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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_zhb_s3_0m
_database_code_depnum_ccdc_archive 'CCDC 1409209'
_audit_update_record             
;
2015-06-29 deposited with the CCDC.
2015-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H72 F2 N4 O10 S4, C4 H8 O2'
_chemical_formula_sum            'C74 H80 F2 N4 O12 S4'
_chemical_formula_weight         1383.66
_chemical_absolute_configuration ad


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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   10.1404(9)
_cell_length_b                   25.087(2)
_cell_length_c                   27.663(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7037.4(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      26.13

_exptl_crystal_description       sheet
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2920
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8734
_exptl_absorpt_correction_T_max  0.9838
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70275
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.10
_diffrn_reflns_theta_max         28.31
_reflns_number_total             17497
_reflns_number_gt                14434
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0553P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_number_reflns         17497
_refine_ls_number_parameters     873
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1063
_refine_ls_wR_factor_gt          0.0969
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.85655(6) 0.54950(2) 0.98911(2) 0.02144(12) Uani 1 1 d . . .
S2 S 1.09653(6) 0.61903(2) 0.538922(19) 0.01995(12) Uani 1 1 d . . .
S3 S 0.74668(5) 0.70947(2) 0.63754(2) 0.01718(11) Uani 1 1 d . . .
S4 S 0.91299(6) 0.70551(2) 0.88144(2) 0.01974(12) Uani 1 1 d . . .
F1 F 0.88446(17) 0.32108(6) 0.95393(6) 0.0391(4) Uani 1 1 d . . .
F2 F 1.19512(18) 0.39201(6) 0.55974(7) 0.0426(4) Uani 1 1 d . . .
O1 O 0.4534(2) 0.32279(8) 0.67034(9) 0.0498(6) Uani 1 1 d . . .
O2 O 0.4099(2) 0.40008(8) 0.70671(10) 0.0590(7) Uani 1 1 d . . .
O3 O 0.79516(15) 0.57674(6) 0.94297(5) 0.0193(3) Uani 1 1 d . . .
O4 O 1.07640(15) 0.64169(6) 0.59150(5) 0.0177(3) Uani 1 1 d . . .
O5 O 0.75834(19) 0.55599(7) 1.02533(6) 0.0300(4) Uani 1 1 d . . .
O6 O 0.64416(15) 0.57728(6) 0.76134(6) 0.0211(3) Uani 1 1 d . . .
O7 O 1.13744(15) 0.62471(6) 0.75725(5) 0.0191(3) Uani 1 1 d . . .
O8 O 0.66624(16) 0.73536(7) 0.67595(6) 0.0254(4) Uani 1 1 d . . .
O9 O 1.21504(18) 0.64354(7) 0.52241(6) 0.0283(4) Uani 1 1 d . . .
O10 O 0.97803(18) 0.62522(7) 0.51187(6) 0.0287(4) Uani 1 1 d . . .
O11 O 0.91106(18) 0.74483(6) 0.84105(6) 0.0279(4) Uani 1 1 d . . .
O12 O 0.98621(18) 0.56960(7) 0.99749(6) 0.0293(4) Uani 1 1 d . . .
N1 N 0.72029(18) 0.49528(7) 0.78534(7) 0.0165(4) Uani 1 1 d . . .
N2 N 1.15827(18) 0.54399(7) 0.71877(6) 0.0158(4) Uani 1 1 d . . .
N3 N 0.90704(17) 0.70696(7) 0.65556(6) 0.0144(3) Uani 1 1 d . . .
N4 N 0.77637(18) 0.66631(7) 0.87878(7) 0.0175(4) Uani 1 1 d . . .
C1 C 0.2890(4) 0.32244(12) 0.72895(11) 0.0464(8) Uani 1 1 d . . .
H1A H 0.2391 0.3465 0.7500 0.070 Uiso 1 1 calc R . .
H1B H 0.3331 0.2953 0.7486 0.070 Uiso 1 1 calc R . .
H1C H 0.2286 0.3051 0.7062 0.070 Uiso 1 1 calc R . .
C2 C 0.3885(3) 0.35314(11) 0.70186(11) 0.0368(7) Uani 1 1 d . . .
C3 C 0.5479(4) 0.35141(17) 0.6383(2) 0.0965(18) Uani 1 1 d . . .
H3A H 0.4979 0.3727 0.6144 0.116 Uiso 1 1 calc R . .
H3B H 0.6012 0.3763 0.6580 0.116 Uiso 1 1 calc R . .
C4 C 0.6316(6) 0.31666(18) 0.61400(17) 0.0941(16) Uani 1 1 d . . .
H4A H 0.6766 0.2937 0.6374 0.141 Uiso 1 1 calc R . .
H4B H 0.6972 0.3372 0.5958 0.141 Uiso 1 1 calc R . .
H4C H 0.5802 0.2946 0.5916 0.141 Uiso 1 1 calc R . .
C5 C 0.8809(3) 0.37481(10) 0.95930(9) 0.0271(5) Uani 1 1 d . . .
C6 C 0.9904(3) 0.40019(10) 0.97704(9) 0.0295(6) Uani 1 1 d . . .
H6 H 1.0683 0.3809 0.9845 0.035 Uiso 1 1 calc R . .
C7 C 0.9841(3) 0.45491(10) 0.98381(9) 0.0276(5) Uani 1 1 d . . .
H7 H 1.0586 0.4738 0.9956 0.033 Uiso 1 1 calc R . .
C8 C 0.8678(2) 0.48188(9) 0.97314(8) 0.0208(5) Uani 1 1 d . . .
C9 C 0.8819(2) 0.58077(9) 0.90111(8) 0.0187(5) Uani 1 1 d . . .
H9A H 0.9055 0.5448 0.8893 0.022 Uiso 1 1 calc R . .
H9B H 0.9640 0.5997 0.9100 0.022 Uiso 1 1 calc R . .
