# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 
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data_2010sot0433
_audit_block_doi                 10.5517/ccdc.csd.cc20dl01
_database_code_depnum_ccdc_archive 'CCDC 1859132'
_audit_update_record             
;
2018-07-30 deposited with the CCDC.
2018-12-06 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_PLAT234_2010sot0433         
;
PROBLEM: Large Hirshfeld Difference C65      --C66              0.26 Ang.  
RESPONSE: There is clearly a high degree of thermal motion and also static disorder in the pendant arms and TBA molecules. This has been modelled to a certain degree with split sites etc. but the data quality does not permit further modelling of more minor disorder. This has resulted in a few odd shaped thermal ellipsoids and apparent close approach of hydrogens form disordered groups.
;
_vrf_PLAT340_2010sot0433         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0162 Ang.  
RESPONSE: This was a weakly diffracting crystal (I/sigma -- 6.1).
;
_vrf_PLAT413_2010sot0433         
;
PROBLEM: Short Inter XH3 .. XHn     H66C     ..H17C             1.98 Ang.  
RESPONSE: There is clearly a high degree of thermal motion and also static disorder in the pendant arms and TBA molecules. This has been modelled to a certain degree with split sites etc. but the data quality does not permit further modelling of more minor disorder. This has resulted in a few odd shaped thermal ellipsoids and apparent close approach of hydrogens form disordered groups.
;
_database_code_CSD               10ST0433

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H81 Cl N8 S3'
_chemical_formula_weight         769.73

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'
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                   13.6678(11)
_cell_length_b                   15.9682(16)
_cell_length_c                   22.901(2)
_cell_angle_alpha                85.095(5)
_cell_angle_beta                 74.096(6)
_cell_angle_gamma                76.589(6)
_cell_volume                     4674.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    142973
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      26.73

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1696
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9291
_exptl_absorpt_correction_T_max  0.9926
_exptl_absorpt_process_details   
;
SADABS V2.10 (Sheldrick, G.M., 2003)
;

_exptl_special_details           
;
SADABS was used to perform the Absorption correction
Parameter refinement on 31251 reflections reduced R(int) from 0.2317 to 0.0949
Ratio of minimum to maximum apparent transmission:  0.493718
The given Tmin and Tmax were generated using the SHELX SIZE command
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker Nonius FR591 Rotating Anode'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_measurement_device_type  'Bruker-Nonius CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans to fill the asymmetric unit'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            50328
_diffrn_reflns_av_R_equivalents  0.1351
_diffrn_reflns_av_sigmaI/netI    0.1635
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         25.03
_reflns_number_total             15862
_reflns_number_gt                8314
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Images generated using CrystalMaker: a crystal and molecular 
structures program for Mac and Windows. CrystalMaker Software Ltd, 
Oxford, England (www.crystalmaker.com)
;
_computing_publication_material  'WINGX (Farrugia, 1998)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 
 One of the receptor molecule arms is modelled as disordered over 2 
 positions. Thermal parameter and geometric restraints were applied. This 
 disorder is responsible for a close contact H66C..H17C = 1.98 A and a 
 large Hirshfeld difference C65--C66 = 0.26 A. It was evident that the 
 data/crystal quality did not permit in finer detail disorder to be 
 modelled.
;

_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)+(0.0428P)²+48.5338P] 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         15862
_refine_ls_number_parameters     911
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.2553
_refine_ls_R_factor_gt           0.1510
_refine_ls_wR_factor_ref         0.3310
_refine_ls_wR_factor_gt          0.2726
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.73585(19) 0.22778(18) 0.74785(12) 0.0475(7) Uani 1 1 d . . .
S2 S 0.50996(19) 0.68768(18) 0.96553(12) 0.0460(7) Uani 1 1 d . . .
S3 S 1.1378(2) 0.5244(2) 0.89430(13) 0.0560(8) Uani 1 1 d . . .
N1 N 0.7563(6) 0.3895(5) 0.7223(4) 0.047(2) Uani 1 1 d . . .
H1 H 0.7629 0.4384 0.7341 0.056 Uiso 1 1 calc R . .
N2 N 0.7709(6) 0.3426(5) 0.8149(3) 0.044(2) Uani 1 1 d . . .
H2 H 0.7716 0.3962 0.8207 0.052 Uiso 1 1 calc R . .
N3 N 0.6624(6) 0.6788(5) 0.8637(4) 0.045(2) Uani 1 1 d . . .
H3 H 0.7196 0.6492 0.8397 0.054 Uiso 1 1 calc R . .
N4 N 0.6726(6) 0.5602(5) 0.9232(3) 0.0367(19) Uani 1 1 d . . .
H4 H 0.7324 0.5417 0.8965 0.044 Uiso 1 1 calc R . .
N5 N 1.0205(6) 0.5806(6) 0.8180(4) 0.055(2) Uani 1 1 d . . .
H5 H 0.9606 0.5877 0.8088 0.066 Uiso 1 1 calc R A 1
N6 N 0.9670(5) 0.4781(5) 0.8856(3) 0.040(2) Uani 1 1 d . . .
H6 H 0.9185 0.4807 0.8666 0.048 Uiso 1 1 calc R B .
N7 N 0.7988(5) 0.3877(5) 0.9321(3) 0.0349(18) Uani 1 1 d . B .
C1 C 0.5572(10) 0.5341(9) 0.6631(6) 0.081(4) Uani 1 1 d . . .
H1A H 0.5551 0.5164 0.6236 0.122 Uiso 1 1 calc R . .
H1B H 0.5051 0.5875 0.6748 0.122 Uiso 1 1 calc R . .
H1C H 0.5420 0.4888 0.6937 0.122 Uiso 1 1 calc R . .
C2 C 0.6668(10) 0.5491(9) 0.6586(6) 0.078(4) Uani 1 1 d . . .
H2A H 0.6728 0.5567 0.6999 0.093 Uiso 1 1 calc R . .
H2B H 0.6760 0.6026 0.6346 0.093 Uiso 1 1 calc R . .
C3 C 0.7536(10) 0.4729(9) 0.6285(5) 0.074(4) Uani 1 1 d . . .
H3A H 0.7508 0.4692 0.5861 0.089 Uiso 1 1 calc R . .
H3B H 0.8220 0.4853 0.6270 0.089 Uiso 1 1 calc R . .
C4 C 0.7477(10) 0.3870(7) 0.6597(5) 0.063(3) Uani 1 1 d . . .
H4A H 0.6806 0.3727 0.6605 0.075 Uiso 1 1 calc R . .
H4B H 0.8049 0.3418 0.6371 0.075 Uiso 1 1 calc R . .
C5 C 0.7548(6) 0.3245(7) 0.7622(5) 0.041(2) Uani 1 1 d . . .
C6 C 0.7869(7) 0.2797(7) 0.8622(4) 0.046(3) Uani 1 1 d . . .
H6A H 0.8623 0.2533 0.8545 0.055 Uiso 1 1 calc R . .
H6B H 0.7502 0.2335 0.8611 0.055 Uiso 1 1 calc R . .
C7 C 0.7479(7) 0.3186(6) 0.9253(4) 0.040(2) Uani 1 1 d . . .
H7A H 0.6718 0.3419 0.9338 0.048 Uiso 1 1 calc R . .
H7B H 0.7599 0.2723 0.9558 0.048 Uiso 1 1 calc R . .
C8 C 0.8577(9) 0.8750(8) 0.8236(6) 0.072(4) Uani 1 1 d D . .
H8A H 0.8342 0.9228 0.7974 0.108 Uiso 1 1 calc R . .
H8B H 0.9327 0.8526 0.8079 0.108 Uiso 1 1 calc R . .
H8C H 0.8432 0.8955 0.8649 0.108 Uiso 1 1 calc R . .
C9 C 0.8001(8) 0.8041(7) 0.8247(5) 0.057(3) Uani 1 1 d D . .
H9A H 0.8304 0.7534 0.8472 0.068 Uiso 1 1 calc R . .
H9B H 0.8114 0.7866 0.7825 0.068 Uiso 1 1 calc R . .
C10 C 0.6835(8) 0.8295(6) 0.8538(5) 0.049(3) Uani 1 1 d D . .
H10A H 0.6716 0.8353 0.8981 0.059 Uiso 1 1 calc R . .
H10B H 0.6553 0.8863 0.8370 0.059 Uiso 1 1 calc R . .
C11 C 0.6247(7) 0.7648(7) 0.8435(5) 0.051(3) Uani 1 1 d D . .
H11A H 0.5501 0.7838 0.8650 0.061 Uiso 1 1 calc R . .
H11B H 0.6296 0.7642 0.7996 0.061 Uiso 1 1 calc R . .
C12 C 0.6207(7) 0.6390(7) 0.9146(4) 0.038(2) Uani 1 1 d . . .
C13 C 0.6403(7) 0.5023(6) 0.9721(4) 0.041(2) Uani 1 1 d . . .
H13A H 0.5936 0.4705 0.9614 0.049 Uiso 1 1 calc R . .
H13B H 0.6008 0.5354 1.0090 0.049 Uiso 1 1 calc R . .
C14 C 0.7344(7) 0.4384(6) 0.9850(4) 0.040(2) Uani 1 1 d . . .
H14A H 0.7778 0.4704 0.9986 0.048 Uiso 1 1 calc R . .
H14B H 0.7097 0.3987 1.0185 0.048 Uiso 1 1 calc R . .
