# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_p20240620a
_database_code_depnum_ccdc_archive 'CCDC 2365362'
loop_
_audit_author_name
_audit_author_address
'Tianhang Song'
;Nankai University
China
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-10-02 downloaded from the CCDC.
;
_audit_creation_date             2024-06-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H2 Cl2, 4(C20 H25 N O7)'
_chemical_formula_sum            'C81 H102 Cl2 N4 O28'
_chemical_formula_weight         1650.56
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.21139(4)
_cell_length_b                   12.29166(6)
_cell_length_c                   29.87147(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.6371(3)
_cell_angle_gamma                90
_cell_volume                     4116.23(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    98088
_cell_measurement_temperature    138.15
_cell_measurement_theta_max      78.6840
_cell_measurement_theta_min      2.9440
_shelx_estimated_absorpt_T_max   0.827
_shelx_estimated_absorpt_T_min   0.711
_exptl_absorpt_coefficient_mu    1.411
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1080
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            174676
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.191
_diffrn_reflns_theta_min         2.959
_diffrn_ambient_temperature      138.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  -2.00   0.50    0.50    --    5.00  72.00 -90.00   52
  2  ω    -60.00  35.00   0.50    0.50    --    5.00 -57.00 -60.00  190
  3  ω     55.00  93.00   0.50    0.50    --    5.00  72.00 -90.00   76
  4  ω      6.00  50.00   0.50    0.50    --    5.00  72.00 -90.00   88
  5  ω    -34.00  -9.00   0.50    0.50    --  -42.00 -71.00 173.70   50
  6  ω    -80.00 -54.00   0.50    0.50    --  -42.00 -71.00 173.70   52
  7  ω    -78.00   0.00   0.50    0.50    --  -48.80  57.00-120.00  156
  8  ω    -48.00 -20.00   0.50    0.50    --  -50.00 -62.00  83.17   56
  9  ω    -43.00 -18.00   0.50    0.50    --  -50.00 -66.00 -57.92   50
 10  ω   -139.00 -54.00   0.50    0.50    --  -50.00 -66.00 -57.92  170
 11  ω    -60.00 -22.00   0.50    0.50    --  -54.00 -68.00  64.84   76
 12  ω   -135.00-109.00   0.50    0.50    --  -54.00 -68.00  64.84   52
 13  ω    -51.00 -25.00   0.50    0.50    --  -54.00 -71.00-152.02   52
 14  ω   -143.00 -85.00   0.50    0.50    --  -54.00 -72.00-124.01  116
 15  ω    -46.00 -20.00   0.50    0.50    --  -54.00 -72.00-124.01   52
 16  ω    -49.00 -24.00   0.50    0.50    --  -58.00 -72.00  49.33   50
 17  ω    -51.00 -25.00   0.50    0.50    --  -58.00 -70.00 -39.83   52
 18  ω   -147.00-102.00   0.50    0.50    --  -58.00 -71.00 164.46   90
 19  ω    -66.00 -25.00   0.50    0.50    --  -58.00 -71.00 164.46   82
 20  ω    -50.00 -25.00   0.50    0.50    --  -58.00 -70.00 -56.94   50
 21  ω    -59.00 -28.00   0.50    0.50    --  -62.00 -72.00 -59.04   62
 22  ω   -151.00-121.00   0.50    0.50    --  -62.00 -72.00-104.83   60
 23  ω   -129.00 -92.00   0.50    0.50    --  -62.00 -72.00  38.62   74
 24  ω    -63.00 -29.00   0.50    0.50    --  -62.00 -72.00  38.62   68
 25  ω    -54.00 -28.00   0.50    0.50    --  -62.00 -72.00-104.83   52
 26  ω   -136.00 -94.00   0.50    0.50    --  -62.00 -71.00 -23.88   84
 27  ω   -150.00-124.00   0.50    0.50    --  -62.00 -72.00 -59.04   52
 28  ω    -56.00 -30.00   0.50    0.50    --  -62.00 -72.00 -89.92   52
 29  ω    -72.00 -32.00   0.50    0.50    --  -62.00 -71.00 -23.88   80
 30  ω    -58.00 -32.00   0.50    0.50    --  -66.00 -72.00  -1.36   52
 31  ω    -60.00 -34.00   0.50    0.50    --  -66.00 -70.00  57.48   52
 32  ω    -58.00 -32.00   0.50    0.50    --  -66.00 -72.00 147.14   52
 33  ω    -58.00 -32.00   0.50    0.50    --  -66.00 -72.00 134.66   52
 34  ω    -63.00 -32.00   0.50    0.50    --  -66.00 -72.00 158.23   62
 35  ω    -59.00 -33.00   0.50    0.50    --  -66.00 -72.00-169.58   52
 36  ω    -63.00 -33.00   0.50    0.50    --  -66.00 -71.00 110.13   60
