# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_sa1778
_database_code_depnum_ccdc_archive 'CCDC 858868'
_audit_update_record             
;
2011-12-15 deposited with the CCDC.
2015-08-12 downloaded from the CCDC.
;
#TrackingRef 'wen-sa1778.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H26 Cl3 N3 O2 S, C2 H6 O'
_chemical_formula_sum            'C35 H32 Cl3 N3 O3 S'
_chemical_formula_weight         681.05

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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   13.150(4)
_cell_length_b                   13.400(5)
_cell_length_c                   19.555(7)
_cell_angle_alpha                105.163(6)
_cell_angle_beta                 91.364(5)
_cell_angle_gamma                94.812(7)
_cell_volume                     3310(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    11502
_cell_measurement_theta_min      1.56
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1416
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8753
_exptl_absorpt_correction_T_max  0.9452
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'


_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36022
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.08
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11638
_reflns_number_gt                10316
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELX97 (Sheldrick, 2008)'


_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)+(0.0583P)²+6.7324P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11638
_refine_ls_number_parameters     816
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0964
_refine_ls_wR_factor_ref         0.2124
_refine_ls_wR_factor_gt          0.2052
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_restrained_S_all      1.215
_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
Cl1 Cl 0.34584(12) 0.75873(12) 0.33148(7) 0.0551(4) Uani 1 1 d . . .
Cl2 Cl 0.19770(14) 0.71508(12) 0.62326(9) 0.0713(5) Uani 1 1 d . . .
Cl3 Cl 0.44599(12) 0.92742(13) 0.72110(7) 0.0613(4) Uani 1 1 d . . .
Cl4 Cl 1.16029(12) 0.72077(10) 0.17228(7) 0.0511(4) Uani 1 1 d . . .
Cl5 Cl 1.32049(15) 0.79395(12) -0.10969(10) 0.0796(6) Uani 1 1 d . . .
Cl6 Cl 1.05390(11) 0.60595(13) -0.22414(7) 0.0593(4) Uani 1 1 d . . .
S1 S 0.74296(9) 0.90030(8) 0.42509(6) 0.0324(3) Uani 1 1 d . . .
S2 S 0.76356(9) 0.59432(8) 0.07707(6) 0.0319(3) Uani 1 1 d . . .
O1 O 0.6957(2) 0.6957(2) 0.30313(15) 0.0308(7) Uani 1 1 d . . .
H1 H 0.7106 0.7602 0.3176 0.046 Uiso 1 1 d R . .
O2 O 0.3518(2) 0.4928(2) 0.36897(18) 0.0395(8) Uani 1 1 d . . .
O3 O 0.8195(2) 0.7910(2) 0.20355(15) 0.0302(7) Uani 1 1 d . . .
H3 H 0.8024 0.7275 0.1857 0.045 Uiso 1 1 calc R . .
O4 O 1.1638(2) 0.9995(2) 0.14529(16) 0.0320(7) Uani 1 1 d . . .
O5 O 0.7868(3) 0.6363(3) 0.58567(18) 0.0483(9) Uani 1 1 d . . .
H5A H 0.7414 0.5936 0.5938 0.072 Uiso 1 1 calc R . .
O6 O 0.2541(2) 0.1275(3) 0.07138(19) 0.0391(8) Uani 1 1 d . . .
H6 H 0.2182 0.1019 0.0987 0.059 Uiso 1 1 calc R . .
N1 N 0.6595(3) 0.5421(3) 0.33315(19) 0.0306(9) Uani 1 1 d . . .
N2 N 0.5165(3) 0.4400(3) 0.3030(2) 0.0364(9) Uani 1 1 d . . .
H2 H 0.4523 0.4161 0.3040 0.044 Uiso 1 1 calc R . .
N3 N 0.7813(3) 0.8069(3) 0.52571(18) 0.0295(8) Uani 1 1 d . . .
H3A H 0.7773 0.7493 0.5396 0.035 Uiso 1 1 calc R . .
N4 N 0.8541(3) 0.9482(3) 0.17793(18) 0.0280(8) Uani 1 1 d . . .
N5 N 0.9960(3) 1.0516(3) 0.2092(2) 0.0326(9) Uani 1 1 d . . .
H5 H 1.0597 1.0771 0.2079 0.039 Uiso 1 1 calc R . .
N6 N 0.7352(3) 0.6944(3) -0.02129(18) 0.0274(8) Uani 1 1 d . . .
H6A H 0.7459 0.7527 -0.0340 0.033 Uiso 1 1 calc R . .
C1 C 0.7180(3) 0.6432(3) 0.3549(2) 0.0273(9) Uani 1 1 d . . .
C2 C 0.6790(3) 0.6977(3) 0.4289(2) 0.0232(9) Uani 1 1 d . . .
H2A H 0.6897 0.6516 0.4608 0.028 Uiso 1 1 calc R . .
C3 C 0.5637(3) 0.7106(3) 0.4257(2) 0.0257(9) Uani 1 1 d . . .
H3B H 0.5520 0.7577 0.3948 0.031 Uiso 1 1 calc R . .
C4 C 0.5047(3) 0.6052(3) 0.3917(2) 0.0282(10) Uani 1 1 d . . .
C5 C 0.5581(3) 0.5308(3) 0.3443(2) 0.0290(10) Uani 1 1 d . . .
C6 C 0.5901(4) 0.3851(4) 0.2558(3) 0.0415(12) Uani 1 1 d . . .
H6B H 0.5633 0.3643 0.2058 0.050 Uiso 1 1 calc R . .
H6C H 0.6081 0.3226 0.2697 0.050 Uiso 1 1 calc R . .
C7 C 0.6814(4) 0.4667(4) 0.2667(3) 0.0400(12) Uani 1 1 d . . .
H7B H 0.7462 0.4361 0.2717 0.048 Uiso 1 1 calc R . .
H7A H 0.6853 0.4995 0.2268 0.048 Uiso 1 1 calc R . .
C8 C 0.8312(3) 0.6290(3) 0.3619(2) 0.0285(10) Uani 1 1 d . . .
C9 C 0.9046(4) 0.6810(4) 0.3315(3) 0.0363(11) Uani 1 1 d . . .
H9 H 0.8846 0.7248 0.3034 0.044 Uiso 1 1 calc R . .
C10 C 1.0074(4) 0.6697(4) 0.3416(3) 0.0453(13) Uani 1 1 d . . .
H10 H 1.0571 0.7064 0.3207 0.054 Uiso 1 1 calc R . .
C11 C 1.0386(4) 0.6057(4) 0.3818(3) 0.0429(12) Uani 1 1 d . . .
H11 H 1.1090 0.5982 0.3886 0.051 Uiso 1 1 calc R . .
C12 C 0.9649(4) 0.5529(4) 0.4119(3) 0.0453(13) Uani 1 1 d . . .
H12 H 0.9846 0.5085 0.4395 0.054 Uiso 1 1 calc R . .
C13 C 0.8635(4) 0.5647(4) 0.4019(3) 0.0391(12) Uani 1 1 d . . .
H13 H 0.8139 0.5279 0.4229 0.047 Uiso 1 1 calc R . .
C14 C 0.3991(3) 0.5815(3) 0.3966(2) 0.0303(10) Uani 1 1 d . . .
C15 C 0.3336(3) 0.6623(3) 0.4370(3) 0.0328(10) Uani 1 1 d . . .
C16 C 0.3036(3) 0.7438(4) 0.4123(3) 0.0365(11) Uani 1 1 d . . .
C17 C 0.2418(4) 0.8149(4) 0.4509(3) 0.0408(12) Uani 1 1 d . . .
H17 H 0.2223 0.8697 0.4324 0.049 Uiso 1 1 calc R . .
C18 C 0.2089(4) 0.8071(4) 0.5149(3) 0.0454(13) Uani 1 1 d . . .
H18 H 0.1674 0.8565 0.5416 0.055 Uiso 1 1 calc R . .
C19 C 0.2373(4) 0.7254(4) 0.5402(3) 0.0454(13) Uani 1 1 d . . .
C20 C 0.2956(4) 0.6520(4) 0.5032(3) 0.0385(11) Uani 1 1 d . . .
H20 H 0.3109 0.5951 0.5210 0.046 Uiso 1 1 calc R . .
C21 C 0.5312(3) 0.7628(3) 0.5004(2) 0.0244(9) Uani 1 1 d . . .
C22 C 0.4966(3) 0.8618(3) 0.5150(2) 0.0288(10) Uani 1 1 d . . .
H22 H 0.4916 0.8952 0.4779 0.035 Uiso 1 1 calc R . .
C23 C 0.4697(4) 0.9121(3) 0.5822(2) 0.0351(11) Uani 1 1 d . . .
H23 H 0.4444 0.9784 0.5913 0.042 Uiso 1 1 calc R . .
C24 C 0.4801(4) 0.8640(4) 0.6359(2) 0.0374(11) Uani 1 1 d . . .
C25 C 0.5168(4) 0.7684(4) 0.6237(3) 0.0385(11) Uani 1 1 d . . .
H25 H 0.5250 0.7372 0.6616 0.046 Uiso 1 1 calc R . .
C26 C 0.5416(3) 0.7176(4) 0.5558(3) 0.0344(11) Uani 1 1 d . . .
H26 H 0.5661 0.6509 0.5473 0.041 Uiso 1 1 calc R . .
C27 C 0.7390(3) 0.8022(3) 0.4629(2) 0.0252(9) Uani 1 1 d . . .
C28 C 0.8332(4) 0.8979(3) 0.5732(2) 0.0300(10) Uani 1 1 d . . .
C29 C 0.7848(4) 0.9467(4) 0.6334(2) 0.0381(11) Uani 1 1 d . . .
H29 H 0.7171 0.9221 0.6409 0.046 Uiso 1 1 calc R . .
C30 C 0.8351(5) 1.0313(4) 0.6830(3) 0.0494(14) Uani 1 1 d . . .
H30 H 0.8024 1.0639 0.7247 0.059 Uiso 1 1 calc R . .
C31 C 0.9319(5) 1.0676(4) 0.6715(3) 0.0500(14) Uani 1 1 d . . .
H31 H 0.9664 1.1254 0.7053 0.060 Uiso 1 1 calc R . .
C32 C 0.9794(4) 1.0208(4) 0.6111(3) 0.0535(15) Uani 1 1 d . . .
H32 H 1.0461 1.0472 0.6032 0.064 Uiso 1 1 calc R . .
C33 C 0.9304(4) 0.9347(4) 0.5611(3) 0.0422(12) Uani 1 1 d . . .
H33 H 0.9634 0.9022 0.5195 0.051 Uiso 1 1 calc R . .
C34 C 0.7976(3) 0.8469(3) 0.1539(2) 0.0230(9) Uani 1 1 d . . .
C35 C 0.8366(3) 0.7975(3) 0.0793(2) 0.0235(9) Uani 1 1 d . . .
H35 H 0.8263 0.8470 0.0499 0.028 Uiso 1 1 calc R . .
C36 C 0.9518(3) 0.7844(3) 0.0814(2) 0.0216(8) Uani 1 1 d . . .
H36 H 0.9638 0.7327 0.1088 0.026 Uiso 1 1 calc R . .
C37 C 1.0098(3) 0.8879(3) 0.1199(2) 0.0230(9) Uani 1 1 d . . .
C38 C 0.9562(3) 0.9607(3) 0.1672(2) 0.0237(9) Uani 1 1 d . . .
C39 C 0.9221(4) 1.1045(4) 0.2576(3) 0.0364(11) Uani 1 1 d . . .
H39B H 0.9047 1.1687 0.2458 0.044 Uiso 1 1 calc R . .
H39A H 0.9487 1.1220 0.3075 0.044 Uiso 1 1 calc R . .
C40 C 0.8302(4) 1.0236(4) 0.2447(2) 0.0365(11) Uani 1 1 d . . .
H40A H 0.8240 0.9902 0.2841 0.044 Uiso 1 1 calc R . .
H40B H 0.7661 1.0550 0.2387 0.044 Uiso 1 1 calc R . .
C41 C 0.6836(3) 0.8605(3) 0.1467(2) 0.0282(10) Uani 1 1 d . . .
C42 C 0.6532(3) 0.9279(3) 0.1089(2) 0.0309(10) Uani 1 1 d . . .
H42 H 0.7031 0.9680 0.0905 0.037 Uiso 1 1 calc R . .
C43 C 0.5507(4) 0.9373(4) 0.0977(3) 0.0363(11) Uani 1 1 d . . .
H43 H 0.5306 0.9839 0.0719 0.044 Uiso 1 1 calc R . .
C44 C 0.4770(4) 0.8789(4) 0.1241(3) 0.0399(12) Uani 1 1 d . . .
H44 H 0.4066 0.8847 0.1157 0.048 Uiso 1 1 calc R . .
C45 C 0.5065(4) 0.8125(4) 0.1625(3) 0.0413(12) Uani 1 1 d . . .
H45 H 0.4562 0.7731 0.1811 0.050 Uiso 1 1 calc R . .
C46 C 0.6097(3) 0.8031(3) 0.1740(2) 0.0312(10) Uani 1 1 d . . .
H46 H 0.6297 0.7575 0.2006 0.037 Uiso 1 1 calc R . .
C47 C 1.1157(3) 0.9115(3) 0.1160(2) 0.0268(9) Uani 1 1 d . . .
C48 C 1.1802(3) 0.8308(3) 0.0739(2) 0.0328(10) Uani 1 1 d . . .
C49 C 1.2058(4) 0.7450(4) 0.0941(3) 0.0376(11) Uani 1 1 d . . .
C50 C 1.2658(4) 0.6737(4) 0.0532(3) 0.0417(12) Uani 1 1 d . . .
H50 H 1.2821 0.6150 0.0686 0.050 Uiso 1 1 calc R . .
C51 C 1.3014(4) 0.6878(4) -0.0091(3) 0.0483(14) Uani 1 1 d . . .
H51 H 1.3420 0.6391 -0.0376 0.058 Uiso 1 1 calc R . .
C52 C 1.2769(4) 0.7755(4) -0.0298(3) 0.0453(13) Uani 1 1 d . . .
C53 C 1.2217(4) 0.8477(3) 0.0106(3) 0.0360(11) Uani 1 1 d . . .
H53 H 1.2106 0.9091 -0.0031 0.043 Uiso 1 1 calc R . .
C54 C 0.9817(3) 0.7406(3) 0.0057(2) 0.0238(9) Uani 1 1 d . . .
C55 C 1.0073(3) 0.6393(3) -0.0185(2) 0.0303(10) Uani 1 1 d . . .
H55 H 1.0089 0.5973 0.0138 0.036 Uiso 1 1 calc R . .
C56 C 1.0305(4) 0.5978(4) -0.0881(3) 0.0379(11) Uani 1 1 d . . .
H56 H 1.0489 0.5287 -0.1033 0.045 Uiso 1 1 calc R . .
C57 C 1.0266(3) 0.6579(4) -0.1353(2) 0.0359(11) Uani 1 1 d . . .
