.0000 204

#__ type_ start__ end____ width___ exp.time_
  4 omega   86.00  178.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  -30.0000 184

#__ type_ start__ end____ width___ exp.time_
  5 omega  100.00  178.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000  150.0000 156

#__ type_ start__ end____ width___ exp.time_
  6 omega   30.00  109.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000    0.0000 158

#__ type_ start__ end____ width___ exp.time_
  7 omega   29.00  104.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  120.0000 150

#__ type_ start__ end____ width___ exp.time_
  8 omega -114.00   -6.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.3676  -19.0000   30.0000 216
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0585479000
_diffrn_orient_matrix_UB_12      0.0183266000
_diffrn_orient_matrix_UB_13      0.0388002000
_diffrn_orient_matrix_UB_21      -0.0020796000
_diffrn_orient_matrix_UB_22      -0.0384143000
_diffrn_orient_matrix_UB_23      0.0400511000
_diffrn_orient_matrix_UB_31      0.0858204000
_diffrn_orient_matrix_UB_32      0.0115526000
_diffrn_orient_matrix_UB_33      0.0715227000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16708
_reflns_number_total             17789
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1133
_refine_ls_number_reflns         17789
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0233
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0257P)²+5.6122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0563
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C73A \\sim C73B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.002
C72A \\sim C72B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.002
C81 \\sim C82 \\sim C83 \\sim C84: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.002
C74A \\sim C74B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.002
3. Others
 Sof(C34B)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C35B)=Sof(H35D)=Sof(H35E)=
 Sof(H35F)=Sof(C36B)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(1)
 Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35A)=Sof(H35A)=Sof(H35B)=
 Sof(H35C)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(1)
 Sof(C72B)=Sof(H72D)=Sof(H72E)=Sof(H72F)=Sof(C73B)=Sof(H73D)=Sof(H73E)=
 Sof(H73F)=Sof(C74B)=Sof(H74D)=Sof(H74E)=Sof(H74F)=1-FVAR(2)
 Sof(C72A)=Sof(H72A)=Sof(H72B)=Sof(H72C)=Sof(C73A)=Sof(H73A)=Sof(H73B)=
 Sof(H73C)=Sof(C74A)=Sof(H74A)=Sof(H74B)=Sof(H74C)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C27B(H27A,H27B), C55(H55A,H55B), C57(H57A,H57B), C58(H58A,H58B),
 C60(H60A,H60B), C7(H7A,H7B), C9(H9A,H9B), C10(H10A,H10B), C12(H12A,H12B),
 C38(H38A,H38B), C47(H47A,H47B)
4.b Aromatic/amide H refined with riding coordinates:
 C51(H51), C53(H53), C62(H62), C64(H64), C3(H3), C5(H5), C14(H14), C16(H16)
4.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C28B(H28A,H28B,H28C), C68(H68A,H68B,H68C), C69(H69A,H69B,
 H69C), C70(H70A,H70B,H70C), C72A(H72A,H72B,H72C), C72B(H72D,H72E,H72F),
 C73A(H73A,H73B,H73C), C73B(H73D,H73E,H73F), C74A(H74A,H74B,H74C), C74B(H74D,
 H74E,H74F), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C78(H78A,H78B,H78C),
 C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C83(H83A,H83B,
 H83C), C84(H84A,H84B,H84C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C27(H27C,H27D,H27E), C28(H28D,H28E,H28F), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C34A(H34A,H34B,H34C), C34B(H34D,H34E,H34F),
 C35A(H35A,H35B,H35C), C35B(H35D,H35E,H35F), C36A(H36A,H36B,H36C), C36B(H36D,
 H36E,H36F), C37(H37A,H37B,H37C), C48(H48A,H48B,H48C), C90(H90A,H90B,H90C),
 C93(H93A,H93B,H93C), C87(H87A,H87B,H87C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W2 W 0.39121(2) 0.04587(2) 0.70704(2) 0.01783(3) Uani 1 1 d . . . . .
S3 S 0.34178(4) 0.08692(2) 0.77759(3) 0.02274(11) Uani 1 1 d . . . . .
S4 S 0.28899(4) 0.07674(2) 0.59543(3) 0.02366(11) Uani 1 1 d . . . . .
O3 O 0.30957(10) 0.00542(5) 0.70122(9) 0.0206(3) Uani 1 1 d . . . . .
O4 O 0.49319(10) 0.07529(5) 0.71507(9) 0.0216(3) Uani 1 1 d . . . . .
O25B O 0.16405(16) 0.14935(8) 0.51621(13) 0.0544(7) Uani 1 1 d . . . . .
O26B O 0.07926(12) 0.12621(6) 0.57687(12) 0.0377(4) Uani 1 1 d . . . . .
O32B O 0.18462(12) 0.17532(5) 0.71004(11) 0.0299(4) Uani 1 1 d . . . . .
O33B O 0.21303(13) 0.13369(5) 0.81012(10) 0.0319(4) Uani 1 1 d . . . . .
N56 N 0.47795(12) 0.00879(5) 0.81349(11) 0.0188(4) Uani 1 1 d . . . . .
N59 N 0.46092(12) 0.00266(6) 0.65222(11) 0.0211(4) Uani 1 1 d . . . . .
C8 C 0.17419(18) 0.16069(8) 0.84838(15) 0.0315(6) Uani 1 1 d . . . . .
H8A H 0.1924 0.1866 0.8426 0.038 Uiso 1 1 calc R . . . .
H8B H 0.1961 0.1549 0.9041 0.038 Uiso 1 1 calc R . . . .
C11 C 0.0730(2) 0.15766(10) 0.81128(18) 0.0426(7) Uani 1 1 d . . . . .
H11A H 0.0515 0.1641 0.7565 0.064 Uiso 1 1 calc GR . . . .
H11B H 0.0476 0.1750 0.8371 0.064 Uiso 1 1 calc GR . . . .
H11C H 0.0553 0.1319 0.8166 0.064 Uiso 1 1 calc GR . . . .
C23B C 0.23284(16) 0.11070(7) 0.63134(14) 0.0241(5) Uani 1 1 d . . . . .
C24B C 0.15709(18) 0.13142(8) 0.56864(15) 0.0311(6) Uani 1 1 d . . . . .
C27B C 0.0017(2) 0.14705(11) 0.5217(2) 0.0545(9) Uani 1 1 d . . . . .
H27A H -0.0533 0.1340 0.5165 0.065 Uiso 1 1 calc R . . . .
H27B H 0.0043 0.1475 0.4704 0.065 Uiso 1 1 calc R . . . .
C28B C -0.0001(3) 0.18695(12) 0.5491(2) 0.0641(11) Uani 1 1 d . . . . .
H28A H -0.0541 0.1995 0.5140 0.096 Uiso 1 1 calc GR . . . .
H28B H 0.0516 0.2006 0.5496 0.096 Uiso 1 1 calc GR . . . .
H28C H 0.0011 0.1865 0.6012 0.096 Uiso 1 1 calc GR . . . .
C30B C 0.25532(16) 0.11567(7) 0.70829(15) 0.0248(5) Uani 1 1 d . . . . .
C31B C 0.21301(16) 0.14495(7) 0.74076(14) 0.0253(5) Uani 1 1 d . . . . .
C49 C 0.28157(15) -0.01621(6) 0.74785(13) 0.0185(4) Uani 1 1 d . . . . .
C50 C 0.19373(15) -0.03178(7) 0.71808(13) 0.0208(4) Uani 1 1 d . . . . .
C51 C 0.17060(15) -0.05440(7) 0.76852(13) 0.0223(5) Uani 1 1 d . . . . .
H51 H 0.1135 -0.0655 0.7491 0.027 Uiso 1 1 calc R . . . .
C52 C 0.22788(15) -0.06155(7) 0.84684(13) 0.0217(4) Uani 1 1 d . . . . .
C53 C 0.31371(15) -0.04536(6) 0.87440(13) 0.0207(4) Uani 1 1 d . . . . .
H53 H 0.3539 -0.0500 0.9260 0.025 Uiso 1 1 calc R . . . .
C54 C 0.34091(14) -0.02227(6) 0.82633(13) 0.0190(4) Uani 1 1 d . . . . .
C55 C 0.42982(15) -0.00134(7) 0.86488(12) 0.0208(4) Uani 1 1 d . . . . .
H55A H 0.4190 0.0221 0.8877 0.025 Uiso 1 1 calc R . . . .
H55B H 0.4699 -0.0170 0.9079 0.025 Uiso 1 1 calc R . . . .
C57 C 0.50176(15) -0.02723(6) 0.78268(13) 0.0218(4) Uani 1 1 d . . . . .
H57A H 0.4496 -0.0440 0.7627 0.026 Uiso 1 1 calc R . . . .
H57B H 0.5495 -0.0405 0.8251 0.026 Uiso 1 1 calc R . . . .
C58 C 0.53247(15) -0.01847(7) 0.71793(14) 0.0242(5) Uani 1 1 d . . . . .
H58A H 0.5869 -0.0031 0.7387 0.029 Uiso 1 1 calc R . . . .
H58B H 0.5465 -0.0422 0.6980 0.029 Uiso 1 1 calc R . . . .
C60 C 0.50302(15) 0.02251(7) 0.60371(13) 0.0234(5) Uani 1 1 d . . . . .
H60A H 0.4561 0.0361 0.5614 0.028 Uiso 1 1 calc R . . . .
H60B H 0.5271 0.0032 0.5798 0.028 Uiso 1 1 calc R . . . .
C61 C 0.57707(15) 0.05029(7) 0.64721(13) 0.0233(5) Uani 1 1 d . . . . .
C62 C 0.65496(16) 0.05044(8) 0.63271(14) 0.0286(5) Uani 1 1 d . . . . .
H62 H 0.6631 0.0315 0.6010 0.034 Uiso 1 1 calc R . . . .
C63 C 0.72050(16) 0.07824(9) 0.66452(15) 0.0318(6) Uani 1 1 d . . . . .
C64 C 0.70387(16) 0.10752(8) 0.70876(14) 0.0297(5) Uani 1 1 d . . . . .
H64 H 0.7461 0.1271 0.7280 0.036 Uiso 1 1 calc R . . . .
C65 C 0.62664(15) 0.10871(7) 0.72529(13) 0.0238(5) Uani 1 1 d . . . . .
C66 C 0.56600(14) 0.07816(7) 0.69687(13) 0.0207(4) Uani 1 1 d . . . . .
C67 C 0.12305(15) -0.02172(8) 0.63523(13) 0.0261(5) Uani 1 1 d . . . . .
C68 C 0.15669(17) -0.03257(9) 0.57167(14) 0.0349(6) Uani 1 1 d . . . . .
H68A H 0.2076 -0.0169 0.5772 0.052 Uiso 1 1 calc GR . . . .
H68B H 0.1093 -0.0286 0.5206 0.052 Uiso 1 1 calc GR . . . .
H68C H 0.1742 -0.0590 0.5774 0.052 Uiso 1 1 calc GR . . . .
C69 C 0.10387(17) 0.02148(8) 0.63206(15) 0.0322(6) Uani 1 1 d . . . . .
H69A H 0.0813 0.0279 0.6711 0.048 Uiso 1 1 calc GR . . . .
H69B H 0.0597 0.0281 0.5808 0.048 Uiso 1 1 calc GR . . . .
H69C H 0.1586 0.0354 0.6423 0.048 Uiso 1 1 calc GR . . . .
C70 C 0.03348(17) -0.04281(10) 0.61674(15) 0.0391(7) Uani 1 1 d . . . . .
H70A H 0.0436 -0.0699 0.6185 0.059 Uiso 1 1 calc GR . . . .
H70B H -0.0091 -0.0357 0.5652 0.059 Uiso 1 1 calc GR . . . .
H70C H 0.0100 -0.0359 0.6550 0.059 Uiso 1 1 calc GR . . . .
C71 C 0.19530(16) -0.08596(7) 0.89912(14) 0.0258(5) Uani 1 1 d . . . . .
C72A C 0.0924(3) -0.0821(2) 0.8748(3) 0.0546(16) Uani 0.858(8) 1 d . U P A 1
H72A H 0.0761 -0.0556 0.8699 0.082 Uiso 0.858(8) 1 calc GR . P A 1
H72B H 0.0762 -0.0938 0.9142 0.082 Uiso 0.858(8) 1 calc GR . P A 1
H72C H 0.0610 -0.0947 0.8252 0.082 Uiso 0.858(8) 1 calc GR . P A 1
C72B C 0.114(2) -0.0722(14) 0.894(2) 0.054(2) Uani 0.142(8) 1 d . U P A 2
H72D H 0.1222 -0.0474 0.9185 0.082 Uiso 0.142(8) 1 calc GR . P A 2
H72E H 0.0892 -0.0894 0.9208 0.082 Uiso 0.142(8) 1 calc GR . P A 2
H72F H 0.0730 -0.0702 0.8399 0.082 Uiso 0.142(8) 1 calc GR . P A 2
C73A C 0.2196(4) -0.12714(11) 0.8959(4) 0.0549(14) Uani 0.858(8) 1 d . U P A 1
H73A H 0.1882 -0.1367 0.8433 0.082 Uiso 0.858(8) 1 calc GR . P A 1
H73B H 0.2028 -0.1418 0.9316 0.082 Uiso 0.858(8) 1 calc GR . P A 1
H73C H 0.2835 -0.1293 0.9106 0.082 Uiso 0.858(8) 1 calc GR . P A 1
C73B C 0.177(3) -0.1280(8) 0.853(2) 0.054(2) Uani 0.142(8) 1 d . U P A 2
H73D H 0.1363 -0.1246 0.7993 0.081 Uiso 0.142(8) 1 calc GR . P A 2
H73E H 0.1505 -0.1453 0.8785 0.081 Uiso 0.142(8) 1 calc GR . P A 2
H73F H 0.2329 -0.1383 0.8560 0.081 Uiso 0.142(8) 1 calc GR . P A 2
C74A C 0.2389(3) -0.07212(15) 0.9853(2) 0.0478(12) Uani 0.858(8) 1 d . U P A 1
H74A H 0.3028 -0.0765 1.0059 0.072 Uiso 0.858(8) 1 calc GR . P A 1
H74B H 0.2135 -0.0860 1.0162 0.072 Uiso 0.858(8) 1 calc GR . P A 1
H74C H 0.2276 -0.0453 0.9874 0.072 Uiso 0.858(8) 1 calc GR . P A 1
C74B C 0.266(2) -0.0929(10) 0.9766(13) 0.0491(18) Uani 0.142(8) 1 d . U P A 2
H74D H 0.3135 -0.1077 0.9713 0.074 Uiso 0.142(8) 1 calc GR . P A 2
H74E H 0.2420 -0.1066 1.0084 0.074 Uiso 0.142(8) 1 calc GR . P A 2
H74F H 0.2903 -0.0688 1.0013 0.074 Uiso 0.142(8) 1 calc GR . P A 2
C75 C 0.56162(15) 0.02898(7) 0.86554(14) 0.0232(5) Uani 1 1 d . . . . .