 37  ω    -62.00 -36.00   0.50    0.50    --  -70.00 -72.00 117.68   52
 38  ω    -65.00 -39.00   0.50    0.50    --  -70.00 -69.00 135.29   52
 39  ω    -62.00 -37.00   0.50    0.50    --  -70.00 -71.00 129.55   50
 40  ω    -62.00 -37.00   0.50    0.50    --  -70.00 -70.00-132.32   50
 41  ω    -63.00 -36.00   0.50    0.50    --  -70.00 -72.00 105.06   54
 42  ω    -63.00 -37.00   0.50    0.50    --  -70.00 -71.00  30.08   52
 43  ω    -66.00 -41.00   0.50    0.50    --  -74.00 -71.00  39.25   50
 44  ω    -67.00 -41.00   0.50    0.50    --  -74.00 -72.00-163.76   52
 45  ω    -67.00 -41.00   0.50    0.50    --  -74.00 -71.00 -27.14   52
 46  ω    -66.00 -40.00   0.50    0.50    --  -74.00 -72.00 -79.32   52
 47  ω    -66.00 -41.00   0.50    0.50    --  -74.00 -70.00 -70.27   50
 48  ω    -69.00 -45.00   0.50    0.50    --  -74.00 -72.00 -45.86   48
 49  ω    -66.00 -41.00   0.50    0.50    --  -74.00 -71.00-145.42   50
 50  ω    -72.00 -46.00   0.50    0.50    --  -78.00 -68.00 106.91   52
 51  ω    -70.00 -44.00   0.50    0.50    --  -78.00 -72.00  39.04   52
 52  ω    -81.00 -48.00   0.50    0.50    --  -78.00 -67.00-100.39   66
 53  ω    -73.00 -48.00   0.50    0.50    --  -78.00 -72.00-175.29   50
 54  ω   -165.00-140.00   0.50    0.50    --  -78.00 -67.00-100.39   50
 55  ω    -71.00 -45.00   0.50    0.50    --  -78.00 -68.00 121.54   52
 56  ω    -73.00 -47.00   0.50    0.50    --  -78.00 -68.00 130.83   52
 57  ω    -73.00 -48.00   0.50    1.71    --  -82.00 -72.00 105.71   50
 58  ω    -73.00 -48.00   0.50    1.71    --  -82.00 -72.00 115.97   50
 59  ω    -75.00 -49.00   0.50    1.71    --  -82.00 -68.00  -1.57   52
 60  ω    -77.00 -52.00   0.50    1.71    --  -86.00 -72.00  10.27   50
 61  ω    -87.00 -53.00   0.50    1.71    --  -86.00 -71.00 178.82   68
 62  ω    -78.00 -60.00   0.50    1.71    --  -86.00 -71.00-120.63   36
 63  ω    -80.00 -54.00   0.50    1.71    --  -86.00 -69.00-107.42   52
 64  ω    -84.00 -58.00   0.50    1.71    --  -86.00 -67.00  80.76   52
 65  ω    -79.00 -53.00   0.50    1.71    --  -86.00 -70.00 117.66   52
 66  ω    -84.00 -59.00   0.50    1.71    --  -86.00 -67.00 -96.03   50
 67  ω    -83.00 -57.00   0.50    1.71    --  -90.00 -68.00-109.38   52
 68  ω    -82.00 -57.00   0.50    1.71    --  -90.00 -69.00  96.40   50
 69  ω    -84.00 -58.00   0.50    1.71    --  -90.00 -72.00 123.18   52
 70  ω    -84.00 -58.00   0.50    1.71    --  -90.00 -72.00 -76.60   52
 71  ω   -169.00-143.00   0.50    1.71    --  -90.00 -72.00 -76.60   52
 72  ω    -87.00 -56.00   0.50    1.71    --  -90.00 -72.00 170.23   62
 73  ω    -82.00 -64.00   0.50    1.71    --  -90.00 -72.00  60.41   36
 74  ω    -88.00 -57.00   0.50    1.71    --  -90.00 -72.00-131.07   62
 75  ω   -109.00 -60.00   0.50    1.71    --  -90.00 -72.00 142.16   98
 76  ω    -82.00 -57.00   0.50    1.71    --  -90.00 -69.00-159.33   50
 77  ω    -82.00 -57.00   0.50    1.71    --  -90.00 -71.00 111.73   50
 78  ω    -81.00 -56.00   0.50    1.71    --  -90.00 -72.00 147.09   50
 79  ω    -96.00 -61.00   0.50    1.71    --  -94.00 -68.00-156.53   70
 80  ω    -87.00 -61.00   0.50    1.71    --  -94.00 -69.00  54.73   52
 81  ω    -88.00 -62.00   0.50    1.71    --  -94.00 -68.00 -59.94   52
 82  ω    -86.00 -61.00   0.50    1.71    --  -94.00 -70.00 105.83   50
 83  ω    -87.00 -61.00   0.50    1.71    --  -94.00 -68.00 -66.44   52
 84  ω    -89.00 -64.00   0.50    1.71    --  -98.00 -72.00 -16.95   50
 85  ω    -93.00 -67.00   0.50    1.71    --  -98.00 -66.00 -38.07   52
 86  ω    -90.00 -65.00   0.50    1.71    --  -98.00 -71.00  29.24   50
 87  ω    -94.00 -76.00   0.50    1.71    -- -102.00 -72.00 -54.47   36
 88  ω    -94.00 -68.00   0.50    1.71    -- -102.00 -72.00 -30.98   52
 89  ω   -104.00 -68.00   0.50    1.71    -- -102.00 -72.00-122.28   72
 90  ω   -159.00-133.00   0.50    1.71    -- -102.00 -72.00-122.28   52
 91  ω    -93.00 -68.00   0.50    1.71    -- -102.00 -72.00 -49.07   50
 92  ω   -145.00-119.00   0.50    1.71    -- -102.00 -72.00 -49.07   52