C58 C 1.0019(3) 0.7595(4) -0.1135(2) 0.0352(11) Uani 1 1 d . . .
H58 H 1.0004 0.8010 -0.1462 0.042 Uiso 1 1 calc R . .
C59 C 0.9795(3) 0.7996(3) -0.0433(2) 0.0285(10) Uani 1 1 d . . .
H59 H 0.9621 0.8692 -0.0281 0.034 Uiso 1 1 calc R . .
C60 C 0.7745(3) 0.6948(3) 0.0416(2) 0.0259(9) Uani 1 1 d . . .
C61 C 0.6776(3) 0.6107(3) -0.0709(2) 0.0299(10) Uani 1 1 d . . .
C62 C 0.7189(4) 0.5687(4) -0.1359(3) 0.0428(12) Uani 1 1 d . . .
H62 H 0.7858 0.5926 -0.1453 0.051 Uiso 1 1 calc R . .
C63 C 0.6617(5) 0.4917(4) -0.1870(3) 0.0492(14) Uani 1 1 d . . .
H63 H 0.6892 0.4633 -0.2317 0.059 Uiso 1 1 calc R . .
C64 C 0.5647(5) 0.4562(4) -0.1731(3) 0.0536(16) Uani 1 1 d . . .
H64 H 0.5256 0.4035 -0.2082 0.064 Uiso 1 1 calc R . .
C65 C 0.5243(4) 0.4973(4) -0.1079(3) 0.0469(13) Uani 1 1 d . . .
H65 H 0.4578 0.4724 -0.0985 0.056 Uiso 1 1 calc R . .
C66 C 0.5808(4) 0.5748(4) -0.0561(3) 0.0376(11) Uani 1 1 d . . .
H66 H 0.5534 0.6028 -0.0114 0.045 Uiso 1 1 calc R . .
C67 C 0.8166(6) 0.7191(5) 0.7130(3) 0.072(2) Uani 1 1 d . . .
H67B H 0.7898 0.7832 0.7083 0.108 Uiso 1 1 calc R . .
H67C H 0.8688 0.7356 0.7519 0.108 Uiso 1 1 calc R . .
H67A H 0.7608 0.6725 0.7230 0.108 Uiso 1 1 calc R . .
C68 C 0.8632(4) 0.6668(4) 0.6450(3) 0.0543(15) Uani 1 1 d . . .
H68B H 0.9183 0.7147 0.6343 0.065 Uiso 1 1 calc R . .
H68A H 0.8940 0.6044 0.6507 0.065 Uiso 1 1 calc R . .
C69 C 0.3878(5) 0.1710(5) 0.1618(3) 0.0657(17) Uani 1 1 d . . .
H69C H 0.4611 0.1673 0.1697 0.099 Uiso 1 1 calc R . .
H69A H 0.3493 0.1351 0.1921 0.099 Uiso 1 1 calc R . .
H69B H 0.3732 0.2439 0.1735 0.099 Uiso 1 1 calc R . .
C70 C 0.3574(4) 0.1210(4) 0.0868(3) 0.0433(12) Uani 1 1 d . . .
H70B H 0.3996 0.1547 0.0563 0.052 Uiso 1 1 calc R . .
H70A H 0.3710 0.0470 0.0755 0.052 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
Cl1 C16 1.743(5) . ?
Cl2 C19 1.753(5) . ?
Cl3 C24 1.749(5) . ?
Cl4 C49 1.753(5) . ?
Cl5 C52 1.746(6) . ?
Cl6 C57 1.752(5) . ?
S1 C27 1.666(4) . ?
S2 C60 1.666(4) . ?
O1 C1 1.415(5) . ?
O1 H1 0.8400 . ?
O2 C14 1.271(5) . ?
O3 C34 1.410(5) . ?
O3 H3 0.8400 . ?
O4 C47 1.274(5) . ?
O5 C68 1.466(7) . ?
O5 H5A 0.8400 . ?
O6 C70 1.399(6) . ?
O6 H6 0.8400 . ?
N1 C5 1.358(6) . ?
N1 C1 1.454(5) . ?
N1 C7 1.474(5) . ?
N2 C5 1.337(5) . ?
N2 C6 1.461(6) . ?
N2 H2 0.8800 . ?
N3 C27 1.320(5) . ?
N3 C28 1.433(5) . ?
N3 H3A 0.8800 . ?
N4 C38 1.367(5) . ?
N4 C34 1.447(5) . ?
N4 C40 1.485(5) . ?
N5 C38 1.336(5) . ?
N5 C39 1.467(5) . ?
N5 H5 0.8800 . ?
N6 C60 1.321(5) . ?
N6 C61 1.424(5) . ?
N6 H6A 0.8800 . ?
C1 C8 1.525(6) . ?
C1 C2 1.561(5) . ?
C2 C27 1.526(6) . ?
C2 C3 1.542(6) . ?
C2 H2A 1.0000 . ?
C3 C4 1.529(6) . ?
C3 C21 1.533(6) . ?
C3 H3B 1.0000 . ?
C4 C14 1.409(6) . ?
C4 C5 1.418(6) . ?
C6 C7 1.526(6) . ?
C6 H6B 0.9900 . ?
C6 H6C 0.9900 . ?
C7 H7B 0.9900 . ?
C7 H7A 0.9900 . ?
C8 C9 1.378(6) . ?
C8 C13 1.390(6) . ?
C9 C10 1.389(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.371(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.510(6) . ?
C15 C16 1.385(7) . ?
C15 C20 1.434(7) . ?
C16 C17 1.385(7) . ?
C17 C18 1.362(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.364(6) . ?
C20 H20 0.9500 . ?
C21 C26 1.383(6) . ?
C21 C22 1.399(6) . ?
C22 C23 1.380(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.371(7) . ?
C25 C26 1.385(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C28 C33 1.379(7) . ?
C28 C29 1.386(6) . ?
C29 C30 1.390(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.370(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.375(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.399(7) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C41 1.533(6) . ?
C34 C35 1.555(6) . ?
C35 C60 1.535(6) . ?
C35 C36 1.540(6) . ?
C35 H35 1.0000 . ?
C36 C54 1.517(5) . ?
C36 C37 1.523(5) . ?
C36 H36 1.0000 . ?
C37 C38 1.407(6) . ?
C37 C47 1.410(6) . ?
C39 C40 1.524(6) . ?
C39 H39B 0.9900 . ?
C39 H39A 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.384(6) . ?
C41 C46 1.391(6) . ?
C42 C43 1.382(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.378(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(7) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.513(6) . ?
C48 C49 1.374(6) . ?
C48 C53 1.428(7) . ?
C49 C50 1.390(7) . ?
C50 C51 1.368(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.398(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.354(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.389(6) . ?
C54 C59 1.394(6) . ?
C55 C56 1.381(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.378(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.384(7) . ?
C58 C59 1.387(6) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C61 C66 1.386(7) . ?
C61 C62 1.392(7) . ?
C62 C63 1.387(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.382(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.387(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.393(7) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.502(9) . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C67 H67A 0.9800 . ?
C68 H68B 0.9900 . ?
C68 H68A 0.9900 . ?
C69 C70 1.474(8) . ?
C69 H69C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C70 H70B 0.9900 . ?
C70 H70A 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 H1 112.6 . . ?
C34 O3 H3 109.5 . . ?
C68 O5 H5A 109.5 . . ?
C70 O6 H6 109.5 . . ?
C5 N1 C1 121.3(4) . . ?
C5 N1 C7 109.3(4) . . ?
C1 N1 C7 120.1(3) . . ?
C5 N2 C6 112.1(4) . . ?
C5 N2 H2 124.0 . . ?
C6 N2 H2 123.9 . . ?
C27 N3 C28 125.5(4) . . ?
C27 N3 H3A 117.3 . . ?
C28 N3 H3A 117.3 . . ?
C38 N4 C34 120.5(3) . . ?
C38 N4 C40 109.6(3) . . ?
C34 N4 C40 121.3(3) . . ?
C38 N5 C39 112.6(4) . . ?
C38 N5 H5 123.7 . . ?
C39 N5 H5 123.7 . . ?
C60 N6 C61 127.4(4) . . ?
C60 N6 H6A 116.3 . . ?
C61 N6 H6A 116.3 . . ?
O1 C1 N1 106.6(3) . . ?
O1 C1 C8 112.9(3) . . ?
N1 C1 C8 109.6(3) . . ?
O1 C1 C2 112.0(3) . . ?
N1 C1 C2 105.5(3) . . ?
C8 C1 C2 109.8(3) . . ?
C27 C2 C3 110.2(3) . . ?
C27 C2 C1 112.6(3) . . ?
C3 C2 C1 112.2(3) . . ?
C27 C2 H2A 107.2 . . ?
C3 C2 H2A 107.2 . . ?
C1 C2 H2A 107.2 . . ?
C4 C3 C21 114.0(3) . . ?
C4 C3 C2 109.5(3) . . ?
C21 C3 C2 109.0(3) . . ?
C4 C3 H3B 108.1 . . ?
C21 C3 H3B 108.1 . . ?
C2 C3 H3B 108.1 . . ?
C14 C4 C5 117.7(4) . . ?
C14 C4 C3 125.0(4) . . ?
C5 C4 C3 116.7(4) . . ?
N2 C5 N1 109.6(4) . . ?
N2 C5 C4 125.5(4) . . ?
N1 C5 C4 124.9(4) . . ?
N2 C6 C7 102.2(4) . . ?
N2 C6 H6B 111.3 . . ?
C7 C6 H6B 111.3 . . ?
N2 C6 H6C 111.3 . . ?
C7 C6 H6C 111.3 . . ?
H6B C6 H6C 109.2 . . ?
N1 C7 C6 102.8(4) . . ?
N1 C7 H7B 111.2 . . ?
C6 C7 H7B 111.2 . . ?
N1 C7 H7A 111.2 . . ?
C6 C7 H7A 111.2 . . ?
H7B C7 H7A 109.1 . . ?
C9 C8 C13 118.0(4) . . ?
C9 C8 C1 122.0(4) . . ?
C13 C8 C1 119.9(4) . . ?
C8 C9 C10 120.4(5) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 121.0(5) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C12 C11 C10 118.5(5) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C13 C12 C11 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C8 121.8(5) . . ?
C12 C13 H13 119.1 . . ?
C8 C13 H13 119.1 . . ?
O2 C14 C4 124.0(4) . . ?
O2 C14 C15 114.9(4) . . ?
C4 C14 C15 121.1(4) . . ?
C16 C15 C20 117.5(4) . . ?
C16 C15 C14 123.8(4) . . ?
C20 C15 C14 118.6(4) . . ?
C17 C16 C15 121.6(5) . . ?
C17 C16 Cl1 119.0(4) . . ?
C15 C16 Cl1 119.4(4) . . ?
C18 C17 C16 120.8(5) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 118.5(5) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C20 C19 C18 122.7(5) . . ?
C20 C19 Cl2 117.9(4) . . ?
C18 C19 Cl2 119.3(4) . . ?
C19 C20 C15 118.8(5) . . ?
C19 C20 H20 120.6 . . ?
C15 C20 H20 120.6 . . ?
C26 C21 C22 118.2(4) . . ?
C26 C21 C3 121.6(4) . . ?
C22 C21 C3 120.1(4) . . ?
C23 C22 C21 121.4(4) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C24 C23 C22 118.6(4) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C25 C24 C23 121.4(4) . . ?
C25 C24 Cl3 119.8(4) . . ?
C23 C24 Cl3 118.8(4) . . ?
C24 C25 C26 119.6(4) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C21 C26 C25 120.8(4) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
N3 C27 C2 112.8(4) . . ?
N3 C27 S1 124.9(3) . . ?
C2 C27 S1 122.2(3) . . ?
C33 C28 C29 120.4(4) . . ?
C33 C28 N3 121.2(4) . . ?
C29 C28 N3 118.4(4) . . ?
C28 C29 C30 120.1(5) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 119.8(5) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 120.3(5) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C33 120.7(5) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C28 C33 C32 118.8(5) . . ?
C28 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
O3 C34 N4 107.2(3) . . ?
O3 C34 C41 112.9(3) . . ?
N4 C34 C41 109.1(3) . . ?
O3 C34 C35 112.6(3) . . ?
N4 C34 C35 105.5(3) . . ?
C41 C34 C35 109.1(3) . . ?
C60 C35 C36 111.2(3) . . ?
C60 C35 C34 112.4(3) . . ?
C36 C35 C34 112.6(3) . . ?
C60 C35 H35 106.7 . . ?
C36 C35 H35 106.7 . . ?
C34 C35 H35 106.7 . . ?
C54 C36 C37 114.7(3) . . ?
C54 C36 C35 107.7(3) . . ?
C37 C36 C35 109.2(3) . . ?
C54 C36 H36 108.4 . . ?
C37 C36 H36 108.4 . . ?
C35 C36 H36 108.4 . . ?
C38 C37 C47 117.9(4) . . ?
C38 C37 C36 117.8(4) . . ?
C47 C37 C36 124.1(3) . . ?
N5 C38 N4 109.1(3) . . ?
N5 C38 C37 126.0(4) . . ?
N4 C38 C37 124.8(4) . . ?
N5 C39 C40 102.6(3) . . ?
N5 C39 H39B 111.2 . . ?
C40 C39 H39B 111.2 . . ?
N5 C39 H39A 111.2 . . ?
C40 C39 H39A 111.2 . . ?
H39B C39 H39A 109.2 . . ?
N4 C40 C39 102.7(3) . . ?
N4 C40 H40A 111.2 . . ?
C39 C40 H40A 111.2 . . ?