H75A H 0.5952 0.0366 0.8354 0.035 Uiso 1 1 calc GR . . . .
H75B H 0.5978 0.0121 0.9072 0.035 Uiso 1 1 calc GR . . . .
H75C H 0.5459 0.0513 0.8876 0.035 Uiso 1 1 calc GR . . . .
C76 C 0.39516(16) -0.02480(7) 0.59870(14) 0.0256(5) Uani 1 1 d . . . . .
H76A H 0.3680 -0.0392 0.6275 0.038 Uiso 1 1 calc GR . . . .
H76B H 0.4256 -0.0419 0.5771 0.038 Uiso 1 1 calc GR . . . .
H76C H 0.3493 -0.0111 0.5568 0.038 Uiso 1 1 calc GR . . . .
C77 C 0.60596(16) 0.14320(7) 0.76677(14) 0.0251(5) Uani 1 1 d . . . . .
C78 C 0.5976(2) 0.13153(9) 0.84324(17) 0.0411(7) Uani 1 1 d . . . . .
H78A H 0.5463 0.1151 0.8312 0.062 Uiso 1 1 calc GR . . . .
H78B H 0.5902 0.1540 0.8698 0.062 Uiso 1 1 calc GR . . . .
H78C H 0.6512 0.1182 0.8766 0.062 Uiso 1 1 calc GR . . . .
C79 C 0.51668(19) 0.16121(8) 0.71109(18) 0.0384(6) Uani 1 1 d . . . . .
H79A H 0.5224 0.1700 0.6643 0.058 Uiso 1 1 calc GR . . . .
H79B H 0.5023 0.1824 0.7369 0.058 Uiso 1 1 calc GR . . . .
H79C H 0.4695 0.1425 0.6973 0.058 Uiso 1 1 calc GR . . . .
C80 C 0.6786(2) 0.17437(9) 0.78731(19) 0.0431(7) Uani 1 1 d . . . . .
H80A H 0.7350 0.1644 0.8240 0.065 Uiso 1 1 calc GR . . . .
H80B H 0.6612 0.1958 0.8104 0.065 Uiso 1 1 calc GR . . . .
H80C H 0.6849 0.1824 0.7403 0.065 Uiso 1 1 calc GR . . . .
C81 C 0.8058(2) 0.07789(13) 0.6468(2) 0.0563(7) Uani 1 1 d . U . . .
C82 C 0.8441(2) 0.03772(14) 0.6544(3) 0.0699(9) Uani 1 1 d . U . . .
H82A H 0.8580 0.0283 0.7066 0.105 Uiso 1 1 calc GR . . . .
H82B H 0.8980 0.0382 0.6447 0.105 Uiso 1 1 calc GR . . . .
H82C H 0.8004 0.0212 0.6168 0.105 Uiso 1 1 calc GR . . . .
C83 C 0.7780(2) 0.09132(13) 0.5612(2) 0.0583(8) Uani 1 1 d . U . . .
H83A H 0.7334 0.0742 0.5263 0.087 Uiso 1 1 calc GR . . . .
H83B H 0.8299 0.0915 0.5484 0.087 Uiso 1 1 calc GR . . . .
H83C H 0.7533 0.1167 0.5553 0.087 Uiso 1 1 calc GR . . . .
C84 C 0.8782(2) 0.10487(14) 0.6997(2) 0.0641(8) Uani 1 1 d . U . . .
H84A H 0.8577 0.1308 0.6880 0.096 Uiso 1 1 calc GR . . . .
H84B H 0.9323 0.1015 0.6909 0.096 Uiso 1 1 calc GR . . . .
H84C H 0.8904 0.0994 0.7537 0.096 Uiso 1 1 calc GR . . . .
W1 W 0.31817(2) 0.18390(2) 0.15713(2) 0.01575(3) Uani 1 1 d . . . . .
S1 S 0.33628(4) 0.14087(2) 0.06936(3) 0.01983(10) Uani 1 1 d . . . . .
S2 S 0.27522(4) 0.13098(2) 0.20949(3) 0.02032(10) Uani 1 1 d . . . . .
O1 O 0.19927(10) 0.19720(5) 0.08817(9) 0.0197(3) Uani 1 1 d . . . . .
O2 O 0.44147(10) 0.18309(4) 0.22872(9) 0.0194(3) Uani 1 1 d . . . . .
O39 O 0.21100(11) 0.06410(5) -0.02844(9) 0.0252(3) Uani 1 1 d . . . . .
O41 O 0.35994(11) 0.05115(5) 0.02492(10) 0.0278(4) Uani 1 1 d . . . . .
O45 O 0.19454(16) 0.05390(6) 0.20842(13) 0.0449(5) Uani 1 1 d . . . . .
O46 O 0.25153(11) 0.02427(5) 0.13096(10) 0.0266(4) Uani 1 1 d . . . . .
N8 N 0.34301(12) 0.24101(5) 0.10391(11) 0.0184(4) Uani 1 1 d . . . . .
N11 N 0.31410(12) 0.22929(5) 0.24567(10) 0.0175(4) Uani 1 1 d . . . . .
C1 C 0.14734(15) 0.21560(7) 0.02076(12) 0.0194(4) Uani 1 1 d . . . . .
C2 C 0.05426(15) 0.20802(7) -0.01608(13) 0.0213(4) Uani 1 1 d . . . . .
C3 C 0.00531(16) 0.23036(8) -0.08214(13) 0.0263(5) Uani 1 1 d . . . . .
H3 H -0.0566 0.2263 -0.1072 0.032 Uiso 1 1 calc R . . . .
C4 C 0.04388(17) 0.25833(8) -0.11263(13) 0.0275(5) Uani 1 1 d . . . . .
C5 C 0.13650(16) 0.26293(7) -0.07714(13) 0.0253(5) Uani 1 1 d . . . . .
H5 H 0.1642 0.2808 -0.0974 0.030 Uiso 1 1 calc R . . . .
C6 C 0.18919(15) 0.24125(7) -0.01144(13) 0.0210(4) Uani 1 1 d . . . . .
C7 C 0.29033(15) 0.24366(7) 0.01674(13) 0.0212(4) Uani 1 1 d . . . . .
H7A H 0.3101 0.2232 -0.0081 0.025 Uiso 1 1 calc R . . . .
H7B H 0.3052 0.2677 -0.0013 0.025 Uiso 1 1 calc R . . . .
C9 C 0.31601(15) 0.27340(6) 0.14255(13) 0.0206(4) Uani 1 1 d . . . . .
H9A H 0.2508 0.2757 0.1203 0.025 Uiso 1 1 calc R . . . .
H9B H 0.3409 0.2972 0.1329 0.025 Uiso 1 1 calc R . . . .
C10 C 0.35017(15) 0.26639(6) 0.22999(13) 0.0201(4) Uani 1 1 d . . . . .
H10A H 0.4156 0.2657 0.2527 0.024 Uiso 1 1 calc R . . . .
H10B H 0.3313 0.2872 0.2546 0.024 Uiso 1 1 calc R . . . .
C12 C 0.36851(14) 0.21755(7) 0.32910(12) 0.0200(4) Uani 1 1 d . . . . .
H12A H 0.3446 0.1936 0.3388 0.024 Uiso 1 1 calc R . . . .
H12B H 0.3603 0.2366 0.3637 0.024 Uiso 1 1 calc R . . . .
C13 C 0.46872(14) 0.21259(6) 0.35116(13) 0.0190(4) Uani 1 1 d . . . . .
C14 C 0.52971(15) 0.22601(7) 0.42349(13) 0.0218(4) Uani 1 1 d . . . . .
H14 H 0.5086 0.2402 0.4551 0.026 Uiso 1 1 calc R . . . .
C15 C 0.62140(15) 0.21875(7) 0.44957(13) 0.0227(5) Uani 1 1 d . . . . .
C16 C 0.65015(15) 0.19611(7) 0.40217(14) 0.0227(5) Uani 1 1 d . . . . .
H16 H 0.7111 0.1900 0.4206 0.027 Uiso 1 1 calc R . . . .
C17 C 0.59234(15) 0.18209(6) 0.32836(13) 0.0195(4) Uani 1 1 d . . . . .
C18 C 0.50068(14) 0.19270(6) 0.30183(13) 0.0183(4) Uani 1 1 d . . . . .
C19 C 0.01064(15) 0.17554(8) 0.01189(14) 0.0254(5) Uani 1 1 d . . . . .
C20 C 0.05742(17) 0.13736(8) 0.01062(16) 0.0311(5) Uani 1 1 d . . . . .
H20A H 0.0509 0.1320 -0.0421 0.047 Uiso 1 1 calc GR . . . .
H20B H 0.0302 0.1172 0.0287 0.047 Uiso 1 1 calc GR . . . .
H20C H 0.1203 0.1391 0.0445 0.047 Uiso 1 1 calc GR . . . .
C21 C 0.01772(19) 0.18385(9) 0.09545(15) 0.0373(7) Uani 1 1 d . . . . .
H21A H 0.0800 0.1834 0.1316 0.056 Uiso 1 1 calc GR . . . .
H21B H -0.0150 0.1647 0.1104 0.056 Uiso 1 1 calc GR . . . .
H21C H -0.0074 0.2086 0.0967 0.056 Uiso 1 1 calc GR . . . .
C22 C -0.08987(17) 0.17094(9) -0.04236(16) 0.0370(6) Uani 1 1 d . . . . .
H22A H -0.1218 0.1939 -0.0409 0.056 Uiso 1 1 calc GR . . . .
H22B H -0.1146 0.1497 -0.0247 0.056 Uiso 1 1 calc GR . . . .
H22C H -0.0960 0.1663 -0.0953 0.056 Uiso 1 1 calc GR . . . .
C23 C -0.01426(18) 0.28105(9) -0.18673(15) 0.0367(6) Uani 1 1 d . . . . .
C24 C -0.0281(2) 0.25616(10) -0.25830(16) 0.0474(8) Uani 1 1 d . . . . .
H24A H 0.0293 0.2508 -0.2600 0.071 Uiso 1 1 calc GR . . . .
H24B H -0.0657 0.2694 -0.3054 0.071 Uiso 1 1 calc GR . . . .
H24C H -0.0564 0.2326 -0.2545 0.071 Uiso 1 1 calc GR . . . .
C25 C -0.1045(2) 0.29183(14) -0.1852(2) 0.0693(13) Uani 1 1 d . . . . .
H25A H -0.1402 0.2692 -0.1912 0.104 Uiso 1 1 calc GR . . . .
H25B H -0.1356 0.3092 -0.2276 0.104 Uiso 1 1 calc GR . . . .
H25C H -0.0946 0.3039 -0.1360 0.104 Uiso 1 1 calc GR . . . .
C26 C 0.0329(2) 0.31844(9) -0.19376(18) 0.0426(7) Uani 1 1 d . . . . .
H26A H 0.0471 0.3335 -0.1470 0.064 Uiso 1 1 calc GR . . . .
H26B H -0.0065 0.3327 -0.2386 0.064 Uiso 1 1 calc GR . . . .
H26C H 0.0874 0.3124 -0.2001 0.064 Uiso 1 1 calc GR . . . .
C27 C 0.43918(14) 0.24532(7) 0.11574(14) 0.0225(5) Uani 1 1 d . . . . .
H27C H 0.4770 0.2443 0.1710 0.034 Uiso 1 1 calc GR . . . .
H27D H 0.4472 0.2695 0.0947 0.034 Uiso 1 1 calc GR . . . .
H27E H 0.4553 0.2250 0.0891 0.034 Uiso 1 1 calc GR . . . .
C28 C 0.22041(14) 0.23468(7) 0.23999(13) 0.0215(4) Uani 1 1 d . . . . .
H28D H 0.1828 0.2440 0.1885 0.032 Uiso 1 1 calc GR . . . .
H28E H 0.2207 0.2529 0.2788 0.032 Uiso 1 1 calc GR . . . .
H28F H 0.1974 0.2107 0.2490 0.032 Uiso 1 1 calc GR . . . .
C29 C 0.62720(15) 0.15591(7) 0.28025(14) 0.0225(5) Uani 1 1 d . . . . .
C30 C 0.6245(2) 0.17678(9) 0.20719(17) 0.0388(7) Uani 1 1 d . . . . .
H30A H 0.5630 0.1821 0.1730 0.058 Uiso 1 1 calc GR . . . .
H30B H 0.6513 0.1610 0.1801 0.058 Uiso 1 1 calc GR . . . .
H30C H 0.6574 0.2004 0.2225 0.058 Uiso 1 1 calc GR . . . .
C31 C 0.72457(17) 0.14270(9) 0.32876(17) 0.0356(6) Uani 1 1 d . . . . .
H31A H 0.7640 0.1645 0.3427 0.053 Uiso 1 1 calc GR . . . .
H31B H 0.7430 0.1252 0.2981 0.053 Uiso 1 1 calc GR . . . .
H31C H 0.7275 0.1301 0.3757 0.053 Uiso 1 1 calc GR . . . .
C32 C 0.56996(19) 0.11943(8) 0.25625(19) 0.0376(6) Uani 1 1 d . . . . .
H32A H 0.5717 0.1065 0.3025 0.056 Uiso 1 1 calc GR . . . .
H32B H 0.5936 0.1029 0.2278 0.056 Uiso 1 1 calc GR . . . .
H32C H 0.5087 0.1261 0.2234 0.056 Uiso 1 1 calc GR . . . .
C33 C 0.68966(17) 0.23502(8) 0.52774(15) 0.0303(6) Uani 1 1 d . . . . .