 93  ω   -108.00 -81.00   0.50    1.71    -- -102.00 -72.00 -64.02   54
 94  ω    -93.00 -68.00   0.50    1.71    -- -102.00 -72.00 -97.56   50
 95  ω   -182.00-156.00   0.50    1.71    -- -102.00 -72.00 -97.56   52
 96  ω    -98.00 -68.00   0.50    1.71    -- -102.00 -72.00  31.93   60
 97  ω    -94.00 -76.50   0.50    1.71    -- -102.00 -69.00  63.04   35
 98  ω    -95.00 -76.50   0.50    1.71    -- -102.00 -68.00-103.45   37
 99  ω   -101.00 -78.50   0.50    1.71    -- -102.00 -72.00 -80.54   45
100  ω    -98.00 -72.00   0.50    1.71    -- -102.00 -72.00 -88.47   52
101  ω    -95.00 -77.00   0.50    1.71    -- -102.00 -71.00 107.84   36
102  ω   -101.00 -75.00   0.50    1.71    -- -106.00 -71.00 102.93   52
103  ω   -189.00 -76.00   0.50    1.71    -- -106.00 -57.00 -19.08  226
104  ω    -98.00 -72.00   0.50    1.71    -- -106.00 -72.00  60.11   52
105  ω   -119.00 -73.00   0.50    1.71    -- -106.00 -70.00  66.65   92
106  ω   -186.00-132.00   0.50    1.71    -- -106.00 -70.00  66.65  108
107  ω    -98.00 -80.50   0.50    1.71    -- -106.00 -71.00 122.58   35
108  ω   -126.00 -72.00   0.50    1.71    -- -106.00 -72.00 -15.98  108
109  ω   -190.00 -72.00   0.50    1.71    -- -106.00 -72.00 -33.17  236
110  ω    -99.00 -73.00   0.50    1.71    -- -106.00 -72.00-148.33   52
111  ω   -147.00 -73.00   0.50    1.71    -- -106.00 -71.00  93.37  148
112  ω   -152.00-102.00   0.50    1.71    -- -106.00 -71.00  33.91  100
113  ω   -169.00 -76.00   0.50    1.71    -- -110.00 -72.00 -96.07  186
114  ω   -191.00 -76.00   0.50    1.71    -- -110.00 -72.00 111.16  230
115  ω   -101.00 -76.00   0.50    1.71    -- -110.00 -72.00   0.00   50
116  ω   -101.00 -83.50   0.50    1.71    -- -110.00 -72.00 150.00   35
117  ω   -186.00 -77.00   0.50    1.71    -- -110.00 -71.00 138.89  218
118  ω   -198.00-118.00   0.50    1.71    -- -110.00 -72.00 150.00  160
119  ω    -92.00 -66.00   0.50    1.71    -- -110.00  72.00-180.00   52
120  ω   -107.00 -82.00   0.50    1.71    -- -110.00  72.00 -90.00   50
121  ω   -198.00 -80.00   0.50    1.71    -- -110.00 -66.00-120.32  236
122  ω   -104.00 -78.00   0.50    1.71    -- -110.00  72.00 -60.00   52
123  ω   -104.00 -77.00   0.50    1.71    -- -110.00 -69.00-164.83   54
124  ω   -149.00-123.00   0.50    1.71    -- -110.00 -69.00-164.83   52
125  ω   -144.00 -32.00   0.50    1.71    -- -110.00  72.00  90.00  224
126  ω   -198.00 -79.00   0.50    1.71    -- -110.00 -72.00  30.00  238
127  ω   -154.00 -78.00   0.50    1.71    -- -110.00 -71.00 -55.32  152
128  ω   -129.00 -74.00   0.50    1.71    -- -110.00  72.00 150.00  110
129  ω   -194.00-162.00   0.50    1.71    -- -110.00 -71.00 -55.32   64
130  ω   -197.00 -79.00   0.50    1.71    -- -110.00 -72.00  90.00  236
131  ω   -131.00 -25.00   0.50    1.71    -- -110.00  72.00-150.00  212
132  ω   -132.00 -81.00   0.50    1.71    -- -110.00  72.00   0.00  102
133  ω   -199.00-151.00   0.50    1.71    -- -110.00 -37.00 -51.99   96
134  ω   -101.00 -76.00   0.50    1.71    -- -110.00 -72.00 -90.00   50
135  ω   -138.00-106.00   0.50    1.71    -- -110.00 -72.00 -90.00   64
136  ω   -102.00 -84.00   0.50    1.71    -- -110.00 -72.00 157.70   36
137  ω   -198.00 -77.00   0.50    1.71    -- -110.00 -70.00-165.96  242
138  ω   -118.00 -69.00   0.50    1.71    -- -110.00  72.00-120.00   98
139  ω   -180.00 -76.00   0.50    1.71    -- -110.00 -72.00-180.00  208
140  ω   -176.00 -79.00   0.50    1.71    -- -110.00 -66.00 114.80  194
141  ω   -167.00 -80.00   0.50    1.71    -- -110.00 -71.00  54.99  174
142  ω    -56.00 -23.00   0.50    1.71    -- -110.00  72.00 120.00   66
143  ω   -107.00 -81.00   0.50    1.71    -- -110.00  72.00 120.00   52
144  ω   -101.00 -76.00   0.50    1.71    -- -110.00 -72.00-120.00   50
145  ω   -102.00 -77.00   0.50    1.71    -- -110.00 -72.00-150.00   50
146  ω   -198.00 -78.00   0.50    1.71    -- -110.00 -71.00-133.02  240
147  ω   -176.00-151.00   0.50    1.71    -- -110.00 -72.00-150.00   50