N4 C40 H40B 111.2 . . ?
C39 C40 H40B 111.2 . . ?
H40A C40 H40B 109.1 . . ?
C42 C41 C46 119.2(4) . . ?
C42 C41 C34 119.0(4) . . ?
C46 C41 C34 121.7(4) . . ?
C43 C42 C41 120.5(4) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 120.2(4) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C45 C44 C43 119.7(4) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 120.2(5) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 120.2(4) . . ?
C41 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
O4 C47 C37 124.4(4) . . ?
O4 C47 C48 115.1(4) . . ?
C37 C47 C48 120.5(4) . . ?
C49 C48 C53 117.7(4) . . ?
C49 C48 C47 124.5(4) . . ?
C53 C48 C47 117.8(4) . . ?
C48 C49 C50 121.9(5) . . ?
C48 C49 Cl4 120.3(4) . . ?
C50 C49 Cl4 117.8(4) . . ?
C51 C50 C49 120.1(5) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C52 118.5(5) . . ?
C50 C51 H51 120.7 . . ?
C52 C51 H51 120.7 . . ?
C53 C52 C51 122.2(5) . . ?
C53 C52 Cl5 118.7(4) . . ?
C51 C52 Cl5 119.1(4) . . ?
C52 C53 C48 119.4(5) . . ?
C52 C53 H53 120.3 . . ?
C48 C53 H53 120.3 . . ?
C55 C54 C59 117.4(4) . . ?
C55 C54 C36 121.8(4) . . ?
C59 C54 C36 120.7(4) . . ?
C56 C55 C54 121.9(4) . . ?
C56 C55 H55 119.0 . . ?
C54 C55 H55 119.0 . . ?
C57 C56 C55 119.2(4) . . ?
C57 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
C56 C57 C58 120.9(4) . . ?
C56 C57 Cl6 119.8(4) . . ?
C58 C57 Cl6 119.2(4) . . ?
C57 C58 C59 118.8(4) . . ?
C57 C58 H58 120.6 . . ?
C59 C58 H58 120.6 . . ?
C58 C59 C54 121.7(4) . . ?
C58 C59 H59 119.1 . . ?
C54 C59 H59 119.1 . . ?
N6 C60 C35 113.2(3) . . ?
N6 C60 S2 124.9(3) . . ?
C35 C60 S2 121.9(3) . . ?
C66 C61 C62 120.7(4) . . ?
C66 C61 N6 120.9(4) . . ?
C62 C61 N6 118.4(4) . . ?
C63 C62 C61 119.6(5) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C64 C63 C62 120.1(5) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C65 120.1(5) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C64 C65 C66 120.4(5) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C61 C66 C65 119.1(5) . . ?
C61 C66 H66 120.5 . . ?
C65 C66 H66 120.5 . . ?
C68 C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C68 C67 H67A 109.5 . . ?
H67B C67 H67A 109.5 . . ?
H67C C67 H67A 109.5 . . ?
O5 C68 C67 111.4(5) . . ?
O5 C68 H68B 109.3 . . ?
C67 C68 H68B 109.3 . . ?
O5 C68 H68A 109.3 . . ?
C67 C68 H68A 109.3 . . ?
H68B C68 H68A 108.0 . . ?
C70 C69 H69C 109.5 . . ?
C70 C69 H69A 109.5 . . ?
H69C C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
H69C C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
O6 C70 C69 112.3(5) . . ?
O6 C70 H70B 109.1 . . ?
C69 C70 H70B 109.1 . . ?
O6 C70 H70A 109.1 . . ?
C69 C70 H70A 109.1 . . ?
H70B C70 H70A 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 O1 -78.6(5) . . . . ?
C7 N1 C1 O1 64.4(5) . . . . ?
C5 N1 C1 C8 158.9(4) . . . . ?
C7 N1 C1 C8 -58.1(5) . . . . ?
C5 N1 C1 C2 40.7(5) . . . . ?
C7 N1 C1 C2 -176.3(4) . . . . ?
O1 C1 C2 C27 -69.3(4) . . . . ?
N1 C1 C2 C27 175.1(3) . . . . ?
C8 C1 C2 C27 57.0(4) . . . . ?
O1 C1 C2 C3 55.8(4) . . . . ?
N1 C1 C2 C3 -59.8(4) . . . . ?
C8 C1 C2 C3 -177.9(3) . . . . ?
C27 C2 C3 C4 -179.9(3) . . . . ?
C1 C2 C3 C4 53.8(4) . . . . ?
C27 C2 C3 C21 -54.6(4) . . . . ?
C1 C2 C3 C21 179.0(3) . . . . ?
C21 C3 C4 C14 40.2(6) . . . . ?
C2 C3 C4 C14 162.5(4) . . . . ?
C21 C3 C4 C5 -148.6(4) . . . . ?
C2 C3 C4 C5 -26.3(5) . . . . ?
C6 N2 C5 N1 -3.9(6) . . . . ?
C6 N2 C5 C4 175.0(4) . . . . ?
C1 N1 C5 N2 162.4(4) . . . . ?
C7 N1 C5 N2 15.9(5) . . . . ?
C1 N1 C5 C4 -16.5(7) . . . . ?
C7 N1 C5 C4 -163.0(4) . . . . ?
C14 C4 C5 N2 0.7(7) . . . . ?
C3 C4 C5 N2 -171.1(4) . . . . ?
C14 C4 C5 N1 179.5(4) . . . . ?
C3 C4 C5 N1 7.6(7) . . . . ?
C5 N2 C6 C7 -8.9(6) . . . . ?
C5 N1 C7 C6 -20.6(5) . . . . ?
C1 N1 C7 C6 -167.6(4) . . . . ?
N2 C6 C7 N1 16.9(5) . . . . ?
O1 C1 C8 C9 12.5(6) . . . . ?
N1 C1 C8 C9 131.2(4) . . . . ?
C2 C1 C8 C9 -113.3(4) . . . . ?
O1 C1 C8 C13 -169.7(4) . . . . ?
N1 C1 C8 C13 -51.0(5) . . . . ?
C2 C1 C8 C13 64.5(5) . . . . ?
C13 C8 C9 C10 -0.7(7) . . . . ?
C1 C8 C9 C10 177.1(4) . . . . ?
C8 C9 C10 C11 0.5(8) . . . . ?
C9 C10 C11 C12 0.0(8) . . . . ?
C10 C11 C12 C13 -0.2(8) . . . . ?
C11 C12 C13 C8 0.0(8) . . . . ?
C9 C8 C13 C12 0.5(7) . . . . ?
C1 C8 C13 C12 -177.4(4) . . . . ?
C5 C4 C14 O2 10.1(7) . . . . ?
C3 C4 C14 O2 -178.7(4) . . . . ?
C5 C4 C14 C15 -170.7(4) . . . . ?
C3 C4 C14 C15 0.5(7) . . . . ?
O2 C14 C15 C16 -106.2(5) . . . . ?
C4 C14 C15 C16 74.5(6) . . . . ?
O2 C14 C15 C20 70.6(6) . . . . ?
C4 C14 C15 C20 -108.6(5) . . . . ?
C20 C15 C16 C17 1.9(7) . . . . ?
C14 C15 C16 C17 178.8(4) . . . . ?
C20 C15 C16 Cl1 -179.0(3) . . . . ?
C14 C15 C16 Cl1 -2.1(6) . . . . ?
C15 C16 C17 C18 0.4(7) . . . . ?
Cl1 C16 C17 C18 -178.7(4) . . . . ?
C16 C17 C18 C19 -1.0(7) . . . . ?
C17 C18 C19 C20 -0.9(8) . . . . ?
C17 C18 C19 Cl2 178.8(4) . . . . ?
C18 C19 C20 C15 3.2(8) . . . . ?
Cl2 C19 C20 C15 -176.5(4) . . . . ?
C16 C15 C20 C19 -3.6(7) . . . . ?
C14 C15 C20 C19 179.3(4) . . . . ?
C4 C3 C21 C26 62.0(5) . . . . ?
C2 C3 C21 C26 -60.6(5) . . . . ?
C4 C3 C21 C22 -122.5(4) . . . . ?
C2 C3 C21 C22 114.9(4) . . . . ?
C26 C21 C22 C23 -2.5(7) . . . . ?
C3 C21 C22 C23 -178.1(4) . . . . ?
C21 C22 C23 C24 1.9(7) . . . . ?
C22 C23 C24 C25 0.2(7) . . . . ?
C22 C23 C24 Cl3 -180.0(4) . . . . ?
C23 C24 C25 C26 -1.5(8) . . . . ?
Cl3 C24 C25 C26 178.6(4) . . . . ?
C22 C21 C26 C25 1.1(7) . . . . ?
C3 C21 C26 C25 176.7(4) . . . . ?
C24 C25 C26 C21 0.9(7) . . . . ?
C28 N3 C27 C2 -173.3(4) . . . . ?
C28 N3 C27 S1 3.2(6) . . . . ?
C3 C2 C27 N3 111.5(4) . . . . ?
C1 C2 C27 N3 -122.3(4) . . . . ?
C3 C2 C27 S1 -65.0(4) . . . . ?
C1 C2 C27 S1 61.1(5) . . . . ?
C27 N3 C28 C33 -75.5(6) . . . . ?
C27 N3 C28 C29 106.6(5) . . . . ?
C33 C28 C29 C30 -1.8(7) . . . . ?
N3 C28 C29 C30 176.1(4) . . . . ?
C28 C29 C30 C31 1.2(8) . . . . ?
C29 C30 C31 C32 0.2(8) . . . . ?
C30 C31 C32 C33 -1.0(8) . . . . ?
C29 C28 C33 C32 1.0(7) . . . . ?
N3 C28 C33 C32 -176.8(4) . . . . ?
C31 C32 C33 C28 0.4(8) . . . . ?
C38 N4 C34 O3 78.5(4) . . . . ?
C40 N4 C34 O3 -66.0(5) . . . . ?
C38 N4 C34 C41 -158.8(4) . . . . ?
C40 N4 C34 C41 56.6(5) . . . . ?
C38 N4 C34 C35 -41.7(5) . . . . ?
C40 N4 C34 C35 173.7(4) . . . . ?
O3 C34 C35 C60 70.8(4) . . . . ?
N4 C34 C35 C60 -172.6(3) . . . . ?
C41 C34 C35 C60 -55.4(4) . . . . ?
O3 C34 C35 C36 -55.7(4) . . . . ?
N4 C34 C35 C36 60.9(4) . . . . ?
C41 C34 C35 C36 178.1(3) . . . . ?
C60 C35 C36 C54 55.5(4) . . . . ?
C34 C35 C36 C54 -177.4(3) . . . . ?
C60 C35 C36 C37 -179.4(3) . . . . ?
C34 C35 C36 C37 -52.3(4) . . . . ?
C54 C36 C37 C38 143.8(4) . . . . ?
C35 C36 C37 C38 22.9(5) . . . . ?
C54 C36 C37 C47 -42.2(5) . . . . ?
C35 C36 C37 C47 -163.1(4) . . . . ?
C39 N5 C38 N4 5.4(5) . . . . ?
C39 N5 C38 C37 -173.9(4) . . . . ?
C34 N4 C38 N5 -163.8(4) . . . . ?
C40 N4 C38 N5 -15.5(5) . . . . ?
C34 N4 C38 C37 15.4(6) . . . . ?
C40 N4 C38 C37 163.7(4) . . . . ?
C47 C37 C38 N5 0.4(6) . . . . ?
C36 C37 C38 N5 174.8(4) . . . . ?
C47 C37 C38 N4 -178.7(4) . . . . ?
C36 C37 C38 N4 -4.3(6) . . . . ?
C38 N5 C39 C40 6.4(5) . . . . ?
C38 N4 C40 C39 18.7(5) . . . . ?
C34 N4 C40 C39 166.7(4) . . . . ?
N5 C39 C40 N4 -14.4(5) . . . . ?
O3 C34 C41 C42 169.5(4) . . . . ?
N4 C34 C41 C42 50.3(5) . . . . ?
C35 C34 C41 C42 -64.5(5) . . . . ?
O3 C34 C41 C46 -13.8(5) . . . . ?
N4 C34 C41 C46 -132.9(4) . . . . ?
C35 C34 C41 C46 112.3(4) . . . . ?
C46 C41 C42 C43 -0.8(7) . . . . ?
C34 C41 C42 C43 176.1(4) . . . . ?
C41 C42 C43 C44 -0.2(7) . . . . ?
C42 C43 C44 C45 1.0(7) . . . . ?
C43 C44 C45 C46 -0.8(7) . . . . ?
C42 C41 C46 C45 1.0(7) . . . . ?
C34 C41 C46 C45 -175.8(4) . . . . ?
C44 C45 C46 C41 -0.2(7) . . . . ?
C38 C37 C47 O4 -9.5(6) . . . . ?
C36 C37 C47 O4 176.4(4) . . . . ?
C38 C37 C47 C48 171.7(4) . . . . ?
C36 C37 C47 C48 -2.3(6) . . . . ?
O4 C47 C48 C49 109.1(5) . . . . ?
C37 C47 C48 C49 -72.0(6) . . . . ?
O4 C47 C48 C53 -67.5(5) . . . . ?
C37 C47 C48 C53 111.3(5) . . . . ?
C53 C48 C49 C50 -3.0(7) . . . . ?
C47 C48 C49 C50 -179.7(4) . . . . ?
C53 C48 C49 Cl4 178.5(3) . . . . ?
C47 C48 C49 Cl4 1.8(6) . . . . ?
C48 C49 C50 C51 0.1(7) . . . . ?
Cl4 C49 C50 C51 178.6(4) . . . . ?
C49 C50 C51 C52 0.6(8) . . . . ?
C50 C51 C52 C53 1.8(8) . . . . ?
C50 C51 C52 Cl5 -179.3(4) . . . . ?
C51 C52 C53 C48 -4.8(8) . . . . ?
Cl5 C52 C53 C48 176.3(4) . . . . ?
C49 C48 C53 C52 5.3(7) . . . . ?
C47 C48 C53 C52 -177.8(4) . . . . ?
C37 C36 C54 C55 128.9(4) . . . . ?
C35 C36 C54 C55 -109.4(4) . . . . ?
C37 C36 C54 C59 -54.2(5) . . . . ?
C35 C36 C54 C59 67.5(5) . . . . ?
C59 C54 C55 C56 0.4(7) . . . . ?
C36 C54 C55 C56 177.3(4) . . . . ?
C54 C55 C56 C57 -1.0(7) . . . . ?
C55 C56 C57 C58 1.3(7) . . . . ?
C55 C56 C57 Cl6 -179.0(4) . . . . ?
C56 C57 C58 C59 -1.0(7) . . . . ?
Cl6 C57 C58 C59 179.4(3) . . . . ?
C57 C58 C59 C54 0.3(7) . . . . ?
C55 C54 C59 C58 0.0(6) . . . . ?
C36 C54 C59 C58 -177.0(4) . . . . ?
C61 N6 C60 C35 177.2(4) . . . . ?
C61 N6 C60 S2 -0.5(7) . . . . ?
C36 C35 C60 N6 -108.7(4) . . . . ?
C34 C35 C60 N6 124.0(4) . . . . ?
C36 C35 C60 S2 69.1(4) . . . . ?
C34 C35 C60 S2 -58.2(4) . . . . ?
C60 N6 C61 C66 67.6(6) . . . . ?
C60 N6 C61 C62 -115.3(5) . . . . ?
C66 C61 C62 C63 1.3(7) . . . . ?
N6 C61 C62 C63 -175.8(4) . . . . ?
C61 C62 C63 C64 -0.7(8) . . . . ?
C62 C63 C64 C65 -0.1(8) . . . . ?
C63 C64 C65 C66 0.3(8) . . . . ?
C62 C61 C66 C65 -1.1(7) . . . . ?
N6 C61 C66 C65 175.9(4) . . . . ?
C64 C65 C66 C61 0.3(7) . . . . ?