C10 C 0.8089(2) 0.61129(8) 0.86204(7) 0.0162(4) Uani 1 1 d . . .
H10 H 0.7242 0.5922 0.8553 0.019 Uiso 1 1 calc R . .
C11 C 0.8906(2) 0.61251(8) 0.81477(7) 0.0184(5) Uani 1 1 d . . .
H11A H 0.8642 0.6445 0.7961 0.022 Uiso 1 1 calc R . .
H11B H 0.9847 0.6169 0.8235 0.022 Uiso 1 1 calc R . .
C12 C 0.8789(2) 0.56362(8) 0.78129(7) 0.0140(4) Uani 1 1 d . . .
C13 C 0.9402(2) 0.57527(8) 0.72916(7) 0.0139(4) Uani 1 1 d . . .
C14 C 0.8695(2) 0.62215(8) 0.70278(7) 0.0154(4) Uani 1 1 d . . .
H14A H 0.7904 0.6080 0.6862 0.018 Uiso 1 1 calc R . .
H14B H 0.8391 0.6481 0.7274 0.018 Uiso 1 1 calc R . .
C15 C 0.9546(2) 0.65188(8) 0.66543(8) 0.0147(4) Uani 1 1 d . . .
H15 H 1.0454 0.6549 0.6792 0.018 Uiso 1 1 calc R . .
C16 C 0.9655(2) 0.62016(9) 0.61886(8) 0.0160(4) Uani 1 1 d . . .
H16A H 0.9805 0.5820 0.6261 0.019 Uiso 1 1 calc R . .
H16B H 0.8831 0.6234 0.5999 0.019 Uiso 1 1 calc R . .
C17 C 1.1234(2) 0.55068(9) 0.54743(8) 0.0188(5) Uani 1 1 d . . .
C18 C 1.2468(2) 0.53373(9) 0.56307(8) 0.0201(5) Uani 1 1 d . . .
H18 H 1.3134 0.5589 0.5710 0.024 Uiso 1 1 calc R . .
C19 C 1.2710(2) 0.47947(9) 0.56681(9) 0.0237(5) Uani 1 1 d . . .
H19 H 1.3547 0.4666 0.5769 0.028 Uiso 1 1 calc R . .
C20 C 1.1708(3) 0.44481(9) 0.55546(9) 0.0267(5) Uani 1 1 d . . .
C21 C 0.7596(2) 0.45525(10) 0.95401(9) 0.0248(5) Uani 1 1 d . . .
H21 H 0.6818 0.4744 0.9460 0.030 Uiso 1 1 calc R . .
C22 C 0.7654(3) 0.40091(10) 0.94670(9) 0.0290(6) Uani 1 1 d . . .
H22 H 0.6927 0.3820 0.9335 0.035 Uiso 1 1 calc R . .
C23 C 0.9374(2) 0.51295(8) 0.80212(7) 0.0157(4) Uani 1 1 d . . .
C24 C 1.0621(2) 0.50083(9) 0.81897(8) 0.0186(5) Uani 1 1 d . . .
H24 H 1.1284 0.5275 0.8203 0.022 Uiso 1 1 calc R . .
C25 C 1.0895(3) 0.44899(10) 0.83395(8) 0.0250(5) Uani 1 1 d . . .
H25 H 1.1752 0.4401 0.8453 0.030 Uiso 1 1 calc R . .
C26 C 0.9921(3) 0.41040(10) 0.83237(9) 0.0280(6) Uani 1 1 d . . .
H26 H 1.0131 0.3750 0.8419 0.034 Uiso 1 1 calc R . .
C27 C 0.8637(2) 0.42179(9) 0.81711(9) 0.0229(5) Uani 1 1 d . . .
H27 H 0.7965 0.3954 0.8170 0.027 Uiso 1 1 calc R . .
C28 C 0.8395(2) 0.47353(9) 0.80220(8) 0.0162(4) Uani 1 1 d . . .
C29 C 0.7333(2) 0.54829(8) 0.77422(7) 0.0156(4) Uani 1 1 d . . .
C30 C 0.5953(2) 0.46642(9) 0.78115(8) 0.0207(5) Uani 1 1 d . . .
H30A H 0.6131 0.4294 0.7706 0.025 Uiso 1 1 calc R . .
H30B H 0.5401 0.4837 0.7561 0.025 Uiso 1 1 calc R . .
C31 C 0.5201(2) 0.46528(9) 0.82842(8) 0.0174(5) Uani 1 1 d . . .
C32 C 0.5020(2) 0.41790(9) 0.85374(9) 0.0226(5) Uani 1 1 d . . .
H32 H 0.5364 0.3855 0.8411 0.027 Uiso 1 1 calc R . .
C33 C 0.4342(2) 0.41772(10) 0.89726(9) 0.0267(6) Uani 1 1 d . . .
H33 H 0.4229 0.3853 0.9145 0.032 Uiso 1 1 calc R . .
C34 C 0.3830(3) 0.46447(11) 0.91555(8) 0.0285(6) Uani 1 1 d . . .
H34 H 0.3360 0.4641 0.9453 0.034 Uiso 1 1 calc R . .
C35 C 0.3998(3) 0.51194(10) 0.89071(9) 0.0280(5) Uani 1 1 d . . .
H35 H 0.3644 0.5441 0.9033 0.034 Uiso 1 1 calc R . .
C36 C 0.4686(2) 0.51218(9) 0.84743(9) 0.0223(5) Uani 1 1 d . . .
H36 H 0.4808 0.5448 0.8305 0.027 Uiso 1 1 calc R . .
C37 C 0.9440(2) 0.52368(8) 0.70059(7) 0.0145(4) Uani 1 1 d . . .
C38 C 1.0744(2) 0.50601(9) 0.69774(7) 0.0170(4) Uani 1 1 d . . .
C39 C 1.1080(2) 0.45692(9) 0.67770(8) 0.0223(5) Uani 1 1 d . . .