148  ω   -170.00 -76.00   0.50    1.71    -- -110.00 -72.00  17.36  188
149  ω    -96.00 -70.00   0.50    1.71    -- -110.00  72.00 -30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1257618000
_diffrn_orient_matrix_UB_12      -0.0302015000
_diffrn_orient_matrix_UB_13      -0.0172039000
_diffrn_orient_matrix_UB_21      0.0440465000
_diffrn_orient_matrix_UB_22      0.0065145000
_diffrn_orient_matrix_UB_23      -0.0485918000
_diffrn_orient_matrix_UB_31      0.0335951000
_diffrn_orient_matrix_UB_32      -0.1214671000
_diffrn_orient_matrix_UB_33      0.0016810000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.958
_reflns_number_gt                16787
_reflns_number_total             17350
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 7496 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(17)
_refine_ls_extinction_coef       0.00148(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1053
_refine_ls_number_reflns         17350
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0972P)²+0.7191P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1405
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C017(H017), C027(H027), C01C(H01C), C02H(H02H), C01G(H01G), C01L(H01L),
 C01S(H01S), C01Z(H01Z), C018(H018), C02L(H02), C01P(H01P), C01U(H01U),
 C019(H019), C021(H021), C02K(H4), C01X(H01X)
2.b Secondary CH2 refined with riding coordinates:
 C036(H03V,H03W), C020(H02A,H02B), C02B(H02C,H02D), C02M(H02E,H02F), C02S(H02G,
 H02K), C026(H02R,H02S), C028(H02T,H02U), C01F(H01A,H01B), C02Q(H02W,H02X),
 C01H(H01D,H01E), C01I(H01F,H01H), C01M(H01I,H01J), C02R(H2,HF), C029(H3,HG),
 C02N(H5,HH), C02O(H6,HI), C01W(H01M,H01O)
2.c Aromatic/amide H refined with riding coordinates:
 C025(H025), C02I(H02I), C02J(H02J), C02C(H02V), C01N(H01N), C01R(H01R),
 C024(H024), C01K(H01K), C01Y(H01Y), C02W(H7), C02Y(H8), C02Z(H9)
2.d Idealised Me refined as rotating group:
 C031(H03A,H03B,H03C), C02V(H02L,H02M,H02N), C02X(H02O,H02P,H02Q), C033(H03D,
 H03E,H03F), C02T(H02Y,H,HA), C02U(H02Z,HB,HC), C034(H03G,H03H,H03I), C035(H03J,
 H03K,H03L), C02P(H1,HD,HE), C030(H03M,H03N,H03O), C032(H03P,H03Q,H03R),
 C037(H03S,H03T,H03U)
2.e Idealised tetrahedral OH refined as rotating group:
 O00J(H00J), O00F(H00F), O00V(H00V), O00H(H00H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 1.3891(3) 0.3964(3) 0.47913(6) 0.1384(9) Uani 1 1 d . . . . .
Cl2 Cl 1.40250(16) 0.51049(14) 0.56199(6) 0.0969(5) Uani 1 1 d . . . . .
C036 C 1.4460(5) 0.3939(6) 0.53422(19) 0.0813(14) Uani 1 1 d . . . . .
H03V H 1.415612 0.329034 0.550069 0.098 Uiso 1 1 calc R U . . .
H03W H 1.534104 0.389660 0.533706 0.098 Uiso 1 1 calc R U . . .
O003 O 2.22641(17) 1.30863(19) 0.24865(7) 0.0365(4) Uani 1 1 d . . . . .
O008 O 2.0715(2) 1.18729(19) 0.37575(7) 0.0409(5) Uani 1 1 d . . . . .
O009 O 1.64080(18) 1.1905(2) 0.22729(8) 0.0436(5) Uani 1 1 d . . . . .
O11 O 2.3940(2) 1.2443(2) 0.36232(9) 0.0531(6) Uani 1 1 d . . . . .
O00C O 2.1430(2) 1.3539(2) 0.39034(7) 0.0440(5) Uani 1 1 d . . . . .
O00D O 2.36439(19) 1.4100(2) 0.33401(8) 0.0438(5) Uani 1 1 d . . . . .
O00J O 1.8430(2) 1.1152(2) 0.33302(8) 0.0480(5) Uani 1 1 d . . . . .
H00J H 1.908868 1.142911 0.340287 0.072 Uiso 1 1 calc R U . . .
N00M N 1.99615(19) 1.2234(2) 0.26941(7) 0.0301(5) Uani 1 1 d . . . . .
C014 C 1.7838(2) 1.2904(2) 0.26778(9) 0.0317(5) Uani 1 1 d . . . . .
C017 C 2.0268(2) 1.3380(2) 0.27482(9) 0.0306(5) Uani 1 1 d . . . . .
H017 H 2.013654 1.374186 0.245197 0.037 Uiso 1 1 calc R U . . .
C020 C 2.0750(2) 1.1715(3) 0.23681(10) 0.0364(6) Uani 1 1 d . . . . .
H02A H 2.059166 1.201437 0.206567 0.044 Uiso 1 1 calc R U . . .
H02B H 2.059776 1.092166 0.235968 0.044 Uiso 1 1 calc R U . . .
C025 C 1.7337(3) 1.4631(3) 0.30153(11) 0.0402(6) Uani 1 1 d . . . . .
H025 H 1.756386 1.525022 0.318631 0.048 Uiso 1 1 calc R U . . .
C027 C 2.2041(2) 1.1927(3) 0.25036(10) 0.0360(6) Uani 1 1 d . . . . .
H027 H 2.259807 1.152589 0.230344 0.043 Uiso 1 1 calc R U . . .
C031 C 2.5125(4) 1.2771(4) 0.37769(15) 0.0606(10) Uani 1 1 d . . . . .