C34A C 0.7566(3) 0.26114(16) 0.5108(3) 0.0355(13) Uani 0.538(5) 1 d . . P B 1
H34A H 0.7860 0.2468 0.4838 0.053 Uiso 0.538(5) 1 calc GR . P B 1
H34B H 0.8009 0.2707 0.5595 0.053 Uiso 0.538(5) 1 calc GR . P B 1
H34C H 0.7246 0.2822 0.4785 0.053 Uiso 0.538(5) 1 calc GR . P B 1
C34B C 0.6756(5) 0.27958(19) 0.5253(4) 0.0451(18) Uani 0.462(5) 1 d . . P B 2
H34D H 0.6851 0.2901 0.4814 0.068 Uiso 0.462(5) 1 calc GR . P B 2
H34E H 0.7179 0.2907 0.5732 0.068 Uiso 0.462(5) 1 calc GR . P B 2
H34F H 0.6153 0.2852 0.5197 0.068 Uiso 0.462(5) 1 calc GR . P B 2
C35A C 0.6492(4) 0.2566(2) 0.5750(3) 0.0492(18) Uani 0.538(5) 1 d . . P B 1
H35A H 0.6173 0.2785 0.5457 0.074 Uiso 0.538(5) 1 calc GR . P B 1
H35B H 0.6962 0.2648 0.6235 0.074 Uiso 0.538(5) 1 calc GR . P B 1
H35C H 0.6081 0.2402 0.5862 0.074 Uiso 0.538(5) 1 calc GR . P B 1
C35B C 0.6657(4) 0.2187(2) 0.5940(3) 0.0394(16) Uani 0.462(5) 1 d . . P B 2
H35D H 0.6045 0.2252 0.5842 0.059 Uiso 0.462(5) 1 calc GR . P B 2
H35E H 0.7054 0.2294 0.6435 0.059 Uiso 0.462(5) 1 calc GR . P B 2
H35F H 0.6722 0.1914 0.5957 0.059 Uiso 0.462(5) 1 calc GR . P B 2
C36A C 0.7470(3) 0.20114(17) 0.5812(3) 0.0377(13) Uani 0.538(5) 1 d . . P B 1
H36A H 0.7073 0.1832 0.5902 0.057 Uiso 0.538(5) 1 calc GR . P B 1
H36B H 0.7886 0.2112 0.6306 0.057 Uiso 0.538(5) 1 calc GR . P B 1
H36C H 0.7799 0.1885 0.5550 0.057 Uiso 0.538(5) 1 calc GR . P B 1
C36B C 0.7845(4) 0.2263(2) 0.5420(4) 0.0456(19) Uani 0.462(5) 1 d . . P B 2
H36D H 0.7937 0.1991 0.5462 0.068 Uiso 0.462(5) 1 calc GR . P B 2
H36E H 0.8240 0.2383 0.5901 0.068 Uiso 0.462(5) 1 calc GR . P B 2
H36F H 0.7972 0.2359 0.4990 0.068 Uiso 0.462(5) 1 calc GR . P B 2
C37 C 0.1033(2) 0.03709(10) -0.14630(17) 0.0452(7) Uani 1 1 d . . . . .
H37A H 0.0946 0.0209 -0.1906 0.068 Uiso 1 1 calc GR . . . .
H37B H 0.0790 0.0620 -0.1645 0.068 Uiso 1 1 calc GR . . . .
H37C H 0.0731 0.0262 -0.1160 0.068 Uiso 1 1 calc GR . . . .
C38 C 0.20191(18) 0.04042(8) -0.09601(15) 0.0316(6) Uani 1 1 d . . . . .
H38A H 0.2278 0.0153 -0.0787 0.038 Uiso 1 1 calc R . . . .
H38B H 0.2330 0.0522 -0.1254 0.038 Uiso 1 1 calc R . . . .
C40 C 0.29437(15) 0.06712(7) 0.02717(13) 0.0218(5) Uani 1 1 d . . . . .
C42 C 0.29817(15) 0.09567(7) 0.08836(13) 0.0209(4) Uani 1 1 d . . . . .
C43 C 0.27267(15) 0.09101(7) 0.14812(13) 0.0206(4) Uani 1 1 d . . . . .
C44 C 0.23509(17) 0.05537(7) 0.16627(14) 0.0264(5) Uani 1 1 d . . . . .
C47 C 0.21129(19) -0.01117(8) 0.14319(18) 0.0353(6) Uani 1 1 d . . . . .
H47A H 0.2177 -0.0125 0.1974 0.042 Uiso 1 1 calc R . . . .
H47B H 0.2429 -0.0328 0.1336 0.042 Uiso 1 1 calc R . . . .
C48 C 0.1130(2) -0.01340(10) 0.0892(2) 0.0545(9) Uani 1 1 d . . . . .
H48A H 0.1057 -0.0080 0.0362 0.082 Uiso 1 1 calc GR . . . .
H48B H 0.0797 0.0050 0.1052 0.082 Uiso 1 1 calc GR . . . .
H48C H 0.0907 -0.0386 0.0916 0.082 Uiso 1 1 calc GR . . . .
N88 N 0.3869(2) 0.16642(8) 0.48988(17) 0.0506(7) Uani 1 1 d . . . . .
C89 C 0.4435(2) 0.14803(8) 0.48719(16) 0.0376(6) Uani 1 1 d . . . . .
C90 C 0.5157(2) 0.12480(10) 0.4839(2) 0.0559(9) Uani 1 1 d . . . . .
H90A H 0.4914 0.1013 0.4567 0.084 Uiso 1 1 calc GR . . . .
H90B H 0.5581 0.1192 0.5364 0.084 Uiso 1 1 calc GR . . . .
H90C H 0.5457 0.1384 0.4564 0.084 Uiso 1 1 calc GR . . . .
N91 N 0.4161(2) 0.31152(8) 0.42391(19) 0.0538(7) Uani 1 1 d . . . . .
C92 C 0.4450(2) 0.34071(9) 0.44801(17) 0.0365(6) Uani 1 1 d . . . . .
C93 C 0.4828(2) 0.37807(9) 0.47897(17) 0.0409(7) Uani 1 1 d . . . . .
H93A H 0.4366 0.3972 0.4591 0.061 Uiso 1 1 calc GR . . . .
H93B H 0.5307 0.3840 0.4628 0.061 Uiso 1 1 calc GR . . . .
H93C H 0.5060 0.3776 0.5354 0.061 Uiso 1 1 calc GR . . . .
N85 N 0.3546(2) 0.05235(9) 0.41395(17) 0.0580(8) Uani 1 1 d . . . . .
C86 C 0.2913(2) 0.07040(10) 0.39759(17) 0.0424(7) Uani 1 1 d . . . . .
C87 C 0.2115(2) 0.09433(11) 0.37692(19) 0.0481(8) Uani 1 1 d . . . . .
H87A H 0.1903 0.1016 0.3225 0.072 Uiso 1 1 calc GR . . . .
H87B H 0.2264 0.1169 0.4092 0.072 Uiso 1 1 calc GR . . . .
H87C H 0.1652 0.0803 0.3854 0.072 Uiso 1 1 calc GR . . . .


_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
W2 S3 2.2914(6) . ?
W2 S4 2.3312(5) . ?
W2 O3 1.9078(16) . ?
W2 O4 1.8987(16) . ?
W2 N56 2.3067(18) . ?
W2 N59 2.3468(19) . ?
S3 C30B 1.782(2) . ?
S4 C23B 1.779(2) . ?
O3 C49 1.356(3) . ?
O4 C66 1.354(3) . ?
O25B C24B 1.199(3) . ?
O26B C24B 1.341(3) . ?
O26B C27B 1.456(3) . ?
O32B C31B 1.205(3) . ?
O33B C8 1.465(3) . ?
O33B C31B 1.345(3) . ?
N56 C55 1.496(3) . ?
N56 C57 1.495(3) . ?
N56 C75 1.488(3) . ?
N59 C58 1.496(3) . ?
N59 C60 1.499(3) . ?
N59 C76 1.480(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C11 1.504(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C23B C24B 1.495(3) . ?
C23B C30B 1.335(4) . ?
C27B H27A 0.9700 . ?
C27B H27B 0.9700 . ?
C27B C28B 1.488(5) . ?
C28B H28A 0.9600 . ?
C28B H28B 0.9600 . ?
C28B H28C 0.9600 . ?
C30B C31B 1.486(3) . ?
C49 C50 1.411(3) . ?
C49 C54 1.401(3) . ?
C50 C51 1.386(3) . ?
C50 C67 1.543(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.397(3) . ?
C52 C53 1.393(3) . ?
C52 C71 1.535(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.398(3) . ?
C54 C55 1.514(3) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.504(3) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C61 1.501(3) . ?
C61 C62 1.391(3) . ?
C61 C66 1.400(3) . ?
C62 H62 0.9300 . ?
C62 C63 1.383(4) . ?
C63 C64 1.404(4) . ?
C63 C81 1.542(3) . ?
C64 H64 0.9300 . ?
C64 C65 1.402(3) . ?
C65 C66 1.401(3) . ?
C65 C77 1.537(3) . ?
C67 C68 1.532(3) . ?
C67 C69 1.537(4) . ?
C67 C70 1.537(3) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 C72A 1.546(5) . ?
C71 C72B 1.37(4) . ?
C71 C73A 1.499(5) . ?
C71 C73B 1.66(3) . ?
C71 C74A 1.543(4) . ?
C71 C74B 1.46(3) . ?
C72A H72A 0.9600 . ?
C72A H72B 0.9600 . ?
C72A H72C 0.9600 . ?
C72B H72D 0.9600 . ?
C72B H72E 0.9600 . ?
C72B H72F 0.9600 . ?
C73A H73A 0.9600 . ?
C73A H73B 0.9600 . ?
C73A H73C 0.9600 . ?
C73B H73D 0.9600 . ?
C73B H73E 0.9600 . ?
C73B H73F 0.9600 . ?
C74A H74A 0.9600 . ?
C74A H74B 0.9600 . ?
C74A H74C 0.9600 . ?
C74B H74D 0.9600 . ?
C74B H74E 0.9600 . ?
C74B H74F 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 C78 1.533(3) . ?
C77 C79 1.534(3) . ?
C77 C80 1.534(4) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 C82 1.517(6) . ?
C81 C83 1.539(5) . ?
C81 C84 1.517(5) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
W1 S1 2.3196(5) . ?
W1 S2 2.3210(5) . ?
W1 O1 1.8916(15) . ?
W1 O2 1.9021(15) . ?
W1 N8 2.3312(18) . ?
W1 N11 2.3026(18) . ?
S1 C42 1.781(2) . ?
S2 C43 1.792(2) . ?
O1 C1 1.356(3) . ?
O2 C18 1.351(3) . ?
O39 C38 1.459(3) . ?
O39 C40 1.333(3) . ?
O41 C40 1.214(3) . ?
O45 C44 1.207(3) . ?
O46 C44 1.349(3) . ?
O46 C47 1.458(3) . ?
N8 C7 1.498(3) . ?
N8 C9 1.495(3) . ?
N8 C27 1.490(3) . ?
N11 C10 1.497(3) . ?
N11 C12 1.498(3) . ?
N11 C28 1.489(3) . ?
C1 C2 1.407(3) . ?
C1 C6 1.394(3) . ?
C2 C3 1.399(3) . ?
C2 C19 1.533(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.396(4) . ?
C4 C5 1.384(4) . ?
C4 C23 1.538(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(3) . ?
C6 C7 1.508(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.509(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.515(3) . ?
C13 C14 1.389(3) . ?
C13 C18 1.403(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(3) . ?
C15 C16 1.394(3) . ?
C15 C33 1.536(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.400(3) . ?
C17 C18 1.412(3) . ?
C17 C29 1.535(3) . ?
C19 C20 1.538(4) . ?
C19 C21 1.535(3) . ?
C19 C22 1.539(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.526(4) . ?
C23 C25 1.519(4) . ?
C23 C26 1.545(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27C 0.9600 . ?
C27 H27D 0.9600 . ?
C27 H27E 0.9600 . ?
C28 H28D 0.9600 . ?
C28 H28E 0.9600 . ?
C28 H28F 0.9600 . ?
C29 C30 1.524(3) . ?
C29 C31 1.539(3) . ?
C29 C32 1.533(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34A 1.543(6) . ?
C33 C34B 1.571(7) . ?
C33 C35A 1.491(6) . ?
C33 C35B 1.539(7) . ?
C33 C36A 1.583(6) . ?
C33 C36B 1.480(7) . ?
C34A H34A 0.9600 . ?
C34A H34B 0.9600 . ?
C34A H34C 0.9600 . ?
C34B H34D 0.9600 . ?
C34B H34E 0.9600 . ?
C34B H34F 0.9600 . ?
C35A H35A 0.9600 . ?
C35A H35B 0.9600 . ?
C35A H35C 0.9600 . ?
C35B H35D 0.9600 . ?
C35B H35E 0.9600 . ?
C35B H35F 0.9600 . ?
C36A H36A 0.9600 . ?
C36A H36B 0.9600 . ?
C36A H36C 0.9600 . ?
C36B H36D 0.9600 . ?
C36B H36E 0.9600 . ?
C36B H36F 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37 C38 1.494(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C40 C42 1.494(3) . ?
C42 C43 1.339(3) . ?
C43 C44 1.483(3) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.504(4) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
N88 C89 1.137(4) . ?
C89 C90 1.444(5) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
N91 C92 1.136(4) . ?
C92 C93 1.458(4) . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
N85 C86 1.136(4) . ?
C86 C87 1.455(4) . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?

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
S3 W2 S4 86.08(2) . . ?
S3 W2 N56 95.43(5) . . ?
S3 W2 N59 171.48(5) . . ?
S4 W2 N59 101.89(5) . . ?
O3 W2 S3 95.91(5) . . ?
O3 W2 S4 93.67(5) . . ?
O3 W2 N56 78.58(6) . . ?
O3 W2 N59 86.66(7) . . ?
O4 W2 S3 96.23(5) . . ?
O4 W2 S4 95.97(5) . . ?
O4 W2 O3 164.97(7) . . ?
O4 W2 N56 91.47(7) . . ?
O4 W2 N59 80.09(7) . . ?
N56 W2 S4 172.21(5) . . ?
N56 W2 N59 77.08(7) . . ?
C30B S3 W2 107.10(8) . . ?