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
N2 H2 O2 0.88 2.01 2.601(8) 123.1 .
O1 H1 S1 0.84 2.43 3.132(3) 142.3 .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.070


####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 878006'
_audit_update_record             
;
2012-04-23 deposited with the CCDC.
2015-08-12 downloaded from the CCDC.
;
#TrackingRef 'a.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H28 Cl2 N3 O3'
_chemical_formula_sum            'C34 H28 Cl2 N3 O3'
_chemical_formula_weight         597.49

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   12.036(2)
_cell_length_b                   15.291(3)
_cell_length_c                   16.287(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.70(3)
_cell_angle_gamma                90.00
_cell_volume                     2945.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6235
_cell_measurement_theta_min      1.8420
_cell_measurement_theta_max      27.4110

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1244
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5330
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  'MM007HF + CCD (Saturn724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13874
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_sigmaI/netI    0.1000
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5170
_reflns_number_gt                3229
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Mercury: visualization and analysis of crystal structures, C. F. Macrae,
P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELX-97 (Sheldrick, 2008)'

_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)+(0.0885P)²+6.9335P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5170
_refine_ls_number_parameters     399
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.1867
_refine_ls_R_factor_gt           0.1267
_refine_ls_wR_factor_ref         0.2965
_refine_ls_wR_factor_gt          0.2631
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.3801(7) 0.6368(4) 0.2735(5) 0.094(3) Uani 0.306(4) 1 d PDU . 1
Cl2 Cl 0.1017(6) 0.2944(5) 0.2323(4) 0.087(2) Uani 0.306(4) 1 d PDU . 1
Cl3 Cl 0.3010(3) 0.3099(3) 0.1561(3) 0.1362(18) Uani 0.694(4) 1 d PDU . 2
Cl4 Cl 0.2086(3) 0.6203(4) 0.3727(3) 0.160(2) Uani 0.694(4) 1 d PDU . 2
O1 O 0.7216(4) 0.7553(3) 0.4922(3) 0.0695(14) Uani 1 1 d . . .
O2 O 0.6399(4) 0.2568(3) 0.2368(3) 0.0652(13) Uani 1 1 d . . .
O3 O 0.4206(4) 0.4934(3) 0.0951(2) 0.0691(14) Uani 1 1 d . . .
N1 N 0.8843(4) 0.3813(3) 0.3134(3) 0.0483(13) Uani 1 1 d . . .
H1A H 0.9334 0.3967 0.2840 0.058 Uiso 1 1 d R . .
N2 N 0.7509(4) 0.4360(3) 0.2092(3) 0.0446(12) Uani 1 1 d . . .
N3 N 0.6420(4) 0.4774(3) 0.0930(3) 0.0551(14) Uani 1 1 d . . .
H3A H 0.5809 0.4942 0.0582 0.066 Uiso 1 1 calc R . .
C1 C 0.9792(6) 0.3832(5) 0.4574(4) 0.0622(18) Uani 1 1 d . . .
H1B H 0.9915 0.4441 0.4522 0.075 Uiso 1 1 calc R . .
C2 C 1.0208(6) 0.3408(6) 0.5334(4) 0.074(2) Uani 1 1 d . . .
H2A H 1.0616 0.3727 0.5794 0.089 Uiso 1 1 calc R . .
C3 C 1.0025(7) 0.2547(7) 0.5404(5) 0.079(2) Uani 1 1 d . . .
H3B H 1.0307 0.2258 0.5916 0.095 Uiso 1 1 calc R . .
C4 C 0.9448(8) 0.2089(5) 0.4760(5) 0.091(3) Uani 1 1 d . . .
H4A H 0.9311 0.1483 0.4828 0.109 Uiso 1 1 calc R . .
C5 C 0.9042(7) 0.2496(5) 0.3985(4) 0.074(2) Uani 1 1 d . . .
H5 H 0.8659 0.2165 0.3524 0.089 Uiso 1 1 calc R . .
C6 C 0.9209(4) 0.3375(4) 0.3909(3) 0.0445(14) Uani 1 1 d . . .
C7 C 0.7810(5) 0.3979(4) 0.2868(3) 0.0422(14) Uani 1 1 d . . .
C8 C 0.6828(5) 0.3759(4) 0.3308(3) 0.0456(15) Uani 1 1 d . . .
H8 H 0.7110 0.3762 0.3926 0.055 Uiso 1 1 calc R . .
C9 C 0.6345(5) 0.2854(4) 0.3051(4) 0.0487(15) Uani 1 1 d . . .
C10 C 0.5825(5) 0.2325(4) 0.3651(3) 0.0464(15) Uani 1 1 d . . .
C11 C 0.6004(7) 0.2492(5) 0.4505(4) 0.069(2) Uani 1 1 d . . .
H11 H 0.6452 0.2978 0.4729 0.083 Uiso 1 1 calc R . .
C12 C 0.5529(7) 0.1948(6) 0.5033(5) 0.079(2) Uani 1 1 d . . .
H12 H 0.5654 0.2060 0.5616 0.095 Uiso 1 1 calc R . .
C13 C 0.4885(7) 0.1254(5) 0.4709(5) 0.071(2) Uani 1 1 d . . .
H13 H 0.4569 0.0882 0.5073 0.086 Uiso 1 1 calc R . .
C14 C 0.4682(6) 0.1083(5) 0.3869(4) 0.0634(19) Uani 1 1 d . . .
H14 H 0.4232 0.0596 0.3650 0.076 Uiso 1 1 calc R . .
C15 C 0.5144(5) 0.1628(4) 0.3346(4) 0.0547(16) Uani 1 1 d . . .
H15 H 0.4988 0.1521 0.2761 0.066 Uiso 1 1 calc R . .
C16 C 0.5844(5) 0.4441(4) 0.3093(3) 0.0451(14) Uani 1 1 d . . .
H16 H 0.5165 0.4190 0.3280 0.054 Uiso 1 1 calc R . .
C17 C 0.6178(5) 0.5277(4) 0.3600(3) 0.0492(15) Uani 1 1 d . . .
C18 C 0.6290(6) 0.5294(4) 0.4460(3) 0.0587(18) Uani 1 1 d . . .
H18 H 0.6140 0.4771 0.4735 0.070 Uiso 1 1 calc R . .
C19 C 0.6612(6) 0.6032(5) 0.4944(4) 0.067(2) Uani 1 1 d . . .
H19 H 0.6653 0.6024 0.5532 0.080 Uiso 1 1 calc R . .
C20 C 0.6874(6) 0.6789(5) 0.4533(4) 0.0613(18) Uani 1 1 d . . .
C21 C 0.6782(6) 0.6784(5) 0.3679(4) 0.0657(19) Uani 1 1 d . . .
H21 H 0.6962 0.7296 0.3401 0.079 Uiso 1 1 calc R . .
C22 C 0.6427(6) 0.6037(5) 0.3220(4) 0.0636(19) Uani 1 1 d . . .
H22 H 0.6356 0.6051 0.2629 0.076 Uiso 1 1 calc R . .
C23 C 0.7596(7) 0.7538(5) 0.5799(5) 0.089(3) Uani 1 1 d . . .
H23B H 0.8196 0.7100 0.5940 0.134 Uiso 1 1 calc R . .
H23A H 0.6964 0.7389 0.6075 0.134 Uiso 1 1 calc R . .
H23C H 0.7892 0.8116 0.5988 0.134 Uiso 1 1 calc R . .
C24 C 0.5543(5) 0.4572(4) 0.2157(3) 0.0465(15) Uani 1 1 d . . .
C25 C 0.6426(5) 0.4567(4) 0.1725(3) 0.0448(14) Uani 1 1 d . . .
C26 C 0.7515(6) 0.4695(5) 0.0695(4) 0.0654(19) Uani 1 1 d . . .
H26B H 0.7755 0.5257 0.0481 0.079 Uiso 1 1 calc R . .
H26A H 0.7510 0.4238 0.0264 0.079 Uiso 1 1 calc R . .
C27 C 0.8279(5) 0.4440(4) 0.1510(4) 0.0544(16) Uani 1 1 d . . .
H27A H 0.8666 0.3878 0.1452 0.065 Uiso 1 1 calc R . .
H27B H 0.8855 0.4897 0.1694 0.065 Uiso 1 1 calc R . .
C28 C 0.4429(5) 0.4756(4) 0.1714(4) 0.0532(16) Uani 1 1 d . . .
C29 C 0.3451(5) 0.4706(4) 0.2170(3) 0.0515(16) Uani 1 1 d . . .
C30 C 0.3198(6) 0.5375(5) 0.2666(5) 0.074(2) Uani 1 1 d D . .
H1 H 0.3671 0.5860 0.2748 0.089 Uiso 0.694(4) 1 d PR . .
C31 C 0.2257(8) 0.5358(6) 0.3056(4) 0.087(3) Uani 1 1 d D . .
H4 H 0.2109 0.5810 0.3402 0.104 Uiso 0.306(4) 1 d PR . .
C32 C 0.1543(7) 0.4635(8) 0.2910(5) 0.092(3) Uani 1 1 d . . .
H32 H 0.0888 0.4626 0.3135 0.110 Uiso 1 1 d R . .
C33 C 0.1776(7) 0.3941(6) 0.2447(5) 0.087(3) Uani 1 1 d D . .
H2 H 0.1318 0.3447 0.2369 0.104 Uiso 0.694(4) 1 d PR . .
C34 C 0.2734(6) 0.4006(5) 0.2097(4) 0.074(2) Uani 1 1 d D . .
H3 H 0.2909 0.3533 0.1785 0.089 Uiso 0.306(4) 1 d PR . .


_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
Cl1 C30 1.678(8) . ?
Cl1 Cl2 2.423(10) 2 ?
Cl1 H1 0.7934 . ?
Cl2 C33 1.769(8) . ?
Cl2 Cl1 2.423(10) 2_545 ?
Cl2 H2 0.8466 . ?
Cl3 C34 1.704(7) . ?
Cl3 H3 0.7778 . ?
Cl4 C31 1.729(7) . ?
Cl4 H4 0.8047 . ?
O1 C20 1.356(8) . ?
O1 C23 1.417(8) . ?
O2 C9 1.208(6) . ?
O3 C28 1.252(7) . ?
N1 C7 1.263(7) . ?
N1 C6 1.425(7) . ?
N1 H1A 0.8600 . ?
N2 C25 1.367(7) . ?
N2 C7 1.379(6) . ?
N2 C27 1.448(7) . ?
N3 C25 1.330(7) . ?
N3 C26 1.443(8) . ?
N3 H3A 0.8800 . ?
C1 C6 1.367(8) . ?
C1 C2 1.404(9) . ?
C1 H1B 0.9500 . ?
C2 C3 1.343(11) . ?
C2 H2A 0.9500 . ?
C3 C4 1.342(11) . ?
C3 H3B 0.9500 . ?
C4 C5 1.412(9) . ?
C4 H4A 0.9500 . ?
C5 C6 1.369(9) . ?
C5 H5 0.9500 . ?
C7 C8 1.530(8) . ?
C8 C9 1.528(8) . ?
C8 C16 1.569(8) . ?
C8 H8 1.0000 . ?
C9 C10 1.493(8) . ?
C10 C15 1.379(8) . ?
C10 C11 1.391(8) . ?
C11 C12 1.393(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.361(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.370(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(9) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C24 1.513(7) . ?
C16 C17 1.535(8) . ?
C16 H16 1.0000 . ?
C17 C22 1.376(9) . ?
C17 C18 1.382(8) . ?
C18 C19 1.391(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.401(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.374(9) . ?
C21 C22 1.388(9) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23B 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.380(8) . ?
C24 C28 1.429(8) . ?
C26 C27 1.519(8) . ?
C26 H26B 0.9900 . ?
C26 H26A 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.506(9) . ?
C29 C34 1.367(9) . ?
C29 C30 1.371(9) . ?
C30 C31 1.398(11) . ?
C30 H1 0.9299 . ?
C31 C32 1.393(12) . ?
C31 H4 0.9302 . ?
C32 C33 1.359(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.382(11) . ?
C33 H2 0.9300 . ?
C34 H3 0.9299 . ?

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
C30 Cl1 Cl2 159.8(5) . 2 ?
C30 Cl1 H1 14.2 . . ?
Cl2 Cl1 H1 173.9 2 . ?
C33 Cl2 Cl1 144.4(5) . 2_545 ?
C33 Cl2 H2 5.6 . . ?
Cl1 Cl2 H2 150.0 2_545 . ?
C34 Cl3 H3 4.3 . . ?
C31 Cl4 H4 4.8 . . ?
C20 O1 C23 118.1(6) . . ?
C7 N1 C6 121.4(5) . . ?
C7 N1 H1A 119.3 . . ?
C6 N1 H1A 119.3 . . ?
C25 N2 C7 124.5(5) . . ?
C25 N2 C27 111.6(4) . . ?
C7 N2 C27 123.0(5) . . ?
C25 N3 C26 113.5(5) . . ?
C25 N3 H3A 123.3 . . ?
C26 N3 H3A 123.3 . . ?
C6 C1 C2 120.6(7) . . ?
C6 C1 H1B 119.7 . . ?
C2 C1 H1B 119.7 . . ?
C3 C2 C1 119.3(7) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
C4 C3 C2 121.0(7) . . ?
C4 C3 H3B 119.5 . . ?
C2 C3 H3B 119.5 . . ?
C3 C4 C5 120.8(8) . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 H4A 119.6 . . ?
C6 C5 C4 118.8(7) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C1 C6 C5 119.5(6) . . ?
C1 C6 N1 119.5(6) . . ?
C5 C6 N1 120.9(5) . . ?
N1 C7 N2 118.2(5) . . ?
N1 C7 C8 126.3(5) . . ?
N2 C7 C8 115.4(5) . . ?
C9 C8 C7 111.0(5) . . ?
C9 C8 C16 107.9(5) . . ?
C7 C8 C16 111.5(5) . . ?
C9 C8 H8 108.8 . . ?
C7 C8 H8 108.8 . . ?
C16 C8 H8 108.8 . . ?
O2 C9 C10 120.5(6) . . ?
O2 C9 C8 119.9(5) . . ?
C10 C9 C8 119.7(5) . . ?
C15 C10 C11 118.2(6) . . ?
C15 C10 C9 118.4(5) . . ?
C11 C10 C9 123.3(6) . . ?
C10 C11 C12 120.2(7) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 119.7(7) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 121.2(7) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C15 118.9(6) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C10 C15 C14 121.6(6) . . ?
C10 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C24 C16 C17 114.9(5) . . ?
C24 C16 C8 110.0(5) . . ?
C17 C16 C8 108.8(4) . . ?
C24 C16 H16 107.6 . . ?
C17 C16 H16 107.6 . . ?
C8 C16 H16 107.6 . . ?
C22 C17 C18 116.9(6) . . ?
C22 C17 C16 121.2(5) . . ?
C18 C17 C16 121.8(5) . . ?
C17 C18 C19 123.7(6) . . ?
C17 C18 H18 118.2 . . ?
C19 C18 H18 118.2 . . ?
C18 C19 C20 117.6(6) . . ?
C18 C19 H19 121.2 . . ?
C20 C19 H19 121.2 . . ?
O1 C20 C21 116.0(6) . . ?
O1 C20 C19 124.3(6) . . ?
C21 C20 C19 119.7(6) . . ?
C20 C21 C22 120.6(6) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 121.5(6) . . ?
C17 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
O1 C23 H23B 109.5 . . ?
O1 C23 H23A 109.5 . . ?
H23B C23 H23A 109.5 . . ?
O1 C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
C25 C24 C28 118.8(5) . . ?
C25 C24 C16 116.8(5) . . ?
C28 C24 C16 124.2(6) . . ?
N3 C25 N2 108.2(5) . . ?
N3 C25 C24 129.1(5) . . ?
N2 C25 C24 122.7(5) . . ?
N3 C26 C27 102.9(5) . . ?
N3 C26 H26B 111.2 . . ?
C27 C26 H26B 111.2 . . ?
N3 C26 H26A 111.2 . . ?
C27 C26 H26A 111.2 . . ?
H26B C26 H26A 109.1 . . ?
N2 C27 C26 103.6(5) . . ?
N2 C27 H27A 111.0 . . ?
C26 C27 H27A 111.0 . . ?
N2 C27 H27B 111.0 . . ?
C26 C27 H27B 111.0 . . ?
H27A C27 H27B 109.0 . . ?
O3 C28 C24 123.6(6) . . ?
O3 C28 C29 117.3(5) . . ?
C24 C28 C29 119.1(5) . . ?
C34 C29 C30 115.5(7) . . ?
C34 C29 C28 122.3(6) . . ?
C30 C29 C28 122.1(6) . . ?
C29 C30 C31 122.7(7) . . ?
C29 C30 Cl1 125.0(7) . . ?
C31 C30 Cl1 111.3(7) . . ?
C29 C30 H1 118.9 . . ?
C31 C30 H1 118.4 . . ?
Cl1 C30 H1 12.1 . . ?
C32 C31 C30 117.6(7) . . ?
C32 C31 Cl4 124.0(8) . . ?
C30 C31 Cl4 118.3(8) . . ?
C32 C31 H4 120.8 . . ?
C30 C31 H4 121.6 . . ?
Cl4 C31 H4 4.2 . . ?
C33 C32 C31 122.0(8) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C32 C33 C34 116.5(8) . . ?
C32 C33 Cl2 125.5(8) . . ?
C34 C33 Cl2 117.8(8) . . ?
C32 C33 H2 122.2 . . ?
C34 C33 H2 121.3 . . ?
Cl2 C33 H2 5.1 . . ?
C29 C34 C33 125.6(7) . . ?
C29 C34 Cl3 120.2(6) . . ?
C33 C34 Cl3 114.3(7) . . ?
C29 C34 H3 116.9 . . ?
C33 C34 H3 117.5 . . ?
Cl3 C34 H3 3.6 . . ?

