# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_b20220192_gblay1ducu2
_database_code_depnum_ccdc_archive 'CCDC 2292242'
loop_
_audit_author_name
_audit_author_address
'Leire San Felices Mateos'
;Servicios Generales de Investigacion (SGIker), Unidad de RX, Universidad del Pais Vasco
Spain
;
_audit_update_record             
;
2023-09-01 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;

_audit_creation_date             2022-09-23T11:08:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         'C31 H24 Cl N3 O4'
_chemical_formula_sum            'C31 H24 Cl N3 O4'
_chemical_formula_weight         537.98
_chemical_absolute_configuration ad

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_Int_Tables_number      5
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   17.5630(3)
_cell_length_b                   8.95423(14)
_cell_length_c                   34.6638(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.8562(16)
_cell_angle_gamma                90
_cell_volume                     5370.88(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    170.01(10)
_cell_measurement_reflns_used    11423
_cell_measurement_theta_min      2.573
_cell_measurement_theta_max      72.882

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

_exptl_crystal_size_max          0.299
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.091
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             2240
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-11 -2 7 0.1317
-5 -5 3 0.0885
11 0 -7 0.1075
-4 5 2 0.0512
-11 0 2 0.139
-1 0 11 0.0481
1 1 -22 0.0144
8 -4 -5 0.1381


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

_exptl_absorpt_coefficient_mu    1.606
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
        model based on expressions derived by R.C. Clark & J.S. Reid.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.901

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

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_ambient_temperature      170.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  'Multilayer optics'
_diffrn_source_voltage           50
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_radiation_probe          x-ray
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0258974
_diffrn_orient_matrix_ub_12      0.0124525
_diffrn_orient_matrix_ub_13      -0.0446572
_diffrn_orient_matrix_ub_21      -0.004105
_diffrn_orient_matrix_ub_22      -0.1715049
_diffrn_orient_matrix_ub_23      -0.0030677
_diffrn_orient_matrix_ub_31      -0.0850733
_diffrn_orient_matrix_ub_32      0.0046178
_diffrn_orient_matrix_ub_33      0.0056667
_diffrn_measurement_device       'four-circleκ-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_number            28820
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.588
_diffrn_reflns_theta_max         68.998
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.99
_reflns_Friedel_coverage         0.864
_reflns_number_total             9918
_reflns_number_gt                8739
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -76.00   0.50    6.00    --  -36.99-131.00  60.00   80
  2  ω    -99.00 -65.00   0.50    6.00    --  -36.99-139.00-114.00   68
  3  ω    -97.00 -51.00   0.50    6.00    --  -36.99 139.00 -54.00   92
  4  ω    -89.00 -44.00   0.50    6.00    --  -36.99 131.00 130.00   90
  5  ω     46.00  71.00   0.50    6.00    --   36.99-131.00  60.00   50
  6  ω     74.00 101.00   0.50    6.00    --   36.99-139.00-114.00   54
  7  ω     86.00 128.00   0.50   30.00    --  111.20 139.00 -54.00   84
  8  ω     93.00 150.00   0.50   30.00    --  111.20 131.00 130.00  114
  9  ω     80.00 114.00   0.50   30.00    --  111.20-131.00  60.00   68
 10  ω     66.00 123.00   0.50   30.00    --  111.20-139.00-114.00  114
 11  ω   -117.00 -80.00   0.50    6.00    --  -36.99  19.00  90.00   74
 12  ω     17.00  42.00   0.50    6.00    --  -36.99  77.00 120.00   50
 13  ω   -111.00  -7.00   0.50    6.00    --  -36.99 -57.00-120.00  208
 14  ω   -113.00  -7.00   0.50    6.00    --  -36.99 -57.00  60.00  212
 15  ω    -68.00  52.00   0.50    6.00    --  -36.99  19.00  90.00  240
 16  ω    -26.00   2.00   0.50    6.00    --  -36.99  77.00 120.00   56
 17  ω     73.00  98.00   0.50    6.00    --   36.99 178.00  30.00   50
 18  ω     60.00 107.00   0.50    6.00    --   36.99  57.00  90.00   94
 19  ω     44.00  70.00   0.50   30.00    --  111.20 -61.00 -90.00   52
 20  ω     85.00 178.00   0.50   30.00    --  111.20  77.00 -90.00  186
 21  ω    128.00 178.00   0.50   30.00    --  111.20  30.00 150.00  100
 22  ω     27.00 101.00   0.50   30.00    --  111.20 -95.00  90.00  148
 23  ω    106.00 131.00   0.50   30.00    --  111.20 -61.00 -90.00   50
 24  ω     77.00 151.00   0.50   30.00    --  111.20  77.00-150.00  148
 25  ω    102.00 143.00   0.50   30.00    --  111.20 -61.00-150.00   82
 26  ω     36.00  97.00   0.50   30.00    --  111.20 -61.00-150.00  122
 27  ω     60.00 114.00   0.50   30.00    --  111.20  30.00 150.00  108
 28  ω     95.00 121.00   0.50   30.00    --  111.20  45.00  60.00   52
 29  ω    123.00 161.00   0.50   30.00    --  111.20  45.00  60.00   76
 30  ω     81.00 106.00   0.50   30.00    --  111.20  61.00-180.00   50
 31  ω    129.00 155.00   0.50   30.00    --  111.20  61.00-180.00   52
 32  ω     38.00  89.00   0.50   30.00    --  111.20 -77.00  90.00  102
 33  ω    101.00 126.00   0.50   30.00    --  111.20 -77.00  90.00   50
 34  ω    117.00 169.00   0.50   30.00    --  111.20 112.00-180.00  104
 35  ω     46.00 107.00   0.50   30.00    --  111.20-112.00 -30.00  122
 36  ω     63.00 135.00   0.50   30.00    --  111.20 178.00 -30.00  144
 37  ω    106.00 131.00   0.50   30.00    --  111.20 112.00-120.00   50
 38  ω     71.00 146.00   0.50   30.00    --  111.20 -45.00-180.00  150
 39  ω     34.00  60.00   0.50   30.00    --  111.20 -45.00-180.00   52
 40  ω     22.00  50.00   0.50    6.00    --  -36.99  19.00 -30.00   56
 41  ω    -14.00  12.00   0.50    6.00    --  -36.99  19.00 -30.00   52
 42  ω     81.00 107.00   0.50    6.00    --   36.99 178.00 -30.00   52
 43  ω     86.00 118.00   0.50   30.00    --  111.20  61.00 -30.00   64
 44  ω    106.00 148.00   0.50   30.00    --  111.20  30.00  90.00   84
 45  ω    110.00 138.00   0.50   30.00    --  111.20 112.00 -90.00   56
 46  ω     65.00  91.00   0.50   30.00    --  111.20  30.00  90.00   52
 47  ω    143.00 169.00   0.50   30.00    --  111.20 112.00 -90.00   52
 48  ω     68.00  94.00   0.50   30.00    --  111.20 -95.00 -90.00   52
 49  ω    116.00 142.00   0.50   30.00    --  111.20 -61.00  60.00   52
 50  ω    126.00 152.00   0.50   30.00    --  111.20  61.00 -30.00   52
 51  ω   -116.00   1.00   0.50    6.00    --  -36.99 -77.00-180.00  234
 52  ω   -114.00  -7.00   0.50    6.00    --  -36.99 -57.00 -30.00  214
;

