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

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

data_qs10050b
_database_code_depnum_ccdc_archive 'CCDC 1419574'
_audit_update_record             
;
2015-08-19 deposited with the CCDC.
2016-06-09 downloaded from the CCDC.
;
_audit_creation_date             2015-01-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.12 svn.r3133 for OlexSys, GUI svn.r4987)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C21 H17 N3 O3 S'
_chemical_formula_sum            'C21 H17 N3 O3 S'
_chemical_formula_weight         391.44
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20N4O4S1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z'

_cell_length_a                   18.9522(4)
_cell_length_b                   12.8653(2)
_cell_length_c                   33.3636(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.738(2)
_cell_angle_gamma                90.00
_cell_volume                     8078.7(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    4597
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      72.1190
_cell_measurement_theta_min      4.1580
_exptl_absorpt_coefficient_mu    1.644
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            16457
_diffrn_reflns_theta_full        72.45
_diffrn_reflns_theta_max         72.45
_diffrn_reflns_theta_min         4.00
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    9.00   42.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000   60.0000 66

#__ type_ start__ end____ width___ exp.time_
  2 omega   16.00   65.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000    0.0000 98

#__ type_ start__ end____ width___ exp.time_
  3 omega  -60.00  -32.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000  -90.0000 56

#__ type_ start__ end____ width___ exp.time_
  4 omega   55.00  122.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   57.0000   60.0000 134

#__ type_ start__ end____ width___ exp.time_
  5 omega   19.00   86.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -77.0000    0.0000 134

#__ type_ start__ end____ width___ exp.time_
  6 omega   88.00  117.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   57.0000  -60.0000 58

#__ type_ start__ end____ width___ exp.time_
  7 omega   61.00  115.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   57.0000 -180.0000 108

#__ type_ start__ end____ width___ exp.time_
  8 omega   -4.00   92.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -99.0000  150.0000 192

#__ type_ start__ end____ width___ exp.time_
  9 omega   43.00   71.00   0.5000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  -60.0000 56

#__ type_ start__ end____ width___ exp.time_
 10 omega   57.00  105.00   0.5000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000 -120.0000 96

#__ type_ start__ end____ width___ exp.time_
 11 omega   55.00   90.00   0.5000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000   30.0000 70

#__ type_ start__ end____ width___ exp.time_
 12 omega   90.00  176.00   0.5000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  -60.0000 172

#__ type_ start__ end____ width___ exp.time_
 13 omega   40.00   90.00   0.5000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  120.0000 100

#__ type_ start__ end____ width___ exp.time_
 14 omega   43.00   76.00   0.5000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   30.0000 66

#__ type_ start__ end____ width___ exp.time_
 15 omega   41.00   98.00   0.5000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000 -180.0000 114

#__ type_ start__ end____ width___ exp.time_
 16 omega  118.00  178.00   0.5000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000   90.0000 120

#__ type_ start__ end____ width___ exp.time_
 17 omega   42.00   75.00   0.5000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000 -180.0000 66

#__ type_ start__ end____ width___ exp.time_
 18 omega   62.00  156.00   0.5000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000   60.0000 188

#__ type_ start__ end____ width___ exp.time_
 19 omega  -77.00  -52.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000 -180.0000 50
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0635675000
_diffrn_orient_matrix_UB_12      -0.0071658000
_diffrn_orient_matrix_UB_13      0.0247048000
_diffrn_orient_matrix_UB_21      0.0500769000
_diffrn_orient_matrix_UB_22      -0.0365663000
_diffrn_orient_matrix_UB_23      0.0370395000
_diffrn_orient_matrix_UB_31      0.0121604000
_diffrn_orient_matrix_UB_32      0.1137795000
_diffrn_orient_matrix_UB_33      0.0134794000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                8387
_reflns_number_total             10564
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.029(16)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1013
_refine_ls_number_reflns         10564
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0736P)²+2.0683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1486
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C12(H12), C11B(H11B), C11C(H11C), C12B(H12B), C12C(H12C),
 C11A(H11A), C12A(H12A)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C2(H2A), C3(H3), C4(H4), C7(H7), C8(H8), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), N2B(H2B), N2C(H2C), C1B(H1B), C1C(H1C),
 C2B(H2BA), C2C(H2CA), C3B(H3B), C3C(H3C), C4B(H4B), C4C(H4C), C7B(H7B),
 C7C(H7C), C8B(H8B), C8C(H8C), C17B(H17B), C17C(H17C), C18B(H18B), C18C(H18C),
 C19B(H19B), C19C(H19C), C20B(H20B), C20C(H20C), C21B(H21B), C21C(H21C),
 N2A(H2AA), C1A(H1A), C2A(H2AB), C3A(H3A), C4A(H4A), C7A(H7A), C8A(H8A),
 C17A(H17A), C18A(H18A), C19A(H19A), C20A(H20A), C21A(H21A)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C15B(H15D,H15E,H15F), C15C(H15G,H15H,H15I), C15A(H15J,
 H15K,H15L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
S1 S 0.45967(5) 0.79903(9) 0.67782(4) 0.0558(3) Uani 1 d . . .
O1 O 0.5858(3) 0.8817(6) 0.56329(15) 0.136(2) Uani 1 d . . .
O2 O 0.65479(19) 0.8188(4) 0.61220(13) 0.0829(12) Uani 1 d . . .
O3 O 0.60069(16) 0.5951(2) 0.69373(10) 0.0578(8) Uani 1 d . . .
N1 N 0.55632(19) 1.0241(3) 0.64606(12) 0.0565(9) Uani 1 d . . .
N2 N 0.59516(18) 0.7717(3) 0.68428(11) 0.0493(8) Uani 1 d . . .
H2 H 0.6361 0.7880 0.6966 0.059 Uiso 1 calc . . R
N3 N 0.5970(2) 0.8431(4) 0.59608(13) 0.0695(11) Uani 1 d . . .
C1 C 0.5877(3) 1.2699(5) 0.7020(3) 0.099(2) Uani 1 d . . .
H1 H 0.5960 1.2944 0.7284 0.119 Uiso 1 calc . . R
C2 C 0.5841(3) 1.3374(5) 0.6714(4) 0.112(3) Uani 1 d . . .
H2A H 0.5902 1.4080 0.6767 0.134 Uiso 1 calc . . R
C3 C 0.5713(3) 1.3025(5) 0.6319(3) 0.103(3) Uani 1 d . . .
H3 H 0.5685 1.3502 0.6108 0.124 Uiso 1 calc . . R
C4 C 0.5627(3) 1.1996(5) 0.6236(2) 0.0834(18) Uani 1 d . . .
H4 H 0.5544 1.1769 0.5970 0.100 Uiso 1 calc . . R
C5 C 0.5663(2) 1.1273(4) 0.65549(19) 0.0656(13) Uani 1 d . . .
C6 C 0.5792(3) 1.1614(4) 0.6951(2) 0.0733(15) Uani 1 d . . .
C7 C 0.5824(3) 1.0864(5) 0.7260(2) 0.0778(16) Uani 1 d . . .
H7 H 0.5907 1.1071 0.7528 0.093 Uiso 1 calc . . R
C8 C 0.5734(3) 0.9830(4) 0.71685(15) 0.0629(12) Uani 1 d . . .
H8 H 0.5761 0.9323 0.7369 0.075 Uiso 1 calc . . R
C9 C 0.5599(2) 0.9572(4) 0.67562(14) 0.0510(10) Uani 1 d . . .
C10 C 0.5453(2) 0.8465(3) 0.66377(14) 0.0480(9) Uani 1 d . . .
C11 C 0.5324(2) 0.8241(4) 0.61808(14) 0.0552(11) Uani 1 d . . .
H11 H 0.4929 0.8671 0.6059 0.066 Uiso 1 calc . . R
C12 C 0.5105(2) 0.7076(4) 0.61453(15) 0.0569(11) Uani 1 d . . .
H12 H 0.5522 0.6678 0.6087 0.068 Uiso 1 calc . . R
C13 C 0.4944(2) 0.6780(4) 0.65845(15) 0.0552(11) Uani 1 d . . .
C14 C 0.5690(2) 0.6732(4) 0.68150(14) 0.0525(10) Uani 1 d . . .
C15 C 0.4503(3) 0.5827(5) 0.6628(2) 0.0768(16) Uani 1 d . . .
H15A H 0.4442 0.5729 0.6907 0.115 Uiso 1 calc . . GR
H15B H 0.4738 0.5232 0.6531 0.115 Uiso 1 calc . . GR
H15C H 0.4046 0.5912 0.6473 0.115 Uiso 1 calc . . GR
C16 C 0.4514(3) 0.6871(5) 0.58068(17) 0.0703(14) Uani 1 d . . .
C17 C 0.3926(3) 0.7509(6) 0.57326(18) 0.0806(16) Uani 1 d . . .
H17 H 0.3877 0.8073 0.5902 0.097 Uiso 1 calc . . R
C18 C 0.3410(4) 0.7325(8) 0.5411(2) 0.108(3) Uani 1 d . . .
H18 H 0.3032 0.7782 0.5353 0.130 Uiso 1 calc . . R
C19 C 0.3466(5) 0.6452(10) 0.5177(3) 0.141(4) Uani 1 d . . .
H19 H 0.3113 0.6302 0.4967 0.169 Uiso 1 calc . . R
C20 C 0.4034(6) 0.5812(10) 0.5252(3) 0.167(5) Uani 1 d . . .
H20 H 0.4071 0.5225 0.5093 0.200 Uiso 1 calc . . R
C21 C 0.4567(5) 0.6031(8) 0.5569(3) 0.132(4) Uani 1 d . . .
H21 H 0.4959 0.5595 0.5616 0.159 Uiso 1 calc . . R
S1B S 0.54241(5) 0.72874(8) 0.82497(4) 0.0556(3) Uani 1 d . . .
S1C S 0.62339(5) 0.98212(8) 0.83692(4) 0.0484(3) Uani 1 d . . .
O1B O 0.34576(18) 0.7487(3) 0.88918(13) 0.0784(11) Uani 1 d . . .
O1C O 0.85433(16) 0.9652(3) 0.88786(12) 0.0726(10) Uani 1 d . . .
O2B O 0.4148(3) 0.8060(7) 0.93943(15) 0.139(3) Uani 1 d . . .
O2C O 0.8176(2) 0.8965(4) 0.93929(12) 0.0910(13) Uani 1 d . . .
O3B O 0.40198(16) 0.5265(2) 0.80674(11) 0.0613(8) Uani 1 d . . .
O3C O 0.74912(14) 1.1875(2) 0.81127(10) 0.0512(7) Uani 1 d . . .
N1B N 0.44577(16) 0.9536(3) 0.85831(11) 0.0486(8) Uani 1 d . . .
N1C N 0.73983(17) 0.7585(3) 0.86120(11) 0.0457(8) Uani 1 d . . .
N2B N 0.40733(17) 0.7018(3) 0.81759(11) 0.0480(8) Uani 1 d . . .
H2B H 0.3667 0.7186 0.8050 0.058 Uiso 1 calc . . R
N2C N 0.75182(15) 1.0114(2) 0.82126(10) 0.0396(7) Uani 1 d . . .
H2C H 0.7846 0.9955 0.8066 0.047 Uiso 1 calc . . R
N3B N 0.4040(2) 0.7694(4) 0.90603(13) 0.0640(10) Uani 1 d . . .
N3C N 0.80792(18) 0.9387(3) 0.90701(11) 0.0473(8) Uani 1 d . . .
C1B C 0.4161(3) 1.2015(5) 0.8029(2) 0.0828(18) Uani 1 d . . .
H1B H 0.4082 1.2272 0.7767 0.099 Uiso 1 calc . . R
C1C C 0.7325(3) 0.5123(5) 0.8038(2) 0.0840(19) Uani 1 d . . .
H1C H 0.7227 0.4879 0.7775 0.101 Uiso 1 calc . . R
C2B C 0.4191(3) 1.2682(5) 0.8347(3) 0.091(2) Uani 1 d . . .
H2BA H 0.4129 1.3391 0.8300 0.109 Uiso 1 calc . . R
C2C C 0.7492(3) 0.4436(4) 0.8336(3) 0.098(3) Uani 1 d . . .
H2CA H 0.7511 0.3729 0.8279 0.118 Uiso 1 calc . . R
C3B C 0.4314(3) 1.2317(5) 0.8738(3) 0.0858(19) Uani 1 d . . .
H3B H 0.4338 1.2785 0.8952 0.103 Uiso 1 calc . . R
C3C C 0.7636(3) 0.4787(5) 0.8733(3) 0.090(2) Uani 1 d . . .
H3C H 0.7754 0.4308 0.8938 0.109 Uiso 1 calc . . R
C4B C 0.4401(3) 1.1272(4) 0.8816(2) 0.0711(14) Uani 1 d . . .
H4B H 0.4483 1.1034 0.9081 0.085 Uiso 1 calc . . R
C4C C 0.7607(3) 0.5833(4) 0.8827(2) 0.0733(15) Uani 1 d . . .
H4C H 0.7702 0.6057 0.9093 0.088 Uiso 1 calc . . R
C5B C 0.4365(2) 1.0564(4) 0.84912(16) 0.0542(11) Uani 1 d . . .
C5C C 0.7429(2) 0.6559(3) 0.85101(15) 0.0520(11) Uani 1 d . . .
C6B C 0.4249(2) 1.0924(4) 0.80929(18) 0.0620(13) Uani 1 d . . .
C6C C 0.7294(2) 0.6217(4) 0.81090(17) 0.0586(12) Uani 1 d . . .
C7B C 0.4222(3) 1.0193(4) 0.77855(17) 0.0660(13) Uani 1 d . . .
H7B H 0.4146 1.0409 0.7518 0.079 Uiso 1 calc . . R
C7C C 0.7148(3) 0.6961(4) 0.78098(17) 0.0674(14) Uani 1 d . . .
H7C H 0.7064 0.6757 0.7541 0.081 Uiso 1 calc . . R
C8B C 0.4306(2) 0.9156(4) 0.78731(15) 0.0589(11) Uani 1 d . . .
H8B H 0.4283 0.8657 0.7670 0.071 Uiso 1 calc . . R
C8C C 0.7128(2) 0.7987(4) 0.79068(14) 0.0533(10) Uani 1 d . . .
H8C H 0.7038 0.8495 0.7709 0.064 Uiso 1 calc . . R
C9B C 0.44279(19) 0.8881(3) 0.82827(13) 0.0441(9) Uani 1 d . . .
C9C C 0.72470(17) 0.8244(3) 0.83175(12) 0.0394(8) Uani 1 d . . .
C10B C 0.45634(19) 0.7756(3) 0.83901(13) 0.0468(9) Uani 1 d . . .
C10C C 0.71649(17) 0.9359(3) 0.84465(12) 0.0382(8) Uani 1 d . . .
C11B C 0.4684(2) 0.7508(3) 0.88445(14) 0.0496(10) Uani 1 d . . .
H11B H 0.5076 0.7939 0.8970 0.060 Uiso 1 calc . . R
C11C C 0.73144(19) 0.9585(3) 0.88990(12) 0.0412(8) Uani 1 d . . .
H11C H 0.7003 0.9151 0.9043 0.049 Uiso 1 calc . . R
C12B C 0.4912(2) 0.6353(3) 0.88761(16) 0.0563(11) Uani 1 d . . .
H12B H 0.4497 0.5947 0.8932 0.068 Uiso 1 calc . . R
C12C C 0.71198(19) 1.0738(3) 0.89536(13) 0.0441(9) Uani 1 d . . .
H12C H 0.7560 1.1145 0.8987 0.053 Uiso 1 calc . . R
C13B C 0.50706(19) 0.6073(3) 0.84400(16) 0.0552(11) Uani 1 d . . .
C13C C 0.66891(18) 1.1034(3) 0.85336(13) 0.0417(8) Uani 1 d . . .
C14B C 0.43323(19) 0.6041(3) 0.81975(15) 0.0500(10) Uani 1 d . . .
C14C C 0.72759(19) 1.1088(3) 0.82516(12) 0.0415(8) Uani 1 d . . .
C15B C 0.5524(2) 0.5117(4) 0.8386(2) 0.0805(18) Uani 1 d . . .
H15D H 0.5580 0.5035 0.8105 0.121 Uiso 1 calc . . GR
H15E H 0.5295 0.4513 0.8479 0.121 Uiso 1 calc . . GR
H15F H 0.5982 0.5202 0.8539 0.121 Uiso 1 calc . . GR
C15C C 0.6222(2) 1.1986(4) 0.85252(16) 0.0585(11) Uani 1 d . . .
H15G H 0.5953 1.2049 0.8264 0.088 Uiso 1 calc . . GR
H15H H 0.6513 1.2593 0.8579 0.088 Uiso 1 calc . . GR
H15I H 0.5903 1.1922 0.8727 0.088 Uiso 1 calc . . GR
C16B C 0.5493(3) 0.6145(5) 0.92101(18) 0.0698(14) Uani 1 d . . .
C16C C 0.6720(2) 1.0942(4) 0.93125(15) 0.0604(11) Uani 1 d . . .
C17B C 0.6091(3) 0.6768(5) 0.92816(19) 0.0817(17) Uani 1 d . . .
H17B H 0.6149 0.7332 0.9114 0.098 Uiso 1 calc . . R
C17C C 0.6213(4) 1.0296(7) 0.9428(2) 0.099(2) Uani 1 d . . .
H17C H 0.6083 0.9701 0.9279 0.119 Uiso 1 calc . . R
C18B C 0.6601(3) 0.6549(8) 0.9602(2) 0.108(3) Uani 1 d . . .
H18B H 0.6986 0.6996 0.9655 0.130 Uiso 1 calc . . R
C18C C 0.5887(5) 1.0529(10) 0.9772(3) 0.149(4) Uani 1 d . . .
H18C H 0.5568 1.0057 0.9862 0.179 Uiso 1 calc . . R
C19B C 0.6560(5) 0.5728(10) 0.9837(3) 0.150(4) Uani 1 d . . .
H19B H 0.6915 0.5596 1.0048 0.180 Uiso 1 calc . . R
C19C C 0.6025(6) 1.1421(12) 0.9974(3) 0.153(5) Uani 1 d . . .
H19C H 0.5775 1.1591 1.0188 0.184 Uiso 1 calc . . R
C20B C 0.5985(6) 0.5068(9) 0.9765(3) 0.167(5) Uani 1 d . . .
H20B H 0.5958 0.4477 0.9923 0.201 Uiso 1 calc . . R
C20C C 0.6536(5) 1.2080(9) 0.9864(3) 0.130(4) Uani 1 d . . .
H20C H 0.6644 1.2684 1.0012 0.156 Uiso 1 calc . . R
C21B C 0.5442(4) 0.5290(7) 0.9454(3) 0.124(3) Uani 1 d . . .
H21B H 0.5046 0.4859 0.9413 0.149 Uiso 1 calc . . R
C21C C 0.6897(3) 1.1857(5) 0.95334(18) 0.0820(17) Uani 1 d . . .
H21C H 0.7247 1.2302 0.9460 0.098 Uiso 1 calc . . R
S1A S 0.87705(5) 0.55194(9) 0.66036(4) 0.0550(3) Uani 1 d . . .
O1A O 0.6804(3) 0.4702(5) 0.55929(11) 0.1032(16) Uani 1 d . . .
O2A O 0.64540(17) 0.5345(4) 0.61195(12) 0.0780(11) Uani 1 d . . .
O3A O 0.75201(17) 0.7572(3) 0.68722(10) 0.0585(8) Uani 1 d . . .
N1A N 0.76168(18) 0.3266(3) 0.63750(11) 0.0508(8) Uani 1 d . . .
N2A N 0.74939(18) 0.5808(3) 0.67722(10) 0.0453(8) Uani 1 d . . .
H2AA H 0.7170 0.5651 0.6922 0.054 Uiso 1 calc . . R
N3A N 0.6909(2) 0.5109(3) 0.59193(11) 0.0537(9) Uani 1 d . . .
C1A C 0.7643(3) 0.0851(5) 0.6979(3) 0.094(2) Uani 1 d . . .
H1A H 0.7720 0.0627 0.7245 0.113 Uiso 1 calc . . R
C2A C 0.7501(4) 0.0158(5) 0.6679(3) 0.107(3) Uani 1 d . . .
H2AB H 0.7482 -0.0545 0.6741 0.129 Uiso 1 calc . . R
C3A C 0.7381(3) 0.0470(5) 0.6275(3) 0.098(2) Uani 1 d . . .
H3A H 0.7279 -0.0025 0.6074 0.117 Uiso 1 calc . . R
C4A C 0.7415(3) 0.1508(5) 0.6174(2) 0.0824(17) Uani 1 d . . .
H4A H 0.7338 0.1718 0.5905 0.099 Uiso 1 calc . . R
C5A C 0.7567(2) 0.2242(4) 0.64856(17) 0.0616(12) Uani 1 d . . .
C6A C 0.7675(3) 0.1926(4) 0.68872(19) 0.0663(14) Uani 1 d . . .
C7A C 0.7814(3) 0.2687(5) 0.71834(18) 0.0729(15) Uani 1 d . . .
H7A H 0.7877 0.2498 0.7454 0.087 Uiso 1 calc . . R
C8A C 0.7858(2) 0.3715(4) 0.70780(14) 0.0565(11) Uani 1 d . . .
H8A H 0.7946 0.4232 0.7272 0.068 Uiso 1 calc . . R
C9A C 0.7763(2) 0.3954(3) 0.66626(12) 0.0454(9) Uani 1 d . . .
C10A C 0.7837(2) 0.5062(3) 0.65347(12) 0.0444(9) Uani 1 d . . .
C11A C 0.7677(2) 0.5287(3) 0.60792(12) 0.0478(9) Uani 1 d . . .
H11A H 0.7979 0.4847 0.5931 0.057 Uiso 1 calc . . R
C12A C 0.7877(2) 0.6443(4) 0.60256(13) 0.0510(10) Uani 1 d . . .
H12A H 0.7438 0.6853 0.5995 0.061 Uiso 1 calc . . R
C13A C 0.8316(2) 0.6742(3) 0.64429(14) 0.0511(10) Uani 1 d . . .
C14A C 0.7743(2) 0.6783(4) 0.67305(13) 0.0483(9) Uani 1 d . . .
C15A C 0.8781(3) 0.7704(4) 0.64531(18) 0.0692(13) Uani 1 d . . .
H15J H 0.9031 0.7786 0.6719 0.104 Uiso 1 calc . . GR
H15K H 0.8490 0.8304 0.6386 0.104 Uiso 1 calc . . GR
H15L H 0.9117 0.7629 0.6261 0.104 Uiso 1 calc . . GR
C16A C 0.8267(3) 0.6647(5) 0.56601(15) 0.0684(14) Uani 1 d . . .
C17A C 0.8772(4) 0.5982(7) 0.5544(2) 0.116(3) Uani 1 d . . .
H17A H 0.8894 0.5384 0.5693 0.140 Uiso 1 calc . . R
C18A C 0.9104(6) 0.6211(12) 0.5202(3) 0.167(5) Uani 1 d . . .
H18A H 0.9424 0.5741 0.5112 0.201 Uiso 1 calc . . R
C19A C 0.8962(7) 0.7099(14) 0.5002(3) 0.168(6) Uani 1 d . . .
H19A H 0.9200 0.7251 0.4781 0.202 Uiso 1 calc . . R
C20A C 0.8469(7) 0.7802(10) 0.5117(3) 0.154(5) Uani 1 d . . .
H20A H 0.8377 0.8421 0.4976 0.185 Uiso 1 calc . . R
C21A C 0.8115(4) 0.7560(6) 0.54487(19) 0.094(2) Uani 1 d . . .
H21A H 0.7775 0.8013 0.5528 0.113 Uiso 1 calc . . R