C23B S4 W2 105.25(8) . . ?
C49 O3 W2 141.08(14) . . ?
C66 O4 W2 146.83(15) . . ?
C24B O26B C27B 115.9(2) . . ?
C31B O33B C8 116.1(2) . . ?
C55 N56 W2 112.62(13) . . ?
C57 N56 W2 107.88(13) . . ?
C57 N56 C55 108.95(18) . . ?
C75 N56 W2 111.82(13) . . ?
C75 N56 C55 105.66(17) . . ?
C75 N56 C57 109.86(17) . . ?
C58 N59 W2 108.30(13) . . ?
C58 N59 C60 109.11(17) . . ?
C60 N59 W2 112.10(14) . . ?
C76 N59 W2 111.48(13) . . ?
C76 N59 C58 109.85(19) . . ?
C76 N59 C60 105.96(18) . . ?
O33B C8 H8A 109.8 . . ?
O33B C8 H8B 109.8 . . ?
O33B C8 C11 109.5(2) . . ?
H8A C8 H8B 108.2 . . ?
C11 C8 H8A 109.8 . . ?
C11 C8 H8B 109.8 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C24B C23B S4 114.49(18) . . ?
C30B C23B S4 121.76(18) . . ?
C30B C23B C24B 123.7(2) . . ?
O25B C24B O26B 124.2(2) . . ?
O25B C24B C23B 124.7(2) . . ?
O26B C24B C23B 111.1(2) . . ?
O26B C27B H27A 109.4 . . ?
O26B C27B H27B 109.4 . . ?
O26B C27B C28B 111.0(3) . . ?
H27A C27B H27B 108.0 . . ?
C28B C27B H27A 109.4 . . ?
C28B C27B H27B 109.4 . . ?
C27B C28B H28A 109.5 . . ?
C27B C28B H28B 109.5 . . ?
C27B C28B H28C 109.5 . . ?
H28A C28B H28B 109.5 . . ?
H28A C28B H28C 109.5 . . ?
H28B C28B H28C 109.5 . . ?
C23B C30B S3 119.71(19) . . ?
C23B C30B C31B 123.4(2) . . ?
C31B C30B S3 116.85(18) . . ?
O32B C31B O33B 124.3(2) . . ?
O32B C31B C30B 124.4(2) . . ?
O33B C31B C30B 111.3(2) . . ?
O3 C49 C50 120.49(19) . . ?
O3 C49 C54 118.8(2) . . ?
C54 C49 C50 120.7(2) . . ?
C49 C50 C67 122.0(2) . . ?
C51 C50 C49 117.3(2) . . ?
C51 C50 C67 120.6(2) . . ?
C50 C51 H51 118.1 . . ?
C50 C51 C52 123.9(2) . . ?
C52 C51 H51 118.1 . . ?
C51 C52 C71 120.2(2) . . ?
C53 C52 C51 117.2(2) . . ?
C53 C52 C71 122.6(2) . . ?
C52 C53 H53 119.2 . . ?
C52 C53 C54 121.5(2) . . ?
C54 C53 H53 119.2 . . ?
C49 C54 C55 122.9(2) . . ?
C53 C54 C49 119.3(2) . . ?
C53 C54 C55 117.43(19) . . ?
N56 C55 C54 116.94(18) . . ?
N56 C55 H55A 108.1 . . ?
N56 C55 H55B 108.1 . . ?
C54 C55 H55A 108.1 . . ?
C54 C55 H55B 108.1 . . ?
H55A C55 H55B 107.3 . . ?
N56 C57 H57A 109.5 . . ?
N56 C57 H57B 109.5 . . ?
N56 C57 C58 110.65(19) . . ?
H57A C57 H57B 108.1 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
N59 C58 C57 110.79(18) . . ?
N59 C58 H58A 109.5 . . ?
N59 C58 H58B 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 108.1 . . ?
N59 C60 H60A 108.4 . . ?
N59 C60 H60B 108.4 . . ?
N59 C60 C61 115.70(19) . . ?
H60A C60 H60B 107.4 . . ?
C61 C60 H60A 108.4 . . ?
C61 C60 H60B 108.4 . . ?
C62 C61 C60 119.3(2) . . ?
C62 C61 C66 119.3(2) . . ?
C66 C61 C60 121.2(2) . . ?
C61 C62 H62 119.3 . . ?
C63 C62 C61 121.3(2) . . ?
C63 C62 H62 119.3 . . ?
C62 C63 C64 117.8(2) . . ?
C62 C63 C81 120.1(3) . . ?
C64 C63 C81 121.9(3) . . ?
C63 C64 H64 118.4 . . ?
C65 C64 C63 123.1(2) . . ?
C65 C64 H64 118.4 . . ?
C64 C65 C77 121.7(2) . . ?
C66 C65 C64 116.5(2) . . ?
C66 C65 C77 121.6(2) . . ?
O4 C66 C61 117.8(2) . . ?
O4 C66 C65 120.7(2) . . ?
C61 C66 C65 121.4(2) . . ?
C68 C67 C50 111.08(19) . . ?
C68 C67 C69 110.0(2) . . ?
C68 C67 C70 107.7(2) . . ?
C69 C67 C50 108.6(2) . . ?
C70 C67 C50 111.6(2) . . ?
C70 C67 C69 107.7(2) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C52 C71 C72A 111.8(3) . . ?
C52 C71 C73B 101.9(9) . . ?
C52 C71 C74A 110.5(2) . . ?
C72B C71 C52 109.2(17) . . ?
C72B C71 C73B 108(2) . . ?
C72B C71 C74B 119(2) . . ?
C73A C71 C52 110.2(2) . . ?
C73A C71 C72A 109.9(4) . . ?
C73A C71 C74A 108.9(3) . . ?
C74A C71 C72A 105.4(3) . . ?
C74B C71 C52 112.4(9) . . ?
C74B C71 C73B 105.5(16) . . ?
C71 C72A H72A 109.5 . . ?
C71 C72A H72B 109.5 . . ?
C71 C72A H72C 109.5 . . ?
H72A C72A H72B 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
C71 C72B H72D 109.5 . . ?
C71 C72B H72E 109.5 . . ?
C71 C72B H72F 109.5 . . ?
H72D C72B H72E 109.5 . . ?
H72D C72B H72F 109.5 . . ?
H72E C72B H72F 109.5 . . ?
C71 C73A H73A 109.5 . . ?
C71 C73A H73B 109.5 . . ?
C71 C73A H73C 109.5 . . ?
H73A C73A H73B 109.5 . . ?
H73A C73A H73C 109.5 . . ?
H73B C73A H73C 109.5 . . ?
C71 C73B H73D 109.5 . . ?
C71 C73B H73E 109.5 . . ?
C71 C73B H73F 109.5 . . ?
H73D C73B H73E 109.5 . . ?
H73D C73B H73F 109.5 . . ?
H73E C73B H73F 109.5 . . ?
C71 C74A H74A 109.5 . . ?
C71 C74A H74B 109.5 . . ?
C71 C74A H74C 109.5 . . ?
H74A C74A H74B 109.5 . . ?
H74A C74A H74C 109.5 . . ?
H74B C74A H74C 109.5 . . ?
C71 C74B H74D 109.5 . . ?
C71 C74B H74E 109.5 . . ?
C71 C74B H74F 109.5 . . ?
H74D C74B H74E 109.5 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 109.5 . . ?
N56 C75 H75A 109.5 . . ?
N56 C75 H75B 109.5 . . ?
N56 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N59 C76 H76A 109.5 . . ?
N59 C76 H76B 109.5 . . ?
N59 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 C65 111.9(2) . . ?
C78 C77 C79 108.8(2) . . ?
C78 C77 C80 107.6(2) . . ?
C79 C77 C65 108.7(2) . . ?
C79 C77 C80 107.3(2) . . ?
C80 C77 C65 112.4(2) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C63 110.7(3) . . ?
C82 C81 C83 108.5(3) . . ?
C83 C81 C63 107.6(3) . . ?
C84 C81 C63 112.5(3) . . ?
C84 C81 C82 109.5(3) . . ?
C84 C81 C83 107.9(3) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
S1 W1 S2 85.471(19) . . ?
S1 W1 N8 99.52(5) . . ?
S2 W1 N8 172.06(5) . . ?
O1 W1 S1 93.76(5) . . ?
O1 W1 S2 94.83(5) . . ?
O1 W1 O2 166.65(7) . . ?
O1 W1 N8 78.77(6) . . ?
O1 W1 N11 90.03(6) . . ?
O2 W1 S1 95.01(5) . . ?
O2 W1 S2 95.89(5) . . ?
O2 W1 N8 89.85(6) . . ?
O2 W1 N11 80.51(6) . . ?
N11 W1 S1 174.15(5) . . ?
N11 W1 S2 98.67(5) . . ?
N11 W1 N8 76.82(7) . . ?
C42 S1 W1 106.51(8) . . ?
C43 S2 W1 106.81(8) . . ?
C1 O1 W1 145.63(14) . . ?
C18 O2 W1 145.00(14) . . ?
C40 O39 C38 115.52(19) . . ?
C44 O46 C47 114.9(2) . . ?
C7 N8 W1 112.95(13) . . ?
C9 N8 W1 108.12(13) . . ?
C9 N8 C7 108.75(17) . . ?
C27 N8 W1 111.83(13) . . ?
C27 N8 C7 105.12(17) . . ?
C27 N8 C9 110.01(17) . . ?
C10 N11 W1 109.41(13) . . ?
C10 N11 C12 108.93(17) . . ?
C12 N11 W1 112.02(13) . . ?
C28 N11 W1 110.89(13) . . ?
C28 N11 C10 110.02(17) . . ?
C28 N11 C12 105.48(16) . . ?
O1 C1 C2 120.3(2) . . ?
O1 C1 C6 118.15(19) . . ?
C6 C1 C2 121.5(2) . . ?
C1 C2 C19 121.6(2) . . ?
C3 C2 C1 116.1(2) . . ?
C3 C2 C19 122.2(2) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 C2 123.9(2) . . ?
C4 C3 H3 118.1 . . ?
C3 C4 C23 120.7(2) . . ?
C5 C4 C3 117.7(2) . . ?
C5 C4 C23 121.5(2) . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(2) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 119.4(2) . . ?
C1 C6 C7 122.3(2) . . ?
C5 C6 C7 118.0(2) . . ?
N8 C7 C6 116.03(18) . . ?
N8 C7 H7A 108.3 . . ?
N8 C7 H7B 108.3 . . ?
C6 C7 H7A 108.3 . . ?
C6 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
N8 C9 H9A 109.7 . . ?
N8 C9 H9B 109.7 . . ?
N8 C9 C10 109.94(18) . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
N11 C10 C9 110.25(18) . . ?
N11 C10 H10A 109.6 . . ?
N11 C10 H10B 109.6 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N11 C12 H12A 108.4 . . ?
N11 C12 H12B 108.4 . . ?
N11 C12 C13 115.57(18) . . ?
H12A C12 H12B 107.4 . . ?
C13 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
C14 C13 C12 119.4(2) . . ?
C14 C13 C18 119.5(2) . . ?
C18 C13 C12 121.05(19) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(2) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C16 117.7(2) . . ?
C14 C15 C33 121.7(2) . . ?
C16 C15 C33 120.6(2) . . ?
C15 C16 H16 118.2 . . ?
C15 C16 C17 123.6(2) . . ?
C17 C16 H16 118.2 . . ?
C16 C17 C18 116.4(2) . . ?
C16 C17 C29 121.3(2) . . ?
C18 C17 C29 122.3(2) . . ?
O2 C18 C13 118.61(19) . . ?
O2 C18 C17 120.5(2) . . ?
C13 C18 C17 120.9(2) . . ?
C2 C19 C20 109.88(19) . . ?
C2 C19 C21 110.1(2) . . ?
C2 C19 C22 111.4(2) . . ?
C20 C19 C22 107.3(2) . . ?
C21 C19 C20 110.0(2) . . ?
C21 C19 C22 108.1(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4 C23 C26 111.5(2) . . ?
C24 C23 C4 107.9(2) . . ?
C24 C23 C26 108.2(2) . . ?
C25 C23 C4 111.0(2) . . ?
C25 C23 C24 110.6(3) . . ?
C25 C23 C26 107.6(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N8 C27 H27C 109.5 . . ?
N8 C27 H27D 109.5 . . ?
N8 C27 H27E 109.5 . . ?
H27C C27 H27D 109.5 . . ?
H27C C27 H27E 109.5 . . ?
H27D C27 H27E 109.5 . . ?
N11 C28 H28D 109.5 . . ?
N11 C28 H28E 109.5 . . ?
N11 C28 H28F 109.5 . . ?
H28D C28 H28E 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
C17 C29 C31 111.6(2) . . ?
C30 C29 C17 110.2(2) . . ?
C30 C29 C31 108.7(2) . . ?
C30 C29 C32 109.9(2) . . ?
C32 C29 C17 110.11(19) . . ?
C32 C29 C31 106.1(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C15 C33 C34A 108.9(3) . . ?
C15 C33 C34B 107.4(3) . . ?
C15 C33 C35B 107.5(3) . . ?
C15 C33 C36A 109.4(3) . . ?
C34A C33 C36A 106.6(3) . . ?
C35A C33 C15 115.0(3) . . ?
C35A C33 C34A 109.4(4) . . ?
C35A C33 C36A 107.1(4) . . ?
C35B C33 C34B 108.0(4) . . ?
C36B C33 C15 113.2(3) . . ?
C36B C33 C34B 109.6(5) . . ?
C36B C33 C35B 111.0(4) . . ?
C33 C34A H34A 109.5 . . ?
C33 C34A H34B 109.5 . . ?
C33 C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C33 C34B H34D 109.5 . . ?
C33 C34B H34E 109.5 . . ?
C33 C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C33 C35A H35A 109.5 . . ?
C33 C35A H35B 109.5 . . ?
C33 C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C33 C35B H35D 109.5 . . ?
C33 C35B H35E 109.5 . . ?
C33 C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C33 C36A H36A 109.5 . . ?
C33 C36A H36B 109.5 . . ?
C33 C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C33 C36B H36D 109.5 . . ?
C33 C36B H36E 109.5 . . ?
C33 C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
O39 C38 C37 107.1(2) . . ?
O39 C38 H38A 110.3 . . ?