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

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

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

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 shelx_SHELXL_version_number            2018/3

 The Friedel pair coverage of the experiment is almost complete (100%).
 Analysis of the absolute structure using likelihood methods
 (Hooft, Straver & Spek, 2008) was performed using PLATON (Spek, 2009).
 The results indicated that the absolute structure had been correctly
 assigned. The method calculated that the probability that the structure 
 is inverted is smaller than 10-99. The absolute structure parameter y 
 (Hooft, Straver & Spek, 2008) was calculated using PLATON (Spek,
 2010). The resulting value was y=0.039(9), which together with Flack
 parameter value, indicate that the absolute structure has sureley been
 determined correctly.

 Flack, H. D. (1983), Acta Cryst. A39, 876-881
 Flack & G. Bernardinelli, Acta Cryst. 1999, A55, 908-915;  
 H. D. Flack & G. Bernardinelli, J. Appl. Cryst. 2000, 33, 1143-1148.

 R. W. W. Hooft, L. H. Straver & A. L. Spek, J. Appl. Cryst. 2008, 41, 
 96-103
 Dolomanov, O.V. (2009) OLEX2, J. Appl. Cryst., 42, 339-341. 
 Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13.
 Spek, A.L. (2009). Acta Cryst. D65, 148-155.
 A. L. Spek (2010) PLATON, Utrecht, The Netherlands; 
 A. L. Spek, J. Appl. Cryst. 2003, 36, 7-13
 A. L. Thompson & D. J. Watkin, Tetrahedron: Asymmetry 2009, 20, 712--717


;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0638P)²+0.0386P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9918
_refine_ls_number_parameters     705
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1173
_refine_ls_wR_factor_gt          0.1138
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
  Flack x determined using 1414 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
 The Friedel pair coverage of the experiment is almost complete 
 (99%). Analysis of the absolute structure using likelihood methods
 (Hooft, Straver & Spek, 2008) was performed using PLATON
 (Spek, 2009). The resulting value was y=0.039(9)
;
_refine_ls_abs_structure_Flack   0.042(10)
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.043

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'