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C10 1.844(4) . ?
S1 C13 1.838(4) . ?
O1 N3 1.197(6) . ?
O2 N3 1.204(6) . ?
O3 C14 1.216(5) . ?
N1 C5 1.373(7) . ?
N1 C9 1.305(6) . ?
N2 H2 0.8600 . ?
N2 C10 1.461(5) . ?
N2 C14 1.360(6) . ?
N3 C11 1.519(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.335(11) . ?
C1 C6 1.420(8) . ?
C2 H2A 0.9300 . ?
C2 C3 1.388(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.359(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.407(8) . ?
C5 C6 1.388(9) . ?
C6 C7 1.407(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.371(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.409(7) . ?
C9 C10 1.496(6) . ?
C10 C11 1.542(6) . ?
C11 H11 0.9800 . ?
C11 C12 1.555(6) . ?
C12 H12 0.9800 . ?
C12 C13 1.578(7) . ?
C12 C16 1.517(6) . ?
C13 C14 1.529(6) . ?
C13 C15 1.500(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.383(8) . ?
C16 C21 1.350(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(12) . ?
C19 H19 0.9300 . ?
C19 C20 1.357(14) . ?
C20 H20 0.9300 . ?
C20 C21 1.403(11) . ?
C21 H21 0.9300 . ?
S1B C10B 1.850(4) . ?
S1B C13B 1.842(4) . ?
S1C C10C 1.851(3) . ?
S1C C13C 1.836(4) . ?
O1B N3B 1.208(5) . ?
O1C N3C 1.196(5) . ?
O2B N3B 1.205(6) . ?
O2C N3C 1.201(5) . ?
O3B C14B 1.215(5) . ?
O3C C14C 1.205(5) . ?
N1B C5B 1.365(6) . ?
N1B C9B 1.305(6) . ?
N1C C5C 1.367(5) . ?
N1C C9C 1.304(5) . ?
N2B H2B 0.8600 . ?
N2B C10B 1.455(5) . ?
N2B C14B 1.348(5) . ?
N2C H2C 0.8600 . ?
N2C C10C 1.457(5) . ?
N2C C14C 1.346(5) . ?
N3B C11B 1.507(5) . ?
N3C C11C 1.516(5) . ?
C1B H1B 0.9300 . ?
C1B C2B 1.359(10) . ?
C1B C6B 1.426(7) . ?
C1C H1C 0.9300 . ?
C1C C2C 1.341(10) . ?
C1C C6C 1.430(7) . ?
C2B H2BA 0.9300 . ?
C2B C3B 1.381(10) . ?
C2C H2CA 0.9300 . ?
C2C C3C 1.394(11) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.376(8) . ?
C3C H3C 0.9300 . ?
C3C C4C 1.384(8) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.411(7) . ?
C4C H4C 0.9300 . ?
C4C C5C 1.422(7) . ?
C5B C6B 1.400(7) . ?
C5C C6C 1.403(7) . ?
C6B C7B 1.388(8) . ?
C6C C7C 1.387(8) . ?
C7B H7B 0.9300 . ?
C7B C8B 1.372(7) . ?
C7C H7C 0.9300 . ?
C7C C8C 1.361(7) . ?
C8B H8B 0.9300 . ?
C8B C9B 1.404(6) . ?
C8C H8C 0.9300 . ?
C8C C9C 1.402(6) . ?
C9B C10B 1.507(6) . ?
C9C C10C 1.512(5) . ?
C10B C11B 1.540(6) . ?
C10C C11C 1.531(6) . ?
C11B H11B 0.9800 . ?
C11B C12B 1.549(6) . ?
C11C H11C 0.9800 . ?
C11C C12C 1.543(5) . ?
C12B H12B 0.9800 . ?
C12B C13B 1.562(7) . ?
C12B C16B 1.496(6) . ?
C12C H12C 0.9800 . ?
C12C C13C 1.583(6) . ?
C12C C16C 1.514(6) . ?
C13B C14B 1.533(6) . ?
C13B C15B 1.522(6) . ?
C13C C14C 1.540(5) . ?
C13C C15C 1.510(5) . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C15C H15G 0.9600 . ?
C15C H15H 0.9600 . ?
C15C H15I 0.9600 . ?
C16B C17B 1.385(7) . ?
C16B C21B 1.379(8) . ?
C16C C17C 1.360(8) . ?
C16C C21C 1.409(7) . ?
C17B H17B 0.9300 . ?
C17B C18B 1.384(8) . ?
C17C H17C 0.9300 . ?
C17C C18C 1.396(9) . ?
C18B H18B 0.9300 . ?
C18B C19B 1.323(13) . ?
C18C H18C 0.9300 . ?
C18C C19C 1.342(16) . ?
C19B H19B 0.9300 . ?
C19B C20B 1.380(14) . ?
C19C H19C 0.9300 . ?
C19C C20C 1.369(16) . ?
C20B H20B 0.9300 . ?
C20B C21B 1.402(10) . ?
C20C H20C 0.9300 . ?
C20C C21C 1.395(10) . ?
C21B H21B 0.9300 . ?
C21C H21C 0.9300 . ?
S1A C10A 1.853(4) . ?
S1A C13A 1.843(4) . ?
O1A N3A 1.204(5) . ?
O2A N3A 1.190(5) . ?
O3A C14A 1.217(5) . ?
N1A C5A 1.375(6) . ?
N1A C9A 1.310(6) . ?
N2A H2AA 0.8600 . ?
N2A C10A 1.446(5) . ?
N2A C14A 1.353(6) . ?
N3A C11A 1.508(5) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.344(11) . ?
C1A C6A 1.419(8) . ?
C2A H2AB 0.9300 . ?
C2A C3A 1.397(11) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.380(9) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.410(8) . ?
C5A C6A 1.392(8) . ?
C6A C7A 1.394(8) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.373(7) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.410(6) . ?
C9A C10A 1.500(6) . ?
C10A C11A 1.542(6) . ?
C11A H11A 0.9800 . ?
C11A C12A 1.550(6) . ?
C12A H12A 0.9800 . ?
C12A C13A 1.583(6) . ?
C12A C16A 1.521(6) . ?
C13A C14A 1.531(6) . ?
C13A C15A 1.518(6) . ?
C15A H15J 0.9600 . ?
C15A H15K 0.9600 . ?
C15A H15L 0.9600 . ?
C16A C17A 1.373(10) . ?
C16A C21A 1.383(9) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.398(10) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.333(19) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.386(18) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.396(11) . ?
C21A H21A 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
C13 S1 C10 80.1(2) . . ?
C9 N1 C5 118.1(5) . . ?
C10 N2 H2 124.1 . . ?
C14 N2 H2 124.1 . . ?
C14 N2 C10 111.8(3) . . ?
O1 N3 O2 124.8(5) . . ?
O1 N3 C11 116.2(5) . . ?
O2 N3 C11 119.0(4) . . ?
C2 C1 H1 119.3 . . ?
C2 C1 C6 121.4(8) . . ?
C6 C1 H1 119.3 . . ?
C1 C2 H2A 119.9 . . ?
C1 C2 C3 120.3(6) . . ?
C3 C2 H2A 119.9 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.7(7) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(8) . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 118.2(6) . . ?
N1 C5 C6 121.9(5) . . ?
C6 C5 C4 119.9(6) . . ?
C5 C6 C1 117.9(7) . . ?
C5 C6 C7 117.9(5) . . ?
C7 C6 C1 124.2(7) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(6) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 121.7 . . ?
C7 C8 C9 116.7(5) . . ?
C9 C8 H8 121.7 . . ?
N1 C9 C8 124.8(5) . . ?
N1 C9 C10 115.9(4) . . ?
C8 C9 C10 119.3(4) . . ?
N2 C10 S1 101.7(3) . . ?
N2 C10 C9 114.4(4) . . ?
N2 C10 C11 111.0(3) . . ?
C9 C10 S1 112.9(3) . . ?
C9 C10 C11 116.2(4) . . ?
C11 C10 S1 98.5(3) . . ?
N3 C11 C10 113.8(4) . . ?
N3 C11 H11 109.2 . . ?
N3 C11 C12 110.0(4) . . ?
C10 C11 H11 109.2 . . ?
C10 C11 C12 105.4(4) . . ?
C12 C11 H11 109.2 . . ?
C11 C12 H12 107.7 . . ?
C11 C12 C13 104.0(4) . . ?
C13 C12 H12 107.7 . . ?
C16 C12 C11 113.0(4) . . ?
C16 C12 H12 107.7 . . ?
C16 C12 C13 116.3(4) . . ?
C12 C13 S1 103.7(3) . . ?
C14 C13 S1 101.9(3) . . ?
C14 C13 C12 102.1(3) . . ?
C15 C13 S1 115.5(3) . . ?
C15 C13 C12 117.3(4) . . ?
C15 C13 C14 114.3(4) . . ?
O3 C14 N2 125.9(4) . . ?
O3 C14 C13 126.3(4) . . ?
N2 C14 C13 107.7(4) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C12 122.6(5) . . ?
C21 C16 C12 118.5(6) . . ?
C21 C16 C17 118.9(6) . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.2(7) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.0(8) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.1(7) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(9) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 120.5(8) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C13B S1B C10B 79.74(19) . . ?
C13C S1C C10C 79.89(16) . . ?
C9B N1B C5B 117.4(4) . . ?
C9C N1C C5C 116.9(4) . . ?
C10B N2B H2B 124.0 . . ?
C14B N2B H2B 124.0 . . ?
C14B N2B C10B 112.0(3) . . ?
C10C N2C H2C 123.7 . . ?
C14C N2C H2C 123.7 . . ?
C14C N2C C10C 112.7(3) . . ?
O1B N3B C11B 119.3(4) . . ?
O2B N3B O1B 124.3(5) . . ?
O2B N3B C11B 116.4(5) . . ?
O1C N3C O2C 124.3(4) . . ?
O1C N3C C11C 118.8(3) . . ?
O2C N3C C11C 116.9(4) . . ?
C2B C1B H1B 119.6 . . ?
C2B C1B C6B 120.8(6) . . ?
C6B C1B H1B 119.6 . . ?
C2C C1C H1C 118.8 . . ?
C2C C1C C6C 122.5(6) . . ?
C6C C1C H1C 118.8 . . ?
C1B C2B H2BA 119.7 . . ?
C1B C2B C3B 120.6(6) . . ?
C3B C2B H2BA 119.7 . . ?
C1C C2C H2CA 120.2 . . ?
C1C C2C C3C 119.5(5) . . ?
C3C C2C H2CA 120.2 . . ?
C2B C3B H3B 119.5 . . ?
C4B C3B C2B 121.0(6) . . ?
C4B C3B H3B 119.5 . . ?
C2C C3C H3C 119.2 . . ?
C4C C3C C2C 121.5(7) . . ?
C4C C3C H3C 119.2 . . ?
C3B C4B H4B 120.3 . . ?
C3B C4B C5B 119.3(6) . . ?
C5B C4B H4B 120.3 . . ?
C3C C4C H4C 120.6 . . ?
C3C C4C C5C 118.8(7) . . ?
C5C C4C H4C 120.6 . . ?
N1B C5B C4B 117.3(5) . . ?
N1B C5B C6B 122.4(5) . . ?
C6B C5B C4B 120.3(5) . . ?
N1C C5C C4C 117.6(5) . . ?
N1C C5C C6C 122.1(4) . . ?
C6C C5C C4C 120.3(5) . . ?
C5B C6B C1B 118.0(6) . . ?
C7B C6B C1B 124.2(6) . . ?
C7B C6B C5B 117.8(5) . . ?
C5C C6C C1C 117.4(6) . . ?
C7C C6C C1C 124.6(5) . . ?
C7C C6C C5C 118.0(4) . . ?
C6B C7B H7B 119.7 . . ?
C8B C7B C6B 120.6(5) . . ?
C8B C7B H7B 119.7 . . ?
C6C C7C H7C 119.8 . . ?
C8C C7C C6C 120.4(5) . . ?
C8C C7C H7C 119.8 . . ?
C7B C8B H8B 121.5 . . ?
C7B C8B C9B 117.0(5) . . ?
C9B C8B H8B 121.5 . . ?
C7C C8C H8C 121.4 . . ?
C7C C8C C9C 117.1(5) . . ?
C9C C8C H8C 121.4 . . ?
N1B C9B C8B 124.9(4) . . ?
N1B C9B C10B 116.5(4) . . ?
C8B C9B C10B 118.5(4) . . ?
N1C C9C C8C 125.4(4) . . ?
N1C C9C C10C 115.0(3) . . ?
C8C C9C C10C 119.5(4) . . ?
N2B C10B S1B 101.2(3) . . ?
N2B C10B C9B 115.4(3) . . ?
N2B C10B C11B 111.2(3) . . ?
C9B C10B S1B 112.6(3) . . ?
C9B C10B C11B 115.7(4) . . ?
C11B C10B S1B 98.5(3) . . ?
N2C C10C S1C 101.6(2) . . ?
N2C C10C C9C 114.3(3) . . ?
N2C C10C C11C 111.0(3) . . ?
C9C C10C S1C 113.2(2) . . ?
C9C C10C C11C 116.6(3) . . ?
C11C C10C S1C 98.0(2) . . ?
N3B C11B C10B 113.7(3) . . ?
N3B C11B H11B 108.8 . . ?
N3B C11B C12B 110.8(4) . . ?
C10B C11B H11B 108.8 . . ?
C10B C11B C12B 105.9(4) . . ?
C12B C11B H11B 108.8 . . ?
N3C C11C C10C 113.4(3) . . ?
N3C C11C H11C 108.9 . . ?
N3C C11C C12C 110.4(3) . . ?
C10C C11C H11C 108.9 . . ?
C10C C11C C12C 106.3(3) . . ?
C12C C11C H11C 108.9 . . ?
C11B C12B H12B 107.5 . . ?
C11B C12B C13B 103.9(4) . . ?
C13B C12B H12B 107.5 . . ?
C16B C12B C11B 113.4(4) . . ?
C16B C12B H12B 107.5 . . ?
C16B C12B C13B 116.6(4) . . ?
C11C C12C H12C 108.4 . . ?
C11C C12C C13C 103.5(3) . . ?
C13C C12C H12C 108.4 . . ?
C16C C12C C11C 114.1(4) . . ?
C16C C12C H12C 108.4 . . ?
C16C C12C C13C 113.8(3) . . ?
C12B C13B S1B 104.1(3) . . ?
C14B C13B S1B 100.8(3) . . ?
C14B C13B C12B 103.5(3) . . ?
C15B C13B S1B 114.3(3) . . ?
C15B C13B C12B 118.0(4) . . ?
C15B C13B C14B 114.1(4) . . ?
C12C C13C S1C 103.6(2) . . ?
C14C C13C S1C 101.7(3) . . ?
C14C C13C C12C 102.5(3) . . ?
C15C C13C S1C 115.5(3) . . ?
C15C C13C C12C 116.9(4) . . ?
C15C C13C C14C 114.6(3) . . ?
O3B C14B N2B 126.0(4) . . ?
O3B C14B C13B 125.9(4) . . ?
N2B C14B C13B 107.9(4) . . ?
O3C C14C N2C 127.6(4) . . ?
O3C C14C C13C 125.0(4) . . ?
N2C C14C C13C 107.2(3) . . ?
C13B C15B H15D 109.5 . . ?
C13B C15B H15E 109.5 . . ?
C13B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C13C C15C H15G 109.5 . . ?
C13C C15C H15H 109.5 . . ?
C13C C15C H15I 109.5 . . ?
H15G C15C H15H 109.5 . . ?
H15G C15C H15I 109.5 . . ?
H15H C15C H15I 109.5 . . ?
C17B C16B C12B 122.7(5) . . ?
C21B C16B C12B 119.1(5) . . ?
C21B C16B C17B 118.2(6) . . ?
C17C C16C C12C 123.7(5) . . ?
C17C C16C C21C 119.7(5) . . ?
C21C C16C C12C 116.6(5) . . ?
C16B C17B H17B 120.1 . . ?
C18B C17B C16B 119.9(7) . . ?
C18B C17B H17B 120.1 . . ?
C16C C17C H17C 120.1 . . ?
C16C C17C C18C 119.8(8) . . ?
C18C C17C H17C 120.1 . . ?
C17B C18B H18B 118.8 . . ?
C19B C18B C17B 122.4(8) . . ?
C19B C18B H18B 118.8 . . ?
C17C C18C H18C 119.4 . . ?
C19C C18C C17C 121.1(10) . . ?
C19C C18C H18C 119.4 . . ?
C18B C19B H19B 120.4 . . ?
C18B C19B C20B 119.2(7) . . ?
C20B C19B H19B 120.4 . . ?
C18C C19C H19C 120.0 . . ?
C18C C19C C20C 119.9(8) . . ?
C20C C19C H19C 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C19B C20B C21B 120.0(9) . . ?
C21B C20B H20B 120.0 . . ?
C19C C20C H20C 119.6 . . ?
C19C C20C C21C 120.8(9) . . ?
C21C C20C H20C 119.6 . . ?
C16B C21B C20B 120.2(8) . . ?
C16B C21B H21B 119.9 . . ?
C20B C21B H21B 119.9 . . ?
C16C C21C H21C 120.8 . . ?
C20C C21C C16C 118.5(8) . . ?
C20C C21C H21C 120.8 . . ?
C13A S1A C10A 80.08(18) . . ?
C9A N1A C5A 117.8(4) . . ?
C10A N2A H2AA 124.0 . . ?
C14A N2A H2AA 124.0 . . ?
C14A N2A C10A 111.9(3) . . ?
O1A N3A C11A 115.9(4) . . ?
O2A N3A O1A 124.4(4) . . ?
O2A N3A C11A 119.7(4) . . ?
C2A C1A H1A 120.2 . . ?
C2A C1A C6A 119.7(7) . . ?
C6A C1A H1A 120.2 . . ?
C1A C2A H2AB 119.2 . . ?
C1A C2A C3A 121.6(6) . . ?
C3A C2A H2AB 119.2 . . ?
C2A C3A H3A 119.8 . . ?
C4A C3A C2A 120.5(7) . . ?
C4A C3A H3A 119.8 . . ?
C3A C4A H4A 120.7 . . ?
C3A C4A C5A 118.5(7) . . ?
C5A C4A H4A 120.7 . . ?
N1A C5A C4A 117.3(5) . . ?
N1A C5A C6A 122.1(5) . . ?
C6A C5A C4A 120.6(5) . . ?
C5A C6A C1A 119.1(7) . . ?
C5A C6A C7A 118.1(5) . . ?
C7A C6A C1A 122.8(6) . . ?
C6A C7A H7A 119.8 . . ?
C8A C7A C6A 120.5(5) . . ?
C8A C7A H7A 119.8 . . ?
C7A C8A H8A 121.4 . . ?
C7A C8A C9A 117.2(5) . . ?
C9A C8A H8A 121.4 . . ?
N1A C9A C8A 124.3(4) . . ?
N1A C9A C10A 116.9(4) . . ?
C8A C9A C10A 118.8(4) . . ?
N2A C10A S1A 101.9(3) . . ?
N2A C10A C9A 114.3(3) . . ?
N2A C10A C11A 111.5(3) . . ?
C9A C10A S1A 112.7(3) . . ?
C9A C10A C11A 116.4(4) . . ?
C11A C10A S1A 97.9(3) . . ?
N3A C11A C10A 113.0(3) . . ?
N3A C11A H11A 109.3 . . ?
N3A C11A C12A 110.1(3) . . ?
C10A C11A H11A 109.3 . . ?
C10A C11A C12A 105.7(3) . . ?
C12A C11A H11A 109.3 . . ?
C11A C12A H12A 108.2 . . ?
C11A C12A C13A 104.0(3) . . ?
C13A C12A H12A 108.2 . . ?
C16A C12A C11A 114.0(4) . . ?
C16A C12A H12A 108.2 . . ?
C16A C12A C13A 114.1(4) . . ?
C12A C13A S1A 103.2(3) . . ?
C14A C13A S1A 100.9(3) . . ?
C14A C13A C12A 102.8(3) . . ?
C15A C13A S1A 116.0(3) . . ?
C15A C13A C12A 117.5(4) . . ?
C15A C13A C14A 114.3(4) . . ?
O3A C14A N2A 126.3(4) . . ?
O3A C14A C13A 125.2(4) . . ?
N2A C14A C13A 108.3(4) . . ?
C13A C15A H15J 109.5 . . ?
C13A C15A H15K 109.5 . . ?
C13A C15A H15L 109.5 . . ?
H15J C15A H15K 109.5 . . ?
H15J C15A H15L 109.5 . . ?
H15K C15A H15L 109.5 . . ?
C17A C16A C12A 122.6(6) . . ?
C17A C16A C21A 119.8(6) . . ?
C21A C16A C12A 117.6(6) . . ?
C16A C17A H17A 120.2 . . ?
C16A C17A C18A 119.6(9) . . ?
C18A C17A H17A 120.2 . . ?
C17A C18A H18A 119.8 . . ?
C19A C18A C17A 120.3(11) . . ?
C19A C18A H18A 119.8 . . ?
C18A C19A H19A 119.2 . . ?
C18A C19A C20A 121.6(9) . . ?
C20A C19A H19A 119.2 . . ?
C19A C20A H20A 120.8 . . ?
C19A C20A C21A 118.4(10) . . ?
C21A C20A H20A 120.8 . . ?
C16A C21A C20A 120.2(9) . . ?
C16A C21A H21A 119.9 . . ?
C20A C21A H21A 119.9 . . ?