C15A C 1.186(2) 0.5216(16) 0.6245(9) 0.106(8) Uani 0.708(14) 1 d PDU B 1
H15A H 1.2558 0.5339 0.6142 0.160 Uiso 0.708(14) 1 calc PR B 1
H15B H 1.1579 0.5332 0.5889 0.160 Uiso 0.708(14) 1 calc PR B 1
H15C H 1.1900 0.4609 0.6372 0.160 Uiso 0.708(14) 1 calc PR B 1
C16A C 1.1141(16) 0.5791(15) 0.6767(8) 0.072(6) Uani 0.708(14) 1 d PDU B 1
H16A H 1.0947 0.6386 0.6609 0.086 Uiso 0.708(14) 1 calc PR B 1
H16B H 1.0494 0.5576 0.6937 0.086 Uiso 0.708(14) 1 calc PR B 1
C17A C 1.1689(12) 0.5792(11) 0.7268(7) 0.069(5) Uani 0.708(14) 1 d PDU B 1
H17A H 1.1961 0.5191 0.7387 0.083 Uiso 0.708(14) 1 calc PR B 1
H17B H 1.2290 0.6070 0.7108 0.083 Uiso 0.708(14) 1 calc PR B 1
C18A C 1.0968(16) 0.6263(13) 0.7823(7) 0.060(5) Uani 0.708(14) 1 d PDU B 1
H18A H 1.1392 0.6376 0.8083 0.071 Uiso 0.708(14) 1 calc PR B 1
H18B H 1.0601 0.6826 0.7691 0.071 Uiso 0.708(14) 1 calc PR B 1
C15B C 1.150(6) 0.567(4) 0.6258(18) 0.106(8) Uani 0.292(14) 1 d PDU B 2
H15D H 1.0811 0.5758 0.6181 0.160 Uiso 0.292(14) 1 calc PR B 2
H15E H 1.1918 0.5106 0.6108 0.160 Uiso 0.292(14) 1 calc PR B 2
H15F H 1.1849 0.6123 0.6048 0.160 Uiso 0.292(14) 1 calc PR B 2
C16B C 1.137(5) 0.570(3) 0.6935(19) 0.072(6) Uani 0.292(14) 1 d PDU B 2
H16C H 1.2072 0.5631 0.7005 0.086 Uiso 0.292(14) 1 calc PR B 2
H16D H 1.1080 0.5208 0.7138 0.086 Uiso 0.292(14) 1 calc PR B 2
C17B C 1.068(3) 0.653(2) 0.7230(16) 0.069(5) Uani 0.292(14) 1 d PDU B 2
H17C H 1.0926 0.7025 0.6999 0.083 Uiso 0.292(14) 1 calc PR B 2
H17D H 0.9961 0.6564 0.7203 0.083 Uiso 0.292(14) 1 calc PR B 2
C18B C 1.066(5) 0.659(3) 0.7889(17) 0.060(5) Uani 0.292(14) 1 d PDU B 2
H18C H 1.0203 0.7138 0.8064 0.071 Uiso 0.292(14) 1 calc PR B 2
H18D H 1.1367 0.6544 0.7938 0.071 Uiso 0.292(14) 1 calc PR B 2
C19 C 1.0367(8) 0.5290(7) 0.8636(5) 0.046(3) Uani 1 1 d . B .
C20 C 0.9661(7) 0.4206(7) 0.9374(4) 0.044(3) Uani 1 1 d . B .
H20A H 0.9363 0.4545 0.9749 0.052 Uiso 1 1 calc R . .
H20B H 1.0386 0.3914 0.9368 0.052 Uiso 1 1 calc R . .
C21 C 0.9032(7) 0.3530(6) 0.9390(4) 0.040(2) Uani 1 1 d . . .
H21A H 0.9415 0.3118 0.9062 0.048 Uiso 1 1 calc R B .
H21B H 0.8978 0.3205 0.9782 0.048 Uiso 1 1 calc R . .
S4 S 0.9338(2) 0.8758(2) 0.63726(13) 0.0560(8) Uani 1 1 d . . .
S5 S 0.29886(19) 1.10355(18) 0.80798(12) 0.0471(7) Uani 1 1 d . . .
S6 S 0.6698(2) 0.8216(2) 0.44724(11) 0.0517(7) Uani 1 1 d . . .
N8 N 0.8001(6) 0.7726(5) 0.6583(4) 0.046(2) Uani 1 1 d . . .
H8 H 0.7388 0.7623 0.6778 0.055 Uiso 1 1 calc R . .
N9 N 0.7300(6) 0.9073(5) 0.6928(4) 0.045(2) Uani 1 1 d . . .
H9 H 0.6736 0.8878 0.7106 0.054 Uiso 1 1 calc R . .
N10 N 0.4058(6) 0.9422(5) 0.8136(4) 0.045(2) Uani 1 1 d . . .
H10 H 0.4510 0.8974 0.7953 0.054 Uiso 1 1 calc R . .
N11 N 0.4242(6) 1.0017(5) 0.7192(4) 0.047(2) Uani 1 1 d . . .
H11 H 0.4561 0.9491 0.7071 0.056 Uiso 1 1 calc R . .
N12 N 0.5780(7) 0.7688(6) 0.5570(4) 0.057(2) Uani 1 1 d . . .
H12 H 0.5588 0.7749 0.5966 0.068 Uiso 1 1 calc R . .
N13 N 0.6317(6) 0.8928(6) 0.5551(4) 0.050(2) Uani 1 1 d . . .
H13 H 0.6022 0.8928 0.5944 0.060 Uiso 1 1 calc R . .
N14 N 0.6130(6) 1.0400(5) 0.6267(3) 0.041(2) Uani 1 1 d . . .
C22 C 0.9232(11) 0.6248(8) 0.4599(6) 0.078(4) Uani 1 1 d . . .
H22A H 0.8518 0.6188 0.4642 0.116 Uiso 1 1 calc R . .
H22B H 0.9726 0.5755 0.4381 0.116 Uiso 1 1 calc R . .
H22C H 0.9341 0.6781 0.4370 0.116 Uiso 1 1 calc R . .
C23 C 0.9402(10) 0.6281(8) 0.5225(6) 0.068(3) Uani 1 1 d . . .
H23A H 0.9339 0.5726 0.5443 0.082 Uiso 1 1 calc R . .
H23B H 1.0118 0.6358 0.5178 0.082 Uiso 1 1 calc R . .
C24 C 0.8629(8) 0.7004(7) 0.5598(5) 0.054(3) Uani 1 1 d . . .
H24A H 0.8718 0.7560 0.5388 0.065 Uiso 1 1 calc R . .
H24B H 0.7914 0.6943 0.5624 0.065 Uiso 1 1 calc R . .
C25 C 0.8745(8) 0.7025(6) 0.6232(5) 0.046(3) Uani 1 1 d . . .
H25A H 0.8651 0.6472 0.6445 0.056 Uiso 1 1 calc R . .
H25B H 0.9461 0.7085 0.6208 0.056 Uiso 1 1 calc R . .
C26 C 0.8145(8) 0.8500(7) 0.6640(4) 0.044(3) Uani 1 1 d . . .
C27 C 0.7236(8) 0.9980(7) 0.6970(4) 0.052(3) Uani 1 1 d . . .
H27A H 0.7881 1.0060 0.7054 0.063 Uiso 1 1 calc R . .
H27B H 0.6643 1.0212 0.7316 0.063 Uiso 1 1 calc R . .
C28 C 0.7096(8) 1.0477(7) 0.6402(4) 0.046(3) Uani 1 1 d . . .
H28A H 0.7075 1.1092 0.6451 0.056 Uiso 1 1 calc R . .
H28B H 0.7699 1.0259 0.6058 0.056 Uiso 1 1 calc R . .
C29 C 0.1618(10) 0.7906(10) 0.8929(7) 0.097(5) Uani 1 1 d . . .
H29A H 0.1201 0.8080 0.9338 0.145 Uiso 1 1 calc R . .
H29B H 0.1742 0.7279 0.8900 0.145 Uiso 1 1 calc R . .
H29C H 0.1243 0.8186 0.8631 0.145 Uiso 1 1 calc R . .
C30 C 0.2691(11) 0.8183(9) 0.8795(6) 0.091(5) Uani 1 1 d . . .
H30A H 0.3137 0.7790 0.9023 0.109 Uiso 1 1 calc R . .
H30B H 0.3044 0.8113 0.8357 0.109 Uiso 1 1 calc R . .
C31 C 0.2600(10) 0.9058(8) 0.8953(6) 0.070(4) Uani 1 1 d . . .
H31A H 0.2279 0.9116 0.9395 0.084 Uiso 1 1 calc R . .
H31B H 0.2121 0.9445 0.8742 0.084 Uiso 1 1 calc R . .
C32 C 0.3631(7) 0.9361(7) 0.8797(4) 0.046(3) Uani 1 1 d . . .
H32A H 0.3512 0.9932 0.8974 0.055 Uiso 1 1 calc R . .
H32B H 0.4140 0.8951 0.8975 0.055 Uiso 1 1 calc R . .
C33 C 0.3800(7) 1.0123(7) 0.7796(5) 0.043(3) Uani 1 1 d . . .
C34 C 0.4233(8) 1.0694(7) 0.6732(5) 0.056(3) Uani 1 1 d . . .
H34A H 0.3625 1.1172 0.6877 0.067 Uiso 1 1 calc R . .
H34B H 0.4161 1.0470 0.6359 0.067 Uiso 1 1 calc R . .
C35 C 0.5230(8) 1.1030(7) 0.6584(5) 0.053(3) Uani 1 1 d . . .
H35A H 0.5149 1.1561 0.6329 0.064 Uiso 1 1 calc R . .
H35B H 0.5349 1.1180 0.6966 0.064 Uiso 1 1 calc R . .
C36 C 0.3091(13) 0.6603(14) 0.4922(8) 0.137(7) Uani 1 1 d . . .
H36A H 0.2542 0.6925 0.5247 0.206 Uiso 1 1 calc R . .
H36B H 0.2898 0.6072 0.4854 0.206 Uiso 1 1 calc R . .