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
Cl1A Cl 0.32634(9) 0.86318(18) 0.09337(5) 0.0762(4) Uani 1 1 d . . . . .
O1A O 0.17215(15) 0.6065(3) 0.28645(8) 0.0342(6) Uani 1 1 d . . . . .
O2A O 0.10870(13) 0.1747(3) 0.25210(7) 0.0296(6) Uani 1 1 d . . . . .
O3A O 0.0855(2) 0.4050(6) 0.05228(11) 0.0772(13) Uani 1 1 d . . . . .
O4A O 0.1640(3) 0.2535(4) 0.09178(11) 0.0661(10) Uani 1 1 d . . . . .
N1A N 0.06944(15) 0.4758(3) 0.25454(8) 0.0247(6) Uani 1 1 d . . . . .
H1A H 0.02484 0.434559 0.256602 0.03 Uiso 1 1 calc R . . . .
N2A N 0.20544(16) 0.3234(3) 0.23866(8) 0.0258(6) Uani 1 1 d . . . . .
H2A H 0.255018 0.344462 0.244488 0.031 Uiso 1 1 calc R . . . .
N3A N 0.0733(3) 0.5659(8) 0.04809(13) 0.0739(15) Uani 1 1 d . . . . .
C1A C 0.09193(19) 0.4813(4) 0.21705(10) 0.0259(7) Uani 1 1 d . . . . .
C2A C 0.15899(19) 0.4108(4) 0.20990(10) 0.0271(7) Uani 1 1 d . . . . .
C3A C 0.1826(2) 0.4299(4) 0.17407(11) 0.0293(7) Uani 1 1 d . . . . .
H3A H 0.229544 0.385791 0.169705 0.035 Uiso 1 1 calc R . . . .
C4A C 0.1382(2) 0.5129(5) 0.14427(11) 0.0333(8) Uani 1 1 d . . . . .
C5A C 0.0686(2) 0.5733(5) 0.15072(11) 0.0344(8) Uani 1 1 d . . . . .
H5A H 0.036193 0.624512 0.130183 0.041 Uiso 1 1 calc R . . . .
C6A C 0.0465(2) 0.5592(5) 0.18699(11) 0.0318(8) Uani 1 1 d . . . . .
H6A H -0.000471 0.603396 0.191355 0.038 Uiso 1 1 calc R . . . .
C7A C 0.11363(19) 0.5313(4) 0.28706(10) 0.0242(7) Uani 1 1 d . . . . .
C8A C 0.08655(18) 0.4963(4) 0.32469(10) 0.0238(7) Uani 1 1 d . . . . .
C9A C 0.09893(19) 0.6004(4) 0.35487(10) 0.0260(7) Uani 1 1 d . . . . .
H9A H 0.124065 0.692092 0.351295 0.031 Uiso 1 1 calc R . . . .
C10A C 0.0750(2) 0.5714(4) 0.38982(10) 0.0303(8) Uani 1 1 d . . . . .
H10A H 0.081754 0.644873 0.409899 0.036 Uiso 1 1 calc R . . . .
C11A C 0.04116(19) 0.4358(5) 0.39599(11) 0.0307(8) Uani 1 1 d . . . . .
H11A H 0.025381 0.415363 0.42033 0.037 Uiso 1 1 calc R . . . .
C12A C 0.0305(2) 0.3299(4) 0.36622(11) 0.0303(8) Uani 1 1 d . . . . .
H12A H 0.007762 0.236271 0.370431 0.036 Uiso 1 1 calc R . . . .
C13A C 0.05248(19) 0.3592(4) 0.33064(10) 0.0264(7) Uani 1 1 d . . . . .
H13A H 0.044521 0.286739 0.310335 0.032 Uiso 1 1 calc R . . . .
C14A C 0.17760(19) 0.2074(4) 0.25802(10) 0.0233(7) Uani 1 1 d . . . . .
C15A C 0.2346(2) 0.1265(4) 0.28758(11) 0.0254(7) Uani 1 1 d . . . . .
C16A C 0.2053(2) 0.0237(5) 0.31132(12) 0.0373(9) Uani 1 1 d . . . . .
H16A H 0.151098 0.006847 0.307749 0.045 Uiso 1 1 calc R . . . .
C17A C 0.2538(2) -0.0543(5) 0.34006(14) 0.0439(10) Uani 1 1 d . . . . .
H17A H 0.232908 -0.122821 0.356404 0.053 Uiso 1 1 calc R . . . .
C18A C 0.3325(2) -0.0320(4) 0.34484(12) 0.0365(9) Uani 1 1 d . . . . .
H18A H 0.366135 -0.086764 0.364166 0.044 Uiso 1 1 calc R . . . .
C19A C 0.3623(2) 0.0692(5) 0.32168(12) 0.0347(8) Uani 1 1 d . . . . .
H19A H 0.416579 0.085152 0.325283 0.042 Uiso 1 1 calc R . . . .
C20A C 0.3141(2) 0.1479(4) 0.29325(11) 0.0302(8) Uani 1 1 d . . . . .
H20A H 0.335458 0.217444 0.277353 0.036 Uiso 1 1 calc R . . . .
C21A C 0.1643(2) 0.5238(5) 0.10420(11) 0.0373(9) Uani 1 1 d . . . . .
C22A C 0.1165(3) 0.6299(6) 0.07646(13) 0.0494(12) Uani 1 1 d . . . . .
C23A C 0.1417(3) 0.3768(7) 0.08344(13) 0.0496(11) Uani 1 1 d . . . . .
C24A C 0.2515(2) 0.5563(6) 0.10848(11) 0.0425(10) Uani 1 1 d . . . . .
H24A H 0.263224 0.646421 0.12496 0.051 Uiso 1 1 calc R . . . .
H24B H 0.280045 0.47181 0.122682 0.051 Uiso 1 1 calc R . . . .
C25A C 0.2823(2) 0.5802(6) 0.07076(12) 0.0453(11) Uani 1 1 d . . . . .
C26A C 0.3175(3) 0.7112(6) 0.06168(15) 0.0526(12) Uani 1 1 d . . . . .
C27A C 0.3497(3) 0.7269(8) 0.02795(17) 0.0677(16) Uani 1 1 d . . . . .
H27A H 0.374016 0.817852 0.022822 0.081 Uiso 1 1 calc R . . . .
C28A C 0.3460(4) 0.6090(8) 0.00194(17) 0.0743(18) Uani 1 1 d . . . . .
H28A H 0.366881 0.619134 -0.021468 0.089 Uiso 1 1 calc R . . . .
C29A C 0.3122(3) 0.4770(9) 0.01008(16) 0.0711(17) Uani 1 1 d . . . . .
H29A H 0.309913 0.395561 -0.007637 0.085 Uiso 1 1 calc R . . . .