H39 H 1.1967 0.4449 0.6766 0.027 Uiso 1 1 calc R . .
C40 C 1.0046(3) 0.42631(10) 0.65925(9) 0.0291(6) Uani 1 1 d . . .
H40 H 1.0233 0.3923 0.6458 0.035 Uiso 1 1 calc R . .
C41 C 0.8750(3) 0.44433(10) 0.66008(9) 0.0265(5) Uani 1 1 d . . .
H41 H 0.8070 0.4230 0.6464 0.032 Uiso 1 1 calc R . .
C42 C 0.8439(2) 0.49333(9) 0.68081(8) 0.0196(5) Uani 1 1 d . . .
H42 H 0.7554 0.5057 0.6813 0.024 Uiso 1 1 calc R . .
C43 C 1.0891(2) 0.58604(8) 0.73726(7) 0.0143(4) Uani 1 1 d . . .
C44 C 1.3010(2) 0.53802(9) 0.72571(8) 0.0204(5) Uani 1 1 d . . .
H44A H 1.3212 0.4999 0.7312 0.024 Uiso 1 1 calc R . .
H44B H 1.3274 0.5579 0.7551 0.024 Uiso 1 1 calc R . .
C45 C 1.3824(2) 0.55784(9) 0.68322(8) 0.0193(5) Uani 1 1 d . . .
C46 C 1.3786(2) 0.61112(10) 0.66995(9) 0.0261(5) Uani 1 1 d . . .
H46 H 1.3214 0.6349 0.6866 0.031 Uiso 1 1 calc R . .
C47 C 1.4567(3) 0.63009(10) 0.63295(10) 0.0309(6) Uani 1 1 d . . .
H47 H 1.4521 0.6666 0.6239 0.037 Uiso 1 1 calc R . .
C48 C 1.5424(2) 0.59589(11) 0.60875(9) 0.0288(6) Uani 1 1 d . . .
H48 H 1.5972 0.6091 0.5836 0.035 Uiso 1 1 calc R . .
C49 C 1.5472(2) 0.54271(11) 0.62150(9) 0.0263(5) Uani 1 1 d . . .
H49 H 1.6046 0.5191 0.6048 0.032 Uiso 1 1 calc R . .
C50 C 1.4677(2) 0.52355(10) 0.65901(8) 0.0218(5) Uani 1 1 d . . .
H50 H 1.4720 0.4870 0.6680 0.026 Uiso 1 1 calc R . .
C51 C 0.7530(2) 0.75790(8) 0.58709(8) 0.0194(5) Uani 1 1 d . . .
C52 C 0.8376(2) 0.73393(9) 0.54702(9) 0.0232(5) Uani 1 1 d . . .
H52A H 0.8343 0.7570 0.5185 0.035 Uiso 1 1 calc R . .
H52B H 0.8039 0.6985 0.5386 0.035 Uiso 1 1 calc R . .
H52C H 0.9290 0.7308 0.5582 0.035 Uiso 1 1 calc R . .
C53 C 0.6092(2) 0.76225(10) 0.57123(10) 0.0289(6) Uani 1 1 d . . .
H53A H 0.5564 0.7770 0.5977 0.043 Uiso 1 1 calc R . .
H53B H 0.5758 0.7268 0.5628 0.043 Uiso 1 1 calc R . .
H53C H 0.6029 0.7857 0.5430 0.043 Uiso 1 1 calc R . .
C54 C 0.8061(2) 0.81143(9) 0.60371(9) 0.0224(5) Uani 1 1 d . . .
H54A H 0.9003 0.8081 0.6110 0.034 Uiso 1 1 calc R . .
H54B H 0.7586 0.8228 0.6328 0.034 Uiso 1 1 calc R . .
H54C H 0.7935 0.8379 0.5780 0.034 Uiso 1 1 calc R . .
C55 C 0.9437(2) 0.74458(9) 0.69459(8) 0.0186(5) Uani 1 1 d . . .
H55A H 0.9187 0.7291 0.7262 0.022 Uiso 1 1 calc R . .
H55B H 0.8941 0.7782 0.6904 0.022 Uiso 1 1 calc R . .
C56 C 1.0898(2) 0.75646(8) 0.69450(8) 0.0188(4) Uani 1 1 d . . .
C57 C 1.1561(3) 0.76291(10) 0.73808(10) 0.0303(6) Uani 1 1 d . . .
H57 H 1.1096 0.7600 0.7678 0.036 Uiso 1 1 calc R . .
C58 C 1.2904(3) 0.77367(11) 0.73817(11) 0.0379(7) Uani 1 1 d . . .
H58 H 1.3355 0.7778 0.7680 0.046 Uiso 1 1 calc R . .
C59 C 1.3594(3) 0.77845(10) 0.69497(12) 0.0368(7) Uani 1 1 d . . .
H59 H 1.4514 0.7856 0.6951 0.044 Uiso 1 1 calc R . .
C60 C 1.2932(3) 0.77276(10) 0.65227(11) 0.0328(6) Uani 1 1 d . . .
H60 H 1.3397 0.7765 0.6227 0.039 Uiso 1 1 calc R . .
C61 C 1.1592(2) 0.76164(9) 0.65138(9) 0.0243(5) Uani 1 1 d . . .
H61 H 1.1149 0.7576 0.6214 0.029 Uiso 1 1 calc R . .
C62 C 1.0230(2) 0.51473(10) 0.53711(9) 0.0232(5) Uani 1 1 d . . .
H62 H 0.9385 0.5272 0.5275 0.028 Uiso 1 1 calc R . .
C63 C 1.0474(3) 0.46048(10) 0.54097(10) 0.0293(6) Uani 1 1 d . . .
H63 H 0.9809 0.4350 0.5338 0.035 Uiso 1 1 calc R . .