H36C H 0.3174 0.6956 0.4548 0.206 Uiso 1 1 calc R . .
C37 C 0.4144(11) 0.6371(10) 0.5111(6) 0.094(5) Uani 1 1 d . . .
H37A H 0.4053 0.6021 0.5493 0.112 Uiso 1 1 calc R . .
H37B H 0.4687 0.6019 0.4792 0.112 Uiso 1 1 calc R . .
C38 C 0.4504(10) 0.7159(9) 0.5202(6) 0.076(4) Uani 1 1 d . . .
H38A H 0.3980 0.7491 0.5539 0.091 Uiso 1 1 calc R . .
H38B H 0.4548 0.7527 0.4830 0.091 Uiso 1 1 calc R . .
C39 C 0.5550(9) 0.6948(8) 0.5345(5) 0.060(3) Uani 1 1 d . . .
H39A H 0.5561 0.6475 0.5654 0.072 Uiso 1 1 calc R . .
H39B H 0.6101 0.6744 0.4973 0.072 Uiso 1 1 calc R . .
C40 C 0.6255(7) 0.8288(8) 0.5237(5) 0.050(3) Uani 1 1 d . . .
C41 C 0.6828(7) 0.9623(7) 0.5299(4) 0.046(3) Uani 1 1 d . . .
H41A H 0.6880 0.9691 0.4859 0.055 Uiso 1 1 calc R . .
H41B H 0.7544 0.9487 0.5353 0.055 Uiso 1 1 calc R . .
C42 C 0.6220(8) 1.0456(7) 0.5613(5) 0.051(3) Uani 1 1 d . . .
H42A H 0.6572 1.0928 0.5430 0.061 Uiso 1 1 calc R . .
H42B H 0.5514 1.0597 0.5547 0.061 Uiso 1 1 calc R . .
N15 N 0.4100(5) 0.3061(5) 0.8617(3) 0.0388(19) Uani 1 1 d . . .
C43 C 0.4738(7) 0.2149(6) 0.8567(4) 0.043(2) Uani 1 1 d . . .
H43A H 0.5291 0.2105 0.8180 0.052 Uiso 1 1 calc R . .
H43B H 0.4281 0.1761 0.8545 0.052 Uiso 1 1 calc R . .
C44 C 0.5250(7) 0.1826(7) 0.9080(5) 0.051(3) Uani 1 1 d . . .
H44A H 0.5710 0.2209 0.9108 0.062 Uiso 1 1 calc R . .
H44B H 0.4705 0.1848 0.9469 0.062 Uiso 1 1 calc R . .
C45 C 0.5882(8) 0.0916(7) 0.8979(5) 0.055(3) Uani 1 1 d . . .
H45A H 0.6437 0.0903 0.8595 0.066 Uiso 1 1 calc R . .
H45B H 0.5424 0.0542 0.8932 0.066 Uiso 1 1 calc R . .
C46 C 0.6380(9) 0.0550(8) 0.9492(5) 0.070(4) Uani 1 1 d . . .
H46A H 0.6783 0.0944 0.9567 0.106 Uiso 1 1 calc R . .
H46B H 0.6843 -0.0012 0.9378 0.106 Uiso 1 1 calc R . .
H46C H 0.5834 0.0483 0.9862 0.106 Uiso 1 1 calc R . .
C47 C 0.3288(7) 0.3212(7) 0.9236(4) 0.045(3) Uani 1 1 d . . .
H47A H 0.3664 0.3167 0.9554 0.054 Uiso 1 1 calc R . .
H47B H 0.2873 0.3809 0.9235 0.054 Uiso 1 1 calc R . .
C48 C 0.2545(7) 0.2610(7) 0.9409(4) 0.047(3) Uani 1 1 d . . .
H48A H 0.2940 0.2005 0.9397 0.056 Uiso 1 1 calc R . .
H48B H 0.2107 0.2685 0.9121 0.056 Uiso 1 1 calc R . .
C49 C 0.1866(8) 0.2822(9) 1.0047(5) 0.067(4) Uani 1 1 d . . .
H49A H 0.1492 0.3433 1.0054 0.080 Uiso 1 1 calc R . .
H49B H 0.2316 0.2748 1.0329 0.080 Uiso 1 1 calc R . .
C50 C 0.1076(9) 0.2257(9) 1.0267(5) 0.074(4) Uani 1 1 d . . .
H50A H 0.0659 0.2298 0.9975 0.111 Uiso 1 1 calc R . .
H50B H 0.0617 0.2450 1.0663 0.111 Uiso 1 1 calc R . .
H50C H 0.1442 0.1657 1.0303 0.111 Uiso 1 1 calc R . .
C51 C 0.3512(7) 0.3214(7) 0.8126(4) 0.046(3) Uani 1 1 d . . .
H51A H 0.3144 0.2742 0.8151 0.055 Uiso 1 1 calc R . .
H51B H 0.2979 0.3758 0.8209 0.055 Uiso 1 1 calc R . .
C52 C 0.4199(8) 0.3267(7) 0.7486(4) 0.050(3) Uani 1 1 d . . .
H52A H 0.4783 0.2756 0.7411 0.060 Uiso 1 1 calc R . .
H52B H 0.4495 0.3787 0.7437 0.060 Uiso 1 1 calc R . .
C53 C 0.3556(9) 0.3308(8) 0.7028(5) 0.061(3) Uani 1 1 d . . .
H53A H 0.3356 0.2749 0.7037 0.074 Uiso 1 1 calc R . .
H53B H 0.2908 0.3757 0.7152 0.074 Uiso 1 1 calc R . .
C54 C 0.4135(9) 0.3506(8) 0.6390(5) 0.065(3) Uani 1 1 d . . .
H54A H 0.4166 0.4116 0.6352 0.097 Uiso 1 1 calc R . .
H54B H 0.3771 0.3382 0.6105 0.097 Uiso 1 1 calc R . .
H54C H 0.4844 0.3150 0.6299 0.097 Uiso 1 1 calc R . .
C55 C 0.4791(7) 0.3703(6) 0.8535(5) 0.045(3) Uani 1 1 d . . .
H55A H 0.5117 0.3620 0.8878 0.054 Uiso 1 1 calc R . .
H55B H 0.5360 0.3561 0.8159 0.054 Uiso 1 1 calc R . .
C56 C 0.4287(7) 0.4630(7) 0.8496(4) 0.045(3) Uani 1 1 d . . .
H56A H 0.3804 0.4809 0.8896 0.054 Uiso 1 1 calc R . .
H56B H 0.3872 0.4710 0.8195 0.054 Uiso 1 1 calc R . .
C57 C 0.5069(8) 0.5195(8) 0.8316(5) 0.059(3) Uani 1 1 d . . .
H57A H 0.5588 0.4986 0.7934 0.070 Uiso 1 1 calc R . .
H57B H 0.5443 0.5155 0.8635 0.070 Uiso 1 1 calc R . .
C58 C 0.4554(8) 0.6130(7) 0.8227(5) 0.056(3) Uani 1 1 d . . .
H58A H 0.4153 0.6170 0.7926 0.084 Uiso 1 1 calc R . .
H58B H 0.5090 0.6469 0.8082 0.084 Uiso 1 1 calc R . .
H58C H 0.4086 0.6355 0.8613 0.084 Uiso 1 1 calc R . .
N16 N 0.0689(5) 1.0881(5) 0.6995(3) 0.0383(19) Uani 1 1 d . . .
C59 C -0.0052(7) 1.0771(7) 0.7605(4) 0.045(3) Uani 1 1 d . . .
H59A H -0.0715 1.1194 0.7623 0.055 Uiso 1 1 calc R . .
H59B H -0.0202 1.0191 0.7625 0.055 Uiso 1 1 calc R . .
C60 C 0.0287(8) 1.0870(7) 0.8161(4) 0.046(3) Uani 1 1 d . . .
H60A H 0.0293 1.1482 0.8197 0.055 Uiso 1 1 calc R . .
H60B H 0.1006 1.0529 0.8117 0.055 Uiso 1 1 calc R . .
C61 C -0.0422(7) 1.0577(7) 0.8732(4) 0.048(3) Uani 1 1 d . . .
H61A H -0.0326 0.9943 0.8727 0.058 Uiso 1 1 calc R . .
H61B H -0.1154 1.0835 0.8733 0.058 Uiso 1 1 calc R . .
C62 C -0.0229(9) 1.0815(8) 0.9311(5) 0.061(3) Uani 1 1 d . . .
H62A H 0.0498 1.0571 0.9311 0.091 Uiso 1 1 calc R . .
H62B H -0.0692 1.0585 0.9662 0.091 Uiso 1 1 calc R . .
H62C H -0.0370 1.1443 0.9333 0.091 Uiso 1 1 calc R . .
C63 C 0.1688(7) 1.0188(6) 0.6895(5) 0.047(3) Uani 1 1 d . . .
H63A H 0.2064 1.0268 0.7191 0.056 Uiso 1 1 calc R . .
H63B H 0.2133 1.0281 0.6484 0.056 Uiso 1 1 calc R . .
C64 C 0.1570(8) 0.9258(7) 0.6949(6) 0.069(4) Uani 1 1 d . . .
H64A H 0.1151 0.9169 0.6678 0.083 Uiso 1 1 calc R . .
H64B H 0.1205 0.9125 0.7372 0.083 Uiso 1 1 calc R . .
C65 C 0.2653(9) 0.8661(7) 0.6772(7) 0.082(4) Uani 1 1 d . . .
H65A H 0.2978 0.8760 0.6336 0.098 Uiso 1 1 calc R . .
H65B H 0.3093 0.8812 0.7008 0.098 Uiso 1 1 calc R . .
C66 C 0.2639(12) 0.7750(11) 0.6875(9) 0.126(7) Uani 1 1 d . . .