C30A C 0.2812(3) 0.4625(7) 0.04415(14) 0.0562(13) Uani 1 1 d . . . . .
H30A H 0.258644 0.369993 0.049544 0.067 Uiso 1 1 calc R . . . .
C31A C 0.1172(3) 0.7948(6) 0.07890(17) 0.0646(16) Uani 1 1 d . . . . .
H31A H 0.167699 0.832327 0.074953 0.097 Uiso 1 1 calc GR . . . .
H31B H 0.107528 0.825671 0.104752 0.097 Uiso 1 1 calc GR . . . .
H31C H 0.076793 0.835573 0.058618 0.097 Uiso 1 1 calc GR . . . .
Cl1B Cl 0.36336(9) 0.05099(13) 0.45531(4) 0.0607(3) Uani 1 1 d . . . . .
O1B O 0.36126(14) 0.3693(3) 0.22009(8) 0.0350(6) Uani 1 1 d . . . . .
O2B O 0.42349(13) 0.8074(3) 0.25335(7) 0.0284(5) Uani 1 1 d . . . . .
O3B O 0.32195(18) 0.6884(3) 0.42297(9) 0.0432(7) Uani 1 1 d . . . . .
O4B O 0.45148(18) 0.6975(4) 0.43162(8) 0.0468(8) Uani 1 1 d . . . . .
N1B N 0.46319(16) 0.5054(3) 0.25055(8) 0.0250(6) Uani 1 1 d . . . . .
H1B H 0.507124 0.548175 0.247916 0.03 Uiso 1 1 calc R . . . .
N2B N 0.32846(16) 0.6593(3) 0.26855(8) 0.0250(6) Uani 1 1 d . . . . .
H2B H 0.278839 0.637871 0.26361 0.03 Uiso 1 1 calc R . . . .
N3B N 0.26253(19) 0.5764(4) 0.41161(10) 0.0391(8) Uani 1 1 d . . . . .
C1B C 0.44231(18) 0.4993(4) 0.28845(10) 0.0241(7) Uani 1 1 d . . . . .
C2B C 0.37677(19) 0.5725(4) 0.29672(10) 0.0231(7) Uani 1 1 d . . . . .
C3B C 0.35752(19) 0.5569(4) 0.33393(10) 0.0246(7) Uani 1 1 d . . . . .
H3B H 0.311802 0.603013 0.339346 0.03 Uiso 1 1 calc R . . . .
C4B C 0.40341(19) 0.4755(4) 0.36336(9) 0.0236(7) Uani 1 1 d . . . . .
C5B C 0.4702(2) 0.4092(4) 0.35518(10) 0.0271(7) Uani 1 1 d . . . . .
H5B H 0.503581 0.356959 0.375156 0.033 Uiso 1 1 calc R . . . .
C6B C 0.48832(19) 0.4190(4) 0.31790(10) 0.0267(7) Uani 1 1 d . . . . .
H6B H 0.533143 0.369734 0.312367 0.032 Uiso 1 1 calc R . . . .
C7B C 0.41818(19) 0.4481(4) 0.21855(10) 0.0264(7) Uani 1 1 d . . . . .
C8B C 0.44209(19) 0.4849(4) 0.18021(10) 0.0283(7) Uani 1 1 d . . . . .
C9B C 0.4753(2) 0.6214(5) 0.17372(12) 0.0338(8) Uani 1 1 d . . . . .
H9B H 0.484931 0.693269 0.194134 0.041 Uiso 1 1 calc R . . . .
C10B C 0.4942(2) 0.6525(6) 0.13726(13) 0.0430(10) Uani 1 1 d . . . . .
H10B H 0.516863 0.745817 0.132762 0.052 Uiso 1 1 calc R . . . .
C11B C 0.4803(3) 0.5485(6) 0.10760(12) 0.0476(11) Uani 1 1 d . . . . .
H11B H 0.493508 0.570505 0.082768 0.057 Uiso 1 1 calc R . . . .
C12B C 0.4474(2) 0.4130(6) 0.11367(12) 0.0446(11) Uani 1 1 d . . . . .
H12B H 0.438536 0.341352 0.093189 0.054 Uiso 1 1 calc R . . . .
C13B C 0.4270(2) 0.3811(5) 0.14988(11) 0.0333(8) Uani 1 1 d . . . . .
H13B H 0.40283 0.288796 0.153903 0.04 Uiso 1 1 calc R . . . .
C14B C 0.35446(19) 0.7742(4) 0.24862(10) 0.0236(7) Uani 1 1 d . . . . .
C15B C 0.29555(19) 0.8566(4) 0.22047(10) 0.0234(7) Uani 1 1 d . . . . .
C16B C 0.3218(2) 0.9688(5) 0.19806(12) 0.0360(9) Uani 1 1 d . . . . .
H16B H 0.37557 0.988662 0.200986 0.043 Uiso 1 1 calc R . . . .
C17B C 0.2709(2) 1.0509(5) 0.17182(13) 0.0423(10) Uani 1 1 d . . . . .
H17B H 0.289905 1.126325 0.156677 0.051 Uiso 1 1 calc R . . . .
C18B C 0.1925(2) 1.0247(5) 0.16730(13) 0.0392(9) Uani 1 1 d . . . . .
H18B H 0.157335 1.08184 0.149235 0.047 Uiso 1 1 calc R . . . .
C19B C 0.1658(2) 0.9144(5) 0.18939(14) 0.0423(10) Uani 1 1 d . . . . .
H19B H 0.111852 0.896021 0.186439 0.051 Uiso 1 1 calc R . . . .
C20B C 0.2162(2) 0.8303(4) 0.21573(12) 0.0349(9) Uani 1 1 d . . . . .
H20B H 0.19687 0.754545 0.230613 0.042 Uiso 1 1 calc R . . . .
C21B C 0.38111(19) 0.4721(4) 0.40424(10) 0.0251(7) Uani 1 1 d . . . . .
C22B C 0.2952(2) 0.4584(4) 0.40160(10) 0.0274(7) Uani 1 1 d . . . . .
C23B C 0.3923(2) 0.6300(4) 0.42092(11) 0.0328(8) Uani 1 1 d . . . . .
C24B C 0.42710(19) 0.3593(5) 0.43303(11) 0.0304(8) Uani 1 1 d . . . . .
H24C H 0.425728 0.260111 0.4203 0.036 Uiso 1 1 calc R . . . .
H24D H 0.481737 0.391589 0.439191 0.036 Uiso 1 1 calc R . . . .
C25B C 0.39466(19) 0.3456(5) 0.47103(10) 0.0319(8) Uani 1 1 d . . . . .
C26B C 0.3609(2) 0.2155(5) 0.48212(12) 0.0394(9) Uani 1 1 d . . . . .
C27B C 0.3250(3) 0.2094(6) 0.51457(13) 0.0482(11) Uani 1 1 d . . . . .