O39 C38 H38B 110.3 . . ?
C37 C38 H38A 110.3 . . ?
C37 C38 H38B 110.3 . . ?
H38A C38 H38B 108.5 . . ?
O39 C40 C42 111.14(19) . . ?
O41 C40 O39 124.3(2) . . ?
O41 C40 C42 124.3(2) . . ?
C40 C42 S1 110.69(16) . . ?
C43 C42 S1 121.20(18) . . ?
C43 C42 C40 128.0(2) . . ?
C42 C43 S2 119.68(18) . . ?
C42 C43 C44 125.5(2) . . ?
C44 C43 S2 114.64(17) . . ?
O45 C44 O46 123.0(2) . . ?
O45 C44 C43 124.2(2) . . ?
O46 C44 C43 112.8(2) . . ?
O46 C47 H47A 109.4 . . ?
O46 C47 H47B 109.4 . . ?
O46 C47 C48 111.1(2) . . ?
H47A C47 H47B 108.0 . . ?
C48 C47 H47A 109.4 . . ?
C48 C47 H47B 109.4 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N88 C89 C90 179.8(4) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N91 C92 C93 179.5(3) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
N85 C86 C87 178.7(4) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 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
W2 S3 C30B C23B -0.8(2) . . . . ?
W2 S3 C30B C31B -179.62(16) . . . . ?
W2 S4 C23B C24B -174.30(17) . . . . ?
W2 S4 C23B C30B 3.1(2) . . . . ?
W2 O3 C49 C50 152.18(18) . . . . ?
W2 O3 C49 C54 -26.8(3) . . . . ?
W2 O4 C66 C61 5.5(4) . . . . ?
W2 O4 C66 C65 -176.16(19) . . . . ?
W2 N56 C55 C54 57.4(2) . . . . ?
W2 N56 C57 C58 45.6(2) . . . . ?
W2 N59 C58 C57 38.2(2) . . . . ?
W2 N59 C60 C61 61.9(2) . . . . ?
S3 W2 O4 C66 179.6(3) . . . . ?
S3 C30B C31B O32B 147.7(2) . . . . ?
S3 C30B C31B O33B -30.3(3) . . . . ?
S4 W2 O4 C66 -93.7(3) . . . . ?
S4 C23B C24B O25B -55.9(4) . . . . ?
S4 C23B C24B O26B 121.8(2) . . . . ?
S4 C23B C30B S3 -1.6(3) . . . . ?
S4 C23B C30B C31B 177.09(18) . . . . ?
O3 W2 O4 C66 35.8(4) . . . . ?
O3 C49 C50 C51 178.4(2) . . . . ?
O3 C49 C50 C67 -6.4(3) . . . . ?
O3 C49 C54 C53 -178.3(2) . . . . ?
O3 C49 C54 C55 8.9(3) . . . . ?
N56 W2 O4 C66 83.9(3) . . . . ?
N56 C57 C58 N59 -58.0(2) . . . . ?
N59 W2 O4 C66 7.3(3) . . . . ?
N59 C60 C61 C62 136.7(2) . . . . ?
N59 C60 C61 C66 -48.9(3) . . . . ?
C8 O33B C31B O32B 1.0(4) . . . . ?
C8 O33B C31B C30B 179.0(2) . . . . ?
C23B C30B C31B O32B -31.0(4) . . . . ?
C23B C30B C31B O33B 150.9(2) . . . . ?
C24B O26B C27B C28B -83.4(4) . . . . ?
C24B C23B C30B S3 175.6(2) . . . . ?
C24B C23B C30B C31B -5.7(4) . . . . ?
C27B O26B C24B O25B -5.9(4) . . . . ?
C27B O26B C24B C23B 176.4(3) . . . . ?
C30B C23B C24B O25B 126.8(3) . . . . ?
C30B C23B C24B O26B -55.5(4) . . . . ?
C31B O33B C8 C11 80.1(3) . . . . ?
C49 C50 C51 C52 2.0(4) . . . . ?
C49 C50 C67 C68 59.0(3) . . . . ?
C49 C50 C67 C69 -62.1(3) . . . . ?
C49 C50 C67 C70 179.3(2) . . . . ?
C49 C54 C55 N56 -32.9(3) . . . . ?
C50 C49 C54 C53 2.7(3) . . . . ?
C50 C49 C54 C55 -170.1(2) . . . . ?
C50 C51 C52 C53 -1.3(4) . . . . ?
C50 C51 C52 C71 178.0(2) . . . . ?
C51 C50 C67 C68 -125.9(3) . . . . ?
C51 C50 C67 C69 112.9(3) . . . . ?
C51 C50 C67 C70 -5.7(3) . . . . ?
C51 C52 C53 C54 1.3(4) . . . . ?
C51 C52 C71 C72A -30.3(4) . . . . ?
C51 C52 C71 C72B -51(2) . . . . ?
C51 C52 C71 C73A 92.2(4) . . . . ?
C51 C52 C71 C73B 62.9(14) . . . . ?
C51 C52 C71 C74A -147.4(3) . . . . ?
C51 C52 C71 C74B 175.3(16) . . . . ?
C52 C53 C54 C49 -2.0(3) . . . . ?
C52 C53 C54 C55 171.1(2) . . . . ?
C53 C52 C71 C72A 149.0(4) . . . . ?
C53 C52 C71 C72B 129(2) . . . . ?
C53 C52 C71 C73A -88.5(4) . . . . ?
C53 C52 C71 C73B -117.7(14) . . . . ?
C53 C52 C71 C74A 31.9(4) . . . . ?
C53 C52 C71 C74B -5.4(16) . . . . ?
C53 C54 C55 N56 154.2(2) . . . . ?
C54 C49 C50 C51 -2.6(3) . . . . ?
C54 C49 C50 C67 172.6(2) . . . . ?
C55 N56 C57 C58 168.14(17) . . . . ?
C57 N56 C55 C54 -62.3(2) . . . . ?
C58 N59 C60 C61 -58.0(3) . . . . ?
C60 N59 C58 C57 160.51(19) . . . . ?
C60 C61 C62 C63 172.6(2) . . . . ?
C60 C61 C66 O4 11.1(3) . . . . ?
C60 C61 C66 C65 -167.2(2) . . . . ?
C61 C62 C63 C64 -3.2(4) . . . . ?
C61 C62 C63 C81 -179.4(3) . . . . ?
C62 C61 C66 O4 -174.5(2) . . . . ?
C62 C61 C66 C65 7.2(3) . . . . ?
C62 C63 C64 C65 3.4(4) . . . . ?
C62 C63 C81 C82 -44.9(4) . . . . ?
C62 C63 C81 C83 73.5(4) . . . . ?
C62 C63 C81 C84 -167.8(3) . . . . ?
C63 C64 C65 C66 1.6(4) . . . . ?
C63 C64 C65 C77 -173.8(2) . . . . ?
C64 C63 C81 C82 139.0(3) . . . . ?
C64 C63 C81 C83 -102.6(3) . . . . ?
C64 C63 C81 C84 16.2(5) . . . . ?
C64 C65 C66 O4 174.9(2) . . . . ?
C64 C65 C66 C61 -6.9(3) . . . . ?
C64 C65 C77 C78 -121.8(3) . . . . ?
C64 C65 C77 C79 118.0(3) . . . . ?
C64 C65 C77 C80 -0.6(3) . . . . ?
C66 C61 C62 C63 -1.9(4) . . . . ?
C66 C65 C77 C78 63.0(3) . . . . ?
C66 C65 C77 C79 -57.2(3) . . . . ?
C66 C65 C77 C80 -175.8(2) . . . . ?
C67 C50 C51 C52 -173.3(2) . . . . ?
C71 C52 C53 C54 -178.1(2) . . . . ?
C75 N56 C55 C54 179.73(19) . . . . ?
C75 N56 C57 C58 -76.5(2) . . . . ?
C76 N59 C58 C57 -83.7(2) . . . . ?
C76 N59 C60 C61 -176.25(19) . . . . ?
C77 C65 C66 O4 -9.7(3) . . . . ?
C77 C65 C66 C61 168.5(2) . . . . ?
C81 C63 C64 C65 179.5(3) . . . . ?
W1 S1 C42 C40 171.72(13) . . . . ?
W1 S1 C42 C43 -4.7(2) . . . . ?
W1 S2 C43 C42 3.4(2) . . . . ?
W1 S2 C43 C44 -172.46(15) . . . . ?
W1 O1 C1 C2 162.84(19) . . . . ?
W1 O1 C1 C6 -15.6(4) . . . . ?
W1 O2 C18 C13 -3.1(4) . . . . ?
W1 O2 C18 C17 175.44(18) . . . . ?
W1 N8 C7 C6 59.5(2) . . . . ?
W1 N8 C9 C10 43.40(19) . . . . ?
W1 N11 C10 C9 41.1(2) . . . . ?
W1 N11 C12 C13 62.8(2) . . . . ?
S1 W1 O1 C1 -70.5(3) . . . . ?
S1 C42 C43 S2 0.9(3) . . . . ?
S1 C42 C43 C44 176.29(18) . . . . ?
S2 W1 O1 C1 -156.3(3) . . . . ?
S2 C43 C44 O45 12.7(3) . . . . ?
S2 C43 C44 O46 -166.84(16) . . . . ?
O1 C1 C2 C3 175.6(2) . . . . ?
O1 C1 C2 C19 -7.9(3) . . . . ?
O1 C1 C6 C5 -174.8(2) . . . . ?
O1 C1 C6 C7 11.7(3) . . . . ?
O2 W1 O1 C1 60.4(4) . . . . ?
O39 C40 C42 S1 -97.4(2) . . . . ?
O39 C40 C42 C43 78.7(3) . . . . ?
O41 C40 C42 S1 76.9(3) . . . . ?
O41 C40 C42 C43 -107.0(3) . . . . ?
N8 W1 O1 C1 28.4(3) . . . . ?
N8 C9 C10 N11 -57.9(2) . . . . ?
N11 W1 O1 C1 105.0(3) . . . . ?
N11 C12 C13 C14 138.5(2) . . . . ?
N11 C12 C13 C18 -45.4(3) . . . . ?
C1 C2 C3 C4 1.1(4) . . . . ?
C1 C2 C19 C20 -56.2(3) . . . . ?
C1 C2 C19 C21 65.1(3) . . . . ?
C1 C2 C19 C22 -175.0(2) . . . . ?
C1 C6 C7 N8 -41.0(3) . . . . ?
C2 C1 C6 C5 6.8(3) . . . . ?
C2 C1 C6 C7 -166.7(2) . . . . ?
C2 C3 C4 C5 2.8(4) . . . . ?
C2 C3 C4 C23 178.5(2) . . . . ?
C3 C2 C19 C20 120.0(2) . . . . ?
C3 C2 C19 C21 -118.7(3) . . . . ?
C3 C2 C19 C22 1.2(3) . . . . ?
C3 C4 C5 C6 -2.1(4) . . . . ?
C3 C4 C23 C24 -80.5(3) . . . . ?
C3 C4 C23 C25 40.8(4) . . . . ?
C3 C4 C23 C26 160.9(2) . . . . ?
C4 C5 C6 C1 -2.5(4) . . . . ?
C4 C5 C6 C7 171.3(2) . . . . ?
C5 C4 C23 C24 95.1(3) . . . . ?
C5 C4 C23 C25 -143.6(3) . . . . ?
C5 C4 C23 C26 -23.6(4) . . . . ?
C5 C6 C7 N8 145.4(2) . . . . ?
C6 C1 C2 C3 -6.0(3) . . . . ?
C6 C1 C2 C19 170.5(2) . . . . ?
C7 N8 C9 C10 166.38(17) . . . . ?
C9 N8 C7 C6 -60.5(2) . . . . ?
C10 N11 C12 C13 -58.4(2) . . . . ?
C12 N11 C10 C9 163.84(17) . . . . ?
C12 C13 C14 C15 173.4(2) . . . . ?
C12 C13 C18 O2 10.1(3) . . . . ?
C12 C13 C18 C17 -168.5(2) . . . . ?
C13 C14 C15 C16 -2.6(4) . . . . ?
C13 C14 C15 C33 177.2(2) . . . . ?
C14 C13 C18 O2 -173.7(2) . . . . ?
C14 C13 C18 C17 7.7(3) . . . . ?
C14 C15 C16 C17 3.4(4) . . . . ?
C14 C15 C33 C34A -119.1(3) . . . . ?
C14 C15 C33 C34B -54.7(4) . . . . ?
C14 C15 C33 C35A 4.0(5) . . . . ?
C14 C15 C33 C35B 61.3(4) . . . . ?
C14 C15 C33 C36A 124.7(3) . . . . ?
C14 C15 C33 C36B -175.8(4) . . . . ?
C15 C16 C17 C18 1.3(3) . . . . ?
C15 C16 C17 C29 -177.5(2) . . . . ?
C16 C15 C33 C34A 60.7(4) . . . . ?
C16 C15 C33 C34B 125.1(4) . . . . ?
C16 C15 C33 C35A -176.2(4) . . . . ?
C16 C15 C33 C35B -118.9(4) . . . . ?
C16 C15 C33 C36A -55.5(4) . . . . ?
C16 C15 C33 C36B 4.0(5) . . . . ?
C16 C17 C18 O2 174.6(2) . . . . ?
C16 C17 C18 C13 -6.9(3) . . . . ?
C16 C17 C29 C30 -111.3(3) . . . . ?
C16 C17 C29 C31 9.6(3) . . . . ?
C16 C17 C29 C32 127.2(2) . . . . ?
C18 C13 C14 C15 -2.8(4) . . . . ?
C18 C17 C29 C30 70.0(3) . . . . ?
C18 C17 C29 C31 -169.1(2) . . . . ?
C18 C17 C29 C32 -51.5(3) . . . . ?
C19 C2 C3 C4 -175.3(2) . . . . ?
C23 C4 C5 C6 -177.8(2) . . . . ?
C27 N8 C7 C6 -178.32(19) . . . . ?
C27 N8 C9 C10 -79.0(2) . . . . ?
C28 N11 C10 C9 -81.0(2) . . . . ?
C28 N11 C12 C13 -176.45(19) . . . . ?
C29 C17 C18 O2 -6.7(3) . . . . ?
C29 C17 C18 C13 171.9(2) . . . . ?
C33 C15 C16 C17 -176.4(2) . . . . ?