H03A H 2.561694 1.295225 0.351824 0.091 Uiso 1 1 calc R U . . .
H03B H 2.549607 1.217214 0.394426 0.091 Uiso 1 1 calc R U . . .
H03C H 2.505852 1.340940 0.397166 0.091 Uiso 1 1 calc R U . . .
C02B C 2.2268(2) 1.1627(2) 0.29939(10) 0.0354(6) Uani 1 1 d . . . . .
H02C H 2.308482 1.133867 0.303870 0.043 Uiso 1 1 calc R U . . .
H02D H 2.168537 1.107900 0.309734 0.043 Uiso 1 1 calc R U . . .
C01C C 1.8704(2) 1.1976(2) 0.25873(9) 0.0326(5) Uani 1 1 d . . . . .
H01C H 1.864468 1.178343 0.226253 0.039 Uiso 1 1 calc R U . . .
C01D C 2.3310(3) 1.3193(3) 0.34003(9) 0.0354(6) Uani 1 1 d . . . . .
C01E C 2.1325(3) 1.2633(2) 0.36587(9) 0.0350(6) Uani 1 1 d . . . . .
C02F C 2.2105(2) 1.2719(2) 0.32417(9) 0.0318(5) Uani 1 1 d . . . . .
C02H C 2.1607(2) 1.3477(2) 0.28649(9) 0.0318(5) Uani 1 1 d . . . . .
H02H H 2.181924 1.425176 0.292957 0.038 Uiso 1 1 calc R U . . .
C02I C 1.6181(3) 1.4526(3) 0.28556(13) 0.0478(8) Uani 1 1 d . . . . .
H02I H 1.561324 1.507647 0.292086 0.057 Uiso 1 1 calc R U . . .
C02J C 1.5834(3) 1.3635(3) 0.26024(12) 0.0458(7) Uani 1 1 d . . . . .
H02J H 1.503981 1.357794 0.249069 0.055 Uiso 1 1 calc R U . . .
C02M C 1.9444(2) 1.3922(2) 0.30811(10) 0.0340(5) Uani 1 1 d . . . . .
H02E H 1.953910 1.357488 0.337832 0.041 Uiso 1 1 calc R U . . .
H02F H 1.965445 1.470107 0.311113 0.041 Uiso 1 1 calc R U . . .
C02S C 1.8400(3) 1.0959(3) 0.28617(12) 0.0405(6) Uani 1 1 d . . . . .
H02G H 1.759433 1.070201 0.277383 0.049 Uiso 1 1 calc R U . . .
H02K H 1.897541 1.037543 0.279007 0.049 Uiso 1 1 calc R U . . .
C01T C 1.6662(2) 1.2826(3) 0.25140(10) 0.0373(6) Uani 1 1 d . . . . .
C02V C 1.5207(3) 1.1740(4) 0.21291(12) 0.0513(9) Uani 1 1 d . . . . .
H02L H 1.514483 1.104792 0.196789 0.077 Uiso 1 1 calc R U . . .
H02M H 1.496320 1.233617 0.193015 0.077 Uiso 1 1 calc R U . . .
H02N H 1.468559 1.172388 0.239017 0.077 Uiso 1 1 calc R U . . .
C02X C 2.0760(4) 1.3547(4) 0.43161(12) 0.0575(9) Uani 1 1 d . . . . .
H02O H 1.990658 1.348642 0.424672 0.086 Uiso 1 1 calc R U . . .
H02P H 2.091302 1.422856 0.447695 0.086 Uiso 1 1 calc R U . . .
H02Q H 2.100937 1.293110 0.450334 0.086 Uiso 1 1 calc R U . . .
C00Z C 1.8169(2) 1.3816(2) 0.29227(9) 0.0327(5) Uani 1 1 d . . . . .
O004 O 1.8114(2) 1.69135(17) 0.10273(7) 0.0373(4) Uani 1 1 d . . . . .
O005 O 2.22820(17) 1.66178(19) 0.25426(7) 0.0364(4) Uani 1 1 d . . . . .
O006 O 1.7779(2) 1.86531(17) 0.08387(7) 0.0389(4) Uani 1 1 d . . . . .
O12 O 1.5161(2) 1.7991(2) 0.10132(9) 0.0542(6) Uani 1 1 d . . . . .
O00A O 1.66376(17) 1.8488(2) 0.22401(7) 0.0375(4) Uani 1 1 d . . . . .
O00F O 2.02170(19) 1.60051(19) 0.14931(8) 0.0412(5) Uani 1 1 d . . . . .
H00F H 1.958452 1.630636 0.140472 0.062 Uiso 1 1 calc R U . . .
O00G O 1.54686(19) 1.95624(19) 0.13711(8) 0.0410(5) Uani 1 1 d . . . . .
N00N N 1.88193(18) 1.73579(19) 0.20757(7) 0.0278(4) Uani 1 1 d . . . . .
C010 C 2.0841(2) 1.8692(2) 0.18637(9) 0.0295(5) Uani 1 1 d . . . . .
C011 C 2.2166(2) 1.7552(2) 0.22963(9) 0.0313(5) Uani 1 1 d . . . . .
C015 C 2.1018(2) 1.7759(2) 0.21188(8) 0.0280(5) Uani 1 1 d . . . . .
C026 C 1.7920(2) 1.6946(3) 0.23866(9) 0.0360(6) Uani 1 1 d . . . . .
H02R H 1.808948 1.722400 0.269173 0.043 Uiso 1 1 calc R U . . .
H02S H 1.795251 1.614141 0.239602 0.043 Uiso 1 1 calc R U . . .