H27B H 0.301435 0.119378 0.521011 0.058 Uiso 1 1 calc R . . . .
C28B C 0.3236(3) 0.3351(6) 0.53764(12) 0.0461(11) Uani 1 1 d . . . . .
H28B H 0.29765 0.332931 0.559538 0.055 Uiso 1 1 calc R . . . .
C29B C 0.3601(2) 0.4636(6) 0.52858(12) 0.0431(10) Uani 1 1 d . . . . .
H29B H 0.361203 0.548963 0.544943 0.052 Uiso 1 1 calc R . . . .
C30B C 0.3949(2) 0.4687(5) 0.49613(10) 0.0341(8) Uani 1 1 d . . . . .
H30B H 0.419828 0.558172 0.490435 0.041 Uiso 1 1 calc R . . . .
C31B C 0.2497(2) 0.3246(5) 0.38727(12) 0.0363(9) Uani 1 1 d . . . . .
H31D H 0.196151 0.337675 0.391126 0.054 Uiso 1 1 calc GR . . . .
H31E H 0.271987 0.236645 0.401851 0.054 Uiso 1 1 calc GR . . . .
H31F H 0.250927 0.310657 0.359338 0.054 Uiso 1 1 calc GR . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1A C26A 1.739(6) . ?
O1A C7A 1.232(4) . ?
O2A C14A 1.228(4) . ?
O3A N3A 1.460(8) . ?
O3A C23A 1.356(6) . ?
O4A C23A 1.190(7) . ?
N1A H1A 0.88 . ?
N1A C1A 1.422(4) . ?
N1A C7A 1.349(4) . ?
N2A H2A 0.88 . ?
N2A C2A 1.412(4) . ?
N2A C14A 1.371(4) . ?
N3A C22A 1.270(7) . ?
C1A C2A 1.395(5) . ?
C1A C6A 1.387(5) . ?
C2A C3A 1.385(5) . ?
C3A H3A 0.95 . ?
C3A C4A 1.397(5) . ?
C4A C5A 1.389(5) . ?
C4A C21A 1.539(5) . ?
C5A H5A 0.95 . ?
C5A C6A 1.384(5) . ?
C6A H6A 0.95 . ?
C7A C8A 1.496(4) . ?
C8A C9A 1.390(5) . ?
C8A C13A 1.396(5) . ?
C9A H9A 0.95 . ?
C9A C10A 1.373(5) . ?
C10A H10A 0.95 . ?
C10A C11A 1.385(5) . ?
C11A H11A 0.95 . ?
C11A C12A 1.391(5) . ?
C12A H12A 0.95 . ?
C12A C13A 1.380(5) . ?
C13A H13A 0.95 . ?
C14A C15A 1.492(5) . ?
C15A C16A 1.391(5) . ?
C15A C20A 1.390(5) . ?
C16A H16A 0.95 . ?
C16A C17A 1.384(6) . ?
C17A H17A 0.95 . ?
C17A C18A 1.379(6) . ?
C18A H18A 0.95 . ?
C18A C19A 1.373(6) . ?
C19A H19A 0.95 . ?
C19A C20A 1.378(5) . ?
C20A H20A 0.95 . ?
C21A C22A 1.502(6) . ?
C21A C23A 1.521(7) . ?
C21A C24A 1.541(6) . ?
C22A C31A 1.479(8) . ?
C24A H24A 0.99 . ?
C24A H24B 0.99 . ?
C24A C25A 1.513(5) . ?
C25A C26A 1.387(7) . ?
C25A C30A 1.399(7) . ?
C26A C27A 1.390(6) . ?
C27A H27A 0.95 . ?
C27A C28A 1.383(10) . ?
C28A H28A 0.95 . ?
C28A C29A 1.374(10) . ?
C29A H29A 0.95 . ?
C29A C30A 1.388(6) . ?
C30A H30A 0.95 . ?
C31A H31A 0.98 . ?
C31A H31B 0.98 . ?
C31A H31C 0.98 . ?
Cl1B C26B 1.746(5) . ?
O1B C7B 1.232(4) . ?
O2B C14B 1.232(4) . ?
O3B N3B 1.452(5) . ?
O3B C23B 1.354(5) . ?
O4B C23B 1.205(5) . ?
N1B H1B 0.88 . ?
N1B C1B 1.424(4) . ?
N1B C7B 1.348(5) . ?
N2B H2B 0.88 . ?
N2B C2B 1.412(4) . ?
N2B C14B 1.362(4) . ?
N3B C22B 1.278(5) . ?
C1B C2B 1.396(5) . ?
C1B C6B 1.389(5) . ?
C2B C3B 1.395(4) . ?
C3B H3B 0.95 . ?
C3B C4B 1.392(5) . ?
C4B C5B 1.387(5) . ?
C4B C21B 1.534(4) . ?
C5B H5B 0.95 . ?
C5B C6B 1.385(5) . ?
C6B H6B 0.95 . ?
C7B C8B 1.497(5) . ?
C8B C9B 1.389(6) . ?
C8B C13B 1.394(5) . ?
C9B H9B 0.95 . ?
C9B C10B 1.389(6) . ?
C10B H10B 0.95 . ?
C10B C11B 1.378(7) . ?
C11B H11B 0.95 . ?
C11B C12B 1.375(7) . ?
C12B H12B 0.95 . ?
C12B C13B 1.392(6) . ?
C13B H13B 0.95 . ?
C14B C15B 1.490(5) . ?
C15B C16B 1.395(5) . ?
C15B C20B 1.394(5) . ?
C16B H16B 0.95 . ?
C16B C17B 1.374(6) . ?
C17B H17B 0.95 . ?
C17B C18B 1.379(6) . ?
C18B H18B 0.95 . ?
C18B C19B 1.380(6) . ?
C19B H19B 0.95 . ?
C19B C20B 1.381(6) . ?
C20B H20B 0.95 . ?
C21B C22B 1.501(5) . ?
C21B C23B 1.527(5) . ?
C21B C24B 1.547(5) . ?
C22B C31B 1.478(5) . ?
C24B H24C 0.99 . ?
C24B H24D 0.99 . ?
C24B C25B 1.527(5) . ?
C25B C26B 1.391(6) . ?
C25B C30B 1.404(6) . ?
C26B C27B 1.382(6) . ?
C27B H27B 0.95 . ?
C27B C28B 1.383(7) . ?
C28B H28B 0.95 . ?
C28B C29B 1.380(7) . ?
C29B H29B 0.95 . ?
C29B C30B 1.369(5) . ?
C30B H30B 0.95 . ?
C31B H31D 0.98 . ?
C31B H31E 0.98 . ?
C31B H31F 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23A O3A N3A 109.7(4) . . ?
C1A N1A H1A 118.6 . . ?
C7A N1A H1A 118.6 . . ?
C7A N1A C1A 122.7(3) . . ?
C2A N2A H2A 118.2 . . ?
C14A N2A H2A 118.2 . . ?
C14A N2A C2A 123.6(3) . . ?
C22A N3A O3A 108.1(4) . . ?
C2A C1A N1A 121.4(3) . . ?
C6A C1A N1A 119.3(3) . . ?
C6A C1A C2A 119.2(3) . . ?
C1A C2A N2A 121.9(3) . . ?
C3A C2A N2A 118.4(3) . . ?