C38 O39 C40 O41 -1.4(3) . . . . ?
C38 O39 C40 C42 172.9(2) . . . . ?
C40 O39 C38 C37 173.7(2) . . . . ?
C40 C42 C43 S2 -174.88(18) . . . . ?
C40 C42 C43 C44 0.5(4) . . . . ?
C42 C43 C44 O45 -162.9(3) . . . . ?
C42 C43 C44 O46 17.6(3) . . . . ?
C44 O46 C47 C48 79.9(3) . . . . ?
C47 O46 C44 O45 3.9(4) . . . . ?
C47 O46 C44 C43 -176.5(2) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
9 4 0 0.0616 9.3551 3.5104 0.4200 -0.4671 -0.1375 0.8735
2 -7 -11 0.0974 2.1907 -6.5883 -11.3055 -0.6877 -0.2043 -0.6967
-10 -3 1 0.1023 -9.8429 -2.8106 0.9167 0.5603 0.1652 -0.8116
-10 2 8 0.0827 -9.8358 1.9778 8.2818 0.9334 0.2762 -0.2289
-7 5 11 0.0913 -6.9797 4.8068 11.1143 0.9280 0.2750 0.2515
6 -19 -1 0.0669 5.5692 -18.9551 -1.0041 -0.7124 0.6764 0.1872
3 -21 -4 0.0660 2.9016 -21.2699 -3.6422 -0.7010 0.6652 -0.2572
-3 21 3 0.0469 -3.1712 21.2334 3.4297 0.7079 -0.6717 0.2184
4 2 -12 0.0844 4.0000 2.0000 -12.0000 -0.6631 -0.5658 -0.4919
-10 -8 3 0.0963 -10.0000 -8.0000 3.0000 0.5553 0.4483 -0.7361
-9 -7 8 0.0731 -9.0000 -7.0001 8.0000 0.7090 0.6080 -0.2811
1 15 -9 0.0835 1.0000 15.0000 -9.0000 -0.1328 -0.9388 -0.3846
-5 -19 4 0.0758 -5.0000 -19.0000 4.0000 0.0997 0.9005 -0.3625
5 19 -4 0.0758 5.0000 19.0000 -4.0000 -0.0997 -0.9005 0.3625
-6 -18 2 0.0797 -6.0000 -18.0000 2.0000 0.0990 0.7840 -0.5798
-2 -19 -5 0.0870 -2.0000 -19.0000 -5.0000 -0.4251 0.5338 -0.7488
0 -23 1 0.0604 0.0000 -23.0000 1.0000 -0.3827 0.9236 -0.1942
-3 -21 -2 0.0692 -3.0000 -21.0000 -2.0000 -0.2868 0.7328 -0.6431

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_ES-3
_database_code_depnum_ccdc_archive 'CCDC 1052255'
_audit_update_record             
;
2015-03-05 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;

_audit_creation_date             2014-05-21T17:32:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H54 N2 O2 S2 W'
_chemical_formula_sum            'C34 H54 N2 O2 S2 W'
_chemical_formula_weight         770.76
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
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                   18.1922(3)
_cell_length_b                   15.1933(2)
_cell_length_c                   25.7879(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.0760(10)
_cell_angle_gamma                90
_cell_volume                     7087.72(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    16199
_cell_measurement_theta_min      0.41
_cell_measurement_theta_max      28.28
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3152
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    3.408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_absorpt_correction_T_min  0.334
_exptl_absorpt_correction_T_max  0.431

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

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      0.04268
_diffrn_orient_matrix_ub_12      0.041188
_diffrn_orient_matrix_ub_13      0.007483
_diffrn_orient_matrix_ub_21      0.034555
_diffrn_orient_matrix_ub_22      -0.047149
_diffrn_orient_matrix_ub_23      -0.00944
_diffrn_orient_matrix_ub_31      -0.006336
_diffrn_orient_matrix_ub_32      0.020311
_diffrn_orient_matrix_ub_33      -0.03709
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_number            43937
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.558
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_number_total             15430
_reflns_number_gt                13332
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+8.4617P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         15430
_refine_ls_number_parameters     798
_refine_ls_number_restraints     15
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0584
_refine_ls_wR_factor_gt          0.056
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.101

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.849 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.51651(2) 0.52571(2) 0.25859(2) 0.01291(3) Uani 1 d . .
S1 S 0.43529(4) 0.59432(5) 0.20636(3) 0.01931(16) Uani 1 d . .
S2 S 0.56810(5) 0.62252(5) 0.31254(3) 0.01865(16) Uani 1 d . .
O1 O 0.44906(11) 0.47783(12) 0.30355(7) 0.0163(4) Uani 1 d . .
O2 O 0.59289(11) 0.52270(12) 0.21245(8) 0.0166(4) Uani 1 d . .
N8 N 0.59074(14) 0.41408(15) 0.30524(9) 0.0155(5) Uani 1 d . .
N11 N 0.49080(14) 0.39036(15) 0.21102(10) 0.0162(5) Uani 1 d . .
C1 C 0.44703(17) 0.44758(18) 0.35298(11) 0.0157(6) Uani 1 d . .
C2 C 0.37925(17) 0.45017(18) 0.37523(11) 0.0163(6) Uani 1 d . .
C3 C 0.37871(18) 0.41559(19) 0.42520(12) 0.0198(7) Uani 1 d . .
H3 H 0.3333 0.4155 0.4403 0.024 Uiso 1 calc . .
C4 C 0.44112(18) 0.38094(18) 0.45445(11) 0.0171(6) Uani 1 d . .
C5 C 0.50650(17) 0.38084(18) 0.43128(12) 0.0175(6) Uani 1 d . .
H5 H 0.5499 0.3578 0.4502 0.021 Uiso 1 calc . .
C6 C 0.51056(17) 0.41363(18) 0.38091(11) 0.0155(6) Uani 1 d . .
C7 C 0.58651(17) 0.4186(2) 0.36266(11) 0.0187(6) Uani 1 d . .
H7A H 0.6097 0.4745 0.3756 0.022 Uiso 1 calc . .
H7B H 0.6166 0.37 0.3793 0.022 Uiso 1 calc . .
C9 C 0.56524(17) 0.32548(18) 0.28666(12) 0.0186(6) Uani 1 d . .
H9A H 0.5201 0.3093 0.3028 0.022 Uiso 1 calc . .
H9B H 0.6039 0.2814 0.2975 0.022 Uiso 1 calc . .
C10 C 0.54889(17) 0.32421(18) 0.22829(12) 0.0193(7) Uani 1 d . .
H10A H 0.5945 0.3376 0.2121 0.023 Uiso 1 calc . .
H10B H 0.5318 0.2648 0.2168 0.023 Uiso 1 calc . .
C12 C 0.48915(18) 0.4026(2) 0.15368(11) 0.0199(7) Uani 1 d . .
H12A H 0.4454 0.439 0.1419 0.024 Uiso 1 calc . .
H12B H 0.4815 0.3442 0.137 0.024 Uiso 1 calc . .
C13 C 0.55593(18) 0.44443(19) 0.13324(12) 0.0199(7) Uani 1 d . .
C14 C 0.56954(19) 0.4231(2) 0.08276(12) 0.0241(7) Uani 1 d . .
H14 H 0.5405 0.3788 0.0645 0.029 Uiso 1 calc . .
C15 C 0.6245(2) 0.4647(2) 0.05817(12) 0.0248(7) Uani 1 d . .
C16 C 0.66382(18) 0.5316(2) 0.08587(12) 0.0222(7) Uani 1 d . .
H16 H 0.7001 0.5625 0.0691 0.027 Uiso 1 calc . .
C17 C 0.65310(18) 0.55572(19) 0.13660(12) 0.0179(6) Uani 1 d . .
C18 C 0.60020(16) 0.50749(18) 0.16104(11) 0.0155(6) Uani 1 d . .
C19 C 0.31007(17) 0.4977(2) 0.34882(12) 0.0196(6) Uani 1 d . .
C20 C 0.3273(2) 0.5971(2) 0.34966(13) 0.0275(8) Uani 1 d . .
H20A H 0.3408 0.6162 0.3857 0.041 Uiso 1 calc . .
H20B H 0.2836 0.6297 0.3348 0.041 Uiso 1 calc . .
H20C H 0.3686 0.6086 0.329 0.041 Uiso 1 calc . .
C21 C 0.28877(18) 0.4684(2) 0.29226(12) 0.0218(7) Uani 1 d . .
H21A H 0.3276 0.4859 0.2708 0.033 Uiso 1 calc . .
H21B H 0.242 0.4963 0.2788 0.033 Uiso 1 calc . .
H21C H 0.283 0.4043 0.2911 0.033 Uiso 1 calc . .
C22 C 0.24198(19) 0.4831(3) 0.37798(13) 0.0340(9) Uani 1 d . .
H22A H 0.2307 0.4201 0.3787 0.051 Uiso 1 calc . .
H22B H 0.1997 0.5149 0.3601 0.051 Uiso 1 calc . .
H22C H 0.252 0.5051 0.4138 0.051 Uiso 1 calc . .
C23 C 0.43550(18) 0.34657(19) 0.50985(12) 0.0198(7) Uani 1 d . .
C24 C 0.3827(2) 0.4034(2) 0.53763(12) 0.0278(8) Uani 1 d . .
H24A H 0.3974 0.4653 0.5359 0.042 Uiso 1 calc . .
H24B H 0.3846 0.3853 0.5742 0.042 Uiso 1 calc . .
H24C H 0.3323 0.3962 0.5207 0.042 Uiso 1 calc . .
C25 C 0.4061(2) 0.2519(2) 0.50653(14) 0.0327(9) Uani 1 d . .
H25A H 0.3566 0.2514 0.4874 0.049 Uiso 1 calc . .
H25B H 0.4035 0.2289 0.5418 0.049 Uiso 1 calc . .
H25C H 0.4393 0.2151 0.4883 0.049 Uiso 1 calc . .
C26 C 0.5108(2) 0.3486(2) 0.54316(13) 0.0319(8) Uani 1 d . .
H26A H 0.5452 0.3088 0.528 0.048 Uiso 1 calc . .
H26B H 0.5046 0.3297 0.5788 0.048 Uiso 1 calc . .
H26C H 0.5306 0.4087 0.5439 0.048 Uiso 1 calc . .
C27 C 0.67113(17) 0.4248(2) 0.29823(12) 0.0198(6) Uani 1 d . .
H27A H 0.7001 0.3807 0.3192 0.03 Uiso 1 calc . .
H27B H 0.6875 0.4839 0.3095 0.03 Uiso 1 calc . .
H27C H 0.6782 0.4169 0.2614 0.03 Uiso 1 calc . .
C28 C 0.41688(17) 0.35526(19) 0.21948(13) 0.0212(7) Uani 1 d . .
H28A H 0.3792 0.4 0.2097 0.032 Uiso 1 calc . .
H28B H 0.4162 0.3399 0.2563 0.032 Uiso 1 calc . .
H28C H 0.4065 0.3026 0.198 0.032 Uiso 1 calc . .
C29 C 0.69364(17) 0.6346(2) 0.16366(12) 0.0194(7) Uani 1 d . .
C30 C 0.73782(19) 0.6069(2) 0.21541(13) 0.0276(8) Uani 1 d . .
H30A H 0.7035 0.5909 0.2407 0.041 Uiso 1 calc . .
H30B H 0.7689 0.6561 0.2291 0.041 Uiso 1 calc . .
H30C H 0.7691 0.5563 0.2093 0.041 Uiso 1 calc . .
C31 C 0.74836(19) 0.6767(2) 0.12987(13) 0.0274(8) Uani 1 d . .
H31A H 0.7865 0.6338 0.1234 0.041 Uiso 1 calc . .
H31B H 0.7715 0.7279 0.148 0.041 Uiso 1 calc . .
H31C H 0.722 0.6955 0.0966 0.041 Uiso 1 calc . .
C32 C 0.6365(2) 0.7056(2) 0.17388(14) 0.0293(8) Uani 1 d . .
H32A H 0.609 0.7232 0.1408 0.044 Uiso 1 calc . .
H32B H 0.662 0.7569 0.1903 0.044 Uiso 1 calc . .
H32C H 0.602 0.6818 0.1971 0.044 Uiso 1 calc . .
C33 C 0.6445(2) 0.4369(2) 0.00422(13) 0.0331(9) Uani 1 d . .
C35 C 0.5849(3) 0.3820(3) -0.02579(17) 0.0747(18) Uani 1 d . .
H35A H 0.5785 0.327 -0.007 0.112 Uiso 1 calc . .
H35B H 0.5995 0.3687 -0.0605 0.112 Uiso 1 calc . .
H35C H 0.5383 0.4148 -0.0294 0.112 Uiso 1 calc . .
C34 C 0.7159(3) 0.3837(3) 0.01337(17) 0.082(2) Uani 1 d . .
H34A H 0.7542 0.4194 0.0329 0.123 Uiso 1 calc . .
H34B H 0.7322 0.367 -0.0203 0.123 Uiso 1 calc . .
H34C H 0.707 0.3306 0.0333 0.123 Uiso 1 calc . .
C36 C 0.6579(2) 0.5160(2) -0.02947(13) 0.0364(9) Uani 1 d . .
H36A H 0.6136 0.5531 -0.0333 0.055 Uiso 1 calc . .
H36B H 0.669 0.4959 -0.0639 0.055 Uiso 1 calc . .
H36C H 0.6997 0.5501 -0.0129 0.055 Uiso 1 calc . .