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
N2 H2 O3A 0.86 2.29 2.969(5) 135.9 .
N2B H2B O3C 0.86 2.30 2.987(4) 137.4 3_445
N2C H2C O3B 0.86 2.26 2.949(4) 137.1 3
N2A H2AA O3 0.86 2.24 2.940(5) 138.0 .

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
S1 C10 C11 N3 -173.7(3) . . . . ?
S1 C10 C11 C12 -53.1(3) . . . . ?
S1 C13 C14 O3 144.7(4) . . . . ?
S1 C13 C14 N2 -38.1(4) . . . . ?
O1 N3 C11 C10 -141.0(6) . . . . ?
O1 N3 C11 C12 101.0(6) . . . . ?
O2 N3 C11 C10 39.3(7) . . . . ?
O2 N3 C11 C12 -78.6(6) . . . . ?
N1 C5 C6 C1 -179.0(5) . . . . ?
N1 C5 C6 C7 0.5(8) . . . . ?
N1 C9 C10 S1 -109.1(4) . . . . ?
N1 C9 C10 N2 135.1(4) . . . . ?
N1 C9 C10 C11 3.6(5) . . . . ?
N2 C10 C11 N3 -67.6(5) . . . . ?
N2 C10 C11 C12 53.0(4) . . . . ?
N3 C11 C12 C13 136.3(4) . . . . ?
N3 C11 C12 C16 -96.7(5) . . . . ?
C1 C2 C3 C4 -0.4(10) . . . . ?
C1 C6 C7 C8 179.8(6) . . . . ?
C2 C1 C6 C5 -0.5(9) . . . . ?
C2 C1 C6 C7 180.0(6) . . . . ?
C2 C3 C4 C5 0.5(9) . . . . ?
C3 C4 C5 N1 179.1(5) . . . . ?
C3 C4 C5 C6 -0.5(8) . . . . ?
C4 C5 C6 C1 0.6(8) . . . . ?
C4 C5 C6 C7 -179.9(5) . . . . ?
C5 N1 C9 C8 -0.2(6) . . . . ?
C5 N1 C9 C10 177.2(4) . . . . ?
C5 C6 C7 C8 0.3(8) . . . . ?
C6 C1 C2 C3 0.5(10) . . . . ?
C6 C7 C8 C9 -1.0(8) . . . . ?
C7 C8 C9 N1 0.9(7) . . . . ?
C7 C8 C9 C10 -176.4(5) . . . . ?
C8 C9 C10 S1 68.4(5) . . . . ?
C8 C9 C10 N2 -47.3(5) . . . . ?
C8 C9 C10 C11 -178.8(4) . . . . ?
C9 N1 C5 C4 179.8(4) . . . . ?
C9 N1 C5 C6 -0.6(7) . . . . ?
C9 C10 C11 N3 65.5(5) . . . . ?
C9 C10 C11 C12 -173.9(3) . . . . ?
C10 S1 C13 C12 -55.2(3) . . . . ?
C10 S1 C13 C14 50.6(3) . . . . ?
C10 S1 C13 C15 175.1(4) . . . . ?
C10 N2 C14 O3 175.5(4) . . . . ?
C10 N2 C14 C13 -1.7(5) . . . . ?
C10 C11 C12 C13 13.2(4) . . . . ?
C10 C11 C12 C16 140.2(4) . . . . ?
C11 C12 C13 S1 32.3(4) . . . . ?
C11 C12 C13 C14 -73.3(4) . . . . ?
C11 C12 C13 C15 161.0(4) . . . . ?
C11 C12 C16 C17 -43.0(7) . . . . ?
C11 C12 C16 C21 137.0(7) . . . . ?
C12 C13 C14 O3 -108.2(5) . . . . ?
C12 C13 C14 N2 69.0(4) . . . . ?
C12 C16 C17 C18 177.3(7) . . . . ?
C12 C16 C21 C20 -179.9(9) . . . . ?
C13 S1 C10 N2 -51.7(3) . . . . ?
C13 S1 C10 C9 -174.9(4) . . . . ?
C13 S1 C10 C11 61.9(3) . . . . ?
C13 C12 C16 C17 77.2(7) . . . . ?
C13 C12 C16 C21 -102.9(8) . . . . ?
C14 N2 C10 S1 40.6(4) . . . . ?
C14 N2 C10 C9 162.6(4) . . . . ?
C14 N2 C10 C11 -63.4(5) . . . . ?
C15 C13 C14 O3 19.4(7) . . . . ?
C15 C13 C14 N2 -163.4(4) . . . . ?
C16 C12 C13 S1 -92.6(4) . . . . ?
C16 C12 C13 C14 161.8(4) . . . . ?
C16 C12 C13 C15 36.1(6) . . . . ?
C16 C17 C18 C19 4.0(13) . . . . ?
C17 C16 C21 C20 0.1(15) . . . . ?
C17 C18 C19 C20 -2.7(18) . . . . ?
C18 C19 C20 C21 0(2) . . . . ?
C19 C20 C21 C16 1(2) . . . . ?
C21 C16 C17 C18 -2.6(12) . . . . ?
S1B C10B C11B N3B -174.0(3) . . . . ?
S1B C10B C11B C12B -52.2(3) . . . . ?
S1B C13B C14B O3B 144.3(4) . . . . ?
S1B C13B C14B N2B -39.4(4) . . . . ?
S1C C10C C11C N3C -174.8(3) . . . . ?
S1C C10C C11C C12C -53.3(3) . . . . ?
S1C C13C C14C O3C 144.4(4) . . . . ?
S1C C13C C14C N2C -39.0(3) . . . . ?
O1B N3B C11B C10B 37.7(6) . . . . ?
O1B N3B C11B C12B -81.4(6) . . . . ?
O1C N3C C11C C10C 41.6(5) . . . . ?
O1C N3C C11C C12C -77.5(5) . . . . ?
O2B N3B C11B C10B -141.3(6) . . . . ?
O2B N3B C11B C12B 99.6(6) . . . . ?
O2C N3C C11C C10C -138.2(4) . . . . ?
O2C N3C C11C C12C 102.7(5) . . . . ?
N1B C5B C6B C1B -179.7(4) . . . . ?
N1B C5B C6B C7B 0.8(6) . . . . ?
N1B C9B C10B S1B -109.3(3) . . . . ?
N1B C9B C10B N2B 135.2(4) . . . . ?
N1B C9B C10B C11B 2.9(5) . . . . ?
N1C C5C C6C C1C -178.7(4) . . . . ?
N1C C5C C6C C7C 2.0(6) . . . . ?
N1C C9C C10C S1C -108.8(3) . . . . ?
N1C C9C C10C N2C 135.5(3) . . . . ?
N1C C9C C10C C11C 3.8(4) . . . . ?
N2B C10B C11B N3B -68.4(5) . . . . ?
N2B C10B C11B C12B 53.4(4) . . . . ?
N2C C10C C11C N3C -69.0(4) . . . . ?
N2C C10C C11C C12C 52.5(4) . . . . ?
N3B C11B C12B C13B 135.9(4) . . . . ?
N3B C11B C12B C16B -96.5(5) . . . . ?
N3C C11C C12C C13C 136.7(3) . . . . ?
N3C C11C C12C C16C -99.0(4) . . . . ?
C1B C2B C3B C4B -0.7(9) . . . . ?
C1B C6B C7B C8B -179.4(5) . . . . ?
C1C C2C C3C C4C 0.4(9) . . . . ?
C1C C6C C7C C8C 179.8(5) . . . . ?
C2B C1B C6B C5B 0.3(7) . . . . ?
C2B C1B C6B C7B 179.7(5) . . . . ?
C2B C3B C4B C5B 0.0(8) . . . . ?
C2C C1C C6C C5C -1.5(7) . . . . ?
C2C C1C C6C C7C 177.7(5) . . . . ?
C2C C3C C4C C5C -0.3(8) . . . . ?
C3B C4B C5B N1B 179.7(4) . . . . ?
C3B C4B C5B C6B 0.7(7) . . . . ?
C3C C4C C5C N1C 179.5(5) . . . . ?
C3C C4C C5C C6C -0.8(7) . . . . ?
C4B C5B C6B C1B -0.9(6) . . . . ?
C4B C5B C6B C7B 179.6(4) . . . . ?
C4C C5C C6C C1C 1.6(6) . . . . ?
C4C C5C C6C C7C -177.6(4) . . . . ?
C5B N1B C9B C8B -0.2(6) . . . . ?
C5B N1B C9B C10B 177.4(3) . . . . ?
C5B C6B C7B C8B 0.0(7) . . . . ?
C5C N1C C9C C8C -1.3(5) . . . . ?
C5C N1C C9C C10C 175.6(3) . . . . ?
C5C C6C C7C C8C -1.0(7) . . . . ?
C6B C1B C2B C3B 0.5(8) . . . . ?
C6B C7B C8B C9B -0.8(7) . . . . ?
C6C C1C C2C C3C 0.5(8) . . . . ?
C6C C7C C8C C9C -1.0(7) . . . . ?
C7B C8B C9B N1B 0.9(7) . . . . ?
C7B C8B C9B C10B -176.6(4) . . . . ?
C7C C8C C9C N1C 2.3(6) . . . . ?
C7C C8C C9C C10C -174.5(4) . . . . ?
C8B C9B C10B S1B 68.5(4) . . . . ?
C8B C9B C10B N2B -47.0(5) . . . . ?
C8B C9B C10B C11B -179.3(3) . . . . ?
C8C C9C C10C S1C 68.3(4) . . . . ?
C8C C9C C10C N2C -47.4(4) . . . . ?
C8C C9C C10C C11C -179.1(3) . . . . ?
C9B N1B C5B C4B -179.6(4) . . . . ?
C9B N1B C5B C6B -0.7(6) . . . . ?
C9B C10B C11B N3B 65.8(5) . . . . ?
C9B C10B C11B C12B -172.4(3) . . . . ?
C9C N1C C5C C4C 178.8(4) . . . . ?
C9C N1C C5C C6C -0.9(6) . . . . ?
C9C C10C C11C N3C 64.2(4) . . . . ?
C9C C10C C11C C12C -174.3(3) . . . . ?
C10B S1B C13B C12B -55.6(3) . . . . ?
C10B S1B C13B C14B 51.5(3) . . . . ?
C10B S1B C13B C15B 174.3(4) . . . . ?
C10B N2B C14B O3B 175.3(4) . . . . ?
C10B N2B C14B C13B -0.9(5) . . . . ?
C10B C11B C12B C13B 12.1(4) . . . . ?
C10B C11B C12B C16B 139.7(4) . . . . ?
C10C S1C C13C C12C -55.4(2) . . . . ?
C10C S1C C13C C14C 50.8(2) . . . . ?
C10C S1C C13C C15C 175.5(4) . . . . ?
C10C N2C C14C O3C 175.7(4) . . . . ?
C10C N2C C14C C13C -0.8(4) . . . . ?
C10C C11C C12C C13C 13.3(4) . . . . ?
C10C C11C C12C C16C 137.6(3) . . . . ?
C11B C12B C13B S1B 33.3(3) . . . . ?
C11B C12B C13B C14B -71.6(4) . . . . ?
C11B C12B C13B C15B 161.2(3) . . . . ?
C11B C12B C16B C17B -45.4(8) . . . . ?
C11B C12B C16B C21B 135.7(7) . . . . ?
C11C C12C C13C S1C 32.7(3) . . . . ?
C11C C12C C13C C14C -72.9(3) . . . . ?
C11C C12C C13C C15C 160.9(3) . . . . ?
C11C C12C C16C C17C -38.6(7) . . . . ?
C11C C12C C16C C21C 141.2(5) . . . . ?
C12B C13B C14B O3B -108.2(5) . . . . ?
C12B C13B C14B N2B 68.0(4) . . . . ?
C12B C16B C17B C18B 178.3(7) . . . . ?
C12B C16B C21B C20B 178.9(9) . . . . ?
C12C C13C C14C O3C -108.7(4) . . . . ?
C12C C13C C14C N2C 68.0(4) . . . . ?
C12C C16C C17C C18C 177.9(7) . . . . ?
C12C C16C C21C C20C 179.4(6) . . . . ?
C13B S1B C10B N2B -52.6(3) . . . . ?
C13B S1B C10B C9B -176.4(4) . . . . ?
C13B S1B C10B C11B 61.1(3) . . . . ?
C13B C12B C16B C17B 75.3(7) . . . . ?
C13B C12B C16B C21B -103.6(7) . . . . ?
C13C S1C C10C N2C -51.5(3) . . . . ?
C13C S1C C10C C9C -174.5(3) . . . . ?
C13C S1C C10C C11C 62.0(2) . . . . ?
C13C C12C C16C C17C 79.9(7) . . . . ?
C13C C12C C16C C21C -100.4(5) . . . . ?
C14B N2B C10B S1B 40.8(4) . . . . ?
C14B N2B C10B C9B 162.6(4) . . . . ?
C14B N2B C10B C11B -63.1(4) . . . . ?
C14C N2C C10C S1C 39.9(4) . . . . ?
C14C N2C C10C C9C 162.1(3) . . . . ?
C14C N2C C10C C11C -63.5(4) . . . . ?
C15B C13B C14B O3B 21.4(7) . . . . ?
C15B C13B C14B N2B -162.4(4) . . . . ?
C15C C13C C14C O3C 19.0(6) . . . . ?
C15C C13C C14C N2C -164.3(4) . . . . ?
C16B C12B C13B S1B -92.3(4) . . . . ?
C16B C12B C13B C14B 162.8(4) . . . . ?
C16B C12B C13B C15B 35.6(5) . . . . ?
C16B C17B C18B C19B 3.4(14) . . . . ?
C16C C12C C13C S1C -91.8(4) . . . . ?
C16C C12C C13C C14C 162.7(4) . . . . ?
C16C C12C C13C C15C 36.4(5) . . . . ?
C16C C17C C18C C19C 5.1(16) . . . . ?
C17B C16B C21B C20B 0.0(14) . . . . ?
C17B C18B C19B C20B -1.0(18) . . . . ?
C17C C16C C21C C20C -0.8(10) . . . . ?
C17C C18C C19C C20C -5.4(19) . . . . ?
C18B C19B C20B C21B -2(2) . . . . ?
C18C C19C C20C C21C 2.6(17) . . . . ?
C19B C20B C21B C16B 2.4(19) . . . . ?
C19C C20C C21C C16C 0.5(13) . . . . ?
C21B C16B C17B C18B -2.8(11) . . . . ?
C21C C16C C17C C18C -1.9(11) . . . . ?
S1A C10A C11A N3A -173.8(3) . . . . ?
S1A C10A C11A C12A -53.2(3) . . . . ?
S1A C13A C14A O3A 145.7(4) . . . . ?
S1A C13A C14A N2A -39.1(4) . . . . ?
O1A N3A C11A C10A -139.7(5) . . . . ?
O1A N3A C11A C12A 102.3(5) . . . . ?
O2A N3A C11A C10A 38.4(6) . . . . ?
O2A N3A C11A C12A -79.6(5) . . . . ?
N1A C5A C6A C1A -177.6(4) . . . . ?
N1A C5A C6A C7A 2.2(7) . . . . ?
N1A C9A C10A S1A -107.5(4) . . . . ?
N1A C9A C10A N2A 136.8(4) . . . . ?
N1A C9A C10A C11A 4.5(5) . . . . ?
N2A C10A C11A N3A -67.7(4) . . . . ?
N2A C10A C11A C12A 52.9(4) . . . . ?
N3A C11A C12A C13A 135.6(3) . . . . ?
N3A C11A C12A C16A -99.6(4) . . . . ?
C1A C2A C3A C4A 0.8(10) . . . . ?
C1A C6A C7A C8A 178.3(5) . . . . ?
C2A C1A C6A C5A -0.8(8) . . . . ?
C2A C1A C6A C7A 179.4(6) . . . . ?
C2A C3A C4A C5A -0.4(9) . . . . ?
C3A C4A C5A N1A 178.2(5) . . . . ?
C3A C4A C5A C6A -0.6(8) . . . . ?
C4A C5A C6A C1A 1.2(7) . . . . ?
C4A C5A C6A C7A -179.0(5) . . . . ?
C5A N1A C9A C8A -1.4(6) . . . . ?
C5A N1A C9A C10A 178.1(4) . . . . ?
C5A C6A C7A C8A -1.5(7) . . . . ?
C6A C1A C2A C3A -0.1(10) . . . . ?
C6A C7A C8A C9A -0.5(7) . . . . ?
C7A C8A C9A N1A 2.0(7) . . . . ?
C7A C8A C9A C10A -177.5(4) . . . . ?
C8A C9A C10A S1A 72.1(4) . . . . ?
C8A C9A C10A N2A -43.6(5) . . . . ?
C8A C9A C10A C11A -175.9(4) . . . . ?
C9A N1A C5A C4A -179.6(4) . . . . ?
C9A N1A C5A C6A -0.8(6) . . . . ?
C9A C10A C11A N3A 65.9(5) . . . . ?
C9A C10A C11A C12A -173.6(3) . . . . ?
C10A S1A C13A C12A -55.5(3) . . . . ?
C10A S1A C13A C14A 50.5(3) . . . . ?
C10A S1A C13A C15A 174.5(4) . . . . ?
C10A N2A C14A O3A 174.7(4) . . . . ?
C10A N2A C14A C13A -0.4(4) . . . . ?
C10A C11A C12A C13A 13.2(4) . . . . ?
C10A C11A C12A C16A 138.1(4) . . . . ?
C11A C12A C13A S1A 32.7(3) . . . . ?
C11A C12A C13A C14A -71.9(4) . . . . ?
C11A C12A C13A C15A 161.7(4) . . . . ?
C11A C12A C16A C17A -39.3(8) . . . . ?
C11A C12A C16A C21A 142.9(5) . . . . ?
C12A C13A C14A O3A -108.0(5) . . . . ?
C12A C13A C14A N2A 67.2(4) . . . . ?
C12A C16A C17A C18A 179.1(8) . . . . ?
C12A C16A C21A C20A 178.3(7) . . . . ?
C13A S1A C10A N2A -51.8(3) . . . . ?
C13A S1A C10A C9A -174.7(3) . . . . ?
C13A S1A C10A C11A 62.2(3) . . . . ?
C13A C12A C16A C17A 80.0(7) . . . . ?
C13A C12A C16A C21A -97.8(6) . . . . ?
C14A N2A C10A S1A 39.7(4) . . . . ?
C14A N2A C10A C9A 161.6(4) . . . . ?
C14A N2A C10A C11A -63.8(4) . . . . ?
C15A C13A C14A O3A 20.5(6) . . . . ?
C15A C13A C14A N2A -164.3(4) . . . . ?
C16A C12A C13A S1A -92.1(4) . . . . ?
C16A C12A C13A C14A 163.3(4) . . . . ?
C16A C12A C13A C15A 36.9(6) . . . . ?
C16A C17A C18A C19A 4.1(18) . . . . ?
C17A C16A C21A C20A 0.5(11) . . . . ?
C17A C18A C19A C20A -2(2) . . . . ?
C18A C19A C20A C21A 0(2) . . . . ?
C19A C20A C21A C16A 1.3(14) . . . . ?
C21A C16A C17A C18A -3.1(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_zb33047
_database_code_depnum_ccdc_archive 'CCDC 1419583'
_audit_update_record             
;
2015-08-19 deposited with the CCDC.
2016-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H19 F3 N2 O3 S'
_chemical_formula_weight         484.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