C3A C2A C1A 119.6(3) . . ?
C2A C3A H3A 119.5 . . ?
C2A C3A C4A 121.0(3) . . ?
C4A C3A H3A 119.5 . . ?
C3A C4A C21A 119.1(3) . . ?
C5A C4A C3A 118.9(3) . . ?
C5A C4A C21A 121.8(3) . . ?
C4A C5A H5A 119.9 . . ?
C6A C5A C4A 120.2(3) . . ?
C6A C5A H5A 119.9 . . ?
C1A C6A H6A 119.6 . . ?
C5A C6A C1A 120.9(3) . . ?
C5A C6A H6A 119.6 . . ?
O1A C7A N1A 123.3(3) . . ?
O1A C7A C8A 121.3(3) . . ?
N1A C7A C8A 115.4(3) . . ?
C9A C8A C7A 118.9(3) . . ?
C9A C8A C13A 119.6(3) . . ?
C13A C8A C7A 121.4(3) . . ?
C8A C9A H9A 119.8 . . ?
C10A C9A C8A 120.3(3) . . ?
C10A C9A H9A 119.8 . . ?
C9A C10A H10A 119.8 . . ?
C9A C10A C11A 120.4(3) . . ?
C11A C10A H10A 119.8 . . ?
C10A C11A H11A 120.3 . . ?
C10A C11A C12A 119.4(3) . . ?
C12A C11A H11A 120.3 . . ?
C11A C12A H12A 119.7 . . ?
C13A C12A C11A 120.7(3) . . ?
C13A C12A H12A 119.7 . . ?
C8A C13A H13A 120.2 . . ?
C12A C13A C8A 119.5(3) . . ?
C12A C13A H13A 120.2 . . ?
O2A C14A N2A 121.6(3) . . ?
O2A C14A C15A 121.6(3) . . ?
N2A C14A C15A 116.8(3) . . ?
C16A C15A C14A 117.1(3) . . ?
C20A C15A C14A 124.7(3) . . ?
C20A C15A C16A 118.2(3) . . ?
C15A C16A H16A 119.5 . . ?
C17A C16A C15A 121.0(4) . . ?
C17A C16A H16A 119.5 . . ?
C16A C17A H17A 120.2 . . ?
C18A C17A C16A 119.6(4) . . ?
C18A C17A H17A 120.2 . . ?
C17A C18A H18A 120 . . ?
C19A C18A C17A 120.0(4) . . ?
C19A C18A H18A 120 . . ?
C18A C19A H19A 119.8 . . ?
C18A C19A C20A 120.4(3) . . ?
C20A C19A H19A 119.8 . . ?
C15A C20A H20A 119.7 . . ?
C19A C20A C15A 120.7(3) . . ?
C19A C20A H20A 119.7 . . ?
C4A C21A C24A 111.7(3) . . ?
C22A C21A C4A 113.4(3) . . ?
C22A C21A C23A 99.9(4) . . ?
C22A C21A C24A 112.4(4) . . ?
C23A C21A C4A 106.1(3) . . ?
C23A C21A C24A 112.6(4) . . ?
N3A C22A C21A 113.9(5) . . ?
N3A C22A C31A 119.5(5) . . ?
C31A C22A C21A 126.6(5) . . ?
O3A C23A C21A 108.1(5) . . ?
O4A C23A O3A 122.1(5) . . ?
O4A C23A C21A 129.7(5) . . ?
C21A C24A H24A 108.3 . . ?
C21A C24A H24B 108.3 . . ?
H24A C24A H24B 107.4 . . ?
C25A C24A C21A 116.0(3) . . ?
C25A C24A H24A 108.3 . . ?
C25A C24A H24B 108.3 . . ?
C26A C25A C24A 123.7(5) . . ?
C26A C25A C30A 116.3(4) . . ?
C30A C25A C24A 119.8(4) . . ?
C25A C26A Cl1A 120.9(4) . . ?
C25A C26A C27A 122.6(5) . . ?
C27A C26A Cl1A 116.5(5) . . ?
C26A C27A H27A 120.3 . . ?
C28A C27A C26A 119.4(6) . . ?
C28A C27A H27A 120.3 . . ?
C27A C28A H28A 120.1 . . ?
C29A C28A C27A 119.8(5) . . ?
C29A C28A H28A 120.1 . . ?
C28A C29A H29A 119.9 . . ?
C28A C29A C30A 120.1(6) . . ?
C30A C29A H29A 119.9 . . ?
C25A C30A H30A 119.1 . . ?
C29A C30A C25A 121.8(6) . . ?
C29A C30A H30A 119.1 . . ?
C22A C31A H31A 109.5 . . ?
C22A C31A H31B 109.5 . . ?
C22A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C23B O3B N3B 109.8(3) . . ?
C1B N1B H1B 118.8 . . ?
C7B N1B H1B 118.8 . . ?
C7B N1B C1B 122.5(3) . . ?
C2B N2B H2B 118.2 . . ?
C14B N2B H2B 118.2 . . ?
C14B N2B C2B 123.6(3) . . ?
C22B N3B O3B 108.0(3) . . ?
C2B C1B N1B 121.5(3) . . ?
C6B C1B N1B 119.2(3) . . ?
C6B C1B C2B 119.2(3) . . ?
C1B C2B N2B 122.4(3) . . ?
C3B C2B N2B 118.8(3) . . ?
C3B C2B C1B 118.8(3) . . ?
C2B C3B H3B 119.1 . . ?
C4B C3B C2B 121.9(3) . . ?
C4B C3B H3B 119.1 . . ?
C3B C4B C21B 118.7(3) . . ?
C5B C4B C3B 118.6(3) . . ?
C5B C4B C21B 122.6(3) . . ?
C4B C5B H5B 120 . . ?
C6B C5B C4B 120.1(3) . . ?
C6B C5B H5B 120 . . ?
C1B C6B H6B 119.3 . . ?
C5B C6B C1B 121.4(3) . . ?
C5B C6B H6B 119.3 . . ?
O1B C7B N1B 123.2(3) . . ?
O1B C7B C8B 121.1(3) . . ?
N1B C7B C8B 115.6(3) . . ?
C9B C8B C7B 121.8(3) . . ?
C9B C8B C13B 119.7(3) . . ?
C13B C8B C7B 118.5(3) . . ?
C8B C9B H9B 120.1 . . ?
C8B C9B C10B 119.7(4) . . ?
C10B C9B H9B 120.1 . . ?
C9B C10B H10B 119.9 . . ?
C11B C10B C9B 120.3(4) . . ?
C11B C10B H10B 119.9 . . ?
C10B C11B H11B 119.7 . . ?
C12B C11B C10B 120.5(4) . . ?
C12B C11B H11B 119.7 . . ?
C11B C12B H12B 120 . . ?
C11B C12B C13B 119.9(4) . . ?
C13B C12B H12B 120 . . ?
C8B C13B H13B 120.1 . . ?
C12B C13B C8B 119.8(4) . . ?
C12B C13B H13B 120.1 . . ?
O2B C14B N2B 121.5(3) . . ?
O2B C14B C15B 121.7(3) . . ?