C028 C 1.6429(2) 1.7010(3) 0.17468(10) 0.0352(6) Uani 1 1 d . . . . .
H02T H 1.556974 1.686385 0.169662 0.042 Uiso 1 1 calc R U . . .
H02U H 1.689476 1.636475 0.165491 0.042 Uiso 1 1 calc R U . . .
C033 C 1.4144(4) 1.8485(4) 0.07847(17) 0.0700(13) Uani 1 1 d . . . . .
H03D H 1.442517 1.905082 0.058001 0.105 Uiso 1 1 calc R U . . .
H03E H 1.361260 1.881049 0.100585 0.105 Uiso 1 1 calc R U . . .
H03F H 1.371048 1.792742 0.061431 0.105 Uiso 1 1 calc R U . . .
C01A C 1.7648(2) 1.7777(2) 0.11008(9) 0.0317(5) Uani 1 1 d . . . . .
C01B C 1.5750(3) 1.8640(2) 0.12926(10) 0.0349(6) Uani 1 1 d . . . . .
C02C C 2.3109(2) 1.8257(3) 0.22169(11) 0.0380(6) Uani 1 1 d . . . . .
H02V H 2.387818 1.811286 0.233937 0.046 Uiso 1 1 calc R U . . .
C02D C 1.6831(2) 1.8042(2) 0.14911(9) 0.0303(5) Uani 1 1 d . . . . .
C01F C 1.9613(2) 1.8935(2) 0.16833(9) 0.0321(5) Uani 1 1 d . . . . .
H01A H 1.949893 1.857349 0.138969 0.038 Uiso 1 1 calc R U . . .
H01B H 1.951988 1.972858 0.163940 0.038 Uiso 1 1 calc R U . . .
C01G C 1.8681(2) 1.8527(2) 0.20097(8) 0.0295(5) Uani 1 1 d . . . . .
H01G H 1.883255 1.889123 0.230423 0.035 Uiso 1 1 calc R U . . .
C01L C 2.0017(2) 1.6959(2) 0.22103(9) 0.0307(5) Uani 1 1 d . . . . .
H01L H 2.000943 1.680650 0.253909 0.037 Uiso 1 1 calc R U . . .
C01N C 2.1790(3) 1.9396(3) 0.17791(11) 0.0375(6) Uani 1 1 d . . . . .
H01N H 2.166416 2.002508 0.159999 0.045 Uiso 1 1 calc R U . . .
C02Q C 2.0188(2) 1.5875(2) 0.19639(11) 0.0367(6) Uani 1 1 d . . . . .
H02W H 2.094368 1.553644 0.206689 0.044 Uiso 1 1 calc R U . . .
H02X H 1.952804 1.537672 0.204124 0.044 Uiso 1 1 calc R U . . .
C01R C 2.2910(3) 1.9181(3) 0.19547(12) 0.0420(7) Uani 1 1 d . . . . .
H01R H 2.355005 1.966529 0.189663 0.050 Uiso 1 1 calc R U . . .
C01S C 1.6688(2) 1.7309(3) 0.22363(10) 0.0355(6) Uani 1 1 d . . . . .
H01S H 1.606520 1.699727 0.243593 0.043 Uiso 1 1 calc R U . . .
C02T C 2.3455(2) 1.6321(3) 0.26862(10) 0.0395(6) Uani 1 1 d . . . . .
H02Y H 2.396465 1.622842 0.242446 0.059 Uiso 1 1 calc R U . . .
H H 2.342257 1.563676 0.285389 0.059 Uiso 1 1 calc R U . . .
HA H 2.378505 1.689475 0.287901 0.059 Uiso 1 1 calc R U . . .
C02U C 1.8524(4) 1.8491(3) 0.04500(11) 0.0528(9) Uani 1 1 d . . . . .
H02Z H 1.814461 1.796121 0.024859 0.079 Uiso 1 1 calc R U . . .
HB H 1.930649 1.821684 0.054637 0.079 Uiso 1 1 calc R U . . .
HC H 1.862289 1.918366 0.029267 0.079 Uiso 1 1 calc R U . . .
C01Z C 1.7387(2) 1.8762(2) 0.18708(9) 0.0312(5) Uani 1 1 d . . . . .
H01Z H 1.729241 1.954999 0.179434 0.037 Uiso 1 1 calc R U . . .
O007 O 0.92800(19) 0.7056(2) 0.34320(7) 0.0405(5) Uani 1 1 d . . . . .
O10 O 0.7718(2) 0.6703(3) 0.46392(10) 0.0657(9) Uani 1 1 d . . . . .
O00E O 1.45321(18) 0.9569(2) 0.33377(8) 0.0422(5) Uani 1 1 d . . . . .
O00L O 1.0369(2) 0.6162(2) 0.47887(8) 0.0509(6) Uani 1 1 d . . . . .
O00S O 1.0524(3) 0.7977(2) 0.47991(7) 0.0523(6) Uani 1 1 d . . . . .
O00V O 1.2598(3) 0.9202(2) 0.44684(8) 0.0544(6) Uani 1 1 d . . . . .
H00V H 1.193640 0.891602 0.452549 0.082 Uiso 1 1 calc R U . . .
O00Y O 0.8186(3) 0.5444(3) 0.41273(11) 0.0646(8) Uani 1 1 d . . . . .
N00O N 1.12988(19) 0.82719(19) 0.37338(7) 0.0290(4) Uani 1 1 d . . . . .
C012 C 1.3518(2) 0.8118(2) 0.36684(9) 0.0313(5) Uani 1 1 d . . . . .