C64 C 0.8821(3) 0.74370(9) 0.93709(8) 0.0246(5) Uani 1 1 d . . .
C65 C 0.7515(3) 0.77378(10) 0.93550(10) 0.0301(6) Uani 1 1 d . . .
H65A H 0.6784 0.7482 0.9355 0.045 Uiso 1 1 calc R . .
H65B H 0.7476 0.7955 0.9061 0.045 Uiso 1 1 calc R . .
H65C H 0.7445 0.7970 0.9639 0.045 Uiso 1 1 calc R . .
C66 C 0.8866(3) 0.70500(10) 0.97943(9) 0.0335(6) Uani 1 1 d . . .
H66A H 0.8805 0.7249 1.0098 0.050 Uiso 1 1 calc R . .
H66B H 0.9696 0.6851 0.9786 0.050 Uiso 1 1 calc R . .
H66C H 0.8123 0.6801 0.9771 0.050 Uiso 1 1 calc R . .
C67 C 1.0007(3) 0.78222(10) 0.93900(10) 0.0320(6) Uani 1 1 d . . .
H67A H 0.9990 0.8020 0.9695 0.048 Uiso 1 1 calc R . .
H67B H 0.9954 0.8073 0.9119 0.048 Uiso 1 1 calc R . .
H67C H 1.0829 0.7618 0.9368 0.048 Uiso 1 1 calc R . .
C68 C 0.6632(2) 0.68890(9) 0.85149(9) 0.0224(5) Uani 1 1 d . . .
H68A H 0.6691 0.6771 0.8174 0.027 Uiso 1 1 calc R . .
H68B H 0.6696 0.7283 0.8519 0.027 Uiso 1 1 calc R . .
C69 C 0.5312(2) 0.67268(9) 0.87153(9) 0.0218(5) Uani 1 1 d . . .
C70 C 0.4210(3) 0.67410(10) 0.84072(10) 0.0315(6) Uani 1 1 d . . .
H70 H 0.4328 0.6816 0.8073 0.038 Uiso 1 1 calc R . .
C71 C 0.2959(3) 0.66477(11) 0.85838(12) 0.0393(7) Uani 1 1 d . . .
H71 H 0.2224 0.6661 0.8371 0.047 Uiso 1 1 calc R . .
C72 C 0.2766(3) 0.65357(11) 0.90672(11) 0.0355(7) Uani 1 1 d . . .
H72 H 0.1900 0.6483 0.9189 0.043 Uiso 1 1 calc R . .
C73 C 0.3841(2) 0.65010(10) 0.93724(10) 0.0288(6) Uani 1 1 d . . .
H73 H 0.3716 0.6412 0.9703 0.035 Uiso 1 1 calc R . .
C74 C 0.5105(2) 0.65957(9) 0.91984(9) 0.0229(5) Uani 1 1 d . . .
H74 H 0.5836 0.6571 0.9412 0.027 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O5 1.4221(18) . ?
S1 O12 1.4271(19) . ?
S1 O3 1.5761(16) . ?
S1 C8 1.757(2) . ?
S2 O10 1.4241(18) . ?
S2 O9 1.4251(18) . ?
S2 O4 1.5749(15) . ?
S2 C17 1.752(2) . ?
S3 O8 1.4888(17) . ?
S3 N3 1.7020(18) . ?
S3 C51 1.852(2) . ?
S4 O11 1.4905(17) . ?
S4 N4 1.700(2) . ?
S4 C64 1.840(2) . ?
F1 C5 1.357(3) . ?
F2 C20 1.352(3) . ?
O1 C2 1.331(4) . ?
O1 C3 1.490(5) . ?
O2 C2 1.205(3) . ?
O3 C9 1.457(3) . ?
O4 C16 1.459(3) . ?
O6 C29 1.213(3) . ?
O7 C43 1.220(3) . ?
N1 C29 1.371(3) . ?
N1 C28 1.406(3) . ?
N1 C30 1.465(3) . ?
N2 C43 1.366(3) . ?
N2 C38 1.403(3) . ?
N2 C44 1.467(3) . ?
N3 C55 1.482(3) . ?
N3 C15 1.489(3) . ?
N4 C68 1.486(3) . ?
N4 C10 1.493(3) . ?
C1 C2 1.474(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 C4 1.391(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.371(4) . ?
C5 C22 1.386(4) . ?
C6 C7 1.387(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(3) . ?
C7 H7 0.9500 . ?
C8 C21 1.390(3) . ?
C9 C10 1.517(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.549(3) . ?
C10 H10 1.0000 . ?
C11 C12 1.541(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C23 1.516(3) . ?
C12 C29 1.539(3) . ?
C12 C13 1.597(3) . ?
C13 C37 1.517(3) . ?
C13 C43 1.550(3) . ?
C13 C14 1.559(3) . ?
C14 C15 1.539(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.518(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C62 1.390(3) . ?
C17 C18 1.391(3) . ?
C18 C19 1.387(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.374(3) . ?
C19 H19 0.9500 . ?
C20 C63 1.371(4) . ?
C21 C22 1.379(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.381(3) . ?
C23 C28 1.401(3) . ?
C24 C25 1.393(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.398(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(3) . ?
C27 H27 0.9500 . ?
C30 C31 1.514(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.390(3) . ?
C31 C32 1.392(3) . ?
C32 C33 1.387(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.382(3) . ?
C37 C38 1.397(3) . ?
C38 C39 1.393(3) . ?
C39 C40 1.396(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.390(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.393(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C44 C45 1.520(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.387(3) . ?
C45 C50 1.392(3) . ?
C46 C47 1.379(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.392(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.381(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.399(3) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C54 1.518(3) . ?
C51 C52 1.525(3) . ?
C51 C53 1.527(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.511(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.390(3) . ?
C56 C61 1.391(3) . ?
C57 C58 1.388(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.390(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.366(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.387(4) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 C63 1.388(3) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C66 1.522(3) . ?