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
C6 C1 C2 C3 -0.3(11) . . . . ?
C1 C2 C3 C4 -0.2(13) . . . . ?
C2 C3 C4 C5 1.6(14) . . . . ?
C3 C4 C5 C6 -2.5(14) . . . . ?
C2 C1 C6 C5 -0.6(10) . . . . ?
C2 C1 C6 N1 -177.0(6) . . . . ?
C4 C5 C6 C1 1.9(11) . . . . ?
C4 C5 C6 N1 178.3(7) . . . . ?
C7 N1 C6 C1 -108.8(7) . . . . ?
C7 N1 C6 C5 74.9(8) . . . . ?
C6 N1 C7 N2 -176.5(5) . . . . ?
C6 N1 C7 C8 0.3(9) . . . . ?
C25 N2 C7 N1 179.3(5) . . . . ?
C27 N2 C7 N1 11.0(9) . . . . ?
C25 N2 C7 C8 2.1(8) . . . . ?
C27 N2 C7 C8 -166.2(5) . . . . ?
N1 C7 C8 C9 -89.9(7) . . . . ?
N2 C7 C8 C9 87.0(6) . . . . ?
N1 C7 C8 C16 149.7(6) . . . . ?
N2 C7 C8 C16 -33.4(7) . . . . ?
C7 C8 C9 O2 -29.0(7) . . . . ?
C16 C8 C9 O2 93.4(7) . . . . ?
C7 C8 C9 C10 150.1(5) . . . . ?
C16 C8 C9 C10 -87.5(6) . . . . ?
O2 C9 C10 C15 -17.5(9) . . . . ?
C8 C9 C10 C15 163.4(5) . . . . ?
O2 C9 C10 C11 161.7(6) . . . . ?
C8 C9 C10 C11 -17.4(9) . . . . ?
C15 C10 C11 C12 1.8(11) . . . . ?
C9 C10 C11 C12 -177.3(7) . . . . ?
C10 C11 C12 C13 -0.2(12) . . . . ?
C11 C12 C13 C14 -0.7(12) . . . . ?
C12 C13 C14 C15 -0.1(11) . . . . ?
C11 C10 C15 C14 -2.6(10) . . . . ?
C9 C10 C15 C14 176.6(6) . . . . ?
C13 C14 C15 C10 1.8(10) . . . . ?
C9 C8 C16 C24 -72.4(6) . . . . ?
C7 C8 C16 C24 49.7(6) . . . . ?
C9 C8 C16 C17 160.8(5) . . . . ?
C7 C8 C16 C17 -77.1(6) . . . . ?
C24 C16 C17 C22 -13.9(8) . . . . ?
C8 C16 C17 C22 109.9(6) . . . . ?
C24 C16 C17 C18 169.0(6) . . . . ?
C8 C16 C17 C18 -67.1(7) . . . . ?
C22 C17 C18 C19 1.5(10) . . . . ?
C16 C17 C18 C19 178.7(6) . . . . ?
C17 C18 C19 C20 -2.4(11) . . . . ?
C23 O1 C20 C21 -164.5(6) . . . . ?
C23 O1 C20 C19 16.0(10) . . . . ?
C18 C19 C20 O1 -179.0(6) . . . . ?
C18 C19 C20 C21 1.5(10) . . . . ?
O1 C20 C21 C22 -179.4(6) . . . . ?
C19 C20 C21 C22 0.2(11) . . . . ?
C18 C17 C22 C21 0.3(10) . . . . ?
C16 C17 C22 C21 -176.9(6) . . . . ?
C20 C21 C22 C17 -1.2(11) . . . . ?
C17 C16 C24 C25 85.7(7) . . . . ?
C8 C16 C24 C25 -37.5(7) . . . . ?
C17 C16 C24 C28 -89.9(7) . . . . ?
C8 C16 C24 C28 146.9(6) . . . . ?
C26 N3 C25 N2 1.7(7) . . . . ?
C26 N3 C25 C24 179.7(6) . . . . ?
C7 N2 C25 N3 -168.9(5) . . . . ?
C27 N2 C25 N3 0.5(7) . . . . ?
C7 N2 C25 C24 12.9(9) . . . . ?
C27 N2 C25 C24 -177.6(6) . . . . ?
C28 C24 C25 N3 5.2(10) . . . . ?
C16 C24 C25 N3 -170.6(6) . . . . ?
C28 C24 C25 N2 -177.1(5) . . . . ?
C16 C24 C25 N2 7.1(9) . . . . ?
C25 N3 C26 C27 -3.0(8) . . . . ?
C25 N2 C27 C26 -2.3(7) . . . . ?
C7 N2 C27 C26 167.3(5) . . . . ?
N3 C26 C27 N2 3.0(7) . . . . ?
C25 C24 C28 O3 -1.6(10) . . . . ?
C16 C24 C28 O3 173.9(6) . . . . ?
C25 C24 C28 C29 176.2(6) . . . . ?
C16 C24 C28 C29 -8.3(9) . . . . ?
O3 C28 C29 C34 76.3(8) . . . . ?
C24 C28 C29 C34 -101.5(7) . . . . ?
O3 C28 C29 C30 -101.4(7) . . . . ?
C24 C28 C29 C30 80.7(8) . . . . ?
C34 C29 C30 C31 -1.5(10) . . . . ?
C28 C29 C30 C31 176.4(6) . . . . ?
C34 C29 C30 Cl1 -169.3(6) . . . . ?
C28 C29 C30 Cl1 8.6(10) . . . . ?
Cl2 Cl1 C30 C29 121.7(15) 2 . . . ?
Cl2 Cl1 C30 C31 -47.3(18) 2 . . . ?
C29 C30 C31 C32 -1.6(11) . . . . ?
Cl1 C30 C31 C32 167.7(6) . . . . ?
C29 C30 C31 Cl4 175.3(5) . . . . ?
Cl1 C30 C31 Cl4 -15.4(9) . . . . ?
C30 C31 C32 C33 3.9(12) . . . . ?
Cl4 C31 C32 C33 -172.8(6) . . . . ?
C31 C32 C33 C34 -2.8(12) . . . . ?
C31 C32 C33 Cl2 172.4(7) . . . . ?
Cl1 Cl2 C33 C32 -138.4(8) 2_545 . . . ?
Cl1 Cl2 C33 C34 36.7(12) 2_545 . . . ?
C30 C29 C34 C33 2.8(10) . . . . ?
C28 C29 C34 C33 -175.1(7) . . . . ?
C30 C29 C34 Cl3 -175.3(5) . . . . ?
C28 C29 C34 Cl3 6.8(9) . . . . ?
C32 C33 C34 C29 -0.7(12) . . . . ?
Cl2 C33 C34 C29 -176.3(6) . . . . ?
C32 C33 C34 Cl3 177.5(6) . . . . ?
Cl2 C33 C34 Cl3 1.9(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A Cl2 0.86 2.81 3.412(9) 128.6 1_655
N3 H3A O3 0.88 2.12 2.683(7) 120.7 .
N3 H3A O3 0.88 2.50 3.049(6) 121.0 3_665