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

_cell_length_a                   11.2983(4)
_cell_length_b                   40.617(2)
_cell_length_c                   11.3731(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.949(4)
_cell_angle_gamma                90
_cell_volume                     4806.0(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.662
_shelx_estimated_absorpt_T_min   0.732
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19277
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.221
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_full        67.078
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.732
_diffrn_reflns_point_group_measured_fraction_full 0.732
_reflns_number_total             12573
_reflns_number_gt                10148
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.443
_reflns_Friedel_fraction_max     0.456
_reflns_Friedel_fraction_full    0.456

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1102P)²+3.3396P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2364 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.032(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12573
_refine_ls_number_parameters     1233
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0784
_refine_ls_wR_factor_ref         0.2157
_refine_ls_wR_factor_gt          0.2049
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C -0.1872(5) 0.5479(2) 0.2425(5) 0.082(2) Uani 1 1 d . . . . .
H1 H -0.2204 0.5270 0.2164 0.098 Uiso 1 1 calc R U . . .
C1C C 0.8506(6) 0.5550(3) 0.6168(5) 0.102(3) Uani 1 1 d . . . . .
H1C H 0.8806 0.5340 0.6462 0.122 Uiso 1 1 calc R U . . .
C2 C -0.2539(5) 0.5726(2) 0.1831(5) 0.081(2) Uani 1 1 d . . . . .
H2 H -0.3330 0.5694 0.1160 0.097 Uiso 1 1 calc R U . . .
C2C C 0.9199(6) 0.5828(3) 0.6711(6) 0.114(4) Uani 1 1 d . . . . .
H2C H 0.9986 0.5800 0.7390 0.137 Uiso 1 1 calc R U . . .
C3 C -0.2061(5) 0.6053(2) 0.2205(6) 0.083(2) Uani 1 1 d . . . . .
H3 H -0.2540 0.6234 0.1783 0.100 Uiso 1 1 calc R U . . .
C3C C 0.8820(6) 0.6135(3) 0.6331(7) 0.117(4) Uani 1 1 d . . . . .
H3C H 0.9343 0.6312 0.6735 0.141 Uiso 1 1 calc R U . . .
C4 C -0.0906(5) 0.6095(2) 0.3178(6) 0.077(2) Uani 1 1 d . . . . .
H4 H -0.0589 0.6306 0.3411 0.092 Uiso 1 1 calc R U . . .
C4C C 0.7598(6) 0.6192(3) 0.5291(6) 0.103(3) Uani 1 1 d . . . . .
H4C H 0.7305 0.6404 0.5022 0.123 Uiso 1 1 calc R U . . .
C5 C -0.0176(4) 0.58229(18) 0.3844(5) 0.0590(17) Uani 1 1 d . . . . .
C5C C 0.6879(5) 0.5916(2) 0.4710(5) 0.069(2) Uani 1 1 d . . . . .
C6 C -0.0660(5) 0.5503(2) 0.3452(5) 0.0668(18) Uani 1 1 d . . . . .
C6C C 0.7329(5) 0.5600(2) 0.5154(5) 0.072(2) Uani 1 1 d . . . . .
C7 C 0.0070(5) 0.52388(19) 0.4143(5) 0.0665(18) Uani 1 1 d . . . . .
H7 H -0.0243 0.5025 0.3943 0.080 Uiso 1 1 calc R U . . .
C7C C 0.6544(5) 0.5332(2) 0.4499(5) 0.0782(19) Uani 1 1 d . . . . .
H7C H 0.6813 0.5117 0.4750 0.094 Uiso 1 1 calc R U . . .
C8 C 0.1254(5) 0.52897(18) 0.5120(5) 0.0624(17) Uani 1 1 d . . . . .
H8 H 0.1763 0.5114 0.5563 0.075 Uiso 1 1 calc R U . . .
C8C C 0.5387(5) 0.53859(18) 0.3497(5) 0.0686(18) Uani 1 1 d . . . . .
H8C H 0.4875 0.5212 0.3049 0.082 Uiso 1 1 calc R U . . .
C9 C 0.1649(4) 0.56112(15) 0.5412(3) 0.0465(13) Uani 1 1 d . . . . .
C9C C 0.5008(5) 0.57157(16) 0.3175(4) 0.0541(15) Uani 1 1 d . . . . .
C10 C 0.2949(4) 0.56861(15) 0.6438(4) 0.0496(13) Uani 1 1 d . . . . .
C10C C 0.3703(4) 0.57798(16) 0.2146(4) 0.0530(14) Uani 1 1 d . . . . .
C11 C 0.3310(4) 0.60552(16) 0.6705(5) 0.0525(14) Uani 1 1 d . . . . .
H11 H 0.3278 0.6160 0.5917 0.063 Uiso 1 1 calc R U . . .
C11C C 0.3353(5) 0.61481(16) 0.1766(5) 0.0541(14) Uani 1 1 d . . . . .
H11C H 0.3473 0.6275 0.2537 0.065 Uiso 1 1 calc R U . . .
C12 C 0.4755(4) 0.60428(16) 0.7698(5) 0.0522(14) Uani 1 1 d . . . . .
H12 H 0.4751 0.6084 0.8546 0.063 Uiso 1 1 calc R U . . .
C12C C 0.1875(5) 0.61376(17) 0.0889(5) 0.0588(16) Uani 1 1 d . . . . .
H12C H 0.1779 0.6182 0.0010 0.071 Uiso 1 1 calc R U . . .
C13 C 0.5169(5) 0.56717(18) 0.7668(5) 0.0595(16) Uani 1 1 d . . . . .
C13C C 0.1463(4) 0.57751(18) 0.0955(5) 0.0591(16) Uani 1 1 d . . . . .
C14 C 0.4450(4) 0.54912(16) 0.8385(4) 0.0504(14) Uani 1 1 d . . . . .
C14C C 0.2160(4) 0.55776(16) 0.0269(4) 0.0558(15) Uani 1 1 d . . . . .
C15 C 0.5625(6) 0.6290(2) 0.7490(7) 0.081(2) Uani 1 1 d . . . . .
C15C C 0.1086(5) 0.6386(2) 0.1246(6) 0.073(2) Uani 1 1 d . . . . .
C16 C 0.5311(6) 0.6430(2) 0.6255(7) 0.090(2) Uani 1 1 d . . . . .
H16A H 0.5015 0.6261 0.5620 0.135 Uiso 1 1 calc R U . . .
H16B H 0.6060 0.6533 0.6217 0.135 Uiso 1 1 calc R U . . .
H16C H 0.4646 0.6592 0.6098 0.135 Uiso 1 1 calc R U . . .
C16C C -0.0157(7) 0.6503(3) 0.0219(9) 0.113(3) Uani 1 1 d . . . . .
H16D H -0.0820 0.6506 0.0549 0.169 Uiso 1 1 calc R U . . .
H16E H -0.0400 0.6356 -0.0498 0.169 Uiso 1 1 calc R U . . .
H16F H -0.0042 0.6721 -0.0048 0.169 Uiso 1 1 calc R U . . .
C17 C 0.6609(4) 0.5596(2) 0.8199(5) 0.080(2) Uani 1 1 d . . . . .
H17A H 0.6735 0.5362 0.8190 0.119 Uiso 1 1 calc R U . . .
H17B H 0.7004 0.5676 0.9059 0.119 Uiso 1 1 calc R U . . .
H17C H 0.6993 0.5702 0.7680 0.119 Uiso 1 1 calc R U . . .
C17C C 0.0039(5) 0.5703(2) 0.0483(6) 0.085(2) Uani 1 1 d . . . . .
H17D H -0.0092 0.5469 0.0459 0.128 Uiso 1 1 calc R U . . .
H17E H -0.0389 0.5792 -0.0359 0.128 Uiso 1 1 calc R U . . .
H17F H -0.0305 0.5801 0.1049 0.128 Uiso 1 1 calc R U . . .
C18 C 0.2457(5) 0.62456(17) 0.7216(5) 0.0576(16) Uani 1 1 d . . . . .
C18C C 0.4175(5) 0.63013(16) 0.1109(5) 0.0563(15) Uani 1 1 d . . . . .
C19 C 0.1979(5) 0.65753(17) 0.6641(6) 0.0660(17) Uani 1 1 d . . . . .
C19C C 0.4151(6) 0.6663(2) 0.0925(8) 0.083(2) Uani 1 1 d . . . . .
C20 C 0.1808(7) 0.6664(2) 0.5383(7) 0.085(2) Uani 1 1 d . . . . .
H20 H 0.2035 0.6518 0.4877 0.102 Uiso 1 1 calc R U . . .
C20C C 0.3676(10) 0.6872(2) 0.1601(12) 0.144(4) Uani 1 1 d . . . . .
H20C H 0.3401 0.6788 0.2212 0.173 Uiso 1 1 calc R U . . .
C21 C 0.1307(10) 0.6965(3) 0.4913(10) 0.118(3) Uani 1 1 d . . . . .
H21 H 0.1200 0.7021 0.4084 0.142 Uiso 1 1 calc R U . . .
C21C C 0.3611(13) 0.7206(4) 0.1363(14) 0.171(5) Uani 1 1 d . U . . .
H21C H 0.3273 0.7353 0.1776 0.205 Uiso 1 1 calc R U . . .
C22 C 0.0964(11) 0.7184(2) 0.5615(10) 0.120(4) Uani 1 1 d D . . . .
C22C C 0.4076(12) 0.7305(2) 0.0482(13) 0.148(4) Uani 1 1 d D U . . .
C23 C 0.1128(10) 0.7107(3) 0.6892(12) 0.139(4) Uani 1 1 d . . . . .
H23 H 0.0918 0.7258 0.7394 0.167 Uiso 1 1 calc R U . . .
C23C C 0.4664(13) 0.7121(3) -0.0116(13) 0.169(5) Uani 1 1 d . . . . .
H23C H 0.5018 0.7210 -0.0660 0.203 Uiso 1 1 calc R U . . .
C24 C 0.1617(8) 0.6795(2) 0.7366(8) 0.093(2) Uani 1 1 d . . . . .
H24 H 0.1698 0.6735 0.8183 0.112 Uiso 1 1 calc R U . . .
C24C C 0.4693(10) 0.6791(2) 0.0156(10) 0.129(4) Uani 1 1 d . . . . .
H24C H 0.5103 0.6649 -0.0206 0.154 Uiso 1 1 calc R U . . .
C25 C 0.0347(15) 0.7513(3) 0.5007(19) 0.202(9) Uani 1 1 d D . . . .
C25C C 0.4083(15) 0.7659(3) 0.0390(14) 0.337(8) Uani 1 1 d D U . . .
F1 F -0.0027(13) 0.7688(2) 0.5839(12) 0.305(7) Uani 1 1 d D . . . .
F1C F 0.4803(10) 0.7808(3) -0.0147(11) 0.295(6) Uani 1 1 d D U . . .
F2 F 0.1132(10) 0.7690(2) 0.4812(13) 0.328(6) Uani 1 1 d . . . . .
F2C F 0.3044(11) 0.7803(3) -0.0498(12) 0.295(7) Uani 1 1 d D U . . .
F3 F -0.0698(11) 0.7480(3) 0.4143(12) 0.346(9) Uani 1 1 d D . . . .
F3C F 0.4282(15) 0.7873(3) 0.1339(10) 0.345(8) Uani 1 1 d D U . . .
N1 N 0.0970(4) 0.58761(13) 0.4828(4) 0.0530(12) Uani 1 1 d . . . . .
N1C N 0.5677(4) 0.59709(14) 0.3714(4) 0.0584(13) Uani 1 1 d . . . . .
N2 N 0.3186(3) 0.55082(12) 0.7623(3) 0.0493(11) Uani 1 1 d . . . . .
H2A H 0.2587 0.5423 0.7816 0.059 Uiso 1 1 calc R U . . .
N2C N 0.3411(4) 0.55827(13) 0.0999(4) 0.0568(13) Uani 1 1 d . . . . .
H2CA H 0.3982 0.5481 0.0813 0.068 Uiso 1 1 calc R U . . .
O1 O 0.4914(3) 0.53868(11) 0.9456(3) 0.0593(11) Uani 1 1 d . . . . .
O1C O 0.1634(3) 0.54610(12) -0.0817(3) 0.0644(12) Uani 1 1 d . . . . .
O2 O 0.6656(6) 0.6365(2) 0.8459(7) 0.151(3) Uani 1 1 d . . . . .
O2C O 0.1427(4) 0.64848(15) 0.2330(5) 0.0926(16) Uani 1 1 d . . . . .
O3 O 0.2245(4) 0.61527(12) 0.8106(3) 0.0687(12) Uani 1 1 d . . . . .
O3C O 0.4811(4) 0.61295(12) 0.0706(3) 0.0652(12) Uani 1 1 d . . . . .
S1 S 0.42913(11) 0.55381(4) 0.60305(11) 0.0550(3) Uani 1 1 d . . . . .
S1C S 0.23743(12) 0.56652(5) 0.26251(12) 0.0624(4) Uani 1 1 d . . . . .
C1A C 0.4427(5) 0.4469(2) 1.1351(5) 0.087(2) Uani 1 1 d . . . . .
H1A H 0.4754 0.4678 1.1632 0.105 Uiso 1 1 calc R U . . .
C2A C 0.4945(5) 0.4208(2) 1.2081(5) 0.087(3) Uani 1 1 d . . . . .
H2AA H 0.5624 0.4235 1.2867 0.105 Uiso 1 1 calc R U . . .
C3A C 0.4470(6) 0.3903(3) 1.1668(6) 0.087(3) Uani 1 1 d . . . . .
H3A H 0.4829 0.3722 1.2188 0.104 Uiso 1 1 calc R U . . .
C4A C 0.3470(6) 0.3852(2) 1.0497(5) 0.077(2) Uani 1 1 d . . . . .
H4A H 0.3179 0.3640 1.0230 0.092 Uiso 1 1 calc R U . . .
C5A C 0.2905(4) 0.41212(18) 0.9723(4) 0.0584(16) Uani 1 1 d . . . . .
C6A C 0.3394(5) 0.44345(18) 1.0161(5) 0.0665(18) Uani 1 1 d . . . . .
C7A C 0.2775(5) 0.47043(18) 0.9363(5) 0.0698(17) Uani 1 1 d . . . . .
H7A H 0.3056 0.4917 0.9624 0.084 Uiso 1 1 calc R U . . .
C8A C 0.1749(5) 0.46542(17) 0.8192(5) 0.0597(16) Uani 1 1 d . . . . .
H8A H 0.1315 0.4828 0.7670 0.072 Uiso 1 1 calc R U . . .
C9A C 0.1414(4) 0.43236(16) 0.7852(4) 0.0516(14) Uani 1 1 d . . . . .
C10A C 0.0378(4) 0.42448(15) 0.6569(4) 0.0494(14) Uani 1 1 d . . . . .
C11A C 0.0084(4) 0.38777(15) 0.6287(4) 0.0500(13) Uani 1 1 d . . . . .
H11A H 0.0876 0.3761 0.6380 0.060 Uiso 1 1 calc R U . . .
C12A C -0.0880(5) 0.38623(16) 0.4865(4) 0.0538(14) Uani 1 1 d . . . . .
H12A H -0.1748 0.3822 0.4831 0.065 Uiso 1 1 calc R U . . .
C13A C -0.0818(4) 0.42161(15) 0.4331(4) 0.0503(14) Uani 1 1 d . . . . .
C14A C -0.1507(4) 0.44266(15) 0.4960(4) 0.0521(14) Uani 1 1 d . . . . .
C15A C -0.0518(6) 0.35872(17) 0.4129(5) 0.0677(18) Uani 1 1 d . . . . .
C16A C -0.1567(9) 0.3454(2) 0.2988(7) 0.111(3) Uani 1 1 d . . . . .
H16G H -0.1210 0.3349 0.2445 0.167 Uiso 1 1 calc R U . . .
H16H H -0.2121 0.3631 0.2531 0.167 Uiso 1 1 calc R U . . .
H16I H -0.2053 0.3297 0.3246 0.167 Uiso 1 1 calc R U . . .
C17A C -0.1290(5) 0.42767(19) 0.2906(4) 0.0639(18) Uani 1 1 d . . . . .