W2 W 0.98091(2) 0.25124(2) 0.23037(2) 0.01217(3) Uani 1 d A 1
S3 S 1.06078(4) 0.18926(5) 0.28696(3) 0.01762(15) Uani 1 d A 1
S4 S 0.92840(4) 0.14683(5) 0.18244(3) 0.01836(16) Uani 1 d A 1
O3 O 1.04895(11) 0.28824(12) 0.18283(7) 0.0151(4) Uani 1 d A 1
O4 O 0.90402(11) 0.26695(12) 0.27506(8) 0.0150(4) Uani 1 d A 1
N48 N 0.90840(14) 0.35728(15) 0.17602(9) 0.0147(5) Uani 1 d A 1
N51 N 1.00935(14) 0.39400(15) 0.26822(9) 0.0145(5) Uani 1 d A 1
C41 C 1.05002(17) 0.30183(19) 0.13054(11) 0.0155(6) Uani 1 d A 1
C42 C 1.11690(17) 0.28595(19) 0.10849(12) 0.0185(6) Uani 1 d A 1
C43 C 1.11659(18) 0.3042(2) 0.05556(11) 0.0211(7) Uani 1 d A 1
H43 H 1.1609 0.2948 0.0399 0.025 Uiso 1 calc A 1
C44 C 1.05487(18) 0.33532(19) 0.02410(11) 0.0189(7) Uani 1 d A 1
C45 C 0.99056(18) 0.34774(19) 0.04729(12) 0.0185(6) Uani 1 d A 1
H45 H 0.9476 0.3681 0.0266 0.022 Uiso 1 calc A 1
C46 C 0.98671(17) 0.33121(18) 0.10035(11) 0.0157(6) Uani 1 d A 1
C47 C 0.91151(17) 0.33846(19) 0.11941(11) 0.0167(6) Uani 1 d A 1
H47A H 0.8839 0.3855 0.0992 0.02 Uiso 1 calc A 1
H47B H 0.8848 0.2826 0.1111 0.02 Uiso 1 calc A 1
C49 C 0.93844(18) 0.44714(18) 0.18780(12) 0.0193(7) Uani 1 d A 1
H49A H 0.9022 0.4918 0.1734 0.023 Uiso 1 calc A 1
H49B H 0.9845 0.4554 0.1711 0.023 Uiso 1 calc A 1
C50 C 0.95422(18) 0.45953(18) 0.24605(11) 0.0195(7) Uani 1 d A 1
H50A H 0.9734 0.5197 0.2535 0.023 Uiso 1 calc A 1
H50B H 0.9079 0.4527 0.2626 0.023 Uiso 1 calc A 1
C52 C 1.00951(17) 0.39361(18) 0.32623(11) 0.0172(6) Uani 1 d A 1
H52A H 1.0192 0.4544 0.339 0.021 Uiso 1 calc A 1
H52B H 1.0514 0.3567 0.3411 0.021 Uiso 1 calc A 1
C53 C 0.94044(18) 0.36119(18) 0.34766(11) 0.0172(6) Uani 1 d A 1
C54 C 0.92527(19) 0.39460(19) 0.39582(12) 0.0217(7) Uani 1 d A 1
H54 H 0.9545 0.4416 0.411 0.026 Uiso 1 calc A 1
C55 C 0.8688(2) 0.3612(2) 0.42221(13) 0.0256(7) Uani 1 d A 1
C56 C 0.82838(19) 0.2907(2) 0.39908(12) 0.0234(7) Uani 1 d A 1
H56 H 0.7909 0.2654 0.4173 0.028 Uiso 1 calc A 1
C57 C 0.84003(18) 0.25524(18) 0.35066(12) 0.0178(6) Uani 1 d A 1
C58 C 0.89554(16) 0.29476(18) 0.32435(11) 0.0146(6) Uani 1 d A 1
C59 C 1.18467(19) 0.2442(2) 0.13922(12) 0.0232(7) Uani 1 d A 1
C60 C 1.1637(2) 0.1509(2) 0.15554(14) 0.0313(8) Uani 1 d A 1
H60A H 1.1253 0.1546 0.1794 0.047 Uiso 1 calc A 1
H60B H 1.2074 0.1216 0.1731 0.047 Uiso 1 calc A 1
H60C H 1.145 0.1172 0.1245 0.047 Uiso 1 calc A 1
C61 C 1.21156(19) 0.2985(2) 0.18769(12) 0.0273(7) Uani 1 d A 1
H61A H 1.2181 0.36 0.1776 0.041 Uiso 1 calc A 1
H61B H 1.2588 0.2749 0.2036 0.041 Uiso 1 calc A 1
H61C H 1.1749 0.2954 0.2129 0.041 Uiso 1 calc A 1
C62 C 1.2501(2) 0.2365(3) 0.10653(15) 0.0429(10) Uani 1 d A 1
H62A H 1.2362 0.1991 0.0761 0.064 Uiso 1 calc A 1
H62B H 1.2924 0.2104 0.1277 0.064 Uiso 1 calc A 1
H62C H 1.2636 0.2952 0.0948 0.064 Uiso 1 calc A 1
C63 C 1.06135(19) 0.3519(2) -0.03375(12) 0.0233(7) Uani 1 d A 1
C64 C 1.0856(2) 0.2672(2) -0.05960(13) 0.0344(9) Uani 1 d A 1
H64A H 1.1342 0.2491 -0.043 0.052 Uiso 1 calc A 1
H64B H 1.0886 0.2779 -0.0968 0.052 Uiso 1 calc A 1
H64C H 1.0495 0.2205 -0.0555 0.052 Uiso 1 calc A 1
C65 C 1.1197(2) 0.4238(2) -0.03873(13) 0.0294(8) Uani 1 d A 1
H65A H 1.1055 0.4774 -0.0212 0.044 Uiso 1 calc A 1
H65B H 1.1229 0.4364 -0.0757 0.044 Uiso 1 calc A 1
H65C H 1.1678 0.4034 -0.0225 0.044 Uiso 1 calc A 1
C66 C 0.9884(2) 0.3832(3) -0.06345(13) 0.0380(9) Uani 1 d A 1
H66A H 0.9502 0.3385 -0.0609 0.057 Uiso 1 calc A 1
H66B H 0.9955 0.3927 -0.1002 0.057 Uiso 1 calc A 1
H66C H 0.9731 0.4385 -0.0482 0.057 Uiso 1 calc A 1
C67 C 0.82816(17) 0.3552(2) 0.18399(13) 0.0222(7) Uani 1 d A 1
H67A H 0.822 0.3731 0.2198 0.033 Uiso 1 calc A 1
H67B H 0.809 0.2954 0.1779 0.033 Uiso 1 calc A 1
H67C H 0.8008 0.3957 0.1595 0.033 Uiso 1 calc A 1
C68 C 1.08490(17) 0.4231(2) 0.25845(13) 0.0220(7) Uani 1 d A 1
H68A H 1.0877 0.4276 0.2208 0.033 Uiso 1 calc A 1
H68B H 1.1214 0.3802 0.2734 0.033 Uiso 1 calc A 1
H68C H 1.0954 0.4807 0.2747 0.033 Uiso 1 calc A 1
C69 C 0.79680(17) 0.17404(19) 0.32855(11) 0.0166(6) Uani 1 d A 1
C70 C 0.75655(17) 0.1927(2) 0.27409(11) 0.0204(6) Uani 1 d A 1
H70A H 0.7196 0.1467 0.2651 0.031 Uiso 1 calc A 1
H70B H 0.7925 0.1932 0.2483 0.031 Uiso 1 calc A 1
H70C H 0.732 0.2501 0.2742 0.031 Uiso 1 calc A 1
C71 C 0.85009(18) 0.09706(19) 0.32454(13) 0.0235(7) Uani 1 d A 1
H71A H 0.8733 0.0818 0.3594 0.035 Uiso 1 calc A 1
H71B H 0.8883 0.1139 0.3024 0.035 Uiso 1 calc A 1
H71C H 0.8228 0.0461 0.3093 0.035 Uiso 1 calc A 1
C72 C 0.73959(19) 0.1443(2) 0.36397(13) 0.0286(8) Uani 1 d A 1
H72A H 0.7131 0.0928 0.3487 0.043 Uiso 1 calc A 1
H72B H 0.7044 0.1922 0.3676 0.043 Uiso 1 calc A 1
H72C H 0.7645 0.129 0.3984 0.043 Uiso 1 calc A 1
C73 C 0.8513(2) 0.3990(2) 0.47462(14) 0.0394(10) Uani 1 d A 1
C74A C 0.9292(5) 0.3880(5) 0.5147(3) 0.054(3) Uani 0.507(7) d A 1
H74A H 0.9682 0.4241 0.502 0.08 Uiso 0.507(7) calc A 1
H74B H 0.9444 0.3261 0.5159 0.08 Uiso 0.507(7) calc A 1
H74C H 0.9205 0.4074 0.5498 0.08 Uiso 0.507(7) calc A 1
C75A C 0.8000(7) 0.3442(7) 0.5033(4) 0.066(3) Uani 0.507(7) d A 1
H75A H 0.7984 0.3679 0.5385 0.099 Uiso 0.507(7) calc A 1
H75B H 0.818 0.2833 0.5056 0.099 Uiso 0.507(7) calc A 1
H75C H 0.7503 0.3455 0.4846 0.099 Uiso 0.507(7) calc A 1
C76A C 0.8371(6) 0.4930(5) 0.4722(3) 0.044(2) Uani 0.507(7) d A 1
H76A H 0.7928 0.5045 0.448 0.065 Uiso 0.507(7) calc A 1
H76B H 0.8795 0.5233 0.46 0.065 Uiso 0.507(7) calc A 1
H76C H 0.8292 0.5146 0.507 0.065 Uiso 0.507(7) calc A 1
C74B C 0.8533(6) 0.3329(5) 0.5147(3) 0.037(2) Uani 0.493(7) d A 1
H74D H 0.82 0.2845 0.5029 0.056 Uiso 0.493(7) calc A 1
H74E H 0.8376 0.3587 0.5465 0.056 Uiso 0.493(7) calc A 1
H74F H 0.9038 0.3102 0.5219 0.056 Uiso 0.493(7) calc A 1
C75B C 0.7639(5) 0.4318(7) 0.4641(3) 0.058(3) Uani 0.493(7) d A 1
H75D H 0.7578 0.4697 0.4332 0.087 Uiso 0.493(7) calc A 1
H75E H 0.7508 0.4648 0.4944 0.087 Uiso 0.493(7) calc A 1
H75F H 0.7316 0.3804 0.4584 0.087 Uiso 0.493(7) calc A 1
C76B C 0.8923(7) 0.4814(6) 0.4900(3) 0.051(3) Uani 0.493(7) d A 1
H76D H 0.8857 0.5239 0.4612 0.077 Uiso 0.493(7) calc A 1
H76E H 0.945 0.4681 0.498 0.077 Uiso 0.493(7) calc A 1
H76F H 0.8732 0.5066 0.5209 0.077 Uiso 0.493(7) calc A 1



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O1 1.9184(19) . ?
W1 O2 1.923(2) . ?
W1 S1 2.1593(8) . ?
W1 S2 2.1689(7) . ?
W1 N8 2.409(2) . ?
W1 N11 2.415(2) . ?
O1 C1 1.359(3) . ?
O2 C18 1.366(3) . ?
N8 C9 1.486(4) . ?
N8 C7 1.493(4) . ?
N8 C27 1.501(4) . ?
N11 C28 1.484(4) . ?
N11 C12 1.487(4) . ?
N11 C10 1.492(4) . ?
C1 C6 1.394(4) . ?
C1 C2 1.415(4) . ?
C2 C3 1.393(4) . ?
C2 C19 1.545(4) . ?
C3 C4 1.398(4) . ?
C3 H3 0.95 . ?
C4 C5 1.386(4) . ?
C4 C23 1.535(4) . ?
C5 C6 1.401(4) . ?
C5 H5 0.95 . ?
C6 C7 1.508(4) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C9 C10 1.503(4) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C12 C13 1.514(4) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C14 1.389(4) . ?
C13 C18 1.399(4) . ?
C14 C15 1.391(4) . ?
C14 H14 0.95 . ?
C15 C16 1.395(4) . ?
C15 C33 1.534(4) . ?
C16 C17 1.392(4) . ?
C16 H16 0.95 . ?
C17 C18 1.410(4) . ?
C17 C29 1.535(4) . ?
C19 C22 1.532(4) . ?
C19 C21 1.535(4) . ?
C19 C20 1.541(4) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 C24 1.525(4) . ?
C23 C25 1.533(4) . ?
C23 C26 1.538(4) . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C31 1.531(4) . ?
C29 C32 1.541(4) . ?
C29 C30 1.541(4) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 C35 1.513(5) . ?
C33 C36 1.518(5) . ?
C33 C34 1.527(6) . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
W2 O3 1.9164(19) . ?
W2 O4 1.919(2) . ?
W2 S3 2.1631(7) . ?
W2 S4 2.1695(7) . ?
W2 N51 2.412(2) . ?
W2 N48 2.431(2) . ?
O3 C41 1.366(3) . ?
O4 C58 1.364(3) . ?
N48 C49 1.490(4) . ?
N48 C47 1.494(4) . ?
N48 C67 1.496(4) . ?
N51 C50 1.484(4) . ?
N51 C68 1.491(4) . ?
N51 C52 1.496(3) . ?
C41 C46 1.394(4) . ?
C41 C42 1.417(4) . ?
C42 C43 1.392(4) . ?
C42 C59 1.531(4) . ?
C43 C44 1.397(4) . ?
C43 H43 0.95 . ?
C44 C45 1.382(4) . ?
C44 C63 1.530(4) . ?
C45 C46 1.400(4) . ?
C45 H45 0.95 . ?
C46 C47 1.506(4) . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C49 C50 1.511(4) . ?
C49 H49A 0.99 . ?
C49 H49B 0.99 . ?
C50 H50A 0.99 . ?
C50 H50B 0.99 . ?
C52 C53 1.508(4) . ?
C52 H52A 0.99 . ?
C52 H52B 0.99 . ?
C53 C58 1.394(4) . ?
C53 C54 1.396(4) . ?
C54 C55 1.388(4) . ?
C54 H54 0.95 . ?
C55 C56 1.397(5) . ?
C55 C73 1.533(4) . ?
C56 C57 1.396(4) . ?
C56 H56 0.95 . ?
C57 C58 1.409(4) . ?
C57 C69 1.540(4) . ?
C59 C61 1.534(4) . ?
C59 C62 1.535(5) . ?
C59 C60 1.538(5) . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?
C61 H61A 0.98 . ?
C61 H61B 0.98 . ?
C61 H61C 0.98 . ?
C62 H62A 0.98 . ?
C62 H62B 0.98 . ?
C62 H62C 0.98 . ?
C63 C66 1.536(5) . ?
C63 C64 1.536(5) . ?
C63 C65 1.538(5) . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C66 H66A 0.98 . ?
C66 H66B 0.98 . ?
C66 H66C 0.98 . ?
C67 H67A 0.98 . ?
C67 H67B 0.98 . ?