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.063


####################################################################### 
# 
# 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_mx3038_sq
_database_code_depnum_ccdc_archive 'CCDC 1003512'
_audit_update_record             
;
2014-05-16 deposited with the CCDC.
2015-08-12 downloaded from the CCDC.
;
_audit_creation_date             2014-05-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C33 H24 Cl3 N3 O S), C2 H6 O'
_chemical_formula_sum            'C68 H54 Cl6 N6 O3 S2'
_chemical_formula_weight         1279.99
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.055(2)
_cell_length_b                   17.628(3)
_cell_length_c                   18.524(4)
_cell_angle_alpha                101.20(3)
_cell_angle_beta                 95.65(3)
_cell_angle_gamma                94.92(3)
_cell_volume                     3186.6(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4839
_cell_measurement_theta_min      1.1284
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35627
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.199
_diffrn_reflns_theta_min         1.184
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_number_total             14573
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0127
_diffrn_orient_matrix_UB_12      0.0989
_diffrn_orient_matrix_UB_13      -0.0131
_diffrn_orient_matrix_UB_21      0.0265
_diffrn_orient_matrix_UB_22      0.0029
_diffrn_orient_matrix_UB_23      -0.0517
_diffrn_orient_matrix_UB_31      -0.0429
_diffrn_orient_matrix_UB_32      -0.0035
_diffrn_orient_matrix_UB_33      -0.0350
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10582
_reflns_number_total             11442
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2013)'
_computing_structure_solution    
;
'SHELXS (Sheldrick, 2013)'
;
_refine_diff_density_max         1.769
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         11442
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0993
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1254P)²+8.4848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2640
_refine_ls_wR_factor_ref         0.2716
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C29B-C28A = C30B-C29B = C30A-C29A = C29A-C28A = C33B-C32B = C33A-C32A = C33A-
 C28A = C33B-C28A = C32B-C31A = C32A-C31A = C31A-C30B = C31A-C30A
 1.39 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C29A \\sim C29B \\sim C33B \\sim C33A \\sim C32A \\sim C32B \\sim C30B \\sim
C30A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(Cl3A) \\sim Ueq, Uanis(Cl3B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C30A) \\sim Ueq, Uanis(C30B) \\sim Ueq, Uanis(C29A) \\sim Ueq,
Uanis(C29B) \\sim Ueq, Uanis(C33B) \\sim Ueq, Uanis(C33A) \\sim Ueq,
Uanis(C32A) \\sim Ueq, Uanis(C32B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(H8A)=Sof(Cl3B)=1-FVAR(1)
 Sof(H10A)=Sof(Cl3A)=FVAR(1)
 Sof(H31B)=Sof(C30B)=Sof(H30B)=Sof(C29B)=Sof(H29B)=Sof(C32B)=Sof(H32B)=
 Sof(C33B)=Sof(H33B)=1-FVAR(2)
 Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=
 Sof(C33A)=Sof(H33A)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C1(H1B), C1A(H1AA)
5.b Secondary CH2 refined with riding coordinates:
 C19(H19C,H19D), C20(H20C,H20D), C19A(H19A,H19B), C20A(H20A,H20B), C35(H35A,
 H35B)
5.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3), C7(H7), C9(H9), C10(H10), C11(H11), C15(H15), C16(H16),
 C18(H18), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C29(H29), C30(H30),
  C31(H31), C32(H32), C33(H33), N1A(H1A), N3A(H3A), C7A(H7A), C8A(H8A),
 C9A(H9A), C10A(H10A), C11A(H11A), C15A(H15A), C16A(H16A), C18A(H18A),
 C22A(H22A), C23A(H23A), C24A(H24A), C25A(H25A), C26A(H26A), C29A(H29A),
 C30A(H30A), C31A(H31A), C31A(H31B), C32A(H32A), C33A(H33A), C30B(H30B),
 C29B(H29B), C32B(H32B), C33B(H33B)
5.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C)
5.e Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cl1 Cl 0.5025(3) 0.05070(14) 0.41674(13) 0.1081(8) Uani 1 1 d . . . . .
Cl2 Cl 0.4096(3) -0.07310(16) 0.07493(16) 0.1215(10) Uani 1 1 d . . . . .
Cl3 Cl 0.1661(2) 0.11433(12) 0.13338(15) 0.1093(9) Uani 1 1 d . . . . .
S1 S 0.43392(13) 0.31496(8) 0.41871(7) 0.0469(3) Uani 1 1 d . . . . .
O1 O 0.8097(6) 0.0289(3) 0.3110(5) 0.123(3) Uani 1 1 d . . . . .
N1 N 0.9758(5) 0.1624(4) 0.3354(4) 0.0850(19) Uani 1 1 d . . . . .
H1 H 0.9835 0.1144 0.3363 0.102 Uiso 1 1 calc R . . . .
N2 N 0.8819(4) 0.2724(3) 0.3398(2) 0.0475(10) Uani 1 1 d . . . . .
N3 N 0.5216(4) 0.3872(2) 0.31699(19) 0.0342(8) Uani 1 1 d . . . . .
H3 H 0.5710 0.3874 0.2817 0.041 Uiso 1 1 calc R . . . .
C1 C 0.6100(5) 0.1989(3) 0.3112(3) 0.0398(10) Uani 1 1 d . . . . .
H1B H 0.5460 0.1812 0.3426 0.048 Uiso 1 1 calc R . . . .
C2 C 0.7300(6) 0.1526(3) 0.3166(4) 0.0585(15) Uani 1 1 d . . . . .
C3 C 0.8583(6) 0.1934(4) 0.3292(3) 0.0596(15) Uani 1 1 d . . . . .
C4 C 0.7762(5) 0.3185(3) 0.3536(2) 0.0397(10) Uani 1 1 d . . . . .
C5 C 0.6492(4) 0.2856(3) 0.3413(2) 0.0359(9) Uani 1 1 d . . . . .
C6 C 0.5360(5) 0.1872(3) 0.2334(3) 0.0384(10) Uani 1 1 d . . . . .
C7 C 0.4008(5) 0.1617(3) 0.2201(3) 0.0453(11) Uani 1 1 d . . . . .
H7 H 0.3544 0.1528 0.2592 0.054 Uiso 1 1 calc R . . . .
C8 C 0.3336(6) 0.1491(3) 0.1495(4) 0.0656(18) Uani 1 1 d . . . . .
C9 C 0.4011(10) 0.1633(4) 0.0911(4) 0.084(2) Uani 1 1 d . . . . .
H9 H 0.3567 0.1539 0.0432 0.101 Uiso 1 1 calc R . . . .
C10 C 0.5357(10) 0.1916(5) 0.1051(4) 0.087(2) Uani 1 1 d . . . . .
H10 H 0.5809 0.2029 0.0664 0.105 Uiso 1 1 calc R . . . .
C11 C 0.6033(7) 0.2033(4) 0.1746(3) 0.0592(14) Uani 1 1 d . . . . .
H11 H 0.6940 0.2219 0.1828 0.071 Uiso 1 1 calc R . . . .
C12 C 0.7143(7) 0.0708(4) 0.3056(5) 0.076(2) Uani 1 1 d . . . . .
C13 C 0.5768(7) 0.0271(3) 0.2796(4) 0.0659(17) Uani 1 1 d . . . . .
C14 C 0.4800(9) 0.0169(4) 0.3232(4) 0.079(2) Uani 1 1 d . . . . .
C15 C 0.3491(9) -0.0237(5) 0.2894(6) 0.094(3) Uani 1 1 d . . . . .
H15 H 0.2801 -0.0322 0.3178 0.113 Uiso 1 1 calc R . . . .
C16 C 0.3325(8) -0.0488(4) 0.2136(5) 0.086(2) Uani 1 1 d . . . . .
H16 H 0.2492 -0.0723 0.1898 0.103 Uiso 1 1 calc R . . . .
C17 C 0.4348(9) -0.0399(4) 0.1735(5) 0.092(3) Uani 1 1 d . . . . .
C18 C 0.5541(7) -0.0053(4) 0.1998(5) 0.081(2) Uani 1 1 d . . . . .
H18 H 0.6217 -0.0013 0.1695 0.097 Uiso 1 1 calc R . . . .
C19 C 1.0895(6) 0.2227(5) 0.3403(5) 0.083(2) Uani 1 1 d . . . . .
H19C H 1.1227 0.2210 0.2926 0.099 Uiso 1 1 calc R . . . .
H19D H 1.1626 0.2170 0.3764 0.099 Uiso 1 1 calc R . . . .
C20 C 1.0263(5) 0.2976(4) 0.3650(3) 0.0598(15) Uani 1 1 d . . . . .
H20C H 1.0421 0.3155 0.4183 0.072 Uiso 1 1 calc R . . . .
H20D H 1.0602 0.3385 0.3412 0.072 Uiso 1 1 calc R . . . .
C21 C 0.8153(4) 0.4030(3) 0.3840(2) 0.0375(10) Uani 1 1 d . . . . .
C22 C 0.7917(5) 0.4353(3) 0.4559(3) 0.0428(11) Uani 1 1 d . . . . .
H22 H 0.7549 0.4035 0.4851 0.051 Uiso 1 1 calc R . . . .
C23 C 0.8226(5) 0.5140(3) 0.4841(3) 0.0480(12) Uani 1 1 d . . . . .
H23 H 0.8049 0.5353 0.5317 0.058 Uiso 1 1 calc R . . . .
C24 C 0.8800(5) 0.5613(3) 0.4413(3) 0.0490(12) Uani 1 1 d . . . . .
H24 H 0.9021 0.6142 0.4604 0.059 Uiso 1 1 calc R . . . .
C25 C 0.9043(5) 0.5296(3) 0.3701(3) 0.0501(13) Uani 1 1 d . . . . .
H25 H 0.9426 0.5615 0.3415 0.060 Uiso 1 1 calc R . . . .
C26 C 0.8724(5) 0.4517(3) 0.3413(3) 0.0445(11) Uani 1 1 d . . . . .
H26 H 0.8887 0.4312 0.2933 0.053 Uiso 1 1 calc R . . . .
C27 C 0.5353(4) 0.3330(3) 0.3567(2) 0.0335(9) Uani 1 1 d . . . . .
C28 C 0.4307(4) 0.4456(3) 0.3283(2) 0.0349(9) Uani 1 1 d . . . . .
C29 C 0.3072(5) 0.4343(3) 0.2860(3) 0.0457(11) Uani 1 1 d . . . . .
H29 H 0.2793 0.3873 0.2532 0.055 Uiso 1 1 calc R . . . .
C30 C 0.2247(5) 0.4945(3) 0.2930(3) 0.0525(13) Uani 1 1 d . . . . .
H30 H 0.1415 0.4875 0.2644 0.063 Uiso 1 1 calc R . . . .
C31 C 0.2653(5) 0.5642(3) 0.3420(3) 0.0479(12) Uani 1 1 d . . . . .
H31 H 0.2105 0.6044 0.3457 0.057 Uiso 1 1 calc R . . . .
C32 C 0.3874(5) 0.5740(3) 0.3852(3) 0.0481(12) Uani 1 1 d . . . . .
H32 H 0.4147 0.6206 0.4186 0.058 Uiso 1 1 calc R . . . .
C33 C 0.4701(5) 0.5140(3) 0.3790(3) 0.0422(11) Uani 1 1 d . . . . .
H33 H 0.5517 0.5201 0.4089 0.051 Uiso 1 1 calc R . . . .
Cl1A Cl 0.70996(15) 0.49086(8) 0.00433(8) 0.0571(4) Uani 1 1 d . . . . .
Cl2A Cl 1.02073(18) 0.70155(12) -0.17019(10) 0.0801(5) Uani 1 1 d . . . . .
S1A S 1.00458(12) 0.63406(7) 0.21118(6) 0.0421(3) Uani 1 1 d . . . . .
O1A O 0.5203(3) 0.6390(2) -0.04817(17) 0.0419(7) Uani 1 1 d . . . . .
N1A N 0.4254(4) 0.7062(2) 0.0756(2) 0.0394(9) Uani 1 1 d . . . . .
H1A H 0.3949 0.6907 0.0296 0.047 Uiso 1 1 calc R . . . .
N2A N 0.5720(3) 0.7469(2) 0.1754(2) 0.0337(8) Uani 1 1 d . . . . .
N3A N 0.9761(3) 0.7747(2) 0.2873(2) 0.0343(8) Uani 1 1 d . . . . .
H3A H 0.9382 0.8169 0.2890 0.041 Uiso 1 1 calc R . . . .
C1A C 0.8033(4) 0.7097(3) 0.1032(2) 0.0330(9) Uani 1 1 d . . . . .
H1AA H 0.8511 0.6641 0.0885 0.040 Uiso 1 1 calc R . . . .
C2A C 0.6624(4) 0.6922(2) 0.0628(2) 0.0306(9) Uani 1 1 d . . . . .
C3A C 0.5559(4) 0.7147(3) 0.1010(2) 0.0323(9) Uani 1 1 d . . . . .
C4A C 0.6938(4) 0.7447(2) 0.2197(2) 0.0315(9) Uani 1 1 d . . . . .
C5A C 0.8025(4) 0.7240(2) 0.1872(2) 0.0299(8) Uani 1 1 d . . . . .
C6A C 0.8829(4) 0.7790(3) 0.0848(2) 0.0358(10) Uani 1 1 d . . . . .
C7A C 0.8385(5) 0.8518(3) 0.0999(3) 0.0484(12) Uani 1 1 d . . . . .
H7A H 0.7592 0.8584 0.1211 0.058 Uiso 1 1 calc R . . . .
C8A C 0.9131(6) 0.9161(4) 0.0831(3) 0.0581(14) Uani 1 1 d . . . . .
H8A H 0.8828 0.9650 0.0935 0.070 Uiso 0.196(6) 1 calc R . P A 2
C9A C 1.0309(6) 0.9072(4) 0.0514(3) 0.0586(15) Uani 1 1 d . . . . .
H9A H 1.0809 0.9498 0.0409 0.070 Uiso 1 1 calc R . . . .
C10A C 1.0723(5) 0.8353(4) 0.0360(3) 0.0582(15) Uani 1 1 d . . . . .
H10A H 1.1500 0.8289 0.0131 0.070 Uiso 0.804(6) 1 calc R . P A 1
C11A C 1.0029(5) 0.7712(4) 0.0531(3) 0.0489(12) Uani 1 1 d . . . . .
H11A H 1.0359 0.7230 0.0436 0.059 Uiso 1 1 calc R . . . .
C12A C 0.6351(4) 0.6521(3) -0.0115(2) 0.0345(9) Uani 1 1 d . . . . .
C13A C 0.7525(5) 0.6220(3) -0.0500(2) 0.0372(10) Uani 1 1 d . . . . .
C14A C 0.7959(5) 0.5504(3) -0.0447(3) 0.0433(11) Uani 1 1 d . . . . .
C15A C 0.9069(6) 0.5252(3) -0.0773(3) 0.0503(13) Uani 1 1 d . . . . .
H15A H 0.9339 0.4769 -0.0735 0.060 Uiso 1 1 calc R . . . .
C16A C 0.9765(5) 0.5715(4) -0.1151(3) 0.0545(14) Uani 1 1 d . . . . .
H16A H 1.0525 0.5556 -0.1360 0.065 Uiso 1 1 calc R . . . .
C17A C 0.9328(5) 0.6419(3) -0.1218(3) 0.0490(12) Uani 1 1 d . . . . .
C18A C 0.8215(5) 0.6679(3) -0.0900(2) 0.0410(10) Uani 1 1 d . . . . .
H18A H 0.7935 0.7156 -0.0954 0.049 Uiso 1 1 calc R . . . .
C19A C 0.3408(5) 0.7257(4) 0.1338(3) 0.0545(14) Uani 1 1 d . . . . .
H19A H 0.2792 0.6811 0.1365 0.065 Uiso 1 1 calc R . . . .
H19B H 0.2895 0.7681 0.1258 0.065 Uiso 1 1 calc R . . . .
C20A C 0.4400(4) 0.7498(3) 0.2039(3) 0.0448(11) Uani 1 1 d . . . . .
H20A H 0.4295 0.8018 0.2300 0.054 Uiso 1 1 calc R . . . .
H20B H 0.4286 0.7138 0.2369 0.054 Uiso 1 1 calc R . . . .
C21A C 0.6854(4) 0.7645(3) 0.3008(2) 0.0321(9) Uani 1 1 d . . . . .
C22A C 0.6769(5) 0.8410(3) 0.3356(3) 0.0422(11) Uani 1 1 d . . . . .
H22A H 0.6754 0.8796 0.3078 0.051 Uiso 1 1 calc R . . . .
C23A C 0.6709(5) 0.8601(3) 0.4104(3) 0.0479(12) Uani 1 1 d . . . . .
H23A H 0.6653 0.9114 0.4331 0.057 Uiso 1 1 calc R . . . .
C24A C 0.6731(5) 0.8029(3) 0.4526(3) 0.0453(11) Uani 1 1 d . . . . .
H24A H 0.6694 0.8159 0.5035 0.054 Uiso 1 1 calc R . . . .
C25A C 0.6810(5) 0.7271(3) 0.4188(2) 0.0402(10) Uani 1 1 d . . . . .
H25A H 0.6817 0.6887 0.4469 0.048 Uiso 1 1 calc R . . . .
C26A C 0.6878(5) 0.7072(3) 0.3431(2) 0.0378(10) Uani 1 1 d . . . . .
H26A H 0.6939 0.6558 0.3207 0.045 Uiso 1 1 calc R . . . .
C27A C 0.9302(4) 0.7151(3) 0.2315(2) 0.0307(9) Uani 1 1 d . . . . .
C28A C 1.0832(4) 0.7746(3) 0.3446(2) 0.0362(10) Uani 1 1 d D . . . .
C29A C 1.2129(8) 0.7979(8) 0.3341(6) 0.045(3) Uani 0.563(14) 1 d D U P B 1
H29A H 1.2318 0.8117 0.2899 0.054 Uiso 0.563(14) 1 calc R . P B 1
C30A C 1.3138(12) 0.8004(9) 0.3907(5) 0.057(3) Uani 0.563(14) 1 d D U P B 1
H30A H 1.4018 0.8159 0.3841 0.068 Uiso 0.563(14) 1 calc R . P B 1
C31A C 1.2881(6) 0.7804(4) 0.4570(3) 0.0698(18) Uani 1 1 d D . . . .
H31A H 1.3563 0.7870 0.4961 0.084 Uiso 0.563(14) 1 calc R . P B 1
H31B H 1.3538 0.7763 0.4947 0.084 Uiso 0.437(14) 1 calc R . P B 2
C32A C 1.1611(8) 0.7508(8) 0.4640(6) 0.057(3) Uani 0.563(14) 1 d D U P B 1
H32A H 1.1440 0.7309 0.5055 0.068 Uiso 0.563(14) 1 calc R . P B 1
C33A C 1.0585(9) 0.7507(8) 0.4089(5) 0.048(3) Uani 0.563(14) 1 d D U P B 1
H33A H 0.9708 0.7343 0.4153 0.058 Uiso 0.563(14) 1 calc R . P B 1
Cl3A Cl 0.8523(3) 1.00528(13) 0.09737(16) 0.0876(10) Uani 0.804(6) 1 d . U P A
1
O2 O 0.6260(4) 0.4163(2) 0.18849(18) 0.0499(9) Uani 1 1 d . . . . .
H2 H 0.5808 0.3978 0.1487 0.075 Uiso 1 1 calc GR . . . .
C34 C 0.5308(6) 0.5386(3) 0.1753(3) 0.0569(14) Uani 1 1 d . . . . .
H34A H 0.5011 0.5213 0.1234 0.085 Uiso 1 1 calc GR . . . .
H34B H 0.5559 0.5937 0.1860 0.085 Uiso 1 1 calc GR . . . .
H34C H 0.4592 0.5267 0.2034 0.085 Uiso 1 1 calc GR . . . .
C35 C 0.6510(6) 0.4975(4) 0.1962(3) 0.0610(15) Uani 1 1 d . . . . .
H35A H 0.7207 0.5082 0.1658 0.073 Uiso 1 1 calc R . . . .
H35B H 0.6858 0.5198 0.2474 0.073 Uiso 1 1 calc R . . . .
Cl3B Cl 1.2057(12) 0.8268(10) -0.0153(9) 0.127(6) Uani 0.196(6) 1 d . U P A 2
C30B C 1.3154(14) 0.7680(10) 0.3853(5) 0.049(3) Uani 0.437(14) 1 d D U P B 2
H30B H 1.4026 0.7631 0.3739 0.059 Uiso 0.437(14) 1 calc R . P B 2
C29B C 1.2113(9) 0.7630(10) 0.3304(8) 0.042(3) Uani 0.437(14) 1 d D U P B 2
H29B H 1.2288 0.7513 0.2813 0.050 Uiso 0.437(14) 1 calc R . P B 2
C32B C 1.1595(10) 0.7994(12) 0.4737(7) 0.070(4) Uani 0.437(14) 1 d D U P B 2
H32B H 1.1436 0.8127 0.5229 0.084 Uiso 0.437(14) 1 calc R . P B 2
C33B C 1.0553(13) 0.7985(12) 0.4172(5) 0.061(4) Uani 0.437(14) 1 d D U P B 2
H33B H 0.9716 0.8133 0.4278 0.073 Uiso 0.437(14) 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C14 1.704(8) . ?
Cl2 C17 1.791(10) . ?
Cl3 C8 1.719(7) . ?
S1 C27 1.666(4) . ?
O1 C12 1.268(8) . ?
N1 H1 0.8600 . ?
N1 C3 1.348(7) . ?
N1 C19 1.475(10) . ?
N2 C3 1.366(8) . ?
N2 C4 1.405(6) . ?
N2 C20 1.483(6) . ?
N3 H3 0.8600 . ?
N3 C27 1.323(6) . ?
N3 C28 1.433(6) . ?
C1 H1B 0.9800 . ?
C1 C2 1.521(7) . ?
C1 C5 1.524(6) . ?
C1 C6 1.524(6) . ?
C2 C3 1.397(8) . ?
C2 C12 1.408(9) . ?
C4 C5 1.336(6) . ?
C4 C21 1.491(7) . ?
C5 C27 1.492(6) . ?
C6 C7 1.377(7) . ?
C6 C11 1.399(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.380(8) . ?
C8 C9 1.385(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.365(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.511(9) . ?
C13 C14 1.347(11) . ?
C13 C18 1.464(11) . ?
C14 C15 1.463(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.343(12) . ?
C17 C18 1.301(10) . ?
C18 H18 0.9300 . ?
C19 H19C 0.9700 . ?
C19 H19D 0.9700 . ?
C19 C20 1.525(9) . ?
C20 H20C 0.9700 . ?
C20 H20D 0.9700 . ?
C21 C22 1.394(7) . ?
C21 C26 1.400(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.382(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.385(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.370(8) . ?
C26 H26 0.9300 . ?
C28 C29 1.379(6) . ?
C28 C33 1.377(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.396(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.382(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.376(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.396(7) . ?
C33 H33 0.9300 . ?
Cl1A C14A 1.745(5) . ?
Cl2A C17A 1.748(6) . ?
S1A C27A 1.665(4) . ?
O1A C12A 1.259(5) . ?
N1A H1A 0.8600 . ?
N1A C3A 1.336(6) . ?
N1A C19A 1.445(6) . ?
N2A C3A 1.372(5) . ?
N2A C4A 1.414(5) . ?
N2A C20A 1.477(6) . ?
N3A H3A 0.8600 . ?
N3A C27A 1.337(6) . ?
N3A C28A 1.437(5) . ?
C1A H1AA 0.9800 . ?
C1A C2A 1.513(6) . ?
C1A C5A 1.529(6) . ?
C1A C6A 1.515(6) . ?
C2A C3A 1.385(6) . ?
C2A C12A 1.409(6) . ?
C4A C5A 1.343(6) . ?
C4A C21A 1.487(6) . ?
C5A C27A 1.491(6) . ?
C6A C7A 1.382(7) . ?
C6A C11A 1.398(6) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.406(7) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.381(8) . ?
C8A Cl3A 1.718(7) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.354(9) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.384(8) . ?
C10A Cl3B 1.720(10) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.520(6) . ?
C13A C14A 1.389(7) . ?
C13A C18A 1.387(7) . ?
C14A C15A 1.385(7) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.367(8) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.374(8) . ?
C17A C18A 1.387(7) . ?
C18A H18A 0.9300 . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C19A C20A 1.523(7) . ?
C20A H20A 0.9700 . ?
C20A H20B 0.9700 . ?
C21A C22A 1.391(6) . ?
C21A C26A 1.393(6) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.371(7) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.390(7) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.374(7) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.389(6) . ?
C26A H26A 0.9300 . ?
C28A C29A 1.378(8) . ?
C28A C33A 1.375(7) . ?
C28A C29B 1.365(8) . ?
C28A C33B 1.393(9) . ?
C29A H29A 0.9300 . ?
C29A C30A 1.377(8) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.384(9) . ?
C31A H31A 0.9300 . ?
C31A H31B 0.9300 . ?
C31A C32A 1.365(8) . ?
C31A C30B 1.361(9) . ?
C31A C32B 1.412(9) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.378(8) . ?
C33A H33A 0.9300 . ?
O2 H2 0.8200 . ?
O2 C35 1.409(7) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 C35 1.517(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C30B H30B 0.9300 . ?
C30B C29B 1.370(9) . ?
C29B H29B 0.9300 . ?
C32B H32B 0.9300 . ?
C32B C33B 1.402(9) . ?
C33B H33B 0.9300 . ?