H17G H -0.1250 0.4508 0.2751 0.096 Uiso 1 1 calc R U . . .
H17H H -0.2162 0.4202 0.2498 0.096 Uiso 1 1 calc R U . . .
H17I H -0.0757 0.4158 0.2568 0.096 Uiso 1 1 calc R U . . .
C18A C -0.0512(5) 0.37151(17) 0.7170(5) 0.0596(16) Uani 1 1 d . . . . .
C19A C -0.0042(7) 0.33921(18) 0.7757(6) 0.0713(19) Uani 1 1 d . . . . .
C20A C 0.1192(9) 0.3275(3) 0.7939(9) 0.106(3) Uani 1 1 d . . . . .
H20A H 0.1740 0.3395 0.7667 0.127 Uiso 1 1 calc R U . . .
C21A C 0.1553(12) 0.2972(3) 0.8547(12) 0.145(4) Uani 1 1 d . . . . .
H21A H 0.2368 0.2892 0.8685 0.174 Uiso 1 1 calc R U . . .
C22A C 0.0818(18) 0.2795(2) 0.8930(14) 0.187(8) Uani 1 1 d D . . . .
C23A C -0.0349(15) 0.2914(3) 0.8815(13) 0.194(6) Uani 1 1 d . . . . .
H23A H -0.0833 0.2797 0.9173 0.233 Uiso 1 1 calc R U . . .
C24A C -0.0855(10) 0.3219(3) 0.8151(9) 0.119(3) Uani 1 1 d . . . . .
H24A H -0.1682 0.3291 0.8002 0.142 Uiso 1 1 calc R U . . .
C25A C 0.1017(14) 0.2442(4) 0.9444(13) 0.372(9) Uani 1 1 d D U . . .
F1A F 0.0519(11) 0.2373(3) 1.0299(10) 0.348(6) Uani 1 1 d D . . . .
F2A F 0.2252(11) 0.2452(3) 1.0261(12) 0.488(9) Uani 1 1 d D . . . .
F3A F 0.117(2) 0.2243(3) 0.8591(13) 0.555(16) Uani 1 1 d D . . . .
N1A N 0.1927(4) 0.40684(13) 0.8562(4) 0.0551(12) Uani 1 1 d . . . . .
N2A N -0.0769(4) 0.44312(12) 0.6246(3) 0.0515(12) Uani 1 1 d . . . . .
H2AB H -0.0978 0.4535 0.6795 0.062 Uiso 1 1 calc R U . . .
O1A O -0.2588(3) 0.45452(12) 0.4423(3) 0.0613(11) Uani 1 1 d . . . . .
O2A O 0.0587(5) 0.34966(15) 0.4441(5) 0.0956(17) Uani 1 1 d . . . . .
O3A O -0.1365(4) 0.38559(14) 0.7366(4) 0.0760(13) Uani 1 1 d . . . . .
S1A S 0.08711(10) 0.43440(4) 0.52187(11) 0.0565(4) Uani 1 1 d . . . . .
C1B C 0.0499(5) 0.4463(2) 0.0818(5) 0.080(2) Uani 1 1 d . . . . .
H1B H 0.0194 0.4664 0.0424 0.096 Uiso 1 1 calc R U . . .
C2B C -0.0039(5) 0.4187(3) 0.0252(5) 0.095(3) Uani 1 1 d . . . . .
H2B H -0.0720 0.4194 -0.0540 0.114 Uiso 1 1 calc R U . . .
C3B C 0.0394(6) 0.3889(3) 0.0821(6) 0.091(3) Uani 1 1 d . . . . .
H3B H -0.0004 0.3699 0.0395 0.109 Uiso 1 1 calc R U . . .
C4B C 0.1367(5) 0.3860(2) 0.1966(6) 0.077(2) Uani 1 1 d . . . . .
H4B H 0.1636 0.3653 0.2321 0.092 Uiso 1 1 calc R U . . .
C5B C 0.1981(4) 0.41490(17) 0.2629(5) 0.0579(16) Uani 1 1 d . . . . .
C6B C 0.1565(4) 0.44552(18) 0.2051(5) 0.0611(17) Uani 1 1 d . . . . .
C7B C 0.2204(5) 0.47412(19) 0.2729(5) 0.0686(17) Uani 1 1 d . . . . .
H7B H 0.1961 0.4951 0.2390 0.082 Uiso 1 1 calc R U . . .
C8B C 0.3185(5) 0.46983(18) 0.3895(5) 0.0652(17) Uani 1 1 d . . . . .
H8B H 0.3606 0.4881 0.4363 0.078 Uiso 1 1 calc R U . . .
C9B C 0.3559(4) 0.43863(15) 0.4385(4) 0.0474(13) Uani 1 1 d . . . . .
C10B C 0.4561(4) 0.43366(16) 0.5700(4) 0.0490(13) Uani 1 1 d . . . . .
C11B C 0.4851(4) 0.39752(15) 0.6175(4) 0.0507(14) Uani 1 1 d . . . . .
H11B H 0.4049 0.3876 0.6148 0.061 Uiso 1 1 calc R U . . .
C12B C 0.5770(5) 0.40032(16) 0.7568(5) 0.0562(15) Uani 1 1 d . . . . .
H12B H 0.6629 0.3941 0.7628 0.067 Uiso 1 1 calc R U . . .
C13B C 0.5800(4) 0.43807(16) 0.7906(4) 0.0517(14) Uani 1 1 d . . . . .
C14B C 0.6530(4) 0.45302(18) 0.7156(5) 0.0585(15) Uani 1 1 d . . . . .
C15B C 0.5416(6) 0.37781(19) 0.8457(5) 0.0692(18) Uani 1 1 d . . . . .
C16B C 0.6429(8) 0.3672(2) 0.9666(7) 0.101(3) Uani 1 1 d . . . . .
H16J H 0.6053 0.3619 1.0267 0.151 Uiso 1 1 calc R U . . .
H16K H 0.7040 0.3847 1.0002 0.151 Uiso 1 1 calc R U . . .
H16L H 0.6855 0.3482 0.9519 0.151 Uiso 1 1 calc R U . . .
C17B C 0.6323(5) 0.4484(2) 0.9305(5) 0.0680(19) Uani 1 1 d . . . . .
H17J H 0.6185 0.4716 0.9362 0.102 Uiso 1 1 calc R U . . .
H17K H 0.7227 0.4438 0.9691 0.102 Uiso 1 1 calc R U . . .
H17L H 0.5886 0.4364 0.9743 0.102 Uiso 1 1 calc R U . . .
C18B C 0.5366(5) 0.37616(16) 0.5381(5) 0.0560(15) Uani 1 1 d . . . . .
C19B C 0.4994(7) 0.34117(19) 0.5212(7) 0.083(2) Uani 1 1 d . . . . .
C20B C 0.5835(10) 0.3203(3) 0.4980(11) 0.137(4) Uani 1 1 d . . . . .
H20B H 0.6558 0.3295 0.4912 0.165 Uiso 1 1 calc R U . . .
C21B C 0.5689(15) 0.2868(4) 0.4842(15) 0.183(3) Uani 1 1 d . U . . .
H21B H 0.6309 0.2725 0.4790 0.220 Uiso 1 1 calc R U . . .
C22B C 0.4538(14) 0.2777(3) 0.4792(14) 0.165(3) Uani 1 1 d D U . . .
C23B C 0.3546(15) 0.2959(3) 0.5002(14) 0.185(5) Uani 1 1 d . . . . .
H23B H 0.2803 0.2863 0.5013 0.221 Uiso 1 1 calc R U . . .
C24B C 0.3816(10) 0.3298(3) 0.5188(10) 0.132(4) Uani 1 1 d . . . . .
H24B H 0.3226 0.3442 0.5292 0.159 Uiso 1 1 calc R U . . .
C25B C 0.4120(15) 0.2422(3) 0.4706(14) 0.347(5) Uani 1 1 d D U . . .
F1B F 0.3356(12) 0.2281(4) 0.5229(16) 0.423(10) Uani 1 1 d D U . . .
F2B F 0.3639(15) 0.2312(2) 0.3511(11) 0.337(8) Uani 1 1 d D U . . .
F3B F 0.5092(11) 0.2203(3) 0.5184(13) 0.339(6) Uani 1 1 d D U . . .
N1B N 0.2982(4) 0.41176(14) 0.3793(4) 0.0564(13) Uani 1 1 d . . . . .
N2B N 0.5798(3) 0.45024(14) 0.5926(4) 0.0561(12) Uani 1 1 d . . . . .
H2BA H 0.6016 0.4573 0.5326 0.067 Uiso 1 1 calc R U . . .
O1B O 0.7643(3) 0.46302(13) 0.7625(3) 0.0707(13) Uani 1 1 d . . . . .
O2B O 0.4311(5) 0.36744(15) 0.8121(4) 0.0931(17) Uani 1 1 d . . . . .
O3B O 0.6104(4) 0.38676(13) 0.4944(4) 0.0703(12) Uani 1 1 d . . . . .
S1B S 0.41477(10) 0.45154(4) 0.69747(11) 0.0569(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.278(11) . ?
C1 C6 1.414(6) . ?
C1 H1 0.9300 . ?
C1C C2C 1.375(15) . ?
C1C C6C 1.394(7) . ?
C1C H1C 0.9300 . ?
C2 C3 1.435(12) . ?
C2 H2 0.9300 . ?
C2C C3C 1.335(16) . ?
C2C H2C 0.9300 . ?
C3 C4 1.353(8) . ?
C3 H3 0.9300 . ?
C3C C4C 1.444(9) . ?
C3C H3C 0.9300 . ?
C4 C5 1.409(10) . ?
C4 H4 0.9300 . ?
C4C C5C 1.394(12) . ?
C4C H4C 0.9300 . ?
C5 N1 1.359(6) . ?
C5 C6 1.413(10) . ?
C5C C6C 1.399(11) . ?
C5C N1C 1.406(6) . ?
C6 C7 1.395(10) . ?
C6C C7C 1.420(10) . ?
C7 C8 1.381(7) . ?
C7 H7 0.9300 . ?
C7C C8C 1.376(7) . ?
C7C H7C 0.9300 . ?
C8 C9 1.378(9) . ?
C8 H8 0.9300 . ?
C8C C9C 1.411(9) . ?
C8C H8C 0.9300 . ?
C9 N1 1.338(7) . ?
C9 C10 1.508(5) . ?
C9C N1C 1.288(8) . ?
C9C C10C 1.505(6) . ?
C10 N2 1.459(6) . ?
C10 C11 1.552(9) . ?
C10 S1 1.850(5) . ?
C10C N2C 1.454(7) . ?
C10C C11C 1.565(9) . ?
C10C S1C 1.846(5) . ?
C11 C18 1.518(8) . ?
C11 C12 1.582(6) . ?
C11 H11 0.9800 . ?
C11C C18C 1.533(8) . ?
C11C C12C 1.577(7) . ?
C11C H11C 0.9800 . ?
C12 C15 1.487(9) . ?
C12 C13 1.582(9) . ?
C12 H12 0.9800 . ?
C12C C15C 1.504(9) . ?
C12C C13C 1.555(10) . ?
C12C H12C 0.9800 . ?
C13 C17 1.530(7) . ?
C13 C14 1.543(8) . ?
C13 S1 1.819(5) . ?
C13C C17C 1.513(7) . ?
C13C C14C 1.534(8) . ?
C13C S1C 1.828(5) . ?
C14 O1 1.200(6) . ?
C14 N2 1.353(5) . ?
C14C O1C 1.237(6) . ?
C14C N2C 1.331(6) . ?
C15 O2 1.290(9) . ?
C15 C16 1.426(10) . ?
C15C O2C 1.207(8) . ?
C15C C16C 1.511(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16C H16D 0.9600 . ?
C16C H16E 0.9600 . ?
C16C H16F 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17C H17D 0.9600 . ?
C17C H17E 0.9600 . ?
C17C H17F 0.9600 . ?
C18 O3 1.189(7) . ?
C18 C19 1.495(9) . ?
C18C O3C 1.212(7) . ?
C18C C19C 1.484(10) . ?
C19 C24 1.380(11) . ?
C19 C20 1.414(10) . ?
C19C C24C 1.352(14) . ?
C19C C20C 1.387(14) . ?
C20 C21 1.366(13) . ?
C20 H20 0.9300 . ?
C20C C21C 1.379(18) . ?
C20C H20C 0.9300 . ?
C21 C22 1.349(15) . ?
C21 H21 0.9300 . ?
C21C C22C 1.36(2) . ?
C21C H21C 0.9300 . ?
C22 C23 1.426(16) . ?
C22 C25 1.542(13) . ?
C22C C23C 1.346(19) . ?
C22C C25C 1.440(12) . ?
C23 C24 1.404(14) . ?
C23 H23 0.9300 . ?
C23C C24C 1.373(16) . ?
C23C H23C 0.9300 . ?
C24 H24 0.9300 . ?
C24C H24C 0.9300 . ?
C25 F3 1.214(17) . ?
C25 F2 1.226(19) . ?
C25 F1 1.37(2) . ?
C25C F3C 1.334(15) . ?
C25C F1C 1.339(17) . ?
C25C F2C 1.347(15) . ?
N2 H2A 0.8600 . ?
N2C H2CA 0.8600 . ?
C1A C2A 1.333(12) . ?
C1A C6A 1.407(7) . ?
C1A H1A 0.9300 . ?
C2A C3A 1.361(13) . ?
C2A H2AA 0.9300 . ?
C3A C4A 1.385(8) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.393(10) . ?
C4A H4A 0.9300 . ?
C5A N1A 1.369(6) . ?
C5A C6A 1.399(10) . ?
C6A C7A 1.421(9) . ?
C7A C8A 1.399(7) . ?
C7A H7A 0.9300 . ?
C8A C9A 1.408(9) . ?
C8A H8A 0.9300 . ?
C9A N1A 1.302(7) . ?
C9A C10A 1.507(6) . ?
C10A N2A 1.420(6) . ?
C10A C11A 1.534(9) . ?
C10A S1A 1.871(5) . ?
C11A C18A 1.558(8) . ?
C11A C12A 1.560(6) . ?
C11A H11A 0.9800 . ?
C12A C15A 1.545(9) . ?
C12A C13A 1.572(9) . ?
C12A H12A 0.9800 . ?
C13A C14A 1.511(8) . ?
C13A C17A 1.515(6) . ?
C13A S1A 1.851(4) . ?
C14A O1A 1.230(6) . ?
C14A N2A 1.373(5) . ?
C15A O2A 1.213(8) . ?
C15A C16A 1.477(9) . ?
C16A H16G 0.9600 . ?
C16A H16H 0.9600 . ?
C16A H16I 0.9600 . ?
C17A H17G 0.9600 . ?
C17A H17H 0.9600 . ?
C17A H17I 0.9600 . ?
C18A O3A 1.214(7) . ?
C18A C19A 1.473(9) . ?
C19A C24A 1.365(12) . ?
C19A C20A 1.409(12) . ?
C20A C21A 1.394(14) . ?
C20A H20A 0.9300 . ?
C21A C22A 1.29(2) . ?
C21A H21A 0.9300 . ?
C22A C23A 1.36(2) . ?
C22A C25A 1.529(16) . ?
C23A C24A 1.445(16) . ?
C23A H23A 0.9300 . ?
C24A H24A 0.9300 . ?
C25A F3A 1.323(18) . ?
C25A F1A 1.330(16) . ?
C25A F2A 1.342(15) . ?
N2A H2AB 0.8600 . ?
C1B C2B 1.320(12) . ?
C1B C6B 1.449(7) . ?
C1B H1B 0.9300 . ?
C2B C3B 1.369(13) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.343(8) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.422(10) . ?
C4B H4B 0.9300 . ?
C5B N1B 1.372(6) . ?
C5B C6B 1.400(9) . ?
C6B C7B 1.425(9) . ?
C7B C8B 1.367(7) . ?
C7B H7B 0.9300 . ?
C8B C9B 1.383(9) . ?
C8B H8B 0.9300 . ?
C9B N1B 1.314(7) . ?
C9B C10B 1.496(6) . ?
C10B N2B 1.480(6) . ?
C10B C11B 1.555(9) . ?
C10B S1B 1.837(5) . ?
C11B C18B 1.522(8) . ?
C11B C12B 1.523(6) . ?
C11B H11B 0.9800 . ?
C12B C15B 1.527(9) . ?
C12B C13B 1.578(9) . ?
C12B H12B 0.9800 . ?
C13B C14B 1.525(8) . ?
C13B C17B 1.525(7) . ?
C13B S1B 1.834(4) . ?
C14B O1B 1.228(6) . ?
C14B N2B 1.323(6) . ?
C15B O2B 1.228(8) . ?
C15B C16B 1.469(9) . ?
C16B H16J 0.9600 . ?
C16B H16K 0.9600 . ?
C16B H16L 0.9600 . ?
C17B H17J 0.9600 . ?
C17B H17K 0.9600 . ?
C17B H17L 0.9600 . ?
C18B O3B 1.205(7) . ?
C18B C19B 1.473(10) . ?
C19B C20B 1.374(13) . ?
C19B C24B 1.399(13) . ?
C20B C21B 1.369(19) . ?
C20B H20B 0.9300 . ?
C21B C22B 1.33(2) . ?
C21B H21B 0.9300 . ?
C22B C23B 1.44(2) . ?
C22B C25B 1.509(16) . ?
C23B C24B 1.407(15) . ?
C23B H23B 0.9300 . ?
C24B H24B 0.9300 . ?
C25B F2B 1.329(16) . ?
C25B F1B 1.352(18) . ?
C25B F3B 1.353(16) . ?
N2B H2BA 0.8600 . ?