H66A H 0.2490 0.7615 0.7312 0.189 Uiso 1 1 calc R . .
H66B H 0.3319 0.7402 0.6669 0.189 Uiso 1 1 calc R . .
H66C H 0.2097 0.7620 0.6714 0.189 Uiso 1 1 calc R . .
C67 C 0.1040(6) 1.1731(6) 0.6949(4) 0.036(2) Uani 1 1 d . . .
H67A H 0.1388 1.1734 0.7275 0.043 Uiso 1 1 calc R . .
H67B H 0.1565 1.1755 0.6555 0.043 Uiso 1 1 calc R . .
C68 C 0.0191(7) 1.2528(6) 0.6996(4) 0.043(2) Uani 1 1 d . . .
H68A H -0.0391 1.2476 0.7356 0.052 Uiso 1 1 calc R . .
H68B H -0.0079 1.2593 0.6632 0.052 Uiso 1 1 calc R . .
C69 C 0.0600(8) 1.3321(7) 0.7050(5) 0.047(3) Uani 1 1 d . . .
H69A H 0.1263 1.3306 0.6734 0.057 Uiso 1 1 calc R . .
H69B H 0.0093 1.3844 0.6973 0.057 Uiso 1 1 calc R . .
C70 C 0.0779(8) 1.3381(7) 0.7662(5) 0.057(3) Uani 1 1 d . . .
H70A H 0.0120 1.3417 0.7976 0.086 Uiso 1 1 calc R . .
H70B H 0.1049 1.3897 0.7669 0.086 Uiso 1 1 calc R . .
H70C H 0.1286 1.2869 0.7739 0.086 Uiso 1 1 calc R . .
C71 C 0.0094(7) 1.0836(7) 0.6526(4) 0.046(3) Uani 1 1 d . . .
H71A H -0.0150 1.0290 0.6594 0.055 Uiso 1 1 calc R . .
H71B H -0.0530 1.1314 0.6596 0.055 Uiso 1 1 calc R . .
C72 C 0.0706(8) 1.0887(8) 0.5875(5) 0.053(3) Uani 1 1 d . . .
H72A H 0.1286 1.0374 0.5783 0.064 Uiso 1 1 calc R . .
H72B H 0.1008 1.1404 0.5808 0.064 Uiso 1 1 calc R . .
C73 C 0.0011(9) 1.0929(8) 0.5455(5) 0.063(3) Uani 1 1 d . . .
H73A H -0.0328 1.0431 0.5551 0.075 Uiso 1 1 calc R . .
H73B H 0.0454 1.0869 0.5033 0.075 Uiso 1 1 calc R . .
C74 C -0.0828(10) 1.1745(9) 0.5487(5) 0.075(4) Uani 1 1 d . . .
H74A H -0.1327 1.1776 0.5889 0.113 Uiso 1 1 calc R . .
H74B H -0.1192 1.1741 0.5174 0.113 Uiso 1 1 calc R . .
H74C H -0.0509 1.2247 0.5421 0.113 Uiso 1 1 calc R . .
Cl1 Cl 0.83090(17) 0.53169(16) 0.77955(10) 0.0415(6) Uani 1 1 d . . .
Cl2 Cl 0.54127(19) 0.80289(17) 0.69997(11) 0.0459(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C5 1.696(10) . ?
S2 C12 1.701(9) . ?
S3 C19 1.698(11) . ?
N1 C5 1.323(12) . ?
N1 C4 1.474(12) . ?
N2 C5 1.352(12) . ?
N2 C6 1.440(12) . ?
N3 C12 1.329(12) . ?
N3 C11 1.434(12) . ?
N4 C12 1.321(12) . ?
N4 C13 1.429(11) . ?
N5 C19 1.310(13) . ?
N5 C18A 1.44(2) . ?
N5 C18B 1.55(6) . ?
N6 C19 1.359(12) . ?
N6 C20 1.435(12) . ?
N7 C21 1.454(11) . ?
N7 C14 1.467(11) . ?
N7 C7 1.475(11) . ?
C1 C2 1.545(16) . ?
C2 C3 1.546(18) . ?
C3 C4 1.501(16) . ?
C6 C7 1.527(13) . ?
C8 C9 1.517(12) . ?
C9 C10 1.521(13) . ?
C10 C11 1.517(12) . ?
C13 C14 1.526(13) . ?
C15A C16A 1.537(18) . ?
C16A C17A 1.535(17) . ?
C17A C18A 1.510(16) . ?
C15B C16B 1.52(2) . ?
C16B C17B 1.52(2) . ?
C17B C18B 1.51(2) . ?
C20 C21 1.520(13) . ?
S4 C26 1.710(10) . ?
S5 C33 1.671(11) . ?
S6 C40 1.694(11) . ?
N8 C26 1.318(12) . ?
N8 C25 1.452(12) . ?
N9 C26 1.343(12) . ?
N9 C27 1.440(13) . ?
N10 C33 1.342(12) . ?
N10 C32 1.468(12) . ?
N11 C33 1.358(12) . ?
N11 C34 1.444(13) . ?
N12 C40 1.346(13) . ?
N12 C39 1.458(13) . ?
N13 C40 1.329(13) . ?
N13 C41 1.443(12) . ?
N14 C35 1.455(12) . ?
N14 C42 1.464(12) . ?
N14 C28 1.470(12) . ?
C22 C23 1.520(16) . ?
C23 C24 1.513(15) . ?
C24 C25 1.507(14) . ?
C27 C28 1.500(14) . ?
C29 C30 1.571(18) . ?
C30 C31 1.443(17) . ?
C31 C32 1.536(15) . ?
C34 C35 1.522(14) . ?
C36 C37 1.569(19) . ?
C37 C38 1.501(17) . ?
C38 C39 1.510(15) . ?
C41 C42 1.517(14) . ?
N15 C43 1.509(12) . ?
N15 C55 1.515(11) . ?
N15 C51 1.526(11) . ?
N15 C47 1.539(11) . ?
C43 C44 1.521(14) . ?
C44 C45 1.509(14) . ?
C45 C46 1.525(15) . ?
C47 C48 1.510(13) . ?
C48 C49 1.518(14) . ?
C49 C50 1.521(15) . ?
C51 C52 1.516(13) . ?
C52 C53 1.530(14) . ?
C53 C54 1.505(14) . ?
C55 C56 1.487(14) . ?
C56 C57 1.508(13) . ?
C57 C58 1.519(15) . ?
N16 C59 1.508(11) . ?
N16 C63 1.521(12) . ?
N16 C67 1.527(11) . ?
N16 C71 1.528(12) . ?
C59 C60 1.501(13) . ?
C60 C61 1.510(13) . ?
C61 C62 1.514(14) . ?
C63 C64 1.522(14) . ?
C64 C65 1.532(15) . ?
C65 C66 1.457(18) . ?
C67 C68 1.500(13) . ?
C68 C69 1.524(13) . ?
C69 C70 1.501(14) . ?
C71 C72 1.501(13) . ?
C72 C73 1.514(14) . ?
C73 C74 1.515(17) . ?

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
C5 N1 C4 125.6(8) . . ?
C5 N2 C6 124.1(8) . . ?
C12 N3 C11 127.3(8) . . ?
C12 N4 C13 125.8(8) . . ?
C19 N5 C18A 122.6(11) . . ?
C19 N5 C18B 131.8(19) . . ?
C18A N5 C18B 23(2) . . ?
C19 N6 C20 125.4(8) . . ?
C21 N7 C14 110.4(7) . . ?
C21 N7 C7 111.3(7) . . ?
C14 N7 C7 108.7(7) . . ?
C1 C2 C3 111.6(12) . . ?
C4 C3 C2 114.9(10) . . ?
N1 C4 C3 109.8(9) . . ?
N1 C5 N2 113.3(9) . . ?
N1 C5 S1 123.0(8) . . ?
N2 C5 S1 123.6(8) . . ?
N2 C6 C7 112.5(8) . . ?
N7 C7 C6 113.5(7) . . ?
C8 C9 C10 114.0(9) . . ?
C11 C10 C9 113.0(8) . . ?
N3 C11 C10 113.8(8) . . ?
N4 C12 N3 115.2(8) . . ?
N4 C12 S2 122.9(7) . . ?
N3 C12 S2 122.0(8) . . ?
N4 C13 C14 110.8(7) . . ?
N7 C14 C13 113.1(7) . . ?
C17A C16A C15A 110.4(16) . . ?
C18A C17A C16A 112.2(14) . . ?
N5 C18A C17A 114.3(15) . . ?
C15B C16B C17B 114(3) . . ?
C18B C17B C16B 114(2) . . ?
C17B C18B N5 102(3) . . ?
N5 C19 N6 115.9(9) . . ?
N5 C19 S3 123.1(8) . . ?
N6 C19 S3 121.0(8) . . ?
N6 C20 C21 112.7(8) . . ?
N7 C21 C20 114.2(8) . . ?
C26 N8 C25 126.9(8) . . ?
C26 N9 C27 125.7(9) . . ?
C33 N10 C32 123.7(8) . . ?
C33 N11 C34 125.4(9) . . ?
C40 N12 C39 127.0(9) . . ?
C40 N13 C41 125.4(8) . . ?
C35 N14 C42 110.3(8) . . ?
C35 N14 C28 112.2(8) . . ?
C42 N14 C28 111.9(7) . . ?
C24 C23 C22 112.4(10) . . ?
C25 C24 C23 113.5(9) . . ?
N8 C25 C24 112.7(8) . . ?
N8 C26 N9 116.0(9) . . ?
N8 C26 S4 122.3(8) . . ?
N9 C26 S4 121.8(8) . . ?
N9 C27 C28 112.6(8) . . ?
N14 C28 C27 111.3(8) . . ?
C31 C30 C29 113.9(11) . . ?