N2B C14B C15B 116.8(3) . . ?
C16B C15B C14B 117.6(3) . . ?
C20B C15B C14B 124.1(3) . . ?
C20B C15B C16B 118.3(3) . . ?
C15B C16B H16B 119.5 . . ?
C17B C16B C15B 121.0(3) . . ?
C17B C16B H16B 119.5 . . ?
C16B C17B H17B 119.8 . . ?
C16B C17B C18B 120.5(4) . . ?
C18B C17B H17B 119.8 . . ?
C17B C18B H18B 120.5 . . ?
C17B C18B C19B 119.1(4) . . ?
C19B C18B H18B 120.5 . . ?
C18B C19B H19B 119.4 . . ?
C18B C19B C20B 121.1(3) . . ?
C20B C19B H19B 119.4 . . ?
C15B C20B H20B 120 . . ?
C19B C20B C15B 120.0(4) . . ?
C19B C20B H20B 120 . . ?
C4B C21B C24B 114.9(3) . . ?
C22B C21B C4B 111.0(3) . . ?
C22B C21B C23B 99.3(3) . . ?
C22B C21B C24B 113.2(3) . . ?
C23B C21B C4B 107.1(3) . . ?
C23B C21B C24B 110.0(3) . . ?
N3B C22B C21B 114.2(3) . . ?
N3B C22B C31B 121.3(3) . . ?
C31B C22B C21B 124.5(3) . . ?
O3B C23B C21B 108.6(3) . . ?
O4B C23B O3B 122.5(4) . . ?
O4B C23B C21B 129.0(4) . . ?
C21B C24B H24C 109.2 . . ?
C21B C24B H24D 109.2 . . ?
H24C C24B H24D 107.9 . . ?
C25B C24B C21B 112.2(3) . . ?
C25B C24B H24C 109.2 . . ?
C25B C24B H24D 109.2 . . ?
C26B C25B C24B 123.0(4) . . ?
C26B C25B C30B 116.3(3) . . ?
C30B C25B C24B 120.7(3) . . ?
C25B C26B Cl1B 120.6(3) . . ?
C27B C26B Cl1B 117.2(4) . . ?
C27B C26B C25B 122.2(4) . . ?
C26B C27B H27B 120.2 . . ?
C26B C27B C28B 119.6(4) . . ?
C28B C27B H27B 120.2 . . ?
C27B C28B H28B 120.3 . . ?
C29B C28B C27B 119.5(4) . . ?
C29B C28B H28B 120.3 . . ?
C28B C29B H29B 119.8 . . ?
C30B C29B C28B 120.3(4) . . ?
C30B C29B H29B 119.8 . . ?
C25B C30B H30B 119 . . ?
C29B C30B C25B 121.9(4) . . ?
C29B C30B H30B 119 . . ?
C22B C31B H31D 109.5 . . ?
C22B C31B H31E 109.5 . . ?
C22B C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1A C26A C27A C28A 178.7(5) . . . . ?
O1A C7A C8A C9A 32.7(5) . . . . ?
O1A C7A C8A C13A -144.3(3) . . . . ?
O2A C14A C15A C16A -7.1(5) . . . . ?
O2A C14A C15A C20A 173.7(4) . . . . ?
O3A N3A C22A C21A -0.1(5) . . . . ?
O3A N3A C22A C31A 178.4(4) . . . . ?
N1A C1A C2A N2A 3.8(5) . . . . ?
N1A C1A C2A C3A -174.3(3) . . . . ?
N1A C1A C6A C5A 176.7(4) . . . . ?
N1A C7A C8A C9A -146.8(3) . . . . ?
N1A C7A C8A C13A 36.1(5) . . . . ?
N2A C2A C3A C4A 178.8(3) . . . . ?
N2A C14A C15A C16A 170.8(3) . . . . ?
N2A C14A C15A C20A -8.4(5) . . . . ?
N3A O3A C23A O4A -176.8(4) . . . . ?
N3A O3A C23A C21A 5.5(5) . . . . ?
C1A N1A C7A O1A 9.0(5) . . . . ?
C1A N1A C7A C8A -171.5(3) . . . . ?
C1A C2A C3A C4A -3.1(6) . . . . ?
C2A N2A C14A O2A -2.0(5) . . . . ?
C2A N2A C14A C15A 180.0(3) . . . . ?
C2A C1A C6A C5A -2.9(6) . . . . ?
C2A C3A C4A C5A -1.7(6) . . . . ?
C2A C3A C4A C21A -176.6(4) . . . . ?
C3A C4A C5A C6A 4.1(6) . . . . ?
C3A C4A C21A C22A -173.6(4) . . . . ?
C3A C4A C21A C23A 77.7(5) . . . . ?
C3A C4A C21A C24A -45.4(5) . . . . ?
C4A C5A C6A C1A -1.8(6) . . . . ?
C4A C21A C22A N3A -109.4(5) . . . . ?
C4A C21A C22A C31A 72.2(6) . . . . ?
C4A C21A C23A O3A 113.0(4) . . . . ?
C4A C21A C23A O4A -64.4(6) . . . . ?
C4A C21A C24A C25A -175.8(4) . . . . ?
C5A C4A C21A C22A 11.6(6) . . . . ?
C5A C4A C21A C23A -97.1(5) . . . . ?
C5A C4A C21A C24A 139.8(4) . . . . ?
C6A C1A C2A N2A -176.6(3) . . . . ?
C6A C1A C2A C3A 5.3(5) . . . . ?
C7A N1A C1A C2A 60.9(5) . . . . ?
C7A N1A C1A C6A -118.7(4) . . . . ?
C7A C8A C9A C10A -179.8(3) . . . . ?
C7A C8A C13A C12A 178.0(3) . . . . ?
C8A C9A C10A C11A 2.6(5) . . . . ?
C9A C8A C13A C12A 1.0(5) . . . . ?
C9A C10A C11A C12A -1.0(5) . . . . ?
C10A C11A C12A C13A -0.7(5) . . . . ?
C11A C12A C13A C8A 0.6(5) . . . . ?
C13A C8A C9A C10A -2.6(5) . . . . ?
C14A N2A C2A C1A 53.5(5) . . . . ?
C14A N2A C2A C3A -128.4(4) . . . . ?
C14A C15A C16A C17A -178.7(4) . . . . ?
C14A C15A C20A C19A 179.1(3) . . . . ?
C15A C16A C17A C18A -1.2(7) . . . . ?
C16A C15A C20A C19A -0.1(6) . . . . ?
C16A C17A C18A C19A 1.3(7) . . . . ?
C17A C18A C19A C20A -0.8(6) . . . . ?
C18A C19A C20A C15A 0.2(6) . . . . ?
C20A C15A C16A C17A 0.6(6) . . . . ?
C21A C4A C5A C6A 178.9(4) . . . . ?
C21A C24A C25A C26A 119.5(5) . . . . ?
C21A C24A C25A C30A -65.4(6) . . . . ?