C016 C 1.3486(2) 0.7060(2) 0.38298(9) 0.0330(5) Uani 1 1 d . . . . .
C018 C 1.2437(2) 0.8850(2) 0.36700(9) 0.0318(5) Uani 1 1 d . . . . .
H018 H 1.239590 0.923836 0.337622 0.038 Uiso 1 1 calc R U . . .
C023 C 0.9403(3) 0.7083(3) 0.42055(10) 0.0369(6) Uani 1 1 d . . . . .
C024 C 1.5567(3) 0.6841(3) 0.36574(12) 0.0438(7) Uani 1 1 d . . . . .
H024 H 1.626712 0.640590 0.365744 0.053 Uiso 1 1 calc R U . . .
C034 C 1.1069(5) 0.6092(5) 0.51986(13) 0.0708(13) Uani 1 1 d . . . . .
H03G H 1.181043 0.650448 0.516435 0.106 Uiso 1 1 calc R U . . .
H03H H 1.125739 0.532896 0.526186 0.106 Uiso 1 1 calc R U . . .
H03I H 1.061131 0.639683 0.544662 0.106 Uiso 1 1 calc R U . . .
C035 C 0.6743(4) 0.6031(6) 0.4794(2) 0.092(2) Uani 1 1 d . . . . .
H03J H 0.613334 0.597498 0.455732 0.138 Uiso 1 1 calc R U . . .
H03K H 0.639416 0.636055 0.506067 0.138 Uiso 1 1 calc R U . . .
H03L H 0.704370 0.530333 0.486756 0.138 Uiso 1 1 calc R U . . .
C02G C 1.0162(3) 0.7157(3) 0.46276(10) 0.0408(7) Uani 1 1 d . . . . .
C01H C 1.0362(2) 0.8752(3) 0.34504(9) 0.0350(6) Uani 1 1 d . . . . .
H01D H 1.056662 0.865890 0.313106 0.042 Uiso 1 1 calc R U . . .
H01E H 1.029798 0.954034 0.351292 0.042 Uiso 1 1 calc R U . . .
C01I C 1.2310(3) 0.6608(2) 0.39816(9) 0.0335(5) Uani 1 1 d . . . . .
H01F H 1.217981 0.679839 0.429940 0.040 Uiso 1 1 calc R U . . .
H01H H 1.231200 0.580511 0.395478 0.040 Uiso 1 1 calc R U . . .
C01J C 1.4587(3) 0.8531(3) 0.34937(10) 0.0356(6) Uani 1 1 d . . . . .
C01K C 1.4519(3) 0.6415(3) 0.38273(10) 0.0390(6) Uani 1 1 d . . . . .
H01K H 1.450046 0.569356 0.394086 0.047 Uiso 1 1 calc R U . . .
C02L C 1.0057(2) 0.6654(3) 0.37804(9) 0.0343(6) Uani 1 1 d . . . . .
H02 H 1.006142 0.584050 0.377876 0.041 Uiso 1 1 calc R U . . .
C01M C 1.2542(3) 0.9700(3) 0.40406(12) 0.0421(7) Uani 1 1 d . . . . .
H01I H 1.326864 1.014203 0.399505 0.050 Uiso 1 1 calc R U . . .
H01J H 1.184400 1.019334 0.402563 0.050 Uiso 1 1 calc R U . . .
C01P C 0.9178(3) 0.8197(3) 0.35444(10) 0.0393(6) Uani 1 1 d . . . . .
H01P H 0.851599 0.854666 0.336927 0.047 Uiso 1 1 calc R U . . .
C02P C 1.5591(3) 1.0023(3) 0.31528(12) 0.0472(7) Uani 1 1 d . . . . .
H1 H 1.580469 0.962041 0.288211 0.071 Uiso 1 1 calc R U . . .
HD H 1.624387 0.997211 0.337273 0.071 Uiso 1 1 calc R U . . .
HE H 1.545136 1.078847 0.307665 0.071 Uiso 1 1 calc R U . . .
C01Q C 0.8373(3) 0.6297(3) 0.43096(13) 0.0487(8) Uani 1 1 d . . . . .
C02R C 0.8899(3) 0.8188(3) 0.40427(11) 0.0424(7) Uani 1 1 d . . . . .
H2 H 0.802896 0.823366 0.409242 0.051 Uiso 1 1 calc R U . . .
HF H 0.929684 0.880149 0.419906 0.051 Uiso 1 1 calc R U . . .
C01U C 1.1309(2) 0.7087(2) 0.36900(8) 0.0295(5) Uani 1 1 d . . . . .
H01U H 1.149803 0.691428 0.337144 0.035 Uiso 1 1 calc R U . . .
C01Y C 1.5609(3) 0.7886(3) 0.34881(11) 0.0412(7) Uani 1 1 d . . . . .
H01Y H 1.633022 0.816383 0.336889 0.049 Uiso 1 1 calc R U . . .
O13 O 2.8064(3) 1.1030(2) 0.00798(10) 0.0634(8) Uani 1 1 d . . . . .
O14 O 2.4007(2) 1.4985(3) 0.13417(9) 0.0527(6) Uani 1 1 d . . . . .
O15 O 3.0666(3) 1.1431(2) 0.01995(8) 0.0514(6) Uani 1 1 d . . . . .
O00B O 2.91126(18) 1.2247(2) 0.13875(6) 0.0393(5) Uani 1 1 d . . . . .
O00H O 2.6079(2) 1.4428(2) 0.02534(8) 0.0448(5) Uani 1 1 d . . . . .