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
C3 N1 H1 124.8 . . ?
C3 N1 C19 110.3(6) . . ?
C19 N1 H1 124.8 . . ?
C3 N2 C4 119.8(4) . . ?
C3 N2 C20 109.9(4) . . ?
C4 N2 C20 125.4(4) . . ?
C27 N3 H3 117.5 . . ?
C27 N3 C28 125.0(4) . . ?
C28 N3 H3 117.5 . . ?
C2 C1 H1B 107.1 . . ?
C2 C1 C5 111.8(4) . . ?
C2 C1 C6 114.2(4) . . ?
C5 C1 H1B 107.1 . . ?
C5 C1 C6 109.1(4) . . ?
C6 C1 H1B 107.1 . . ?
C3 C2 C1 117.8(5) . . ?
C3 C2 C12 120.4(5) . . ?
C12 C2 C1 121.7(5) . . ?
N1 C3 N2 109.8(5) . . ?
N1 C3 C2 126.2(6) . . ?
N2 C3 C2 124.0(5) . . ?
N2 C4 C21 116.4(4) . . ?
C5 C4 N2 120.0(4) . . ?
C5 C4 C21 123.6(4) . . ?
C4 C5 C1 123.3(4) . . ?
C4 C5 C27 121.1(4) . . ?
C27 C5 C1 115.6(4) . . ?
C7 C6 C1 120.3(5) . . ?
C7 C6 C11 118.9(5) . . ?
C11 C6 C1 120.8(5) . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.7(6) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 Cl3 120.2(6) . . ?
C7 C8 C9 120.2(6) . . ?
C9 C8 Cl3 119.6(5) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.9(6) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.3(7) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 H11 120.0 . . ?
C10 C11 C6 119.9(6) . . ?
C10 C11 H11 120.0 . . ?
O1 C12 C2 124.9(7) . . ?
O1 C12 C13 115.4(6) . . ?
C2 C12 C13 119.5(5) . . ?
C14 C13 C12 125.4(7) . . ?
C14 C13 C18 120.7(7) . . ?
C18 C13 C12 113.9(7) . . ?
C13 C14 Cl1 122.7(7) . . ?
C13 C14 C15 119.1(7) . . ?
C15 C14 Cl1 118.2(7) . . ?
C14 C15 H15 121.5 . . ?
C16 C15 C14 117.0(8) . . ?
C16 C15 H15 121.5 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.1(8) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 Cl2 119.9(7) . . ?
C18 C17 Cl2 114.9(8) . . ?
C18 C17 C16 125.2(9) . . ?
C13 C18 H18 121.6 . . ?
C17 C18 C13 116.8(9) . . ?
C17 C18 H18 121.6 . . ?
N1 C19 H19C 111.3 . . ?
N1 C19 H19D 111.3 . . ?
N1 C19 C20 102.4(5) . . ?
H19C C19 H19D 109.2 . . ?
C20 C19 H19C 111.3 . . ?
C20 C19 H19D 111.3 . . ?
N2 C20 C19 101.7(5) . . ?
N2 C20 H20C 111.4 . . ?
N2 C20 H20D 111.4 . . ?
C19 C20 H20C 111.4 . . ?
C19 C20 H20D 111.4 . . ?
H20C C20 H20D 109.3 . . ?
C22 C21 C4 119.7(4) . . ?
C22 C21 C26 118.7(4) . . ?
C26 C21 C4 121.5(4) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(5) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 119.9(5) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(5) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.7(5) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.3(5) . . ?
C25 C26 H26 119.9 . . ?
N3 C27 S1 124.4(3) . . ?
N3 C27 C5 115.1(4) . . ?
C5 C27 S1 120.5(3) . . ?
C29 C28 N3 119.7(4) . . ?
C33 C28 N3 119.6(4) . . ?
C33 C28 C29 120.6(4) . . ?
C28 C29 H29 120.5 . . ?
C28 C29 C30 119.0(5) . . ?
C30 C29 H29 120.5 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.7(4) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.7(5) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.1(5) . . ?
C33 C32 H32 120.0 . . ?
C28 C33 C32 119.9(4) . . ?
C28 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C3A N1A H1A 123.6 . . ?
C3A N1A C19A 112.8(4) . . ?
C19A N1A H1A 123.6 . . ?
C3A N2A C4A 120.6(3) . . ?
C3A N2A C20A 110.4(3) . . ?
C4A N2A C20A 123.9(4) . . ?
C27A N3A H3A 117.1 . . ?
C27A N3A C28A 125.7(4) . . ?
C28A N3A H3A 117.1 . . ?
C2A C1A H1AA 107.7 . . ?
C2A C1A C5A 111.6(3) . . ?
C2A C1A C6A 113.6(3) . . ?
C5A C1A H1AA 107.7 . . ?
C6A C1A H1AA 107.7 . . ?
C6A C1A C5A 108.2(3) . . ?
C3A C2A C1A 118.7(4) . . ?
C3A C2A C12A 118.8(4) . . ?
C12A C2A C1A 122.5(4) . . ?
N1A C3A N2A 109.2(4) . . ?
N1A C3A C2A 128.1(4) . . ?
N2A C3A C2A 122.6(4) . . ?
N2A C4A C21A 114.2(3) . . ?
C5A C4A N2A 119.6(4) . . ?
C5A C4A C21A 126.2(4) . . ?
C4A C5A C1A 122.1(4) . . ?
C4A C5A C27A 121.6(4) . . ?
C27A C5A C1A 116.3(3) . . ?
C7A C6A C1A 120.3(4) . . ?
C7A C6A C11A 118.5(5) . . ?
C11A C6A C1A 121.2(4) . . ?
C6A C7A H7A 119.9 . . ?
C6A C7A C8A 120.2(5) . . ?
C8A C7A H7A 119.9 . . ?
C7A C8A H8A 119.7 . . ?
C7A C8A Cl3A 119.7(4) . . ?
C9A C8A C7A 120.6(6) . . ?
C9A C8A H8A 119.7 . . ?
C9A C8A Cl3A 119.6(5) . . ?
C8A C9A H9A 120.7 . . ?
C10A C9A C8A 118.7(5) . . ?
C10A C9A H9A 120.7 . . ?
C9A C10A H10A 118.9 . . ?
C9A C10A C11A 122.2(5) . . ?
C9A C10A Cl3B 115.6(7) . . ?
C11A C10A H10A 118.9 . . ?
C11A C10A Cl3B 121.8(7) . . ?
C6A C11A H11A 120.1 . . ?
C10A C11A C6A 119.8(5) . . ?
C10A C11A H11A 120.1 . . ?
O1A C12A C2A 124.7(4) . . ?
O1A C12A C13A 117.7(4) . . ?
C2A C12A C13A 117.6(4) . . ?
C14A C13A C12A 122.0(4) . . ?
C18A C13A C12A 119.5(4) . . ?
C18A C13A C14A 118.5(4) . . ?
C13A C14A Cl1A 119.5(4) . . ?
C15A C14A Cl1A 119.1(4) . . ?
C15A C14A C13A 121.4(5) . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A C14A 119.9(5) . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A H16A 120.4 . . ?
C15A C16A C17A 119.1(5) . . ?
C17A C16A H16A 120.4 . . ?
C16A C17A Cl2A 119.6(4) . . ?
C16A C17A C18A 121.9(5) . . ?
C18A C17A Cl2A 118.5(4) . . ?
C13A C18A H18A 120.4 . . ?
C17A C18A C13A 119.2(5) . . ?
C17A C18A H18A 120.4 . . ?
N1A C19A H19A 111.0 . . ?
N1A C19A H19B 111.0 . . ?
N1A C19A C20A 103.8(4) . . ?
H19A C19A H19B 109.0 . . ?
C20A C19A H19A 111.0 . . ?
C20A C19A H19B 111.0 . . ?
N2A C20A C19A 103.1(4) . . ?
N2A C20A H20A 111.1 . . ?
N2A C20A H20B 111.1 . . ?
C19A C20A H20A 111.1 . . ?
C19A C20A H20B 111.1 . . ?
H20A C20A H20B 109.1 . . ?
C22A C21A C4A 120.1(4) . . ?
C22A C21A C26A 119.1(4) . . ?
C26A C21A C4A 120.8(4) . . ?
C21A C22A H22A 119.7 . . ?
C23A C22A C21A 120.7(5) . . ?
C23A C22A H22A 119.7 . . ?
C22A C23A H23A 119.9 . . ?
C22A C23A C24A 120.2(5) . . ?
C24A C23A H23A 119.9 . . ?
C23A C24A H24A 120.2 . . ?
C25A C24A C23A 119.6(4) . . ?
C25A C24A H24A 120.2 . . ?
C24A C25A H25A 119.7 . . ?
C24A C25A C26A 120.6(4) . . ?
C26A C25A H25A 119.7 . . ?
C21A C26A H26A 120.1 . . ?
C25A C26A C21A 119.8(4) . . ?
C25A C26A H26A 120.1 . . ?
N3A C27A S1A 124.2(3) . . ?
N3A C27A C5A 115.6(4) . . ?
C5A C27A S1A 120.2(3) . . ?
C29A C28A N3A 118.9(6) . . ?
C33A C28A N3A 121.2(5) . . ?
C33A C28A C29A 119.8(6) . . ?
C29B C28A N3A 122.8(7) . . ?
C29B C28A C33B 120.2(8) . . ?
C33B C28A N3A 116.3(6) . . ?
C28A C29A H29A 120.8 . . ?
C30A C29A C28A 118.3(9) . . ?
C30A C29A H29A 120.8 . . ?
C29A C30A H30A 119.0 . . ?
C29A C30A C31A 121.9(10) . . ?
C31A C30A H30A 119.0 . . ?
C30A C31A H31A 120.5 . . ?
C32A C31A C30A 118.9(7) . . ?
C32A C31A H31A 120.5 . . ?
C30B C31A H31B 120.2 . . ?
C30B C31A C32B 119.5(9) . . ?
C32B C31A H31B 120.2 . . ?
C31A C32A H32A 120.3 . . ?
C31A C32A C33A 119.4(8) . . ?
C33A C32A H32A 120.3 . . ?
C28A C33A C32A 121.2(7) . . ?
C28A C33A H33A 119.4 . . ?
C32A C33A H33A 119.4 . . ?
C35 O2 H2 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
O2 C35 C34 115.6(5) . . ?
O2 C35 H35A 108.4 . . ?
O2 C35 H35B 108.4 . . ?
C34 C35 H35A 108.4 . . ?
C34 C35 H35B 108.4 . . ?
H35A C35 H35B 107.4 . . ?
C31A C30B H30B 120.7 . . ?
C31A C30B C29B 118.5(12) . . ?
C29B C30B H30B 120.7 . . ?
C28A C29B C30B 122.8(12) . . ?
C28A C29B H29B 118.6 . . ?
C30B C29B H29B 118.6 . . ?
C31A C32B H32B 119.5 . . ?
C33B C32B C31A 121.1(11) . . ?
C33B C32B H32B 119.5 . . ?
C28A C33B C32B 116.9(11) . . ?
C28A C33B H33B 121.6 . . ?
C32B C33B H33B 121.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O1 0.86 2.16 2.702(9) 120.8 .
N3 H3 O2 0.86 2.01 2.812(5) 155.5 .
N1A H1A O1A 0.86 2.13 2.672(5) 120.5 .
O2 H2 O1A 0.82 1.99 2.809(5) 174.6 2_665