C64 C65 1.525(4) . ?
C64 C67 1.543(4) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.504(4) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C74 1.393(4) . ?
C69 C70 1.406(3) . ?
C70 C71 1.379(4) . ?
C70 H70 0.9500 . ?
C71 C72 1.381(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.382(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.389(4) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 S1 O12 119.35(11) . . ?
O5 S1 O3 104.14(10) . . ?
O12 S1 O3 110.02(10) . . ?
O5 S1 C8 109.47(11) . . ?
O12 S1 C8 108.79(11) . . ?
O3 S1 C8 103.94(10) . . ?
O10 S2 O9 119.74(10) . . ?
O10 S2 O4 109.67(9) . . ?
O9 S2 O4 104.46(10) . . ?
O10 S2 C17 107.96(11) . . ?
O9 S2 C17 109.52(11) . . ?
O4 S2 C17 104.44(9) . . ?
O8 S3 N3 109.30(9) . . ?
O8 S3 C51 105.70(10) . . ?
N3 S3 C51 102.24(10) . . ?
O11 S4 N4 109.85(10) . . ?
O11 S4 C64 106.28(10) . . ?
N4 S4 C64 101.46(11) . . ?
C2 O1 C3 115.6(3) . . ?
C9 O3 S1 115.81(13) . . ?
C16 O4 S2 116.44(13) . . ?
C29 N1 C28 111.61(17) . . ?
C29 N1 C30 123.00(18) . . ?
C28 N1 C30 125.37(18) . . ?
C43 N2 C38 111.60(18) . . ?
C43 N2 C44 122.43(19) . . ?
C38 N2 C44 125.62(19) . . ?
C55 N3 C15 112.12(16) . . ?
C55 N3 S3 115.46(14) . . ?
C15 N3 S3 113.41(14) . . ?
C68 N4 C10 111.43(17) . . ?
C68 N4 S4 115.51(15) . . ?
C10 N4 S4 111.61(14) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 O1 122.9(3) . . ?
O2 C2 C1 125.2(3) . . ?
O1 C2 C1 111.8(2) . . ?
C4 C3 O1 112.2(4) . . ?
C4 C3 H3A 109.2 . . ?
O1 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
O1 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
F1 C5 C6 118.6(2) . . ?
F1 C5 C22 117.7(2) . . ?
C6 C5 C22 123.7(2) . . ?
C5 C6 C7 118.1(2) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
C6 C7 C8 119.4(2) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C21 C8 C7 121.1(2) . . ?
C21 C8 S1 120.57(18) . . ?
C7 C8 S1 118.13(19) . . ?
O3 C9 C10 107.86(17) . . ?
O3 C9 H9A 110.1 . . ?
C10 C9 H9A 110.1 . . ?
O3 C9 H9B 110.1 . . ?
C10 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
N4 C10 C9 110.69(17) . . ?
N4 C10 C11 111.21(17) . . ?
C9 C10 C11 110.50(18) . . ?
N4 C10 H10 108.1 . . ?
C9 C10 H10 108.1 . . ?
C11 C10 H10 108.1 . . ?
C12 C11 C10 116.76(18) . . ?
C12 C11 H11A 108.1 . . ?
C10 C11 H11A 108.1 . . ?
C12 C11 H11B 108.1 . . ?
C10 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?
C23 C12 C29 102.37(17) . . ?
C23 C12 C11 114.11(17) . . ?
C29 C12 C11 110.44(17) . . ?
C23 C12 C13 110.14(17) . . ?
C29 C12 C13 107.72(16) . . ?
C11 C12 C13 111.52(16) . . ?
C37 C13 C43 101.50(17) . . ?
C37 C13 C14 114.31(17) . . ?
C43 C13 C14 112.58(17) . . ?
C37 C13 C12 108.92(16) . . ?
C43 C13 C12 106.27(16) . . ?
C14 C13 C12 112.44(16) . . ?
C15 C14 C13 114.98(17) . . ?
C15 C14 H14A 108.5 . . ?
C13 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C13 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
N3 C15 C16 110.77(17) . . ?
N3 C15 C14 113.05(17) . . ?
C16 C15 C14 110.90(18) . . ?
N3 C15 H15 107.3 . . ?
C16 C15 H15 107.3 . . ?
C14 C15 H15 107.3 . . ?
O4 C16 C15 107.59(17) . . ?
O4 C16 H16A 110.2 . . ?
C15 C16 H16A 110.2 . . ?
O4 C16 H16B 110.2 . . ?
C15 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
C62 C17 C18 121.7(2) . . ?
C62 C17 S2 119.57(18) . . ?
C18 C17 S2 118.74(17) . . ?
C19 C18 C17 118.8(2) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C20 C19 C18 118.2(2) . . ?
C20 C19 H19 120.9 . . ?
C18 C19 H19 120.9 . . ?
F2 C20 C63 118.2(2) . . ?
F2 C20 C19 117.7(2) . . ?
C63 C20 C19 124.1(2) . . ?
C22 C21 C8 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C8 C21 H21 120.1 . . ?
C21 C22 C5 117.8(2) . . ?
C21 C22 H22 121.1 . . ?
C5 C22 H22 121.1 . . ?
C24 C23 C28 119.5(2) . . ?
C24 C23 C12 132.1(2) . . ?
C28 C23 C12 108.37(18) . . ?
C23 C24 C25 119.2(2) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C26 C25 C24 120.1(2) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 122.1(2) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C28 C27 C26 116.5(2) . . ?
C28 C27 H27 121.7 . . ?
C26 C27 H27 121.7 . . ?
C27 C28 C23 122.5(2) . . ?
C27 C28 N1 128.0(2) . . ?
C23 C28 N1 109.56(18) . . ?
O6 C29 N1 125.2(2) . . ?
O6 C29 C12 127.03(19) . . ?
N1 C29 C12 107.81(17) . . ?