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
C2 C1 C6 124.3(8) . . ?
C2 C1 H1 117.8 . . ?
C6 C1 H1 117.8 . . ?
C2C C1C C6C 116.4(9) . . ?
C2C C1C H1C 121.8 . . ?
C6C C1C H1C 121.8 . . ?
C1 C2 C3 119.6(5) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C3C C2C C1C 124.5(6) . . ?
C3C C2C H2C 117.7 . . ?
C1C C2C H2C 117.7 . . ?
C4 C3 C2 119.4(7) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C2C C3C C4C 120.0(9) . . ?
C2C C3C H3C 120.0 . . ?
C4C C3C H3C 120.0 . . ?
C3 C4 C5 121.2(8) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C5C C4C C3C 116.9(9) . . ?
C5C C4C H4C 121.6 . . ?
C3C C4C H4C 121.6 . . ?
N1 C5 C4 119.2(6) . . ?
N1 C5 C6 122.3(6) . . ?
C4 C5 C6 118.5(5) . . ?
C4C C5C C6C 120.3(5) . . ?
C4C C5C N1C 117.0(7) . . ?
C6C C5C N1C 122.6(6) . . ?
C7 C6 C5 117.3(4) . . ?
C7 C6 C1 125.6(7) . . ?
C5 C6 C1 117.1(7) . . ?
C1C C6C C5C 121.9(8) . . ?
C1C C6C C7C 121.4(8) . . ?
C5C C6C C7C 116.7(5) . . ?
C8 C7 C6 120.9(7) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C8C C7C C6C 120.6(7) . . ?
C8C C7C H7C 119.7 . . ?
C6C C7C H7C 119.7 . . ?
C9 C8 C7 117.2(6) . . ?
C9 C8 H8 121.4 . . ?
C7 C8 H8 121.4 . . ?
C7C C8C C9C 117.5(6) . . ?
C7C C8C H8C 121.2 . . ?
C9C C8C H8C 121.2 . . ?
N1 C9 C8 125.0(4) . . ?
N1 C9 C10 114.8(5) . . ?
C8 C9 C10 120.2(5) . . ?
N1C C9C C8C 125.3(5) . . ?
N1C C9C C10C 116.5(5) . . ?
C8C C9C C10C 118.2(5) . . ?
N2 C10 C9 112.7(4) . . ?
N2 C10 C11 111.0(4) . . ?
C9 C10 C11 116.6(4) . . ?
N2 C10 S1 101.4(3) . . ?
C9 C10 S1 112.8(3) . . ?
C11 C10 S1 100.6(3) . . ?
N2C C10C C9C 114.4(5) . . ?
N2C C10C C11C 109.5(4) . . ?
C9C C10C C11C 116.5(5) . . ?
N2C C10C S1C 101.5(3) . . ?
C9C C10C S1C 112.9(4) . . ?
C11C C10C S1C 100.1(4) . . ?
C18 C11 C10 114.2(5) . . ?
C18 C11 C12 112.1(4) . . ?
C10 C11 C12 103.2(4) . . ?
C18 C11 H11 109.1 . . ?
C10 C11 H11 109.1 . . ?
C12 C11 H11 109.1 . . ?
C18C C11C C10C 112.7(5) . . ?
C18C C11C C12C 113.3(4) . . ?
C10C C11C C12C 103.9(5) . . ?
C18C C11C H11C 108.9 . . ?
C10C C11C H11C 108.9 . . ?
C12C C11C H11C 108.9 . . ?
C15 C12 C11 115.3(5) . . ?
C15 C12 C13 114.8(5) . . ?
C11 C12 C13 104.3(4) . . ?
C15 C12 H12 107.3 . . ?
C11 C12 H12 107.3 . . ?
C13 C12 H12 107.3 . . ?
C15C C12C C13C 113.8(5) . . ?
C15C C12C C11C 113.8(5) . . ?
C13C C12C C11C 105.0(4) . . ?
C15C C12C H12C 108.0 . . ?
C13C C12C H12C 108.0 . . ?
C11C C12C H12C 108.0 . . ?
C17 C13 C14 113.2(5) . . ?
C17 C13 C12 117.5(5) . . ?
C14 C13 C12 102.7(4) . . ?
C17 C13 S1 114.5(4) . . ?
C14 C13 S1 102.1(3) . . ?
C12 C13 S1 105.0(3) . . ?
C17C C13C C14C 113.8(5) . . ?
C17C C13C C12C 117.6(6) . . ?
C14C C13C C12C 104.3(4) . . ?
C17C C13C S1C 114.3(4) . . ?
C14C C13C S1C 102.0(4) . . ?
C12C C13C S1C 102.9(3) . . ?
O1 C14 N2 127.1(5) . . ?
O1 C14 C13 126.3(4) . . ?
N2 C14 C13 106.2(4) . . ?
O1C C14C N2C 127.5(5) . . ?
O1C C14C C13C 124.4(4) . . ?
N2C C14C C13C 107.8(4) . . ?
O2 C15 C16 122.8(7) . . ?
O2 C15 C12 117.1(7) . . ?
C16 C15 C12 120.0(6) . . ?
O2C C15C C12C 120.8(5) . . ?
O2C C15C C16C 121.1(7) . . ?
C12C C15C C16C 118.1(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15C C16C H16D 109.5 . . ?
C15C C16C H16E 109.5 . . ?
H16D C16C H16E 109.5 . . ?
C15C C16C H16F 109.5 . . ?
H16D C16C H16F 109.5 . . ?
H16E C16C H16F 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13C C17C H17D 109.5 . . ?
C13C C17C H17E 109.5 . . ?
H17D C17C H17E 109.5 . . ?
C13C C17C H17F 109.5 . . ?
H17D C17C H17F 109.5 . . ?
H17E C17C H17F 109.5 . . ?
O3 C18 C19 119.9(6) . . ?
O3 C18 C11 122.2(6) . . ?
C19 C18 C11 117.7(5) . . ?
O3C C18C C19C 119.9(6) . . ?
O3C C18C C11C 120.8(6) . . ?
C19C C18C C11C 119.3(6) . . ?
C24 C19 C20 119.0(7) . . ?
C24 C19 C18 117.2(6) . . ?
C20 C19 C18 123.7(6) . . ?
C24C C19C C20C 119.6(9) . . ?
C24C C19C C18C 119.0(8) . . ?
C20C C19C C18C 121.2(8) . . ?
C21 C20 C19 119.8(8) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C21C C20C C19C 119.7(12) . . ?
C21C C20C H20C 120.2 . . ?
C19C C20C H20C 120.2 . . ?
C22 C21 C20 121.9(10) . . ?
C22 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C22C C21C C20C 115.4(14) . . ?
C22C C21C H21C 122.3 . . ?
C20C C21C H21C 122.3 . . ?
C21 C22 C23 120.3(9) . . ?
C21 C22 C25 119.3(12) . . ?
C23 C22 C25 120.3(12) . . ?
C23C C22C C21C 128.0(12) . . ?
C23C C22C C25C 119.9(14) . . ?
C21C C22C C25C 111.3(14) . . ?
C24 C23 C22 117.8(10) . . ?
C24 C23 H23 121.1 . . ?
C22 C23 H23 121.1 . . ?
C22C C23C C24C 113.6(13) . . ?
C22C C23C H23C 123.2 . . ?
C24C C23C H23C 123.2 . . ?
C19 C24 C23 121.2(9) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C19C C24C C23C 122.9(12) . . ?
C19C C24C H24C 118.5 . . ?
C23C C24C H24C 118.5 . . ?
F3 C25 F2 117.7(18) . . ?
F3 C25 F1 98.8(14) . . ?
F2 C25 F1 105.2(12) . . ?
F3 C25 C22 113.1(11) . . ?
F2 C25 C22 110.9(13) . . ?
F1 C25 C22 110.1(15) . . ?
F3C C25C F1C 97.6(11) . . ?
F3C C25C F2C 98.4(11) . . ?
F1C C25C F2C 88.1(11) . . ?
F3C C25C C22C 126.5(14) . . ?
F1C C25C C22C 120.5(14) . . ?
F2C C25C C22C 117.4(12) . . ?
C9 N1 C5 117.3(5) . . ?
C9C N1C C5C 117.2(6) . . ?
C14 N2 C10 112.6(4) . . ?
C14 N2 H2A 123.7 . . ?
C10 N2 H2A 123.7 . . ?
C14C N2C C10C 112.5(4) . . ?
C14C N2C H2CA 123.7 . . ?
C10C N2C H2CA 123.7 . . ?
C13 S1 C10 79.6(2) . . ?
C13C S1C C10C 79.9(2) . . ?
C2A C1A C6A 121.2(8) . . ?
C2A C1A H1A 119.4 . . ?
C6A C1A H1A 119.4 . . ?
C1A C2A C3A 119.4(6) . . ?
C1A C2A H2AA 120.3 . . ?
C3A C2A H2AA 120.3 . . ?
C2A C3A C4A 122.1(8) . . ?
C2A C3A H3A 118.9 . . ?
C4A C3A H3A 118.9 . . ?
C3A C4A C5A 119.4(8) . . ?
C3A C4A H4A 120.3 . . ?
C5A C4A H4A 120.3 . . ?
N1A C5A C4A 119.0(6) . . ?
N1A C5A C6A 123.0(6) . . ?
C4A C5A C6A 118.0(5) . . ?
C5A C6A C1A 119.8(7) . . ?
C5A C6A C7A 116.5(4) . . ?
C1A C6A C7A 123.6(7) . . ?
C8A C7A C6A 121.0(6) . . ?
C8A C7A H7A 119.5 . . ?
C6A C7A H7A 119.5 . . ?
C7A C8A C9A 115.7(6) . . ?
C7A C8A H8A 122.1 . . ?
C9A C8A H8A 122.1 . . ?
N1A C9A C8A 125.6(4) . . ?
N1A C9A C10A 114.9(5) . . ?
C8A C9A C10A 119.5(5) . . ?
N2A C10A C9A 115.1(4) . . ?
N2A C10A C11A 111.3(4) . . ?
C9A C10A C11A 115.6(4) . . ?
N2A C10A S1A 101.9(3) . . ?
C9A C10A S1A 112.4(3) . . ?
C11A C10A S1A 98.4(3) . . ?
C10A C11A C18A 112.9(4) . . ?
C10A C11A C12A 105.2(4) . . ?
C18A C11A C12A 110.4(4) . . ?
C10A C11A H11A 109.4 . . ?
C18A C11A H11A 109.4 . . ?
C12A C11A H11A 109.4 . . ?
C15A C12A C11A 111.4(4) . . ?
C15A C12A C13A 113.0(5) . . ?
C11A C12A C13A 104.2(4) . . ?
C15A C12A H12A 109.4 . . ?
C11A C12A H12A 109.4 . . ?
C13A C12A H12A 109.4 . . ?
C14A C13A C17A 112.5(4) . . ?
C14A C13A C12A 103.0(4) . . ?
C17A C13A C12A 120.7(5) . . ?
C14A C13A S1A 101.3(3) . . ?
C17A C13A S1A 113.3(4) . . ?
C12A C13A S1A 103.8(3) . . ?
O1A C14A N2A 126.6(5) . . ?
O1A C14A C13A 125.6(4) . . ?
N2A C14A C13A 107.5(4) . . ?
O2A C15A C16A 121.9(7) . . ?
O2A C15A C12A 121.4(5) . . ?
C16A C15A C12A 116.7(6) . . ?
C15A C16A H16G 109.5 . . ?
C15A C16A H16H 109.5 . . ?
H16G C16A H16H 109.5 . . ?
C15A C16A H16I 109.5 . . ?
H16G C16A H16I 109.5 . . ?
H16H C16A H16I 109.5 . . ?
C13A C17A H17G 109.5 . . ?
C13A C17A H17H 109.5 . . ?
H17G C17A H17H 109.5 . . ?
C13A C17A H17I 109.5 . . ?
H17G C17A H17I 109.5 . . ?
H17H C17A H17I 109.5 . . ?
O3A C18A C19A 120.6(6) . . ?
O3A C18A C11A 119.5(6) . . ?
C19A C18A C11A 119.9(6) . . ?
C24A C19A C20A 122.1(8) . . ?
C24A C19A C18A 116.0(7) . . ?
C20A C19A C18A 121.9(7) . . ?
C21A C20A C19A 116.9(10) . . ?
C21A C20A H20A 121.5 . . ?
C19A C20A H20A 121.5 . . ?
C22A C21A C20A 123.7(12) . . ?
C22A C21A H21A 118.1 . . ?
C20A C21A H21A 118.1 . . ?
C21A C22A C23A 119.6(11) . . ?
C21A C22A C25A 129.1(16) . . ?
C23A C22A C25A 111.2(15) . . ?
C22A C23A C24A 121.7(13) . . ?
C22A C23A H23A 119.1 . . ?
C24A C23A H23A 119.2 . . ?
C19A C24A C23A 115.7(11) . . ?
C19A C24A H24A 122.2 . . ?
C23A C24A H24A 122.2 . . ?
F3A C25A F1A 128.1(16) . . ?
F3A C25A F2A 97.5(14) . . ?
F1A C25A F2A 97.0(11) . . ?
F3A C25A C22A 109.5(13) . . ?
F1A C25A C22A 116.0(14) . . ?
F2A C25A C22A 101.3(13) . . ?
C9A N1A C5A 118.0(5) . . ?
C14A N2A C10A 112.5(4) . . ?
C14A N2A H2AB 123.8 . . ?
C10A N2A H2AB 123.8 . . ?
C13A S1A C10A 79.3(2) . . ?
C2B C1B C6B 120.2(7) . . ?
C2B C1B H1B 119.9 . . ?
C6B C1B H1B 119.9 . . ?
C1B C2B C3B 120.7(6) . . ?
C1B C2B H2B 119.7 . . ?
C3B C2B H2B 119.7 . . ?
C4B C3B C2B 122.9(8) . . ?
C4B C3B H3B 118.5 . . ?
C2B C3B H3B 118.5 . . ?
C3B C4B C5B 119.1(8) . . ?
C3B C4B H4B 120.4 . . ?
C5B C4B H4B 120.4 . . ?
N1B C5B C6B 122.4(5) . . ?
N1B C5B C4B 118.9(6) . . ?
C6B C5B C4B 118.7(5) . . ?
C5B C6B C7B 117.6(4) . . ?
C5B C6B C1B 118.3(6) . . ?
C7B C6B C1B 124.0(6) . . ?
C8B C7B C6B 118.0(6) . . ?
C8B C7B H7B 121.0 . . ?
C6B C7B H7B 121.0 . . ?
C7B C8B C9B 120.8(6) . . ?
C7B C8B H8B 119.6 . . ?
C9B C8B H8B 119.6 . . ?
N1B C9B C8B 122.8(4) . . ?
N1B C9B C10B 115.5(5) . . ?
C8B C9B C10B 121.3(5) . . ?
N2B C10B C9B 114.1(4) . . ?
N2B C10B C11B 108.2(4) . . ?
C9B C10B C11B 116.7(5) . . ?
N2B C10B S1B 101.3(3) . . ?
C9B C10B S1B 114.2(3) . . ?
C11B C10B S1B 100.5(3) . . ?
C18B C11B C12B 113.3(4) . . ?
C18B C11B C10B 114.2(4) . . ?
C12B C11B C10B 104.9(4) . . ?
C18B C11B H11B 108.1 . . ?
C12B C11B H11B 108.1 . . ?
C10B C11B H11B 108.1 . . ?
C11B C12B C15B 113.3(5) . . ?
C11B C12B C13B 105.5(4) . . ?
C15B C12B C13B 114.0(5) . . ?
C11B C12B H12B 107.9 . . ?
C15B C12B H12B 107.9 . . ?
C13B C12B H12B 107.9 . . ?
C14B C13B C17B 113.6(5) . . ?
C14B C13B C12B 102.5(4) . . ?
C17B C13B C12B 118.9(5) . . ?
C14B C13B S1B 102.1(3) . . ?
C17B C13B S1B 114.4(4) . . ?
C12B C13B S1B 103.2(3) . . ?
O1B C14B N2B 126.8(5) . . ?
O1B C14B C13B 125.1(4) . . ?
N2B C14B C13B 107.8(4) . . ?
O2B C15B C16B 121.1(7) . . ?
O2B C15B C12B 119.7(5) . . ?
C16B C15B C12B 119.0(6) . . ?
C15B C16B H16J 109.5 . . ?
C15B C16B H16K 109.5 . . ?
H16J C16B H16K 109.5 . . ?
C15B C16B H16L 109.5 . . ?
H16J C16B H16L 109.5 . . ?
H16K C16B H16L 109.5 . . ?
C13B C17B H17J 109.5 . . ?
C13B C17B H17K 109.5 . . ?
H17J C17B H17K 109.5 . . ?
C13B C17B H17L 109.5 . . ?
H17J C17B H17L 109.5 . . ?
H17K C17B H17L 109.5 . . ?
O3B C18B C19B 119.9(6) . . ?
O3B C18B C11B 121.9(6) . . ?
C19B C18B C11B 118.1(6) . . ?
C20B C19B C24B 121.0(9) . . ?
C20B C19B C18B 115.9(8) . . ?
C24B C19B C18B 122.9(7) . . ?
C21B C20B C19B 125.0(13) . . ?
C21B C20B H20B 117.5 . . ?
C19B C20B H20B 117.5 . . ?
C22B C21B C20B 110.7(14) . . ?
C22B C21B H21B 124.7 . . ?
C20B C21B H21B 124.7 . . ?
C21B C22B C23B 131.3(13) . . ?
C21B C22B C25B 123.0(15) . . ?
C23B C22B C25B 104.9(13) . . ?
C24B C23B C22B 112.9(13) . . ?
C24B C23B H23B 123.5 . . ?
C22B C23B H23B 123.5 . . ?
C19B C24B C23B 118.4(11) . . ?
C19B C24B H24B 120.8 . . ?
C23B C24B H24B 120.8 . . ?
F2B C25B F1B 103.4(14) . . ?
F2B C25B F3B 97.7(13) . . ?
F1B C25B F3B 95.9(12) . . ?
F2B C25B C22B 112.4(13) . . ?
F1B C25B C22B 127.8(16) . . ?
F3B C25B C22B 114.7(13) . . ?
C9B N1B C5B 118.4(5) . . ?
C14B N2B C10B 112.4(4) . . ?
C14B N2B H2BA 123.8 . . ?
C10B N2B H2BA 123.8 . . ?
C13B S1B C10B 79.8(2) . . ?