C30 C31 C32 115.1(11) . . ?
N10 C32 C31 110.8(8) . . ?
N10 C33 N11 113.5(9) . . ?
N10 C33 S5 123.8(8) . . ?
N11 C33 S5 122.6(8) . . ?
N11 C34 C35 111.0(9) . . ?
N14 C35 C34 112.0(9) . . ?
C38 C37 C36 112.3(14) . . ?
C37 C38 C39 112.9(12) . . ?
N12 C39 C38 112.3(10) . . ?
N13 C40 N12 115.2(9) . . ?
N13 C40 S6 124.2(8) . . ?
N12 C40 S6 120.6(9) . . ?
N13 C41 C42 110.2(8) . . ?
N14 C42 C41 112.2(9) . . ?
C43 N15 C55 111.0(7) . . ?
C43 N15 C51 108.1(7) . . ?
C55 N15 C51 109.8(7) . . ?
C43 N15 C47 111.9(7) . . ?
C55 N15 C47 108.4(7) . . ?
C51 N15 C47 107.7(7) . . ?
N15 C43 C44 115.9(8) . . ?
C45 C44 C43 111.5(8) . . ?
C44 C45 C46 113.5(9) . . ?
C48 C47 N15 116.2(8) . . ?
C47 C48 C49 108.0(9) . . ?
C48 C49 C50 112.5(10) . . ?
C52 C51 N15 114.2(7) . . ?
C51 C52 C53 109.7(8) . . ?
C54 C53 C52 112.8(9) . . ?
C56 C55 N15 117.0(8) . . ?
C55 C56 C57 112.3(8) . . ?
C56 C57 C58 111.9(9) . . ?
C59 N16 C63 111.6(8) . . ?
C59 N16 C67 111.2(7) . . ?
C63 N16 C67 105.1(6) . . ?
C59 N16 C71 105.6(7) . . ?
C63 N16 C71 111.3(7) . . ?
C67 N16 C71 112.2(7) . . ?
C60 C59 N16 117.7(8) . . ?
C59 C60 C61 112.1(8) . . ?
C60 C61 C62 113.7(9) . . ?
N16 C63 C64 116.8(8) . . ?
C63 C64 C65 109.1(9) . . ?
C66 C65 C64 113.6(11) . . ?
C68 C67 N16 115.5(7) . . ?
C67 C68 C69 110.6(8) . . ?
C70 C69 C68 112.9(8) . . ?
C72 C71 N16 115.1(7) . . ?
C71 C72 C73 110.4(8) . . ?
C72 C73 C74 115.2(10) . . ?

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 Cl1 0.88 2.37 3.199(8) 157.8 .
N2 H2 Cl1 0.88 2.50 3.288(9) 148.7 .
N3 H3 Cl1 0.88 2.39 3.220(8) 157.9 .
N4 H4 Cl1 0.88 2.65 3.408(8) 145.3 .
N5 H5 Cl1 0.88 2.43 3.226(8) 151.5 .
N6 H6 Cl1 0.88 2.58 3.388(8) 153.3 .
N8 H8 Cl2 0.88 2.54 3.331(8) 149.6 .
N9 H9 Cl2 0.88 2.57 3.343(8) 147.1 .
N10 H10 Cl2 0.88 2.60 3.404(9) 151.5 .
N11 H11 Cl2 0.88 2.35 3.213(9) 165.8 .
N12 H12 Cl2 0.88 2.38 3.247(9) 167.3 .
N13 H13 Cl2 0.88 2.73 3.516(8) 149.2 .

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.099

_iucr_refine_instruction_details 
;
TITL 2010sot0433 in P-1
CELL  0.71073  13.6678  15.9682  22.9010   85.095   74.096   76.589
ZERR     4.00   0.0011   0.0016   0.0020    0.005    0.006    0.006
LATT   1
SFAC  C    H    N    S    CL
UNIT  148  324  32   12   4
MERG   2
SHEL 7 0.84
OMIT    4   2   6
OMIT    -6  -4   7
HTAB N1  Cl1
HTAB N2  Cl1
HTAB N3  Cl1
HTAB N4  Cl1
HTAB N5  Cl1
HTAB N6  Cl1
HTAB N8  Cl2
HTAB N9  Cl2
HTAB N10 Cl2
HTAB N11 Cl2
HTAB N12 Cl2
HTAB N13 Cl2
EADP C15A C15B
EADP C16A C16B
EADP C17A C17B
EADP C18A C18B
ISOR 0.03 C15A C15B C16A C16B C17A C17B C18A C18B
FMAP   2
PLAN   25
SIZE     0.03   0.18   0.30
ACTA    55.00
L.S.   14
TEMP  -153.00
WGHT    0.042800   48.533798
FVAR       0.29345   0.70830
MOLE    1
S1    4    0.735847    0.227785    0.747850    11.00000    0.03507    0.05487 =
         0.05651   -0.01377   -0.00852   -0.01748
S2    4    0.509957    0.687682    0.965527    11.00000    0.03664    0.05351 =
         0.04402   -0.00643   -0.00907   -0.00224
S3    4    1.137775    0.524388    0.894296    11.00000    0.04051    0.07931 =
         0.05822   -0.00111   -0.01527   -0.03025
N1    3    0.756267    0.389473    0.722299    11.00000    0.06580    0.04412 =
         0.04072   -0.00429   -0.02164   -0.02352
AFIX  43
H1    2    0.762943    0.438377    0.734133    11.00000   -1.20000
AFIX   0
N2    3    0.770885    0.342614    0.814936    11.00000    0.05352    0.04147 =
         0.03896   -0.00797   -0.01270   -0.01245
AFIX  43
H2    2    0.771581    0.396220    0.820740    11.00000   -1.20000
AFIX   0
N3    3    0.662414    0.678846    0.863708    11.00000    0.03629    0.04073 =
         0.05034   -0.00275    0.00323   -0.01128
AFIX  43
H3    2    0.719576    0.649167    0.839717    11.00000   -1.20000
AFIX   0
N4    3    0.672579    0.560228    0.923231    11.00000    0.02852    0.03691 =
         0.04219    0.00055   -0.00554   -0.00697
AFIX  43
H4    2    0.732354    0.541748    0.896493    11.00000   -1.20000
AFIX   0
N5    3    1.020512    0.580642    0.817980    11.00000    0.03363    0.07149 =
         0.06670    0.01513   -0.01991   -0.02355
AFIX  43
H5    2    0.960610    0.587725    0.808812    11.00000   -1.20000
AFIX   0
N6    3    0.967021    0.478126    0.885635    11.00000    0.02576    0.05379 =
         0.04358   -0.00553   -0.01162   -0.01135
AFIX  43
H6    2    0.918508    0.480655    0.866596    11.00000   -1.20000
AFIX   0
N7    3    0.798797    0.387747    0.932071    11.00000    0.02878    0.03784 =
         0.03382    0.00167   -0.00091   -0.00866
C1    1    0.557244    0.534080    0.663103    11.00000    0.09697    0.10261 =
         0.06572    0.02404   -0.03981   -0.05264
AFIX 137
H1A   2    0.555101    0.516400    0.623614    11.00000   -1.50000
H1B   2    0.505110    0.587524    0.674831    11.00000   -1.50000
H1C   2    0.542050    0.488793    0.693703    11.00000   -1.50000
AFIX   0
C2    1    0.666767    0.549094    0.658627    11.00000    0.07571    0.09238 =
         0.06871    0.02791   -0.02294   -0.03245
AFIX  23
H2A   2    0.672774    0.556714    0.699863    11.00000   -1.20000
H2B   2    0.675990    0.602593    0.634595    11.00000   -1.20000
AFIX   0
C3    1    0.753628    0.472935    0.628484    11.00000    0.07271    0.12148 =
         0.04179    0.01378   -0.01704   -0.05196
AFIX  23
H3A   2    0.750751    0.469228    0.586076    11.00000   -1.20000
H3B   2    0.821962    0.485326    0.627030    11.00000   -1.20000
AFIX   0
C4    1    0.747676    0.386993    0.659724    11.00000    0.09226    0.05174 =
         0.05182   -0.00237   -0.02722   -0.02003
AFIX  23
H4A   2    0.680610    0.372675    0.660528    11.00000   -1.20000
H4B   2    0.804859    0.341837    0.637080    11.00000   -1.20000
AFIX   0
C5    1    0.754798    0.324469    0.762174    11.00000    0.01890    0.05045 =
         0.05460   -0.00144   -0.00713   -0.01199
C6    1    0.786946    0.279687    0.862217    11.00000    0.03396    0.05262 =
         0.05421   -0.00850   -0.00682   -0.01833
AFIX  23
H6A   2    0.862270    0.253341    0.854471    11.00000   -1.20000
H6B   2    0.750169    0.233476    0.861108    11.00000   -1.20000
AFIX   0
C7    1    0.747869    0.318558    0.925279    11.00000    0.02127    0.05251 =
         0.04422   -0.00043   -0.00278   -0.00956
AFIX  23
H7A   2    0.671773    0.341897    0.933796    11.00000   -1.20000
H7B   2    0.759909    0.272346    0.955846    11.00000   -1.20000
AFIX   0
C8    1    0.857658    0.875023    0.823640    11.00000    0.08197    0.07313 =
         0.08434    0.02319   -0.03960   -0.05141
AFIX 137
H8A   2    0.834216    0.922817    0.797381    11.00000   -1.50000
H8B   2    0.932749    0.852573    0.807915    11.00000   -1.50000
H8C   2    0.843182    0.895525    0.864920    11.00000   -1.50000
AFIX   0
C9    1    0.800129    0.804076    0.824727    11.00000    0.07754    0.05289 =
         0.05294    0.01023   -0.03001   -0.02830
AFIX  23
H9A   2    0.830414    0.753430    0.847184    11.00000   -1.20000
H9B   2    0.811404    0.786644    0.782518    11.00000   -1.20000
AFIX   0
C10   1    0.683478    0.829451    0.853833    11.00000    0.06953    0.02640 =
         0.04625   -0.00195   -0.01635   -0.00048
AFIX  23
H10A  2    0.671613    0.835292    0.898063    11.00000   -1.20000
H10B  2    0.655284    0.886313    0.837035    11.00000   -1.20000
AFIX   0
C11   1    0.624677    0.764775    0.843483    11.00000    0.04130    0.05736 =
         0.04993   -0.00044   -0.00989   -0.00437
AFIX  23
H11A  2    0.550139    0.783758    0.865030    11.00000   -1.20000
H11B  2    0.629637    0.764247    0.799564    11.00000   -1.20000
AFIX   0
C12   1    0.620685    0.639043    0.914640    11.00000    0.03005    0.05298 =
         0.03829   -0.00346   -0.01179   -0.01993