N1 C30 C31 112.13(18) . . ?
N1 C30 H30A 109.2 . . ?
C31 C30 H30A 109.2 . . ?
N1 C30 H30B 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C36 C31 C32 118.9(2) . . ?
C36 C31 C30 120.0(2) . . ?
C32 C31 C30 121.1(2) . . ?
C33 C32 C31 120.3(2) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.2(2) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 120.2(2) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C36 119.6(2) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C35 C36 C31 120.8(2) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C42 C37 C38 119.9(2) . . ?
C42 C37 C13 131.1(2) . . ?
C38 C37 C13 108.92(18) . . ?
C39 C38 C37 122.3(2) . . ?
C39 C38 N2 128.1(2) . . ?
C37 C38 N2 109.56(19) . . ?
C38 C39 C40 116.6(2) . . ?
C38 C39 H39 121.7 . . ?
C40 C39 H39 121.7 . . ?
C41 C40 C39 121.7(2) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C40 C41 C42 120.5(2) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C37 C42 C41 118.9(2) . . ?
C37 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
O7 C43 N2 125.3(2) . . ?
O7 C43 C13 126.59(19) . . ?
N2 C43 C13 108.14(17) . . ?
N2 C44 C45 113.64(18) . . ?
N2 C44 H44A 108.8 . . ?
C45 C44 H44A 108.8 . . ?
N2 C44 H44B 108.8 . . ?
C45 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
C46 C45 C50 119.1(2) . . ?
C46 C45 C44 120.3(2) . . ?
C50 C45 C44 120.5(2) . . ?
C47 C46 C45 120.8(2) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C48 120.2(2) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C49 C48 C47 119.7(2) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C48 C49 C50 120.1(2) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C45 C50 C49 120.2(2) . . ?
C45 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C54 C51 C52 111.7(2) . . ?
C54 C51 C53 111.25(19) . . ?
C52 C51 C53 110.9(2) . . ?
C54 C51 S3 111.37(16) . . ?
C52 C51 S3 107.96(15) . . ?
C53 C51 S3 103.31(16) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N3 C55 C56 111.75(18) . . ?
N3 C55 H55A 109.3 . . ?
C56 C55 H55A 109.3 . . ?
N3 C55 H55B 109.3 . . ?
C56 C55 H55B 109.3 . . ?
H55A C55 H55B 107.9 . . ?
C57 C56 C61 119.2(2) . . ?
C57 C56 C55 119.7(2) . . ?
C61 C56 C55 121.1(2) . . ?
C58 C57 C56 119.9(3) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C59 120.6(3) . . ?
C57 C58 H58 119.7 . . ?
C59 C58 H58 119.7 . . ?
C60 C59 C58 119.1(3) . . ?
C60 C59 H59 120.4 . . ?
C58 C59 H59 120.4 . . ?
C59 C60 C61 121.2(3) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 H60 119.4 . . ?
C60 C61 C56 120.0(3) . . ?
C60 C61 H61 120.0 . . ?
C56 C61 H61 120.0 . . ?
C63 C62 C17 119.3(2) . . ?
C63 C62 H62 120.3 . . ?
C17 C62 H62 120.3 . . ?
C20 C63 C62 117.8(2) . . ?
C20 C63 H63 121.1 . . ?
C62 C63 H63 121.1 . . ?
C66 C64 C65 111.3(2) . . ?
C66 C64 C67 110.5(2) . . ?
C65 C64 C67 111.6(2) . . ?
C66 C64 S4 107.85(16) . . ?
C65 C64 S4 112.41(17) . . ?
C67 C64 S4 102.84(17) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N4 C68 C69 113.37(18) . . ?
N4 C68 H68A 108.9 . . ?
C69 C68 H68A 108.9 . . ?
N4 C68 H68B 108.9 . . ?
C69 C68 H68B 108.9 . . ?
H68A C68 H68B 107.7 . . ?
C74 C69 C70 117.9(2) . . ?
C74 C69 C68 123.5(2) . . ?
C70 C69 C68 118.5(2) . . ?
C71 C70 C69 120.8(3) . . ?
C71 C70 H70 119.6 . . ?
C69 C70 H70 119.6 . . ?
C70 C71 C72 120.5(3) . . ?
C70 C71 H71 119.7 . . ?
C72 C71 H71 119.7 . . ?
C71 C72 C73 119.5(3) . . ?
C71 C72 H72 120.2 . . ?
C73 C72 H72 120.2 . . ?
C72 C73 C74 120.4(3) . . ?
C72 C73 H73 119.8 . . ?
C74 C73 H73 119.8 . . ?
C73 C74 C69 120.8(2) . . ?
C73 C74 H74 119.6 . . ?
C69 C74 H74 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 S1 O3 C9 173.85(15) . . . . ?
O12 S1 O3 C9 44.81(18) . . . . ?
C8 S1 O3 C9 -71.53(17) . . . . ?
O10 S2 O4 C16 54.70(17) . . . . ?
O9 S2 O4 C16 -175.79(15) . . . . ?
C17 S2 O4 C16 -60.78(16) . . . . ?
O8 S3 N3 C55 -19.64(17) . . . . ?
C51 S3 N3 C55 92.04(16) . . . . ?
O8 S3 N3 C15 111.70(15) . . . . ?
C51 S3 N3 C15 -136.62(14) . . . . ?
O11 S4 N4 C68 -21.55(18) . . . . ?
C64 S4 N4 C68 90.62(17) . . . . ?
O11 S4 N4 C10 107.11(15) . . . . ?
C64 S4 N4 C10 -140.73(15) . . . . ?
C3 O1 C2 O2 -4.6(5) . . . . ?
C3 O1 C2 C1 174.9(3) . . . . ?
C2 O1 C3 C4 167.0(4) . . . . ?
F1 C5 C6 C7 -178.0(2) . . . . ?