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 -0.1(10) . . . . ?
C6C C1C C2C C3C -0.1(11) . . . . ?
C1 C2 C3 C4 0.3(10) . . . . ?
C1C C2C C3C C4C 0.8(12) . . . . ?
C2 C3 C4 C5 -1.1(10) . . . . ?
C2C C3C C4C C5C -1.5(11) . . . . ?
C3 C4 C5 N1 -179.0(6) . . . . ?
C3 C4 C5 C6 1.6(9) . . . . ?
C3C C4C C5C C6C 1.5(10) . . . . ?
C3C C4C C5C N1C 178.7(6) . . . . ?
N1 C5 C6 C7 1.8(8) . . . . ?
C4 C5 C6 C7 -178.8(6) . . . . ?
N1 C5 C6 C1 179.3(5) . . . . ?
C4 C5 C6 C1 -1.4(8) . . . . ?
C2 C1 C6 C7 177.9(6) . . . . ?
C2 C1 C6 C5 0.7(9) . . . . ?
C2C C1C C6C C5C 0.1(9) . . . . ?
C2C C1C C6C C7C 178.5(6) . . . . ?
C4C C5C C6C C1C -0.9(9) . . . . ?
N1C C5C C6C C1C -177.9(5) . . . . ?
C4C C5C C6C C7C -179.3(6) . . . . ?
N1C C5C C6C C7C 3.6(9) . . . . ?
C5 C6 C7 C8 -3.7(9) . . . . ?
C1 C6 C7 C8 179.1(6) . . . . ?
C1C C6C C7C C8C -179.8(6) . . . . ?
C5C C6C C7C C8C -1.3(9) . . . . ?
C6 C7 C8 C9 2.7(9) . . . . ?
C6C C7C C8C C9C -1.5(9) . . . . ?
C7 C8 C9 N1 0.5(8) . . . . ?
C7 C8 C9 C10 -177.9(5) . . . . ?
C7C C8C C9C N1C 2.6(9) . . . . ?
C7C C8C C9C C10C -175.6(5) . . . . ?
N1 C9 C10 N2 131.8(5) . . . . ?
C8 C9 C10 N2 -49.6(6) . . . . ?
N1 C9 C10 C11 1.7(6) . . . . ?
C8 C9 C10 C11 -179.8(5) . . . . ?
N1 C9 C10 S1 -114.1(4) . . . . ?
C8 C9 C10 S1 64.5(6) . . . . ?
N1C C9C C10C N2C 134.5(5) . . . . ?
C8C C9C C10C N2C -47.2(7) . . . . ?
N1C C9C C10C C11C 4.9(7) . . . . ?
C8C C9C C10C C11C -176.7(5) . . . . ?
N1C C9C C10C S1C -110.0(5) . . . . ?
C8C C9C C10C S1C 68.3(6) . . . . ?
N2 C10 C11 C18 -67.0(5) . . . . ?
C9 C10 C11 C18 64.0(5) . . . . ?
S1 C10 C11 C18 -173.7(3) . . . . ?
N2 C10 C11 C12 54.9(5) . . . . ?
C9 C10 C11 C12 -174.1(4) . . . . ?
S1 C10 C11 C12 -51.8(4) . . . . ?
N2C C10C C11C C18C -64.5(5) . . . . ?
C9C C10C C11C C18C 67.3(6) . . . . ?
S1C C10C C11C C18C -170.7(3) . . . . ?
N2C C10C C11C C12C 58.6(5) . . . . ?
C9C C10C C11C C12C -169.6(4) . . . . ?
S1C C10C C11C C12C -47.6(4) . . . . ?
C18 C11 C12 C15 -97.9(6) . . . . ?
C10 C11 C12 C15 138.9(5) . . . . ?
C18 C11 C12 C13 135.3(5) . . . . ?
C10 C11 C12 C13 12.0(5) . . . . ?
C18C C11C C12C C15C -106.2(6) . . . . ?
C10C C11C C12C C15C 131.1(5) . . . . ?
C18C C11C C12C C13C 128.8(5) . . . . ?
C10C C11C C12C C13C 6.1(5) . . . . ?
C15 C12 C13 C17 34.6(7) . . . . ?
C11 C12 C13 C17 161.7(5) . . . . ?
C15 C12 C13 C14 159.6(4) . . . . ?
C11 C12 C13 C14 -73.3(4) . . . . ?
C15 C12 C13 S1 -93.9(5) . . . . ?
C11 C12 C13 S1 33.1(5) . . . . ?
C15C C12C C13C C17C 40.1(7) . . . . ?
C11C C12C C13C C17C 165.1(5) . . . . ?
C15C C12C C13C C14C 167.3(4) . . . . ?
C11C C12C C13C C14C -67.7(5) . . . . ?
C15C C12C C13C S1C -86.6(4) . . . . ?
C11C C12C C13C S1C 38.5(5) . . . . ?
C17 C13 C14 O1 22.9(9) . . . . ?
C12 C13 C14 O1 -104.8(6) . . . . ?
S1 C13 C14 O1 146.6(6) . . . . ?
C17 C13 C14 N2 -163.8(5) . . . . ?
C12 C13 C14 N2 68.5(5) . . . . ?
S1 C13 C14 N2 -40.1(5) . . . . ?
C17C C13C C14C O1C 24.2(9) . . . . ?
C12C C13C C14C O1C -105.3(6) . . . . ?
S1C C13C C14C O1C 147.8(6) . . . . ?
C17C C13C C14C N2C -161.1(6) . . . . ?
C12C C13C C14C N2C 69.4(5) . . . . ?
S1C C13C C14C N2C -37.5(6) . . . . ?
C11 C12 C15 O2 157.6(7) . . . . ?
C13 C12 C15 O2 -81.1(8) . . . . ?
C11 C12 C15 C16 -23.0(9) . . . . ?
C13 C12 C15 C16 98.2(7) . . . . ?
C13C C12C C15C O2C 93.0(8) . . . . ?
C11C C12C C15C O2C -27.2(10) . . . . ?
C13C C12C C15C C16C -85.6(8) . . . . ?
C11C C12C C15C C16C 154.2(7) . . . . ?
C10 C11 C18 O3 51.3(6) . . . . ?
C12 C11 C18 O3 -65.6(7) . . . . ?
C10 C11 C18 C19 -134.6(5) . . . . ?
C12 C11 C18 C19 108.6(5) . . . . ?
C10C C11C C18C O3C 14.5(6) . . . . ?
C12C C11C C18C O3C -103.2(6) . . . . ?
C10C C11C C18C C19C -167.7(5) . . . . ?
C12C C11C C18C C19C 74.6(7) . . . . ?
O3 C18 C19 C24 17.1(8) . . . . ?
C11 C18 C19 C24 -157.2(6) . . . . ?
O3 C18 C19 C20 -158.8(6) . . . . ?
C11 C18 C19 C20 26.8(8) . . . . ?
O3C C18C C19C C24C 9.3(9) . . . . ?
C11C C18C C19C C24C -168.5(6) . . . . ?
O3C C18C C19C C20C -165.7(7) . . . . ?
C11C C18C C19C C20C 16.5(9) . . . . ?
C24 C19 C20 C21 0.9(11) . . . . ?
C18 C19 C20 C21 176.8(7) . . . . ?
C24C C19C C20C C21C 8.1(14) . . . . ?
C18C C19C C20C C21C -176.9(9) . . . . ?
C19 C20 C21 C22 -0.1(15) . . . . ?
C19C C20C C21C C22C -2.1(17) . . . . ?
C20 C21 C22 C23 0.5(17) . . . . ?
C20 C21 C22 C25 -177.2(11) . . . . ?
C20C C21C C22C C23C -5(2) . . . . ?
C20C C21C C22C C25C -174.4(11) . . . . ?
C21 C22 C23 C24 -1.8(17) . . . . ?
C25 C22 C23 C24 175.9(10) . . . . ?
C21C C22C C23C C24C 5(2) . . . . ?
C25C C22C C23C C24C 173.9(11) . . . . ?
C20 C19 C24 C23 -2.3(12) . . . . ?
C18 C19 C24 C23 -178.4(8) . . . . ?
C22 C23 C24 C19 2.7(15) . . . . ?
C20C C19C C24C C23C -8.0(15) . . . . ?
C18C C19C C24C C23C 176.9(9) . . . . ?
C22C C23C C24C C19C 1.6(17) . . . . ?
C21 C22 C25 F3 66(2) . . . . ?
C23 C22 C25 F3 -112.2(19) . . . . ?
C21 C22 C25 F2 -69.1(18) . . . . ?
C23 C22 C25 F2 113.2(18) . . . . ?
C21 C22 C25 F1 174.9(12) . . . . ?
C23 C22 C25 F1 -2.8(18) . . . . ?
C23C C22C C25C F3C -137.2(17) . . . . ?
C21C C22C C25C F3C 33(2) . . . . ?
C23C C22C C25C F1C -8(2) . . . . ?
C21C C22C C25C F1C 162.0(12) . . . . ?
C23C C22C C25C F2C 96.7(19) . . . . ?
C21C C22C C25C F2C -92.8(17) . . . . ?
C8 C9 N1 C5 -2.3(7) . . . . ?
C10 C9 N1 C5 176.1(4) . . . . ?
C4 C5 N1 C9 -178.3(5) . . . . ?
C6 C5 N1 C9 1.1(7) . . . . ?
C8C C9C N1C C5C -0.4(9) . . . . ?
C10C C9C N1C C5C 177.8(5) . . . . ?
C4C C5C N1C C9C -179.9(6) . . . . ?
C6C C5C N1C C9C -2.8(8) . . . . ?
O1 C14 N2 C10 172.8(6) . . . . ?
C13 C14 N2 C10 -0.3(6) . . . . ?
C9 C10 N2 C14 160.6(5) . . . . ?
C11 C10 N2 C14 -66.4(6) . . . . ?
S1 C10 N2 C14 39.8(5) . . . . ?
O1C C14C N2C C10C 172.0(6) . . . . ?
C13C C14C N2C C10C -2.5(7) . . . . ?
C9C C10C N2C C14C 162.8(5) . . . . ?
C11C C10C N2C C14C -64.2(6) . . . . ?
S1C C10C N2C C14C 40.9(6) . . . . ?
C17 C13 S1 C10 174.8(6) . . . . ?
C14 C13 S1 C10 52.0(4) . . . . ?
C12 C13 S1 C10 -54.9(4) . . . . ?
N2 C10 S1 C13 -52.1(4) . . . . ?
C9 C10 S1 C13 -172.9(5) . . . . ?
C11 C10 S1 C13 62.1(3) . . . . ?
C17C C13C S1C C10C 173.2(6) . . . . ?
C14C C13C S1C C10C 49.9(4) . . . . ?
C12C C13C S1C C10C -58.1(4) . . . . ?
N2C C10C S1C C13C -51.4(4) . . . . ?
C9C C10C S1C C13C -174.4(5) . . . . ?
C11C C10C S1C C13C 61.1(3) . . . . ?
C6A C1A C2A C3A 0.3(9) . . . . ?
C1A C2A C3A C4A 0.9(10) . . . . ?
C2A C3A C4A C5A -1.6(10) . . . . ?
C3A C4A C5A N1A 179.3(5) . . . . ?
C3A C4A C5A C6A 1.1(9) . . . . ?
N1A C5A C6A C1A -178.1(5) . . . . ?
C4A C5A C6A C1A 0.1(8) . . . . ?
N1A C5A C6A C7A 3.3(8) . . . . ?
C4A C5A C6A C7A -178.5(6) . . . . ?
C2A C1A C6A C5A -0.8(8) . . . . ?
C2A C1A C6A C7A 177.7(6) . . . . ?
C5A C6A C7A C8A -1.3(9) . . . . ?
C1A C6A C7A C8A -179.8(5) . . . . ?
C6A C7A C8A C9A -2.1(8) . . . . ?
C7A C8A C9A N1A 4.1(8) . . . . ?
C7A C8A C9A C10A -176.1(5) . . . . ?
N1A C9A C10A N2A 131.7(5) . . . . ?
C8A C9A C10A N2A -48.2(7) . . . . ?
N1A C9A C10A C11A -0.2(6) . . . . ?
C8A C9A C10A C11A 179.9(5) . . . . ?
N1A C9A C10A S1A -112.2(5) . . . . ?
C8A C9A C10A S1A 67.9(6) . . . . ?
N2A C10A C11A C18A -67.5(5) . . . . ?
C9A C10A C11A C18A 66.3(5) . . . . ?
S1A C10A C11A C18A -173.8(3) . . . . ?
N2A C10A C11A C12A 53.0(5) . . . . ?
C9A C10A C11A C12A -173.3(4) . . . . ?
S1A C10A C11A C12A -53.4(4) . . . . ?
C10A C11A C12A C15A 135.4(5) . . . . ?
C18A C11A C12A C15A -102.5(6) . . . . ?
C10A C11A C12A C13A 13.3(5) . . . . ?
C18A C11A C12A C13A 135.4(5) . . . . ?
C15A C12A C13A C14A 166.6(4) . . . . ?
C11A C12A C13A C14A -72.3(4) . . . . ?
C15A C12A C13A C17A 40.2(6) . . . . ?
C11A C12A C13A C17A 161.3(4) . . . . ?
C15A C12A C13A S1A -88.1(4) . . . . ?
C11A C12A C13A S1A 33.0(4) . . . . ?
C17A C13A C14A O1A 24.4(8) . . . . ?
C12A C13A C14A O1A -107.1(6) . . . . ?
S1A C13A C14A O1A 145.7(5) . . . . ?
C17A C13A C14A N2A -161.7(5) . . . . ?
C12A C13A C14A N2A 66.8(5) . . . . ?
S1A C13A C14A N2A -40.4(5) . . . . ?
C11A C12A C15A O2A -27.6(9) . . . . ?
C13A C12A C15A O2A 89.3(7) . . . . ?
C11A C12A C15A C16A 155.8(6) . . . . ?
C13A C12A C15A C16A -87.3(7) . . . . ?
C10A C11A C18A O3A 45.1(6) . . . . ?
C12A C11A C18A O3A -72.4(7) . . . . ?
C10A C11A C18A C19A -135.2(5) . . . . ?
C12A C11A C18A C19A 107.4(6) . . . . ?
O3A C18A C19A C24A 20.7(9) . . . . ?
C11A C18A C19A C24A -159.1(6) . . . . ?
O3A C18A C19A C20A -157.2(7) . . . . ?
C11A C18A C19A C20A 23.0(9) . . . . ?
C24A C19A C20A C21A -0.1(13) . . . . ?
C18A C19A C20A C21A 177.6(8) . . . . ?
C19A C20A C21A C22A 0.8(18) . . . . ?
C20A C21A C22A C23A -4(2) . . . . ?
C20A C21A C22A C25A 171.2(12) . . . . ?
C21A C22A C23A C24A 7(2) . . . . ?
C25A C22A C23A C24A -169.3(12) . . . . ?
C20A C19A C24A C23A 2.5(13) . . . . ?
C18A C19A C24A C23A -175.3(9) . . . . ?
C22A C23A C24A C19A -5.9(18) . . . . ?
C21A C22A C25A F3A -57(2) . . . . ?
C23A C22A C25A F3A 118.7(17) . . . . ?
C21A C22A C25A F1A 148.8(15) . . . . ?
C23A C22A C25A F1A -35.5(17) . . . . ?
C21A C22A C25A F2A 45(2) . . . . ?
C23A C22A C25A F2A -139.1(14) . . . . ?
C8A C9A N1A C5A -2.3(8) . . . . ?
C10A C9A N1A C5A 177.9(4) . . . . ?
C4A C5A N1A C9A -179.8(5) . . . . ?
C6A C5A N1A C9A -1.7(8) . . . . ?
O1A C14A N2A C10A 174.2(6) . . . . ?
C13A C14A N2A C10A 0.4(6) . . . . ?
C9A C10A N2A C14A 161.3(5) . . . . ?
C11A C10A N2A C14A -64.8(6) . . . . ?
S1A C10A N2A C14A 39.3(5) . . . . ?
C14A C13A S1A C10A 51.2(4) . . . . ?
C17A C13A S1A C10A 171.9(5) . . . . ?
C12A C13A S1A C10A -55.4(4) . . . . ?
N2A C10A S1A C13A -51.7(4) . . . . ?
C9A C10A S1A C13A -175.5(5) . . . . ?
C11A C10A S1A C13A 62.3(3) . . . . ?
C6B C1B C2B C3B 0.3(10) . . . . ?
C1B C2B C3B C4B 0.3(11) . . . . ?
C2B C3B C4B C5B 0.2(11) . . . . ?
C3B C4B C5B N1B -179.4(6) . . . . ?
C3B C4B C5B C6B -1.3(9) . . . . ?
N1B C5B C6B C7B -1.4(8) . . . . ?
C4B C5B C6B C7B -179.4(6) . . . . ?
N1B C5B C6B C1B 179.9(5) . . . . ?
C4B C5B C6B C1B 1.9(8) . . . . ?
C2B C1B C6B C5B -1.4(8) . . . . ?
C2B C1B C6B C7B 180.0(6) . . . . ?
C5B C6B C7B C8B 0.4(8) . . . . ?
C1B C6B C7B C8B 179.0(6) . . . . ?
C6B C7B C8B C9B 1.2(9) . . . . ?
C7B C8B C9B N1B -2.2(9) . . . . ?
C7B C8B C9B C10B -175.2(5) . . . . ?
N1B C9B C10B N2B 130.7(5) . . . . ?
C8B C9B C10B N2B -55.8(7) . . . . ?
N1B C9B C10B C11B 3.3(6) . . . . ?
C8B C9B C10B C11B 176.8(5) . . . . ?
N1B C9B C10B S1B -113.4(5) . . . . ?
C8B C9B C10B S1B 60.1(6) . . . . ?
N2B C10B C11B C18B -68.4(5) . . . . ?
C9B C10B C11B C18B 61.8(5) . . . . ?
S1B C10B C11B C18B -174.1(3) . . . . ?
N2B C10B C11B C12B 56.2(5) . . . . ?
C9B C10B C11B C12B -173.5(4) . . . . ?
S1B C10B C11B C12B -49.5(4) . . . . ?
C18B C11B C12B C15B -100.5(6) . . . . ?
C10B C11B C12B C15B 134.3(5) . . . . ?
C18B C11B C12B C13B 134.1(5) . . . . ?
C10B C11B C12B C13B 8.9(5) . . . . ?
C11B C12B C13B C14B -70.7(4) . . . . ?
C15B C12B C13B C14B 164.4(4) . . . . ?
C11B C12B C13B C17B 163.1(4) . . . . ?
C15B C12B C13B C17B 38.2(6) . . . . ?
C11B C12B C13B S1B 35.1(4) . . . . ?
C15B C12B C13B S1B -89.8(4) . . . . ?
C17B C13B C14B O1B 23.3(9) . . . . ?
C12B C13B C14B O1B -106.3(7) . . . . ?
S1B C13B C14B O1B 147.0(6) . . . . ?
C17B C13B C14B N2B -162.6(5) . . . . ?
C12B C13B C14B N2B 67.8(5) . . . . ?
S1B C13B C14B N2B -38.9(6) . . . . ?
C11B C12B C15B O2B -21.3(9) . . . . ?
C13B C12B C15B O2B 99.4(7) . . . . ?
C11B C12B C15B C16B 154.8(7) . . . . ?
C13B C12B C15B C16B -84.6(7) . . . . ?
C12B C11B C18B O3B -82.1(6) . . . . ?
C10B C11B C18B O3B 37.9(6) . . . . ?
C12B C11B C18B C19B 94.6(6) . . . . ?
C10B C11B C18B C19B -145.3(5) . . . . ?
O3B C18B C19B C20B 22.8(10) . . . . ?
C11B C18B C19B C20B -154.0(7) . . . . ?
O3B C18B C19B C24B -152.4(7) . . . . ?
C11B C18B C19B C24B 30.7(10) . . . . ?
C24B C19B C20B C21B -7.1(17) . . . . ?
C18B C19B C20B C21B 177.5(11) . . . . ?
C19B C20B C21B C22B 8(2) . . . . ?
C20B C21B C22B C23B -8(2) . . . . ?
C20B C21B C22B C25B -177.0(13) . . . . ?
C21B C22B C23B C24B 6(2) . . . . ?
C25B C22B C23B C24B 176.3(11) . . . . ?
C20B C19B C24B C23B 4.1(15) . . . . ?
C18B C19B C24B C23B 179.1(9) . . . . ?
C22B C23B C24B C19B -3.1(17) . . . . ?
C21B C22B C25B F2B -85.0(19) . . . . ?
C23B C22B C25B F2B 103.6(16) . . . . ?
C21B C22B C25B F1B 145.4(17) . . . . ?
C23B C22B C25B F1B -26(2) . . . . ?
C21B C22B C25B F3B 25(2) . . . . ?
C23B C22B C25B F3B -146.0(14) . . . . ?
C8B C9B N1B C5B 1.3(7) . . . . ?
C10B C9B N1B C5B 174.6(4) . . . . ?
C6B C5B N1B C9B 0.5(8) . . . . ?
C4B C5B N1B C9B 178.6(5) . . . . ?
O1B C14B N2B C10B 173.2(7) . . . . ?
C13B C14B N2B C10B -0.7(7) . . . . ?
C9B C10B N2B C14B 162.9(5) . . . . ?
C11B C10B N2B C14B -65.4(6) . . . . ?
S1B C10B N2B C14B 39.8(6) . . . . ?
C14B C13B S1B C10B 50.9(4) . . . . ?
C17B C13B S1B C10B 174.1(5) . . . . ?
C12B C13B S1B C10B -55.2(3) . . . . ?
N2B C10B S1B C13B -50.8(4) . . . . ?
C9B C10B S1B C13B -173.9(5) . . . . ?
C11B C10B S1B C13B 60.3(3) . . . . ?