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
Cl1 C14 C15 C16 178.5(6) . . . . ?
Cl2 C17 C18 C13 176.4(5) . . . . ?
Cl3 C8 C9 C10 179.7(6) . . . . ?
O1 C12 C13 C14 103.3(9) . . . . ?
O1 C12 C13 C18 -76.7(9) . . . . ?
N1 C19 C20 N2 -23.2(7) . . . . ?
N2 C4 C5 C1 -0.9(7) . . . . ?
N2 C4 C5 C27 179.0(4) . . . . ?
N2 C4 C21 C22 -113.2(5) . . . . ?
N2 C4 C21 C26 68.5(6) . . . . ?
N3 C28 C29 C30 -174.3(5) . . . . ?
N3 C28 C33 C32 173.9(4) . . . . ?
C1 C2 C3 N1 -179.8(6) . . . . ?
C1 C2 C3 N2 2.6(9) . . . . ?
C1 C2 C12 O1 -178.3(8) . . . . ?
C1 C2 C12 C13 6.8(11) . . . . ?
C1 C5 C27 S1 61.0(5) . . . . ?
C1 C5 C27 N3 -117.7(4) . . . . ?
C1 C6 C7 C8 -178.5(4) . . . . ?
C1 C6 C11 C10 179.3(6) . . . . ?
C2 C1 C5 C4 15.1(7) . . . . ?
C2 C1 C5 C27 -164.7(4) . . . . ?
C2 C1 C6 C7 123.1(5) . . . . ?
C2 C1 C6 C11 -57.9(6) . . . . ?
C2 C12 C13 C14 -81.3(9) . . . . ?
C2 C12 C13 C18 98.7(8) . . . . ?
C3 N1 C19 C20 20.4(8) . . . . ?
C3 N2 C4 C5 -14.1(7) . . . . ?
C3 N2 C4 C21 164.3(5) . . . . ?
C3 N2 C20 C19 20.2(7) . . . . ?
C3 C2 C12 O1 5.0(13) . . . . ?
C3 C2 C12 C13 -169.9(7) . . . . ?
C4 N2 C3 N1 -164.7(5) . . . . ?
C4 N2 C3 C2 13.2(9) . . . . ?
C4 N2 C20 C19 175.1(5) . . . . ?
C4 C5 C27 S1 -118.8(4) . . . . ?
C4 C5 C27 N3 62.5(6) . . . . ?
C4 C21 C22 C23 -177.6(4) . . . . ?
C4 C21 C26 C25 178.4(4) . . . . ?
C5 C1 C2 C3 -15.5(7) . . . . ?
C5 C1 C2 C12 167.7(6) . . . . ?
C5 C1 C6 C7 -111.1(5) . . . . ?
C5 C1 C6 C11 68.0(6) . . . . ?
C5 C4 C21 C22 65.1(6) . . . . ?
C5 C4 C21 C26 -113.2(5) . . . . ?
C6 C1 C2 C3 109.0(6) . . . . ?
C6 C1 C2 C12 -67.8(8) . . . . ?
C6 C1 C5 C4 -112.1(5) . . . . ?
C6 C1 C5 C27 68.0(5) . . . . ?
C6 C7 C8 Cl3 178.0(4) . . . . ?
C6 C7 C8 C9 -1.0(8) . . . . ?
C7 C6 C11 C10 -1.7(9) . . . . ?
C7 C8 C9 C10 -1.3(10) . . . . ?
C8 C9 C10 C11 2.1(11) . . . . ?
C9 C10 C11 C6 -0.7(11) . . . . ?
C11 C6 C7 C8 2.5(7) . . . . ?
C12 C2 C3 N1 -2.9(11) . . . . ?
C12 C2 C3 N2 179.4(6) . . . . ?
C12 C13 C14 Cl1 -2.0(9) . . . . ?
C12 C13 C14 C15 177.0(6) . . . . ?
C12 C13 C18 C17 -176.2(6) . . . . ?
C13 C14 C15 C16 -0.5(11) . . . . ?
C14 C13 C18 C17 3.8(9) . . . . ?
C14 C15 C16 C17 3.5(12) . . . . ?
C15 C16 C17 Cl2 -179.9(6) . . . . ?
C15 C16 C17 C18 -2.9(14) . . . . ?
C16 C17 C18 C13 -0.8(12) . . . . ?
C18 C13 C14 Cl1 178.0(5) . . . . ?
C18 C13 C14 C15 -3.1(9) . . . . ?
C19 N1 C3 N2 -8.3(8) . . . . ?
C19 N1 C3 C2 173.8(7) . . . . ?
C20 N2 C3 N1 -8.2(7) . . . . ?
C20 N2 C3 C2 169.8(6) . . . . ?
C20 N2 C4 C5 -166.7(5) . . . . ?
C20 N2 C4 C21 11.6(7) . . . . ?
C21 C4 C5 C1 -179.1(4) . . . . ?
C21 C4 C5 C27 0.8(7) . . . . ?
C21 C22 C23 C24 -1.3(7) . . . . ?
C22 C21 C26 C25 0.0(7) . . . . ?
C22 C23 C24 C25 0.9(7) . . . . ?
C23 C24 C25 C26 -0.1(8) . . . . ?
C24 C25 C26 C21 -0.4(7) . . . . ?
C26 C21 C22 C23 0.8(7) . . . . ?
C27 N3 C28 C29 -96.9(5) . . . . ?
C27 N3 C28 C33 86.2(6) . . . . ?
C28 N3 C27 S1 9.4(6) . . . . ?
C28 N3 C27 C5 -172.0(4) . . . . ?
C28 C29 C30 C31 -0.5(8) . . . . ?
C29 C28 C33 C32 -3.0(7) . . . . ?
C29 C30 C31 C32 -1.1(9) . . . . ?
C30 C31 C32 C33 0.7(8) . . . . ?
C31 C32 C33 C28 1.4(8) . . . . ?
C33 C28 C29 C30 2.5(8) . . . . ?
Cl1A C14A C15A C16A -179.1(4) . . . . ?
Cl2A C17A C18A C13A -178.6(4) . . . . ?
O1A C12A C13A C14A -93.7(5) . . . . ?
O1A C12A C13A C18A 88.1(5) . . . . ?
N1A C19A C20A N2A 4.4(6) . . . . ?
N2A C4A C5A C1A 5.7(6) . . . . ?
N2A C4A C5A C27A -175.4(4) . . . . ?
N2A C4A C21A C22A -73.0(5) . . . . ?
N2A C4A C21A C26A 108.0(5) . . . . ?
N3A C28A C29A C30A 177.5(9) . . . . ?
N3A C28A C33A C32A -179.8(9) . . . . ?
N3A C28A C29B C30B 175.5(11) . . . . ?
N3A C28A C33B C32B -179.4(12) . . . . ?
C1A C2A C3A N1A 178.6(4) . . . . ?
C1A C2A C3A N2A -4.9(6) . . . . ?
C1A C2A C12A O1A -177.0(4) . . . . ?
C1A C2A C12A C13A 3.5(6) . . . . ?
C1A C5A C27A S1A -52.5(5) . . . . ?
C1A C5A C27A N3A 128.6(4) . . . . ?
C1A C6A C7A C8A 179.6(5) . . . . ?
C1A C6A C11A C10A 179.1(4) . . . . ?
C2A C1A C5A C4A -21.1(6) . . . . ?
C2A C1A C5A C27A 159.9(4) . . . . ?
C2A C1A C6A C7A 61.0(5) . . . . ?
C2A C1A C6A C11A -119.7(4) . . . . ?
C2A C12A C13A C14A 85.8(5) . . . . ?
C2A C12A C13A C18A -92.4(5) . . . . ?
C3A N1A C19A C20A 0.4(6) . . . . ?
C3A N2A C4A C5A 12.2(6) . . . . ?
C3A N2A C4A C21A -166.2(4) . . . . ?
C3A N2A C20A C19A -8.0(5) . . . . ?
C3A C2A C12A O1A 4.8(7) . . . . ?
C3A C2A C12A C13A -174.7(4) . . . . ?
C4A N2A C3A N1A 164.4(4) . . . . ?
C4A N2A C3A C2A -12.7(6) . . . . ?
C4A N2A C20A C19A -162.7(4) . . . . ?
C4A C5A C27A S1A 128.5(4) . . . . ?
C4A C5A C27A N3A -50.3(6) . . . . ?
C4A C21A C22A C23A -179.2(4) . . . . ?
C4A C21A C26A C25A 179.5(4) . . . . ?
C5A C1A C2A C3A 20.2(5) . . . . ?
C5A C1A C2A C12A -157.9(4) . . . . ?
C5A C1A C6A C7A -63.6(5) . . . . ?
C5A C1A C6A C11A 115.7(4) . . . . ?
C5A C4A C21A C22A 108.8(5) . . . . ?
C5A C4A C21A C26A -70.3(6) . . . . ?
C6A C1A C2A C3A -102.4(5) . . . . ?
C6A C1A C2A C12A 79.5(5) . . . . ?
C6A C1A C5A C4A 104.6(5) . . . . ?
C6A C1A C5A C27A -74.4(5) . . . . ?
C6A C7A C8A C9A 0.1(9) . . . . ?
C6A C7A C8A Cl3A 176.4(4) . . . . ?
C7A C6A C11A C10A -1.6(7) . . . . ?
C7A C8A C9A C10A 0.8(9) . . . . ?
C8A C9A C10A C11A -2.2(9) . . . . ?
C8A C9A C10A Cl3B 171.0(8) . . . . ?
C9A C10A C11A C6A 2.6(8) . . . . ?
C11A C6A C7A C8A 0.3(7) . . . . ?
C12A C2A C3A N1A -3.1(7) . . . . ?
C12A C2A C3A N2A 173.3(4) . . . . ?
C12A C13A C14A Cl1A 2.5(6) . . . . ?
C12A C13A C14A C15A -177.1(4) . . . . ?
C12A C13A C18A C17A 176.7(4) . . . . ?
C13A C14A C15A C16A 0.5(7) . . . . ?
C14A C13A C18A C17A -1.5(7) . . . . ?
C14A C15A C16A C17A -1.7(8) . . . . ?
C15A C16A C17A Cl2A -179.8(4) . . . . ?
C15A C16A C17A C18A 1.3(8) . . . . ?
C16A C17A C18A C13A 0.3(7) . . . . ?
C18A C13A C14A Cl1A -179.3(3) . . . . ?
C18A C13A C14A C15A 1.2(7) . . . . ?
C19A N1A C3A N2A -5.7(6) . . . . ?
C19A N1A C3A C2A 171.2(5) . . . . ?
C20A N2A C3A N1A 8.7(5) . . . . ?
C20A N2A C3A C2A -168.3(4) . . . . ?
C20A N2A C4A C5A 164.5(4) . . . . ?
C20A N2A C4A C21A -13.9(6) . . . . ?
C21A C4A C5A C1A -176.1(4) . . . . ?
C21A C4A C5A C27A 2.8(7) . . . . ?
C21A C22A C23A C24A 0.0(8) . . . . ?
C22A C21A C26A C25A 0.4(7) . . . . ?
C22A C23A C24A C25A -0.2(8) . . . . ?
C23A C24A C25A C26A 0.5(7) . . . . ?
C24A C25A C26A C21A -0.6(7) . . . . ?
C26A C21A C22A C23A -0.1(7) . . . . ?
C27A N3A C28A C29A 90.6(8) . . . . ?
C27A N3A C28A C33A -88.7(8) . . . . ?
C27A N3A C28A C29B 61.2(10) . . . . ?
C27A N3A C28A C33B -128.3(10) . . . . ?
C28A N3A C27A S1A -9.7(6) . . . . ?
C28A N3A C27A C5A 169.1(4) . . . . ?
C28A C29A C30A C31A -0.2(18) . . . . ?
C29A C28A C33A C32A 1.0(16) . . . . ?
C29A C28A C29B C30B 86(2) . . . . ?
C29A C28A C33B C32B -36.1(19) . . . . ?
C29A C30A C31A C32A 5.9(17) . . . . ?
C29A C30A C31A C30B 87(2) . . . . ?
C29A C30A C31A C32B -31.7(16) . . . . ?
C30A C31A C32A C33A -8.1(17) . . . . ?
C30A C31A C30B C29B -81(2) . . . . ?
C30A C31A C32B C33B 30(2) . . . . ?
C31A C32A C33A C28A 4.8(18) . . . . ?
C31A C30B C29B C28A 4(2) . . . . ?
C31A C32B C33B C28A 3(2) . . . . ?
C32A C31A C30B C29B 29.2(17) . . . . ?
C32A C31A C32B C33B -82.0(18) . . . . ?
C33A C28A C29A C30A -3.3(15) . . . . ?
C33A C28A C29B C30B -31.7(17) . . . . ?
C33A C28A C33B C32B 73.1(16) . . . . ?
Cl3A C8A C9A C10A -175.5(5) . . . . ?
Cl3B C10A C11A C6A -170.1(8) . . . . ?
C30B C31A C32A C33A -33.5(16) . . . . ?
C30B C31A C32B C33B 6(2) . . . . ?
C29B C28A C29A C30A -76(2) . . . . ?
C29B C28A C33A C32A 26.9(15) . . . . ?
C29B C28A C33B C32B -9(2) . . . . ?
C32B C31A C32A C33A 76.0(14) . . . . ?
C32B C31A C30B C29B -10(2) . . . . ?
C33B C28A C29A C30A 35.3(15) . . . . ?
C33B C28A C33A C32A -87.6(15) . . . . ?
C33B C28A C29B C30B 5(2) . . . . ?