C13   1    0.640319    0.502302    0.972065    11.00000    0.04183    0.04620 =
         0.03392   -0.01012    0.00150   -0.01758
AFIX  23
H13A  2    0.593634    0.470524    0.961447    11.00000   -1.20000
H13B  2    0.600824    0.535433    1.008987    11.00000   -1.20000
AFIX   0
C14   1    0.734376    0.438433    0.984986    11.00000    0.03510    0.05322 =
         0.03697   -0.00173   -0.00974   -0.02047
AFIX  23
H14A  2    0.777842    0.470399    0.998601    11.00000   -1.20000
H14B  2    0.709665    0.398742    1.018544    11.00000   -1.20000
AFIX   0
PART    1
SAME C8 > C11
C15A  1    1.185939    0.521558    0.624509    21.00000    0.11279    0.11257 =
         0.09776    0.02173   -0.02528   -0.04389
AFIX 137
H15A  2    1.255751    0.533859    0.614245    21.00000   -1.50000
H15B  2    1.157869    0.533206    0.588872    21.00000   -1.50000
H15C  2    1.190038    0.460917    0.637153    21.00000   -1.50000
AFIX   0
C16A  1    1.114061    0.579090    0.676659    21.00000    0.08194    0.09707 =
         0.04240    0.02254   -0.02437   -0.03171
AFIX  23
H16A  2    1.094685    0.638612    0.660939    21.00000   -1.20000
H16B  2    1.049372    0.557609    0.693650    21.00000   -1.20000
AFIX   0
C17A  1    1.168927    0.579243    0.726847    21.00000    0.06188    0.07843 =
         0.08091    0.01492   -0.02675   -0.03972
AFIX  23
H17A  2    1.196133    0.519057    0.738667    21.00000   -1.20000
H17B  2    1.228957    0.607000    0.710836    21.00000   -1.20000
AFIX   0
C18A  1    1.096817    0.626257    0.782255    21.00000    0.06037    0.05043 =
         0.07680   -0.00205   -0.02317   -0.02323
AFIX  23
H18A  2    1.139226    0.637643    0.808254    21.00000   -1.20000
H18B  2    1.060084    0.682600    0.769051    21.00000   -1.20000
AFIX   0
PART    2
SAME C8 > C11
C15B  1    1.149900    0.566921    0.625805   -21.00000    0.11279    0.11257 =
         0.09776    0.02173   -0.02528   -0.04389
AFIX 137
H15D  2    1.081085    0.575761    0.618121   -21.00000   -1.50000
H15E  2    1.191825    0.510633    0.610790   -21.00000   -1.50000
H15F  2    1.184850    0.612305    0.604756   -21.00000   -1.50000
AFIX   0
C16B  1    1.137424    0.570113    0.693521   -21.00000    0.08194    0.09707 =
         0.04240    0.02254   -0.02437   -0.03171
AFIX  23
H16C  2    1.207234    0.563101    0.700535   -21.00000   -1.20000
H16D  2    1.108007    0.520776    0.713806   -21.00000   -1.20000
AFIX   0
C17B  1    1.067990    0.652714    0.723003   -21.00000    0.06188    0.07843 =
         0.08091    0.01492   -0.02675   -0.03972
AFIX  23
H17C  2    1.092623    0.702493    0.699877   -21.00000   -1.20000
H17D  2    0.996061    0.656412    0.720269   -21.00000   -1.20000
AFIX   0
C18B  1    1.065867    0.659190    0.788931   -21.00000    0.06037    0.05043 =
         0.07680   -0.00205   -0.02317   -0.02323
AFIX  23
H18C  2    1.020313    0.713800    0.806448   -21.00000   -1.20000
H18D  2    1.136709    0.654449    0.793840   -21.00000   -1.20000
AFIX   0
PART    0
C19   1    1.036695    0.528986    0.863613    11.00000    0.04489    0.04447 =
         0.05150   -0.01364   -0.00580   -0.01622
C20   1    0.966066    0.420613    0.937406    11.00000    0.01974    0.06078 =
         0.05026   -0.00306   -0.01031   -0.00675
AFIX  23
H20A  2    0.936287    0.454450    0.974884    11.00000   -1.20000
H20B  2    1.038643    0.391430    0.936760    11.00000   -1.20000
AFIX   0
C21   1    0.903230    0.352972    0.939039    11.00000    0.02885    0.05664 =
         0.03201   -0.00815   -0.00057   -0.01136
AFIX  23
H21A  2    0.941461    0.311813    0.906211    11.00000   -1.20000
H21B  2    0.897840    0.320491    0.978184    11.00000   -1.20000
AFIX   0
MOLE    2
S4    4    0.933784    0.875816    0.637262    11.00000    0.04902    0.06523 =
         0.06216   -0.00144   -0.01509   -0.02848
S5    4    0.298865    1.103550    0.807982    11.00000    0.03620    0.05293 =
         0.05363   -0.00548   -0.00763   -0.01602
S6    4    0.669793    0.821589    0.447238    11.00000    0.04766    0.07388 =
         0.03620    0.00029   -0.00852   -0.02201
N8    3    0.800117    0.772569    0.658271    11.00000    0.04488    0.05266 =
         0.04733    0.00443   -0.01868   -0.01863
AFIX  43
H8    2    0.738845    0.762268    0.677794    11.00000   -1.20000
AFIX   0
N9    3    0.730014    0.907321    0.692772    11.00000    0.05202    0.03637 =
         0.04807   -0.00073   -0.01139   -0.01692
AFIX  43
H9    2    0.673645    0.887816    0.710593    11.00000   -1.20000
AFIX   0
N10   3    0.405844    0.942232    0.813615    11.00000    0.04505    0.04487 =
         0.04349    0.00260   -0.00725   -0.01246
AFIX  43
H10   2    0.450954    0.897380    0.795259    11.00000   -1.20000
AFIX   0
N11   3    0.424213    1.001669    0.719187    11.00000    0.04407    0.04475 =
         0.04615   -0.00105   -0.00305   -0.00902
AFIX  43
H11   2    0.456078    0.949147    0.707053    11.00000   -1.20000
AFIX   0
N12   3    0.578032    0.768837    0.557017    11.00000    0.06048    0.08648 =
         0.03344    0.00425   -0.01410   -0.03444
AFIX  43
H12   2    0.558825    0.774919    0.596639    11.00000   -1.20000
AFIX   0
N13   3    0.631712    0.892816    0.555069    11.00000    0.05683    0.06874 =
         0.02566   -0.00407   -0.00430   -0.02307
AFIX  43
H13   2    0.602243    0.892800    0.594392    11.00000   -1.20000
AFIX   0
N14   3    0.613044    1.039956    0.626676    11.00000    0.03658    0.04330 =
         0.04190   -0.00003   -0.00215   -0.01548
C22   1    0.923155    0.624832    0.459881    11.00000    0.11102    0.05279 =
         0.06481   -0.00077   -0.02492   -0.00757
AFIX 137
H22A  2    0.851783    0.618754    0.464174    11.00000   -1.50000
H22B  2    0.972607    0.575534    0.438129    11.00000   -1.50000
H22C  2    0.934086    0.678113    0.437008    11.00000   -1.50000
AFIX   0
C23   1    0.940202    0.628084    0.522451    11.00000    0.07195    0.05312 =
         0.07202   -0.00142   -0.00609   -0.01351
AFIX  23
H23A  2    0.933864    0.572553    0.544297    11.00000   -1.20000
H23B  2    1.011768    0.635795    0.517835    11.00000   -1.20000
AFIX   0
C24   1    0.862919    0.700418    0.559840    11.00000    0.05463    0.05925 =
         0.05176    0.01317   -0.02329   -0.01413
AFIX  23
H24A  2    0.871796    0.756003    0.538765    11.00000   -1.20000
H24B  2    0.791408    0.694292    0.562416    11.00000   -1.20000
AFIX   0
C25   1    0.874548    0.702492    0.623235    11.00000    0.04775    0.02921 =
         0.06671    0.00461   -0.01639   -0.01796
AFIX  23
H25A  2    0.865115    0.647161    0.644547    11.00000   -1.20000
H25B  2    0.946057    0.708475    0.620807    11.00000   -1.20000
AFIX   0
C26   1    0.814545    0.849958    0.663950    11.00000    0.05431    0.05488 =
         0.03139    0.00543   -0.01874   -0.02075
C27   1    0.723643    0.997965    0.697036    11.00000    0.05401    0.06738 =
         0.03771   -0.00882   -0.00946   -0.01816
AFIX  23
H27A  2    0.788136    1.006040    0.705415    11.00000   -1.20000
H27B  2    0.664328    1.021204    0.731586    11.00000   -1.20000
AFIX   0
C28   1    0.709616    1.047713    0.640217    11.00000    0.04782    0.04843 =
         0.04392   -0.00690   -0.00431   -0.01908
AFIX  23
H28A  2    0.707473    1.109163    0.645130    11.00000   -1.20000
H28B  2    0.769857    1.025896    0.605751    11.00000   -1.20000
AFIX   0
C29   1    0.161804    0.790601    0.892881    11.00000    0.06239    0.11563 =
         0.11067   -0.00457   -0.00312   -0.03975
AFIX 137
H29A  2    0.120058    0.807994    0.933844    11.00000   -1.50000
H29B  2    0.174172    0.727946    0.890046    11.00000   -1.50000