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 H2A O1C 0.86 2.22 2.947(6) 142.9 1_556
N2A H2AB O1B 0.86 2.15 2.920(6) 149.2 1_455
N2B H2BA O1A 0.86 2.19 2.951(6) 146.7 1_655
N2C H2CA O1 0.86 2.21 2.987(6) 149.4 1_554

_refine_diff_density_max         0.536
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.065


####################################################################### 
# 
# 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_151019_qs21013a
_database_code_depnum_ccdc_archive 'CCDC 1463891'
_audit_update_record             
;
2016-03-11 deposited with the CCDC.
2016-06-09 downloaded from the CCDC.
;
_audit_creation_date             2015-10-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C32 H26 Br N3 O4 S'
_chemical_formula_sum            'C32 H26 Br N3 O4 S'
_chemical_formula_weight         628.53
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H10 N2 O8 S1 Br1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   9.6612(2)
_cell_length_b                   14.6195(3)
_cell_length_c                   20.0326(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2829.45(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4789
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.3723
_cell_measurement_theta_min      3.7399
_exptl_absorpt_coefficient_mu    3.025
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.26
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9362
_diffrn_reflns_theta_full        67.49
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         3.74
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0248533000
_diffrn_orient_matrix_UB_12      0.0938085000
_diffrn_orient_matrix_UB_13      -0.0329729000
_diffrn_orient_matrix_UB_21      -0.0799002000
_diffrn_orient_matrix_UB_22      0.0469239000
_diffrn_orient_matrix_UB_23      0.0570542000
_diffrn_orient_matrix_UB_31      0.1357325000
_diffrn_orient_matrix_UB_32      0.0105338000
_diffrn_orient_matrix_UB_33      0.0395924000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4426
_reflns_number_total             4959
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack (1983), 2108 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         4959
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0446P)²+1.2024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1017
_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. 
;
_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
2.a Ternary CH refined with riding coordinates:
 C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C2(H2A), C3(H3), C4(H4), C8(H8), C9(H9), C20(H20), C22(H22),
 C23(H23), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Br1 Br 0.39560(6) 0.49973(3) 0.16540(3) 0.0882(2) Uani 1 d . . .
S1 S -0.01301(9) 0.65925(6) 0.32827(5) 0.0479(2) Uani 1 d . . .
O1 O -0.0997(3) 0.8557(2) 0.43903(14) 0.0738(8) Uani 1 d . . .
O2 O 0.1278(3) 0.96211(16) 0.29323(14) 0.0586(7) Uani 1 d . . .
O3 O 0.3315(3) 0.64936(18) 0.37971(14) 0.0573(6) Uani 1 d . . .
O4 O 0.4217(2) 0.78969(16) 0.36458(13) 0.0486(6) Uani 1 d . . .
N1 N -0.1238(3) 0.8443(2) 0.19239(14) 0.0454(6) Uani 1 d . . .
N2 N -0.0858(3) 0.8282(2) 0.32631(15) 0.0481(7) Uani 1 d . . .
H2 H -0.1431 0.8692 0.3128 0.058 Uiso 1 calc . . R
N3 N 0.2593(3) 0.89552(19) 0.21127(14) 0.0449(6) Uani 1 d . . .
C1 C -0.2366(4) 0.9321(3) 0.1080(2) 0.0587(10) Uani 1 d . . .
H1 H -0.2327 0.9833 0.1355 0.070 Uiso 1 calc . . R
C2 C -0.2934(4) 0.9388(3) 0.0456(2) 0.0668(11) Uani 1 d . . .
H2A H -0.3241 0.9953 0.0301 0.080 Uiso 1 calc . . R
C3 C -0.3056(5) 0.8619(4) 0.0049(2) 0.0758(13) Uani 1 d . . .
H3 H -0.3472 0.8671 -0.0368 0.091 Uiso 1 calc . . R
C4 C -0.2568(5) 0.7785(4) 0.0257(2) 0.0750(13) Uani 1 d . . .
H4 H -0.2648 0.7277 -0.0019 0.090 Uiso 1 calc . . R
C5 C -0.1943(4) 0.7698(3) 0.08938(19) 0.0549(9) Uani 1 d . . .
C6 C -0.1845(4) 0.8481(3) 0.13054(18) 0.0493(8) Uani 1 d . . .
C7 C -0.0742(4) 0.7656(2) 0.21308(17) 0.0423(7) Uani 1 d . . .
C8 C -0.0782(4) 0.6844(2) 0.1754(2) 0.0550(9) Uani 1 d . . .
H8 H -0.0410 0.6302 0.1919 0.066 Uiso 1 calc . . R
C9 C -0.1382(5) 0.6879(3) 0.1141(2) 0.0643(11) Uani 1 d . . .
H9 H -0.1422 0.6352 0.0881 0.077 Uiso 1 calc . . R
C10 C -0.0102(4) 0.7674(2) 0.28175(17) 0.0415(7) Uani 1 d . . .
C11 C -0.0558(4) 0.8129(3) 0.39146(19) 0.0540(9) Uani 1 d . . .
C12 C 0.0521(4) 0.7357(3) 0.39333(18) 0.0499(9) Uani 1 d . . .
C13 C 0.1818(3) 0.7812(2) 0.36126(16) 0.0415(7) Uani 1 d . . .
H13 H 0.1923 0.8422 0.3810 0.050 Uiso 1 calc . . R
C14 C 0.1485(3) 0.7941(2) 0.28497(16) 0.0387(7) Uani 1 d . . .
C15 C 0.0710(5) 0.6951(4) 0.46234(19) 0.0691(12) Uani 1 d . . .
H15A H -0.0179 0.6806 0.4810 0.104 Uiso 1 calc . . GR
H15B H 0.1172 0.7386 0.4905 0.104 Uiso 1 calc . . GR
H15C H 0.1257 0.6405 0.4592 0.104 Uiso 1 calc . . GR
C16 C 0.3177(4) 0.7304(2) 0.37067(16) 0.0427(7) Uani 1 d . . .
C17 C 0.5620(4) 0.7516(3) 0.3634(2) 0.0559(10) Uani 1 d . . .
H17A H 0.5664 0.6987 0.3925 0.067 Uiso 1 calc . . R
H17B H 0.6269 0.7969 0.3800 0.067 Uiso 1 calc . . R
C18 C 0.6016(4) 0.7243(3) 0.2939(2) 0.0697(12) Uani 1 d . . .
H18A H 0.5939 0.7763 0.2649 0.105 Uiso 1 calc . . GR
H18B H 0.5409 0.6767 0.2787 0.105 Uiso 1 calc . . GR
H18C H 0.6953 0.7025 0.2937 0.105 Uiso 1 calc . . GR
C19 C 0.2364(3) 0.7431(2) 0.23542(15) 0.0367(7) Uani 1 d . . .
C20 C 0.2629(3) 0.6511(2) 0.22671(17) 0.0438(7) Uani 1 d . . .
H20 H 0.2217 0.6074 0.2539 0.053 Uiso 1 calc . . R
C21 C 0.3535(4) 0.6260(2) 0.17561(19) 0.0503(8) Uani 1 d . . .
C22 C 0.4161(4) 0.6890(3) 0.13485(19) 0.0565(9) Uani 1 d . . .
H22 H 0.4765 0.6695 0.1016 0.068 Uiso 1 calc . . R
C23 C 0.3901(4) 0.7819(3) 0.14279(18) 0.0528(9) Uani 1 d . . .
H23 H 0.4314 0.8253 0.1153 0.063 Uiso 1 calc . . R
C24 C 0.2993(3) 0.8073(2) 0.19374(16) 0.0403(7) Uani 1 d . . .
C25 C 0.1724(4) 0.8953(2) 0.26547(17) 0.0420(7) Uani 1 d . . .
C26 C 0.3076(4) 0.9790(2) 0.17938(19) 0.0510(8) Uani 1 d . . .
H26A H 0.4077 0.9816 0.1826 0.061 Uiso 1 calc . . R
H26B H 0.2704 1.0312 0.2033 0.061 Uiso 1 calc . . R
C27 C 0.2664(3) 0.9859(2) 0.10700(17) 0.0443(8) Uani 1 d . . .
C28 C 0.1340(4) 0.9615(3) 0.0859(2) 0.0552(9) Uani 1 d . . .
H28 H 0.0704 0.9392 0.1167 0.066 Uiso 1 calc . . R
C29 C 0.0963(5) 0.9701(3) 0.0198(2) 0.0630(10) Uani 1 d . . .
H29 H 0.0075 0.9536 0.0065 0.076 Uiso 1 calc . . R
C30 C 0.1879(5) 1.0027(3) -0.0263(2) 0.0644(10) Uani 1 d . . .
H30 H 0.1619 1.0088 -0.0707 0.077 Uiso 1 calc . . R
C31 C 0.3193(5) 1.0264(3) -0.0061(2) 0.0651(11) Uani 1 d . . .
H31 H 0.3827 1.0475 -0.0375 0.078 Uiso 1 calc . . R
C32 C 0.3584(4) 1.0193(2) 0.0601(2) 0.0531(9) Uani 1 d . . .
H32 H 0.4468 1.0371 0.0731 0.064 Uiso 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
Br1 C21 1.901(3) . ?
S1 C10 1.835(3) . ?
S1 C12 1.829(4) . ?
O1 C11 1.216(5) . ?
O2 C25 1.204(4) . ?
O3 C16 1.206(4) . ?
O4 C16 1.333(4) . ?
O4 C17 1.465(4) . ?
N1 C6 1.372(4) . ?
N1 C7 1.314(5) . ?
N2 H2 0.8600 . ?
N2 C10 1.456(4) . ?
N2 C11 1.355(5) . ?
N3 C24 1.391(4) . ?
N3 C25 1.373(4) . ?
N3 C26 1.454(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.369(6) . ?
C1 C6 1.402(6) . ?
C2 H2A 0.9300 . ?
C2 C3 1.394(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.416(6) . ?
C5 C6 1.413(5) . ?
C5 C9 1.405(6) . ?
C7 C8 1.406(5) . ?
C7 C10 1.508(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.359(6) . ?
C9 H9 0.9300 . ?
C10 C14 1.583(5) . ?
C11 C12 1.537(6) . ?
C12 C13 1.557(5) . ?
C12 C15 1.516(5) . ?
C13 H13 0.9800 . ?
C13 C14 1.573(5) . ?
C13 C16 1.520(5) . ?
C14 C19 1.504(4) . ?
C14 C25 1.547(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.498(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.380(5) . ?
C19 C24 1.395(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.397(5) . ?
C21 C22 1.372(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.390(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.396(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.507(5) . ?
C27 C28 1.393(5) . ?
C27 C32 1.383(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.378(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.365(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.377(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.383(6) . ?
C32 H32 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
C12 S1 C10 80.22(17) . . ?
C16 O4 C17 116.9(3) . . ?
C7 N1 C6 118.5(3) . . ?
C10 N2 H2 123.7 . . ?
C11 N2 H2 123.7 . . ?
C11 N2 C10 112.5(3) . . ?
C24 N3 C26 125.3(3) . . ?
C25 N3 C24 111.5(3) . . ?
C25 N3 C26 123.1(3) . . ?
C2 C1 H1 120.0 . . ?
C2 C1 C6 120.0(4) . . ?
C6 C1 H1 120.0 . . ?
C1 C2 H2A 119.7 . . ?
C1 C2 C3 120.7(4) . . ?
C3 C2 H2A 119.7 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 118.7(4) . . ?
C9 C5 C4 123.9(4) . . ?
C9 C5 C6 117.3(3) . . ?
N1 C6 C1 118.7(4) . . ?
N1 C6 C5 121.5(3) . . ?
C1 C6 C5 119.8(4) . . ?
N1 C7 C8 124.0(3) . . ?
N1 C7 C10 115.0(3) . . ?
C8 C7 C10 121.0(3) . . ?
C7 C8 H8 121.1 . . ?
C9 C8 C7 117.7(4) . . ?
C9 C8 H8 121.1 . . ?
C5 C9 H9 119.5 . . ?
C8 C9 C5 121.0(4) . . ?
C8 C9 H9 119.5 . . ?
N2 C10 S1 101.9(2) . . ?
N2 C10 C7 111.4(3) . . ?
N2 C10 C14 108.1(3) . . ?
C7 C10 S1 116.2(2) . . ?
C7 C10 C14 116.0(3) . . ?
C14 C10 S1 101.9(2) . . ?
O1 C11 N2 126.6(4) . . ?
O1 C11 C12 126.5(4) . . ?
N2 C11 C12 106.8(3) . . ?
C11 C12 S1 101.4(2) . . ?
C11 C12 C13 102.8(3) . . ?
C13 C12 S1 104.1(2) . . ?
C15 C12 S1 116.9(3) . . ?
C15 C12 C11 113.1(3) . . ?
C15 C12 C13 116.5(3) . . ?
C12 C13 H13 107.8 . . ?
C12 C13 C14 106.7(3) . . ?
C14 C13 H13 107.8 . . ?
C16 C13 C12 115.8(3) . . ?
C16 C13 H13 107.8 . . ?
C16 C13 C14 110.8(3) . . ?
C13 C14 C10 102.0(3) . . ?
C19 C14 C10 113.4(3) . . ?
C19 C14 C13 117.8(3) . . ?
C19 C14 C25 102.8(3) . . ?
C25 C14 C10 111.7(3) . . ?
C25 C14 C13 109.2(3) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C16 O4 124.7(3) . . ?
O3 C16 C13 126.4(3) . . ?
O4 C16 C13 108.8(3) . . ?
O4 C17 H17A 109.5 . . ?
O4 C17 H17B 109.5 . . ?
O4 C17 C18 110.6(3) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C14 132.1(3) . . ?
C20 C19 C24 119.9(3) . . ?
C24 C19 C14 107.9(3) . . ?
C19 C20 H20 121.1 . . ?
C19 C20 C21 117.7(3) . . ?
C21 C20 H20 121.1 . . ?
C20 C21 Br1 117.9(3) . . ?
C22 C21 Br1 119.6(3) . . ?
C22 C21 C20 122.4(3) . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 121.4 . . ?
C22 C23 C24 117.2(3) . . ?
C24 C23 H23 121.4 . . ?
N3 C24 C19 110.6(3) . . ?
N3 C24 C23 127.2(3) . . ?
C19 C24 C23 122.2(3) . . ?
O2 C25 N3 125.6(3) . . ?
O2 C25 C14 127.3(3) . . ?
N3 C25 C14 107.1(3) . . ?
N3 C26 H26A 108.9 . . ?
N3 C26 H26B 108.9 . . ?
N3 C26 C27 113.2(3) . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C28 C27 C26 121.2(3) . . ?
C32 C27 C26 120.5(3) . . ?
C32 C27 C28 118.3(3) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.7(4) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.7(4) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.2(4) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 120.9(4) . . ?
C32 C31 H31 119.5 . . ?
C27 C32 H32 119.9 . . ?
C31 C32 C27 120.2(4) . . ?
C31 C32 H32 119.9 . . ?

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
Br1 C21 C22 C23 -178.0(3) . . . . ?
S1 C10 C14 C13 -48.4(3) . . . . ?
S1 C10 C14 C19 79.4(3) . . . . ?
S1 C10 C14 C25 -164.9(2) . . . . ?
S1 C12 C13 C14 35.1(3) . . . . ?
S1 C12 C13 C16 -88.7(3) . . . . ?
O1 C11 C12 S1 143.7(4) . . . . ?
O1 C11 C12 C13 -108.8(4) . . . . ?
O1 C11 C12 C15 17.7(6) . . . . ?
N1 C7 C8 C9 -0.5(6) . . . . ?
N1 C7 C10 S1 152.7(3) . . . . ?
N1 C7 C10 N2 36.6(4) . . . . ?
N1 C7 C10 C14 -87.6(4) . . . . ?
N2 C10 C14 C13 58.6(3) . . . . ?
N2 C10 C14 C19 -173.7(3) . . . . ?
N2 C10 C14 C25 -58.0(3) . . . . ?
N2 C11 C12 S1 -40.2(3) . . . . ?
N2 C11 C12 C13 67.3(3) . . . . ?
N2 C11 C12 C15 -166.2(3) . . . . ?
N3 C26 C27 C28 42.5(5) . . . . ?
N3 C26 C27 C32 -139.4(3) . . . . ?
C1 C2 C3 C4 -2.2(7) . . . . ?
C2 C1 C6 N1 177.7(4) . . . . ?
C2 C1 C6 C5 -1.8(6) . . . . ?
C2 C3 C4 C5 0.5(7) . . . . ?
C3 C4 C5 C6 0.5(7) . . . . ?
C3 C4 C5 C9 -178.2(5) . . . . ?
C4 C5 C6 N1 -179.3(4) . . . . ?
C4 C5 C6 C1 0.1(6) . . . . ?
C4 C5 C9 C8 179.3(4) . . . . ?
C6 N1 C7 C8 0.6(5) . . . . ?
C6 N1 C7 C10 -179.6(3) . . . . ?
C6 C1 C2 C3 2.8(6) . . . . ?
C6 C5 C9 C8 0.5(6) . . . . ?
C7 N1 C6 C1 -179.5(3) . . . . ?
C7 N1 C6 C5 0.0(5) . . . . ?
C7 C8 C9 C5 -0.1(6) . . . . ?
C7 C10 C14 C13 -175.6(3) . . . . ?
C7 C10 C14 C19 -47.8(4) . . . . ?
C7 C10 C14 C25 67.9(4) . . . . ?
C8 C7 C10 S1 -27.4(5) . . . . ?
C8 C7 C10 N2 -143.6(3) . . . . ?
C8 C7 C10 C14 92.3(4) . . . . ?
C9 C5 C6 N1 -0.5(6) . . . . ?
C9 C5 C6 C1 178.9(4) . . . . ?
C10 S1 C12 C11 51.5(2) . . . . ?
C10 S1 C12 C13 -55.0(2) . . . . ?
C10 S1 C12 C15 174.9(3) . . . . ?
C10 N2 C11 O1 177.1(4) . . . . ?
C10 N2 C11 C12 1.0(4) . . . . ?
C10 C7 C8 C9 179.6(4) . . . . ?
C10 C14 C19 C20 -60.7(5) . . . . ?
C10 C14 C19 C24 120.3(3) . . . . ?
C10 C14 C25 O2 61.6(5) . . . . ?
C10 C14 C25 N3 -120.6(3) . . . . ?
C11 N2 C10 S1 38.6(3) . . . . ?
C11 N2 C10 C7 163.2(3) . . . . ?
C11 N2 C10 C14 -68.3(4) . . . . ?
C11 C12 C13 C14 -70.4(3) . . . . ?
C11 C12 C13 C16 165.8(3) . . . . ?
C12 S1 C10 N2 -51.3(2) . . . . ?
C12 S1 C10 C7 -172.6(3) . . . . ?
C12 S1 C10 C14 60.3(2) . . . . ?
C12 C13 C14 C10 8.2(3) . . . . ?
C12 C13 C14 C19 -116.7(3) . . . . ?
C12 C13 C14 C25 126.5(3) . . . . ?
C12 C13 C16 O3 26.0(5) . . . . ?
C12 C13 C16 O4 -156.6(3) . . . . ?
C13 C14 C19 C20 58.3(5) . . . . ?
C13 C14 C19 C24 -120.6(3) . . . . ?
C13 C14 C25 O2 -50.5(5) . . . . ?
C13 C14 C25 N3 127.3(3) . . . . ?
C14 C13 C16 O3 -95.7(4) . . . . ?
C14 C13 C16 O4 81.8(3) . . . . ?
C14 C19 C20 C21 -178.7(3) . . . . ?
C14 C19 C24 N3 -0.5(4) . . . . ?
C14 C19 C24 C23 178.8(3) . . . . ?
C15 C12 C13 C14 165.4(3) . . . . ?
C15 C12 C13 C16 41.6(5) . . . . ?
C16 O4 C17 C18 86.2(4) . . . . ?
C16 C13 C14 C10 135.0(3) . . . . ?
C16 C13 C14 C19 10.1(4) . . . . ?
C16 C13 C14 C25 -106.6(3) . . . . ?
C17 O4 C16 O3 5.2(5) . . . . ?
C17 O4 C16 C13 -172.3(3) . . . . ?
C19 C14 C25 O2 -176.4(3) . . . . ?
C19 C14 C25 N3 1.4(3) . . . . ?
C19 C20 C21 Br1 177.8(3) . . . . ?
C19 C20 C21 C22 0.3(5) . . . . ?
C20 C19 C24 N3 -179.6(3) . . . . ?
C20 C19 C24 C23 -0.3(5) . . . . ?
C20 C21 C22 C23 -0.5(6) . . . . ?
C21 C22 C23 C24 0.4(6) . . . . ?
C22 C23 C24 N3 179.3(4) . . . . ?
C22 C23 C24 C19 0.0(5) . . . . ?
C24 N3 C25 O2 176.0(3) . . . . ?
C24 N3 C25 C14 -1.8(4) . . . . ?
C24 N3 C26 C27 63.5(4) . . . . ?
C24 C19 C20 C21 0.1(5) . . . . ?
C25 N3 C24 C19 1.5(4) . . . . ?
C25 N3 C24 C23 -177.8(3) . . . . ?
C25 N3 C26 C27 -119.9(3) . . . . ?
C25 C14 C19 C20 178.4(3) . . . . ?
C25 C14 C19 C24 -0.5(3) . . . . ?
C26 N3 C24 C19 178.5(3) . . . . ?
C26 N3 C24 C23 -0.8(6) . . . . ?
C26 N3 C25 O2 -1.0(6) . . . . ?
C26 N3 C25 C14 -178.8(3) . . . . ?
C26 C27 C28 C29 178.4(4) . . . . ?
C26 C27 C32 C31 -179.3(3) . . . . ?
C27 C28 C29 C30 0.0(7) . . . . ?
C28 C27 C32 C31 -1.2(5) . . . . ?
C28 C29 C30 C31 0.4(7) . . . . ?
C29 C30 C31 C32 -1.3(7) . . . . ?
C30 C31 C32 C27 1.7(6) . . . . ?
C32 C27 C28 C29 0.3(6) . . . . ?