C22A C21A C23A O3A -5.1(4) . . . . ?
C22A C21A C23A O4A 177.5(5) . . . . ?
C22A C21A C24A C25A -47.0(6) . . . . ?
C23A O3A N3A C22A -3.6(6) . . . . ?
C23A C21A C22A N3A 3.2(5) . . . . ?
C23A C21A C22A C31A -175.2(4) . . . . ?
C23A C21A C24A C25A 64.9(5) . . . . ?
C24A C21A C22A N3A 122.7(5) . . . . ?
C24A C21A C22A C31A -55.7(6) . . . . ?
C24A C21A C23A O3A -124.5(4) . . . . ?
C24A C21A C23A O4A 58.1(6) . . . . ?
C24A C25A C26A Cl1A -2.0(6) . . . . ?
C24A C25A C26A C27A 175.7(4) . . . . ?
C24A C25A C30A C29A -176.8(5) . . . . ?
C25A C26A C27A C28A 0.8(8) . . . . ?
C26A C25A C30A C29A -1.4(7) . . . . ?
C26A C27A C28A C29A -1.3(9) . . . . ?
C27A C28A C29A C30A 0.5(9) . . . . ?
C28A C29A C30A C25A 0.9(9) . . . . ?
C30A C25A C26A Cl1A -177.2(4) . . . . ?
C30A C25A C26A C27A 0.5(7) . . . . ?
Cl1B C26B C27B C28B 177.9(4) . . . . ?
O1B C7B C8B C9B 146.2(4) . . . . ?
O1B C7B C8B C13B -30.7(5) . . . . ?
O2B C14B C15B C16B 3.1(5) . . . . ?
O2B C14B C15B C20B -175.7(4) . . . . ?
O3B N3B C22B C21B -0.5(4) . . . . ?
O3B N3B C22B C31B -178.1(3) . . . . ?
N1B C1B C2B N2B -1.5(5) . . . . ?
N1B C1B C2B C3B 177.2(3) . . . . ?
N1B C1B C6B C5B -179.7(3) . . . . ?
N1B C7B C8B C9B -34.5(5) . . . . ?
N1B C7B C8B C13B 148.6(3) . . . . ?
N2B C2B C3B C4B -178.6(3) . . . . ?
N2B C14B C15B C16B -176.2(3) . . . . ?
N2B C14B C15B C20B 5.0(5) . . . . ?
N3B O3B C23B O4B -174.5(3) . . . . ?
N3B O3B C23B C21B 4.5(4) . . . . ?
C1B N1B C7B O1B -10.0(6) . . . . ?
C1B N1B C7B C8B 170.7(3) . . . . ?
C1B C2B C3B C4B 2.6(5) . . . . ?
C2B N2B C14B O2B 2.0(5) . . . . ?
C2B N2B C14B C15B -178.8(3) . . . . ?
C2B C1B C6B C5B 0.5(5) . . . . ?
C2B C3B C4B C5B 0.3(5) . . . . ?
C2B C3B C4B C21B 176.1(3) . . . . ?
C3B C4B C5B C6B -2.8(5) . . . . ?
C3B C4B C21B C22B 40.4(4) . . . . ?
C3B C4B C21B C23B -67.0(4) . . . . ?
C3B C4B C21B C24B 170.5(3) . . . . ?
C4B C5B C6B C1B 2.5(5) . . . . ?
C4B C21B C22B N3B -109.6(4) . . . . ?
C4B C21B C22B C31B 68.0(4) . . . . ?
C4B C21B C23B O3B 111.1(3) . . . . ?
C4B C21B C23B O4B -70.0(5) . . . . ?
C4B C21B C24B C25B -171.9(3) . . . . ?
C5B C4B C21B C22B -144.0(3) . . . . ?
C5B C4B C21B C23B 108.6(4) . . . . ?
C5B C4B C21B C24B -13.9(5) . . . . ?
C6B C1B C2B N2B 178.3(3) . . . . ?
C6B C1B C2B C3B -3.0(5) . . . . ?
C7B N1B C1B C2B -63.5(5) . . . . ?
C7B N1B C1B C6B 116.7(4) . . . . ?
C7B C8B C9B C10B -177.9(3) . . . . ?
C7B C8B C13B C12B 178.9(3) . . . . ?
C8B C9B C10B C11B 0.0(6) . . . . ?
C9B C8B C13B C12B 2.0(5) . . . . ?
C9B C10B C11B C12B 0.1(7) . . . . ?
C10B C11B C12B C13B 0.8(6) . . . . ?
C11B C12B C13B C8B -1.9(6) . . . . ?
C13B C8B C9B C10B -1.0(5) . . . . ?
C14B N2B C2B C1B -54.9(5) . . . . ?
C14B N2B C2B C3B 126.4(4) . . . . ?
C14B C15B C16B C17B -179.2(4) . . . . ?
C14B C15B C20B C19B 178.7(4) . . . . ?
C15B C16B C17B C18B 0.5(7) . . . . ?
C16B C15B C20B C19B 0.0(6) . . . . ?
C16B C17B C18B C19B -0.3(7) . . . . ?
C17B C18B C19B C20B -0.1(7) . . . . ?
C18B C19B C20B C15B 0.3(7) . . . . ?
C20B C15B C16B C17B -0.3(6) . . . . ?
C21B C4B C5B C6B -178.4(3) . . . . ?
C21B C24B C25B C26B 114.3(4) . . . . ?
C21B C24B C25B C30B -63.1(4) . . . . ?
C22B C21B C23B O3B -4.4(3) . . . . ?
C22B C21B C23B O4B 174.5(4) . . . . ?
C22B C21B C24B C25B -42.9(4) . . . . ?
C23B O3B N3B C22B -2.6(4) . . . . ?
C23B C21B C22B N3B 2.9(4) . . . . ?
C23B C21B C22B C31B -179.5(3) . . . . ?
C23B C21B C24B C25B 67.1(4) . . . . ?
C24B C21B C22B N3B 119.4(4) . . . . ?
C24B C21B C22B C31B -63.0(4) . . . . ?
C24B C21B C23B O3B -123.3(3) . . . . ?
C24B C21B C23B O4B 55.6(5) . . . . ?
C24B C25B C26B Cl1B 7.2(5) . . . . ?
C24B C25B C26B C27B -173.4(4) . . . . ?
C24B C25B C30B C29B 174.1(3) . . . . ?
C25B C26B C27B C28B -1.5(7) . . . . ?
C26B C25B C30B C29B -3.4(5) . . . . ?
C26B C27B C28B C29B -2.0(7) . . . . ?
C27B C28B C29B C30B 2.6(6) . . . . ?
C28B C29B C30B C25B 0.1(6) . . . . ?
C30B C25B C26B Cl1B -175.3(3) . . . . ?
C30B C25B C26B C27B 4.1(6) . . . . ?


# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