H29C  2    0.124279    0.818617    0.863129    11.00000   -1.50000
AFIX   0
C30   1    0.269085    0.818253    0.879451    11.00000    0.08772    0.08324 =
         0.06995    0.00725    0.01970   -0.00736
AFIX  23
H30A  2    0.313680    0.779007    0.902318    11.00000   -1.20000
H30B  2    0.304387    0.811346    0.835651    11.00000   -1.20000
AFIX   0
C31   1    0.260041    0.905756    0.895296    11.00000    0.07308    0.07119 =
         0.05831    0.01026   -0.01217   -0.01115
AFIX  23
H31A  2    0.227881    0.911608    0.939502    11.00000   -1.20000
H31B  2    0.212125    0.944514    0.874182    11.00000   -1.20000
AFIX   0
C32   1    0.363128    0.936125    0.879659    11.00000    0.03897    0.05436 =
         0.04308    0.00296   -0.00862   -0.01260
AFIX  23
H32A  2    0.351162    0.993165    0.897445    11.00000   -1.20000
H32B  2    0.414043    0.895080    0.897535    11.00000   -1.20000
AFIX   0
C33   1    0.380007    1.012332    0.779640    11.00000    0.03104    0.05687 =
         0.04809   -0.00201   -0.00506   -0.02680
C34   1    0.423261    1.069369    0.673172    11.00000    0.05349    0.06427 =
         0.04672    0.00462   -0.00674   -0.01461
AFIX  23
H34A  2    0.362535    1.117164    0.687672    11.00000   -1.20000
H34B  2    0.416055    1.047014    0.635902    11.00000   -1.20000
AFIX   0
C35   1    0.522981    1.102995    0.658439    11.00000    0.06063    0.04987 =
         0.04923    0.00335   -0.01421   -0.01416
AFIX  23
H35A  2    0.514863    1.156089    0.632908    11.00000   -1.20000
H35B  2    0.534877    1.118007    0.696616    11.00000   -1.20000
AFIX   0
C36   1    0.309072    0.660273    0.492234    11.00000    0.09635    0.22396 =
         0.11837    0.00157   -0.03592   -0.07957
AFIX 137
H36A  2    0.254179    0.692453    0.524695    11.00000   -1.50000
H36B  2    0.289822    0.607194    0.485429    11.00000   -1.50000
H36C  2    0.317445    0.695614    0.454787    11.00000   -1.50000
AFIX   0
C37   1    0.414401    0.637144    0.511117    11.00000    0.08709    0.13968 =
         0.07783    0.00383   -0.02074   -0.07405
AFIX  23
H37A  2    0.405264    0.602122    0.549251    11.00000   -1.20000
H37B  2    0.468659    0.601926    0.479205    11.00000   -1.20000
AFIX   0
C38   1    0.450368    0.715859    0.520246    11.00000    0.07465    0.11322 =
         0.05579   -0.00764   -0.01135   -0.05534
AFIX  23
H38A  2    0.398034    0.749075    0.553948    11.00000   -1.20000
H38B  2    0.454801    0.752731    0.483004    11.00000   -1.20000
AFIX   0
C39   1    0.555034    0.694829    0.534491    11.00000    0.07903    0.06956 =
         0.04653    0.02001   -0.03326   -0.03215
AFIX  23
H39A  2    0.556058    0.647537    0.565381    11.00000   -1.20000
H39B  2    0.610078    0.674405    0.497306    11.00000   -1.20000
AFIX   0
C40   1    0.625463    0.828836    0.523741    11.00000    0.03454    0.06947 =
         0.04771    0.01280   -0.01639   -0.01171
C41   1    0.682842    0.962320    0.529920    11.00000    0.03763    0.05874 =
         0.04151    0.00811   -0.00711   -0.01819
AFIX  23
H41A  2    0.687965    0.969073    0.485876    11.00000   -1.20000
H41B  2    0.754363    0.948731    0.535254    11.00000   -1.20000
AFIX   0
C42   1    0.622029    1.045597    0.561343    11.00000    0.04525    0.05545 =
         0.05335    0.00782   -0.00994   -0.02076
AFIX  23
H42A  2    0.657220    1.092833    0.543001    11.00000   -1.20000
H42B  2    0.551369    1.059736    0.554713    11.00000   -1.20000
AFIX   0
MOLE    3
N15   3    0.410022    0.306062    0.861737    11.00000    0.03016    0.05462 =
         0.03603   -0.00711   -0.00736   -0.01727
C43   1    0.473849    0.214905    0.856709    11.00000    0.03327    0.05552 =
         0.04368   -0.01212   -0.00598   -0.01757
AFIX  23
H43A  2    0.529107    0.210502    0.818006    11.00000   -1.20000
H43B  2    0.428147    0.176052    0.854500    11.00000   -1.20000
AFIX   0
C44   1    0.525008    0.182619    0.907988    11.00000    0.03564    0.07018 =
         0.05356   -0.01357   -0.00691   -0.02342
AFIX  23
H44A  2    0.571004    0.220873    0.910840    11.00000   -1.20000
H44B  2    0.470522    0.184768    0.946918    11.00000   -1.20000
AFIX   0
C45   1    0.588162    0.091596    0.897872    11.00000    0.04996    0.05746 =
         0.05305   -0.01052   -0.00559   -0.00766
AFIX  23
H45A  2    0.643749    0.090286    0.859488    11.00000   -1.20000
H45B  2    0.542362    0.054213    0.893234    11.00000   -1.20000
AFIX   0
C46   1    0.637979    0.055002    0.949246    11.00000    0.06931    0.07978 =
         0.05813    0.00549   -0.02020   -0.00687
AFIX 137
H46A  2    0.678303    0.094418    0.956730    11.00000   -1.50000
H46B  2    0.684293   -0.001200    0.937824    11.00000   -1.50000
H46C  2    0.583352    0.048274    0.986194    11.00000   -1.50000
AFIX   0
C47   1    0.328832    0.321233    0.923562    11.00000    0.03515    0.05827 =
         0.03702   -0.01111    0.00011   -0.00997
AFIX  23
H47A  2    0.366390    0.316684    0.955424    11.00000   -1.20000
H47B  2    0.287316    0.380934    0.923499    11.00000   -1.20000
AFIX   0
C48   1    0.254549    0.261006    0.940928    11.00000    0.02924    0.06469 =
         0.04809    0.00731   -0.01197   -0.01578
AFIX  23
H48A  2    0.294019    0.200493    0.939718    11.00000   -1.20000
H48B  2    0.210695    0.268471    0.912086    11.00000   -1.20000
AFIX   0
C49   1    0.186629    0.282198    1.004684    11.00000    0.02700    0.12147 =
         0.05052    0.00848   -0.00692   -0.02227
AFIX  23
H49A  2    0.149243    0.343295    1.005392    11.00000   -1.20000
H49B  2    0.231609    0.274765    1.032894    11.00000   -1.20000
AFIX   0
C50   1    0.107573    0.225652    1.026651    11.00000    0.05471    0.12010 =
         0.05202    0.02495   -0.00821   -0.04341
AFIX 137
H50A  2    0.065851    0.229792    0.997458    11.00000   -1.50000
H50B  2    0.061724    0.245000    1.066342    11.00000   -1.50000
H50C  2    0.144201    0.165725    1.030308    11.00000   -1.50000
AFIX   0
C51   1    0.351198    0.321443    0.812599    11.00000    0.03271    0.06873 =
         0.04055   -0.00338   -0.00832   -0.02133
AFIX  23
H51A  2    0.314351    0.274171    0.815061    11.00000   -1.20000
H51B  2    0.297852    0.375808    0.820922    11.00000   -1.20000
AFIX   0
C52   1    0.419867    0.326719    0.748617    11.00000    0.04150    0.05412 =
         0.05265   -0.00846   -0.00177   -0.01870
AFIX  23
H52A  2    0.478260    0.275568    0.741106    11.00000   -1.20000
H52B  2    0.449506    0.378675    0.743728    11.00000   -1.20000
AFIX   0
C53   1    0.355612    0.330824    0.702848    11.00000    0.06528    0.08379 =
         0.04596   -0.01649   -0.01391   -0.03382
AFIX  23
H53A  2    0.335557    0.274917    0.703700    11.00000   -1.20000
H53B  2    0.290824    0.375676    0.715161    11.00000   -1.20000
AFIX   0
C54   1    0.413471    0.350637    0.639045    11.00000    0.07795    0.07621 =
         0.04643   -0.01046   -0.00943   -0.03467
AFIX 137
H54A  2    0.416564    0.411626    0.635212    11.00000   -1.50000
H54B  2    0.377139    0.338172    0.610477    11.00000   -1.50000
H54C  2    0.484394    0.315015    0.629892    11.00000   -1.50000
AFIX   0
C55   1    0.479119    0.370253    0.853474    11.00000    0.03667    0.05148 =
         0.04931   -0.01484   -0.00174   -0.02033
AFIX  23
H55A  2    0.511666    0.361997    0.887804    11.00000   -1.20000
H55B  2    0.535957    0.356056    0.815918    11.00000   -1.20000
AFIX   0
C56   1    0.428681    0.462961    0.849633    11.00000    0.03689    0.06652 =
         0.03563   -0.01928   -0.00795   -0.01564
AFIX  23