C67 H67C 0.98 . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C69 C72 1.524(4) . ?
C69 C71 1.529(4) . ?
C69 C70 1.540(4) . ?
C70 H70A 0.98 . ?
C70 H70B 0.98 . ?
C70 H70C 0.98 . ?
C71 H71A 0.98 . ?
C71 H71B 0.98 . ?
C71 H71C 0.98 . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
C73 C74B 1.439(8) . ?
C73 C76A 1.451(8) . ?
C73 C76B 1.490(9) . ?
C73 C75A 1.503(10) . ?
C73 C75B 1.659(8) . ?
C73 C74A 1.672(9) . ?
C74A H74A 0.98 . ?
C74A H74B 0.98 . ?
C74A H74C 0.98 . ?
C75A H75A 0.98 . ?
C75A H75B 0.98 . ?
C75A H75C 0.98 . ?
C76A H76A 0.98 . ?
C76A H76B 0.98 . ?
C76A H76C 0.98 . ?
C74B H74D 0.98 . ?
C74B H74E 0.98 . ?
C74B H74F 0.98 . ?
C75B H75D 0.98 . ?
C75B H75E 0.98 . ?
C75B H75F 0.98 . ?
C76B H76D 0.98 . ?
C76B H76E 0.98 . ?
C76B H76F 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 W1 O2 156.22(8) . . ?
O1 W1 S1 96.94(6) . . ?
O2 W1 S1 96.72(6) . . ?
O1 W1 S2 97.50(6) . . ?
O2 W1 S2 96.95(6) . . ?
S1 W1 S2 107.09(3) . . ?
O1 W1 N8 77.99(8) . . ?
O2 W1 N8 83.61(8) . . ?
S1 W1 N8 164.11(6) . . ?
S2 W1 N8 88.59(6) . . ?
O1 W1 N11 83.24(8) . . ?
O2 W1 N11 77.24(8) . . ?
S1 W1 N11 90.65(6) . . ?
S2 W1 N11 161.96(6) . . ?
N8 W1 N11 73.88(8) . . ?
C1 O1 W1 141.0(2) . . ?
C18 O2 W1 139.06(19) . . ?
C9 N8 C7 108.3(2) . . ?
C9 N8 C27 109.5(2) . . ?
C7 N8 C27 105.5(2) . . ?
C9 N8 W1 109.71(18) . . ?
C7 N8 W1 112.19(17) . . ?
C27 N8 W1 111.42(17) . . ?
C28 N11 C12 105.5(2) . . ?
C28 N11 C10 109.8(2) . . ?
C12 N11 C10 108.7(2) . . ?
C28 N11 W1 111.17(17) . . ?
C12 N11 W1 112.40(17) . . ?
C10 N11 W1 109.21(17) . . ?
O1 C1 C6 120.4(3) . . ?
O1 C1 C2 118.8(3) . . ?
C6 C1 C2 120.7(3) . . ?
C3 C2 C1 117.2(3) . . ?
C3 C2 C19 119.9(3) . . ?
C1 C2 C19 122.6(3) . . ?
C2 C3 C4 123.8(3) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
C5 C4 C3 116.9(3) . . ?
C5 C4 C23 123.1(3) . . ?
C3 C4 C23 120.0(3) . . ?
C4 C5 C6 122.1(3) . . ?
C4 C5 H5 119 . . ?
C6 C5 H5 119 . . ?
C1 C6 C5 119.2(3) . . ?
C1 C6 C7 123.8(3) . . ?
C5 C6 C7 116.6(3) . . ?
N8 C7 C6 116.9(2) . . ?
N8 C7 H7A 108.1 . . ?
C6 C7 H7A 108.1 . . ?
N8 C7 H7B 108.1 . . ?
C6 C7 H7B 108.1 . . ?
H7A C7 H7B 107.3 . . ?
N8 C9 C10 110.9(2) . . ?
N8 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
N8 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N11 C10 C9 110.4(2) . . ?
N11 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
N11 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N11 C12 C13 117.8(3) . . ?
N11 C12 H12A 107.9 . . ?
C13 C12 H12A 107.9 . . ?
N11 C12 H12B 107.9 . . ?
C13 C12 H12B 107.9 . . ?
H12A C12 H12B 107.2 . . ?
C14 C13 C18 119.3(3) . . ?
C14 C13 C12 117.2(3) . . ?
C18 C13 C12 123.3(3) . . ?
C13 C14 C15 121.9(3) . . ?
C13 C14 H14 119 . . ?
C15 C14 H14 119 . . ?
C14 C15 C16 116.9(3) . . ?
C14 C15 C33 122.6(3) . . ?
C16 C15 C33 120.5(3) . . ?
C17 C16 C15 123.9(3) . . ?
C17 C16 H16 118 . . ?
C15 C16 H16 118 . . ?
C16 C17 C18 116.9(3) . . ?
C16 C17 C29 121.6(3) . . ?
C18 C17 C29 121.3(3) . . ?
O2 C18 C13 120.2(3) . . ?
O2 C18 C17 119.1(3) . . ?
C13 C18 C17 120.7(3) . . ?
C22 C19 C21 106.8(3) . . ?
C22 C19 C20 108.0(3) . . ?
C21 C19 C20 109.2(2) . . ?
C22 C19 C2 112.3(3) . . ?
C21 C19 C2 113.3(2) . . ?
C20 C19 C2 107.2(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C25 108.9(3) . . ?
C24 C23 C4 110.6(2) . . ?
C25 C23 C4 108.9(3) . . ?
C24 C23 C26 107.1(3) . . ?
C25 C23 C26 109.6(3) . . ?
C4 C23 C26 111.7(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N8 C27 H27A 109.5 . . ?
N8 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N8 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N11 C28 H28A 109.5 . . ?
N11 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N11 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C17 112.2(2) . . ?
C31 C29 C32 107.2(3) . . ?
C17 C29 C32 108.9(3) . . ?
C31 C29 C30 107.2(3) . . ?
C17 C29 C30 111.2(3) . . ?
C32 C29 C30 110.0(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C36 107.1(3) . . ?
C35 C33 C34 109.8(4) . . ?
C36 C33 C34 108.8(3) . . ?
C35 C33 C15 113.0(3) . . ?
C36 C33 C15 111.7(3) . . ?
C34 C33 C15 106.5(3) . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 W2 O4 155.35(8) . . ?
O3 W2 S3 97.24(6) . . ?
O4 W2 S3 97.43(6) . . ?
O3 W2 S4 97.20(6) . . ?
O4 W2 S4 97.36(6) . . ?
S3 W2 S4 106.85(3) . . ?
O3 W2 N51 82.51(8) . . ?
O4 W2 N51 77.52(8) . . ?
S3 W2 N51 91.06(6) . . ?
S4 W2 N51 161.94(6) . . ?
O3 W2 N48 77.56(8) . . ?
O4 W2 N48 83.01(8) . . ?
S3 W2 N48 164.22(6) . . ?
S4 W2 N48 88.67(6) . . ?
N51 W2 N48 73.58(8) . . ?
C41 O3 W2 138.88(19) . . ?
C58 O4 W2 139.45(19) . . ?
C49 N48 C47 108.9(2) . . ?
C49 N48 C67 109.5(2) . . ?
C47 N48 C67 105.6(2) . . ?
C49 N48 W2 108.96(18) . . ?
C47 N48 W2 111.23(16) . . ?
C67 N48 W2 112.62(17) . . ?
C50 N51 C68 109.5(2) . . ?
C50 N51 C52 108.5(2) . . ?
C68 N51 C52 105.4(2) . . ?
C50 N51 W2 109.88(17) . . ?
C68 N51 W2 111.13(17) . . ?
C52 N51 W2 112.26(16) . . ?
O3 C41 C46 120.2(3) . . ?
O3 C41 C42 118.2(3) . . ?
C46 C41 C42 121.6(3) . . ?
C43 C42 C41 116.4(3) . . ?
C43 C42 C59 120.6(3) . . ?
C41 C42 C59 122.8(3) . . ?
C42 C43 C44 123.8(3) . . ?
C42 C43 H43 118.1 . . ?
C44 C43 H43 118.1 . . ?
C45 C44 C43 117.4(3) . . ?
C45 C44 C63 123.8(3) . . ?
C43 C44 C63 118.8(3) . . ?
C44 C45 C46 122.0(3) . . ?
C44 C45 H45 119 . . ?
C46 C45 H45 119 . . ?
C41 C46 C45 118.7(3) . . ?
C41 C46 C47 124.5(3) . . ?
C45 C46 C47 116.6(3) . . ?
N48 C47 C46 117.5(2) . . ?
N48 C47 H47A 107.9 . . ?
C46 C47 H47A 107.9 . . ?
N48 C47 H47B 107.9 . . ?
C46 C47 H47B 107.9 . . ?
H47A C47 H47B 107.2 . . ?
N48 C49 C50 110.1(2) . . ?
N48 C49 H49A 109.6 . . ?
C50 C49 H49A 109.6 . . ?
N48 C49 H49B 109.6 . . ?
C50 C49 H49B 109.6 . . ?
H49A C49 H49B 108.2 . . ?
N51 C50 C49 110.4(2) . . ?
N51 C50 H50A 109.6 . . ?
C49 C50 H50A 109.6 . . ?
N51 C50 H50B 109.6 . . ?
C49 C50 H50B 109.6 . . ?
H50A C50 H50B 108.1 . . ?
N51 C52 C53 117.0(2) . . ?
N51 C52 H52A 108 . . ?
C53 C52 H52A 108 . . ?
N51 C52 H52B 108 . . ?
C53 C52 H52B 108 . . ?
H52A C52 H52B 107.3 . . ?
C58 C53 C54 119.0(3) . . ?
C58 C53 C52 123.5(3) . . ?
C54 C53 C52 117.3(3) . . ?
C55 C54 C53 122.0(3) . . ?
C55 C54 H54 119 . . ?
C53 C54 H54 119 . . ?
C54 C55 C56 117.0(3) . . ?
C54 C55 C73 122.0(3) . . ?
C56 C55 C73 121.0(3) . . ?
C57 C56 C55 123.7(3) . . ?
C57 C56 H56 118.1 . . ?
C55 C56 H56 118.1 . . ?
C56 C57 C58 116.8(3) . . ?
C56 C57 C69 121.3(3) . . ?
C58 C57 C69 121.8(3) . . ?
O4 C58 C53 120.5(3) . . ?
O4 C58 C57 118.3(3) . . ?
C53 C58 C57 121.2(3) . . ?
C42 C59 C61 111.7(3) . . ?
C42 C59 C62 112.1(3) . . ?
C61 C59 C62 106.8(3) . . ?
C42 C59 C60 108.3(3) . . ?
C61 C59 C60 109.9(3) . . ?
C62 C59 C60 108.0(3) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C44 C63 C66 112.7(3) . . ?
C44 C63 C64 109.9(3) . . ?
C66 C63 C64 108.4(3) . . ?
C44 C63 C65 108.9(3) . . ?
C66 C63 C65 107.8(3) . . ?
C64 C63 C65 109.1(3) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N48 C67 H67A 109.5 . . ?
N48 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N48 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N51 C68 H68A 109.5 . . ?
N51 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N51 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C72 C69 C71 107.0(3) . . ?
C72 C69 C57 111.7(2) . . ?
C71 C69 C57 109.6(3) . . ?
C72 C69 C70 108.2(3) . . ?
C71 C69 C70 108.8(2) . . ?
C57 C69 C70 111.4(2) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74B C73 C76B 114.9(6) . . ?
C76A C73 C75A 116.8(6) . . ?
C74B C73 C55 112.3(4) . . ?
C76A C73 C55 112.6(4) . . ?
C76B C73 C55 113.9(4) . . ?
C75A C73 C55 115.1(4) . . ?
C74B C73 C75B 106.2(6) . . ?
C76B C73 C75B 103.6(6) . . ?
C55 C73 C75B 104.6(4) . . ?
C76A C73 C74A 105.1(5) . . ?
C75A C73 C74A 99.7(7) . . ?
C55 C73 C74A 105.5(4) . . ?
C73 C74A H74A 109.5 . . ?
C73 C74A H74B 109.5 . . ?
H74A C74A H74B 109.5 . . ?
C73 C74A H74C 109.5 . . ?
H74A C74A H74C 109.5 . . ?
H74B C74A H74C 109.5 . . ?
C73 C75A H75A 109.5 . . ?
C73 C75A H75B 109.5 . . ?
H75A C75A H75B 109.5 . . ?
C73 C75A H75C 109.5 . . ?
H75A C75A H75C 109.5 . . ?
H75B C75A H75C 109.5 . . ?
C73 C76A H76A 109.5 . . ?
C73 C76A H76B 109.5 . . ?
H76A C76A H76B 109.5 . . ?
C73 C76A H76C 109.5 . . ?
H76A C76A H76C 109.5 . . ?
H76B C76A H76C 109.5 . . ?
C73 C74B H74D 109.5 . . ?
C73 C74B H74E 109.5 . . ?
H74D C74B H74E 109.5 . . ?
C73 C74B H74F 109.5 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 109.5 . . ?
C73 C75B H75D 109.5 . . ?
C73 C75B H75E 109.5 . . ?
H75D C75B H75E 109.5 . . ?
C73 C75B H75F 109.5 . . ?
H75D C75B H75F 109.5 . . ?
H75E C75B H75F 109.5 . . ?
C73 C76B H76D 109.5 . . ?
C73 C76B H76E 109.5 . . ?
H76D C76B H76E 109.5 . . ?
C73 C76B H76F 109.5 . . ?
H76D C76B H76F 109.5 . . ?
H76E C76B H76F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C7 H7A S2 0.99 2.83 3.359(3) 114.1 .
C9 H9B S1 0.99 2.93 3.517(3) 118.9 2_645
C10 H10B S2 0.99 2.87 3.815(3) 159.1 2_645
C12 H12A S1 0.99 2.9 3.402(3) 112 .
C28 H28C S2 0.98 2.79 3.648(3) 146.1 2_645
C47 H47B S4 0.99 2.82 3.333(3) 112.8 .
C50 H50A S3 0.99 2.82 3.596(3) 135.3 2_755
C52 H52B S3 0.99 2.92 3.426(3) 113 .
C68 H68C S4 0.98 2.81 3.743(3) 160.1 2_755

# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