C22 C5 C6 C7 1.5(4) . . . . ?
C5 C6 C7 C8 0.9(4) . . . . ?
C6 C7 C8 C21 -2.6(4) . . . . ?
C6 C7 C8 S1 172.27(19) . . . . ?
O5 S1 C8 C21 60.5(2) . . . . ?
O12 S1 C8 C21 -167.43(18) . . . . ?
O3 S1 C8 C21 -50.2(2) . . . . ?
O5 S1 C8 C7 -114.3(2) . . . . ?
O12 S1 C8 C7 17.7(2) . . . . ?
O3 S1 C8 C7 134.88(18) . . . . ?
S1 O3 C9 C10 -176.10(14) . . . . ?
C68 N4 C10 C9 -157.06(19) . . . . ?
S4 N4 C10 C9 72.2(2) . . . . ?
C68 N4 C10 C11 79.7(2) . . . . ?
S4 N4 C10 C11 -51.1(2) . . . . ?
O3 C9 C10 N4 61.6(2) . . . . ?
O3 C9 C10 C11 -174.78(17) . . . . ?
N4 C10 C11 C12 -153.09(19) . . . . ?
C9 C10 C11 C12 83.6(2) . . . . ?
C10 C11 C12 C23 -67.5(3) . . . . ?
C10 C11 C12 C29 47.2(2) . . . . ?
C10 C11 C12 C13 166.92(18) . . . . ?
C23 C12 C13 C37 44.0(2) . . . . ?
C29 C12 C13 C37 -66.9(2) . . . . ?
C11 C12 C13 C37 171.77(18) . . . . ?
C23 C12 C13 C43 -64.6(2) . . . . ?
C29 C12 C13 C43 -175.53(16) . . . . ?
C11 C12 C13 C43 63.1(2) . . . . ?
C23 C12 C13 C14 171.77(17) . . . . ?
C29 C12 C13 C14 60.9(2) . . . . ?
C11 C12 C13 C14 -60.5(2) . . . . ?
C37 C13 C14 C15 -81.3(2) . . . . ?
C43 C13 C14 C15 33.8(2) . . . . ?
C12 C13 C14 C15 153.82(18) . . . . ?
C55 N3 C15 C16 -157.53(18) . . . . ?
S3 N3 C15 C16 69.5(2) . . . . ?
C55 N3 C15 C14 77.3(2) . . . . ?
S3 N3 C15 C14 -55.7(2) . . . . ?
C13 C14 C15 N3 -157.35(17) . . . . ?
C13 C14 C15 C16 77.6(2) . . . . ?
S2 O4 C16 C15 -173.30(13) . . . . ?
N3 C15 C16 O4 70.6(2) . . . . ?
C14 C15 C16 O4 -163.06(16) . . . . ?
O10 S2 C17 C62 -12.5(2) . . . . ?
O9 S2 C17 C62 -144.45(18) . . . . ?
O4 S2 C17 C62 104.16(19) . . . . ?
O10 S2 C17 C18 165.57(17) . . . . ?
O9 S2 C17 C18 33.6(2) . . . . ?
O4 S2 C17 C18 -77.75(19) . . . . ?
C62 C17 C18 C19 2.2(3) . . . . ?
S2 C17 C18 C19 -175.84(18) . . . . ?
C17 C18 C19 C20 -0.9(3) . . . . ?
C18 C19 C20 F2 -179.3(2) . . . . ?
C18 C19 C20 C63 -0.5(4) . . . . ?
C7 C8 C21 C22 1.9(4) . . . . ?
S1 C8 C21 C22 -172.79(19) . . . . ?
C8 C21 C22 C5 0.4(4) . . . . ?
F1 C5 C22 C21 177.4(2) . . . . ?
C6 C5 C22 C21 -2.2(4) . . . . ?
C29 C12 C23 C24 -176.0(2) . . . . ?
C11 C12 C23 C24 -56.7(3) . . . . ?
C13 C12 C23 C24 69.7(3) . . . . ?
C29 C12 C23 C28 4.8(2) . . . . ?
C11 C12 C23 C28 124.2(2) . . . . ?
C13 C12 C23 C28 -109.5(2) . . . . ?
C28 C23 C24 C25 2.5(3) . . . . ?
C12 C23 C24 C25 -176.6(2) . . . . ?
C23 C24 C25 C26 -0.7(3) . . . . ?
C24 C25 C26 C27 -1.6(4) . . . . ?
C25 C26 C27 C28 1.9(4) . . . . ?
C26 C27 C28 C23 0.0(3) . . . . ?
C26 C27 C28 N1 -180.0(2) . . . . ?
C24 C23 C28 C27 -2.2(3) . . . . ?
C12 C23 C28 C27 177.1(2) . . . . ?
C24 C23 C28 N1 177.77(19) . . . . ?
C12 C23 C28 N1 -2.9(2) . . . . ?
C29 N1 C28 C27 179.4(2) . . . . ?
C30 N1 C28 C27 1.2(4) . . . . ?
C29 N1 C28 C23 -0.6(2) . . . . ?
C30 N1 C28 C23 -178.84(19) . . . . ?
C28 N1 C29 O6 -176.0(2) . . . . ?
C30 N1 C29 O6 2.4(3) . . . . ?
C28 N1 C29 C12 3.8(2) . . . . ?
C30 N1 C29 C12 -177.91(18) . . . . ?
C23 C12 C29 O6 174.6(2) . . . . ?
C11 C12 C29 O6 52.7(3) . . . . ?
C13 C12 C29 O6 -69.3(3) . . . . ?
C23 C12 C29 N1 -5.2(2) . . . . ?
C11 C12 C29 N1 -127.04(18) . . . . ?
C13 C12 C29 N1 110.95(18) . . . . ?
C29 N1 C30 C31 -94.1(2) . . . . ?
C28 N1 C30 C31 84.0(3) . . . . ?