H56A  2    0.380358    0.480874    0.889556    11.00000   -1.20000
H56B  2    0.387156    0.471014    0.819510    11.00000   -1.20000
AFIX   0
C57   1    0.506914    0.519545    0.831629    11.00000    0.05177    0.07575 =
         0.06417   -0.00601   -0.02497   -0.03120
AFIX  23
H57A  2    0.558848    0.498639    0.793435    11.00000   -1.20000
H57B  2    0.544273    0.515455    0.863544    11.00000   -1.20000
AFIX   0
C58   1    0.455377    0.613032    0.822658    11.00000    0.05671    0.05675 =
         0.06604    0.00111   -0.02639   -0.02205
AFIX 137
H58A  2    0.415316    0.616983    0.792609    11.00000   -1.50000
H58B  2    0.509004    0.646943    0.808230    11.00000   -1.50000
H58C  2    0.408550    0.635504    0.861345    11.00000   -1.50000
AFIX   0
MOLE    4
N16   3    0.068899    1.088146    0.699454    11.00000    0.03165    0.04295 =
         0.04006   -0.00539   -0.00496   -0.01126
C59   1   -0.005164    1.077128    0.760469    11.00000    0.03252    0.05055 =
         0.04783   -0.01344    0.00946   -0.01788
AFIX  23
H59A  2   -0.071517    1.119433    0.762340    11.00000   -1.20000
H59B  2   -0.020213    1.019064    0.762464    11.00000   -1.20000
AFIX   0
C60   1    0.028694    1.086988    0.816103    11.00000    0.04493    0.04760 =
         0.04844   -0.00249   -0.01652   -0.01218
AFIX  23
H60A  2    0.029271    1.148205    0.819698    11.00000   -1.20000
H60B  2    0.100630    1.052891    0.811711    11.00000   -1.20000
AFIX   0
C61   1   -0.042169    1.057665    0.873203    11.00000    0.03642    0.04506 =
         0.05499    0.00022   -0.00153   -0.00742
AFIX  23
H61A  2   -0.032588    0.994320    0.872711    11.00000   -1.20000
H61B  2   -0.115431    1.083464    0.873287    11.00000   -1.20000
AFIX   0
C62   1   -0.022943    1.081494    0.931051    11.00000    0.05759    0.07029 =
         0.04303   -0.00591    0.00106   -0.00640
AFIX 137
H62A  2    0.049782    1.057104    0.931077    11.00000   -1.50000
H62B  2   -0.069193    1.058476    0.966179    11.00000   -1.50000
H62C  2   -0.036972    1.144326    0.933340    11.00000   -1.50000
AFIX   0
C63   1    0.168773    1.018775    0.689451    11.00000    0.03382    0.05040 =
         0.05435   -0.00608   -0.00348   -0.01245
AFIX  23
H63A  2    0.206436    1.026838    0.719107    11.00000   -1.20000
H63B  2    0.213262    1.028082    0.648408    11.00000   -1.20000
AFIX   0
C64   1    0.157007    0.925763    0.694926    11.00000    0.03979    0.04901 =
         0.11153   -0.01581   -0.00830   -0.00600
AFIX  23
H64A  2    0.115090    0.916911    0.667846    11.00000   -1.20000
H64B  2    0.120515    0.912459    0.737190    11.00000   -1.20000
AFIX   0
C65   1    0.265317    0.866064    0.677172    11.00000    0.06099    0.03867 =
         0.13729   -0.00427   -0.01300   -0.00741
AFIX  23
H65A  2    0.297835    0.876037    0.633628    11.00000   -1.20000
H65B  2    0.309308    0.881205    0.700776    11.00000   -1.20000
AFIX   0
C66   1    0.263859    0.775002    0.687511    11.00000    0.07863    0.10786 =
         0.17941    0.00546   -0.02433   -0.01031
AFIX 137
H66A  2    0.248992    0.761527    0.731194    11.00000   -1.50000
H66B  2    0.331881    0.740249    0.666874    11.00000   -1.50000
H66C  2    0.209723    0.761981    0.671420    11.00000   -1.50000
AFIX   0
C67   1    0.104000    1.173104    0.694880    11.00000    0.02505    0.04580 =
         0.03512   -0.01351    0.00158   -0.01127
AFIX  23
H67A  2    0.138848    1.173371    0.727467    11.00000   -1.20000
H67B  2    0.156476    1.175541    0.655550    11.00000   -1.20000
AFIX   0
C68   1    0.019097    1.252846    0.699605    11.00000    0.02773    0.06098 =
         0.04089    0.00255   -0.00605   -0.01564
AFIX  23
H68A  2   -0.039088    1.247604    0.735650    11.00000   -1.20000
H68B  2   -0.007897    1.259262    0.663154    11.00000   -1.20000
AFIX   0
C69   1    0.059954    1.332128    0.705015    11.00000    0.05412    0.04466 =
         0.05074   -0.00046   -0.01217   -0.02809
AFIX  23
H69A  2    0.126318    1.330622    0.673417    11.00000   -1.20000
H69B  2    0.009270    1.384356    0.697331    11.00000   -1.20000
AFIX   0
C70   1    0.077909    1.338128    0.766174    11.00000    0.05365    0.06309 =
         0.05296   -0.01847    0.00796   -0.02816
AFIX 137
H70A  2    0.011980    1.341749    0.797581    11.00000   -1.50000
H70B  2    0.104891    1.389667    0.766939    11.00000   -1.50000
H70C  2    0.128580    1.286886    0.773930    11.00000   -1.50000
AFIX   0
C71   1    0.009429    1.083647    0.652588    11.00000    0.03095    0.07187 =
         0.03398   -0.01335    0.00193   -0.01832
AFIX  23
H71A  2   -0.015000    1.029017    0.659371    11.00000   -1.20000
H71B  2   -0.053018    1.131424    0.659640    11.00000   -1.20000
AFIX   0
C72   1    0.070563    1.088656    0.587527    11.00000    0.04088    0.07648 =
         0.05041   -0.01519   -0.01262   -0.02282
AFIX  23
H72A  2    0.128591    1.037398    0.578343    11.00000   -1.20000
H72B  2    0.100783    1.140447    0.580831    11.00000   -1.20000
AFIX   0
C73   1    0.001104    1.092918    0.545506    11.00000    0.06685    0.06522 =
         0.06381   -0.00856   -0.01093   -0.03384
AFIX  23
H73A  2   -0.032820    1.043147    0.555081    11.00000   -1.20000
H73B  2    0.045419    1.086894    0.503253    11.00000   -1.20000
AFIX   0
C74   1   -0.082841    1.174534    0.548738    11.00000    0.07232    0.11501 =
         0.05704    0.00996   -0.02295   -0.05551
AFIX 137
H74A  2   -0.132745    1.177592    0.588853    11.00000   -1.50000
H74B  2   -0.119184    1.174101    0.517381    11.00000   -1.50000
H74C  2   -0.050877    1.224688    0.542070    11.00000   -1.50000
AFIX   0
MOLE    5
CL1   5    0.830901    0.531690    0.779554    11.00000    0.03681    0.05168 =
         0.03855   -0.00142   -0.00771   -0.01681
MOLE    6
CL2   5    0.541268    0.802895    0.699970    11.00000    0.04330    0.05577 =
         0.03955    0.00268   -0.00897   -0.01611
HKLF    4
 
REM  2010sot0433 in P-1
REM R1 =  0.1510 for   8314 Fo > 4sig(Fo)  and  0.2553 for all  15862 data
REM    911 parameters refined using     63 restraints
 
END
 
WGHT      0.0312     49.1038
REM Highest difference peak  0.665,  deepest hole -0.403,  1-sigma level  0.099
Q1    1   0.2152  0.8723  0.8629  11.00000  0.05    0.66
Q2    1   0.6678  0.6187  0.6920  11.00000  0.05    0.53
Q3    1   0.2365  1.1517  0.7981  11.00000  0.05    0.51
Q4    1   0.2770  0.8753  0.6101  11.00000  0.05    0.50
Q5    1   0.8839  0.4705  0.7811  11.00000  0.05    0.49
Q6    1   0.3130  0.8452  0.8970  11.00000  0.05    0.47
Q7    1   0.5843  0.7394  0.7019  11.00000  0.05    0.44
Q8    1   0.8381  0.4837  0.8070  11.00000  0.05    0.43
Q9    1   0.5947  0.7374  0.6841  11.00000  0.05    0.43
Q10   1   0.3046  1.1112  0.8861  11.00000  0.05    0.43
Q11   1   0.9781  0.8254  0.6013  11.00000  0.05    0.41
Q12   1   0.3627  0.3822  0.7320  11.00000  0.05    0.41
Q13   1   0.0935  1.3273  0.8374  11.00000  0.05    0.40
Q14   1   0.6808  0.2021  0.7797  11.00000  0.05    0.39
Q15   1   0.6906  0.2928  0.7673  11.00000  0.05    0.39
Q16   1   1.2394  0.5768  0.6775  11.00000  0.05    0.39
Q17   1   0.7826  0.3852  0.6120  11.00000  0.05    0.39
Q18   1   0.5083  0.6170  0.4642  11.00000  0.05    0.39
Q19   1   0.4596  0.7456  0.9596  11.00000  0.05    0.38
Q20   1   0.7992  0.5983  0.7579  11.00000  0.05    0.38
Q21   1   0.3798  0.8409  0.8565  11.00000  0.05    0.38
Q22   1   0.6872  0.5444  0.8580  11.00000  0.05    0.38
Q23   1   0.2427  0.7827  0.5645  11.00000  0.05    0.37
Q24   1   1.0855  0.5852  0.8946  11.00000  0.05    0.37
Q25   1   0.2443  0.8829  0.7394  11.00000  0.05    0.36
;