N1 C30 C31 C36 67.2(3) . . . . ?
N1 C30 C31 C32 -112.4(2) . . . . ?
C36 C31 C32 C33 -0.2(3) . . . . ?
C30 C31 C32 C33 179.3(2) . . . . ?
C31 C32 C33 C34 0.6(3) . . . . ?
C32 C33 C34 C35 -0.4(4) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C34 C35 C36 C31 0.5(4) . . . . ?
C32 C31 C36 C35 -0.3(3) . . . . ?
C30 C31 C36 C35 -179.8(2) . . . . ?
C43 C13 C37 C42 -178.0(2) . . . . ?
C14 C13 C37 C42 -56.6(3) . . . . ?
C12 C13 C37 C42 70.1(3) . . . . ?
C43 C13 C37 C38 5.2(2) . . . . ?
C14 C13 C37 C38 126.69(19) . . . . ?
C12 C13 C37 C38 -106.62(19) . . . . ?
C42 C37 C38 C39 -3.5(3) . . . . ?
C13 C37 C38 C39 173.69(19) . . . . ?
C42 C37 C38 N2 178.10(19) . . . . ?
C13 C37 C38 N2 -4.7(2) . . . . ?
C43 N2 C38 C39 -176.3(2) . . . . ?
C44 N2 C38 C39 -2.9(3) . . . . ?
C43 N2 C38 C37 2.0(2) . . . . ?
C44 N2 C38 C37 175.44(19) . . . . ?
C37 C38 C39 C40 1.6(3) . . . . ?
N2 C38 C39 C40 179.7(2) . . . . ?
C38 C39 C40 C41 1.1(4) . . . . ?
C39 C40 C41 C42 -1.8(4) . . . . ?
C38 C37 C42 C41 2.7(3) . . . . ?
C13 C37 C42 C41 -173.8(2) . . . . ?
C40 C41 C42 C37 -0.1(4) . . . . ?
C38 N2 C43 O7 -179.54(19) . . . . ?
C44 N2 C43 O7 6.8(3) . . . . ?
C38 N2 C43 C13 1.5(2) . . . . ?
C44 N2 C43 C13 -172.17(18) . . . . ?
C37 C13 C43 O7 177.0(2) . . . . ?
C14 C13 C43 O7 54.4(3) . . . . ?
C12 C13 C43 O7 -69.1(3) . . . . ?
C37 C13 C43 N2 -4.0(2) . . . . ?
C14 C13 C43 N2 -126.67(18) . . . . ?
C12 C13 C43 N2 109.82(18) . . . . ?
C43 N2 C44 C45 -97.5(2) . . . . ?
C38 N2 C44 C45 89.8(3) . . . . ?
N2 C44 C45 C46 62.7(3) . . . . ?
N2 C44 C45 C50 -121.3(2) . . . . ?
C50 C45 C46 C47 0.8(4) . . . . ?
C44 C45 C46 C47 176.9(2) . . . . ?
C45 C46 C47 C48 -0.9(4) . . . . ?
C46 C47 C48 C49 1.0(4) . . . . ?
C47 C48 C49 C50 -0.9(4) . . . . ?
C46 C45 C50 C49 -0.7(3) . . . . ?
C44 C45 C50 C49 -176.8(2) . . . . ?
C48 C49 C50 C45 0.8(3) . . . . ?
O8 S3 C51 C54 55.59(18) . . . . ?
N3 S3 C51 C54 -58.76(18) . . . . ?
O8 S3 C51 C52 178.56(15) . . . . ?
N3 S3 C51 C52 64.21(17) . . . . ?
O8 S3 C51 C53 -63.92(18) . . . . ?
N3 S3 C51 C53 -178.27(16) . . . . ?
C15 N3 C55 C56 71.5(2) . . . . ?
S3 N3 C55 C56 -156.59(15) . . . . ?
N3 C55 C56 C57 -143.0(2) . . . . ?
N3 C55 C56 C61 37.7(3) . . . . ?
C61 C56 C57 C58 -0.9(4) . . . . ?
C55 C56 C57 C58 179.8(2) . . . . ?
C56 C57 C58 C59 0.5(4) . . . . ?
C57 C58 C59 C60 0.4(4) . . . . ?
C58 C59 C60 C61 -0.9(4) . . . . ?
C59 C60 C61 C56 0.5(4) . . . . ?
C57 C56 C61 C60 0.4(3) . . . . ?
C55 C56 C61 C60 179.7(2) . . . . ?
C18 C17 C62 C63 -2.1(3) . . . . ?
S2 C17 C62 C63 175.94(19) . . . . ?
F2 C20 C63 C62 179.4(2) . . . . ?
C19 C20 C63 C62 0.7(4) . . . . ?
C17 C62 C63 C20 0.6(4) . . . . ?
O11 S4 C64 C66 -178.69(18) . . . . ?
N4 S4 C64 C66 66.47(19) . . . . ?
O11 S4 C64 C65 58.2(2) . . . . ?
N4 S4 C64 C65 -56.61(19) . . . . ?
O11 S4 C64 C67 -61.90(18) . . . . ?
N4 S4 C64 C67 -176.74(16) . . . . ?
C10 N4 C68 C69 84.3(2) . . . . ?
S4 N4 C68 C69 -146.93(17) . . . . ?
N4 C68 C69 C74 27.3(3) . . . . ?
N4 C68 C69 C70 -156.9(2) . . . . ?
C74 C69 C70 C71 2.4(4) . . . . ?
C68 C69 C70 C71 -173.5(2) . . . . ?
C69 C70 C71 C72 -0.3(4) . . . . ?
C70 C71 C72 C73 -2.0(4) . . . . ?
C71 C72 C73 C74 2.2(4) . . . . ?
C72 C73 C74 C69 0.0(4) . . . . ?
C70 C69 C74 C73 -2.3(3) . . . . ?
C68 C69 C74 C73 173.5(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.055