H00H H 2.672892 1.409416 0.022804 0.067 Uiso 1 1 calc R U . . .
O00I O 3.0280(2) 1.0503(2) 0.08240(8) 0.0453(5) Uani 1 1 d . . . . .
O00K O 2.8040(3) 1.2835(2) -0.00325(7) 0.0479(6) Uani 1 1 d . . . . .
N00U N 2.71997(19) 1.3486(2) 0.10136(7) 0.0308(5) Uani 1 1 d . . . . .
C013 C 3.0057(3) 1.1228(2) 0.05706(9) 0.0337(6) Uani 1 1 d . . . . .
C019 C 2.6084(2) 1.4121(3) 0.10589(9) 0.0334(6) Uani 1 1 d . . . . .
H019 H 2.613622 1.453495 0.134663 0.040 Uiso 1 1 calc R U . . .
C021 C 2.9295(2) 1.3341(3) 0.12310(10) 0.0382(6) Uani 1 1 d . . . . .
H021 H 2.996824 1.369405 0.139828 0.046 Uiso 1 1 calc R U . . .
C022 C 2.9060(2) 1.2070(2) 0.06202(8) 0.0307(5) Uani 1 1 d . . . . .
C029 C 2.9610(2) 1.3193(2) 0.07342(10) 0.0339(5) Uani 1 1 d . . . . .
H3 H 3.048491 1.319069 0.069200 0.041 Uiso 1 1 calc R U . . .
HG H 2.925132 1.377547 0.054746 0.041 Uiso 1 1 calc R U . . .
C030 C 3.1632(4) 1.0693(3) 0.00999(14) 0.0591(10) Uani 1 1 d . . . . .
H03M H 3.190604 1.082176 -0.020594 0.089 Uiso 1 1 calc R U . . .
H03N H 3.135144 0.994089 0.012688 0.089 Uiso 1 1 calc R U . . .
H03O H 3.229312 1.081553 0.031134 0.089 Uiso 1 1 calc R U . . .
C032 C 2.3006(3) 1.5471(5) 0.15481(14) 0.0682(13) Uani 1 1 d . . . . .
H03P H 2.231318 1.542546 0.134606 0.102 Uiso 1 1 calc R U . . .
H03Q H 2.318100 1.623658 0.161339 0.102 Uiso 1 1 calc R U . . .
H03R H 2.283231 1.508795 0.182757 0.102 Uiso 1 1 calc R U . . .
C037 C 2.7413(8) 1.0877(5) -0.0336(2) 0.118(3) Uani 1 1 d . . . . .
H03S H 2.780269 1.128811 -0.057449 0.177 Uiso 1 1 calc R U . . .
H03T H 2.659318 1.113760 -0.030181 0.177 Uiso 1 1 calc R U . . .
H03U H 2.740312 1.010249 -0.041332 0.177 Uiso 1 1 calc R U . . .
C02A C 2.4958(3) 1.2345(3) 0.09498(12) 0.0447(7) Uani 1 1 d . . . . .
C02E C 2.3916(3) 1.3912(3) 0.12290(11) 0.0443(7) Uani 1 1 d . . . . .
C02K C 2.7116(2) 1.2315(3) 0.10982(9) 0.0342(6) Uani 1 1 d . . . . .
H4 H 2.687631 1.222089 0.141735 0.041 Uiso 1 1 calc R U . . .
C02N C 2.6117(3) 1.1842(3) 0.08064(12) 0.0422(7) Uani 1 1 d . . . . .
H5 H 2.626394 1.200602 0.048727 0.051 Uiso 1 1 calc R U . . .
HH H 2.608457 1.104172 0.084302 0.051 Uiso 1 1 calc R U . . .
C01O C 2.8342(3) 1.2059(3) 0.01865(9) 0.0395(6) Uani 1 1 d . . . . .
C02O C 2.8144(2) 1.3982(3) 0.12909(10) 0.0380(6) Uani 1 1 d . . . . .
H6 H 2.791010 1.397280 0.160945 0.046 Uiso 1 1 calc R U . . .
HI H 2.826547 1.474823 0.119975 0.046 Uiso 1 1 calc R U . . .
C01V C 2.4967(2) 1.3434(3) 0.10712(10) 0.0368(6) Uani 1 1 d . . . . .
C01W C 2.6041(3) 1.4945(3) 0.06779(11) 0.0385(6) Uani 1 1 d . . . . .
H01M H 2.530018 1.537863 0.069864 0.046 Uiso 1 1 calc R U . . .
H01O H 2.672652 1.544862 0.070800 0.046 Uiso 1 1 calc R U . . .
C02W C 2.3903(3) 1.1736(4) 0.09838(17) 0.0605(11) Uani 1 1 d . . . . .
H7 H 2.389091 1.099295 0.089649 0.073 Uiso 1 1 calc R U . . .
C01X C 2.8347(2) 1.1796(3) 0.10484(9) 0.0336(6) Uani 1 1 d . . . . .
H01X H 2.828898 1.098990 0.108641 0.040 Uiso 1 1 calc R U . . .
C02Y C 2.2876(3) 1.3303(4) 0.12688(14) 0.0578(11) Uani 1 1 d . . . . .
H8 H 2.216999 1.362845 0.138014 0.069 Uiso 1 1 calc R U . . .
C02Z C 2.2881(3) 1.2221(4) 0.11448(17) 0.0668(13) Uani 1 1 d . . . . .
H9 H 2.217238 1.180381 0.117051 0.080 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C036 1.759(6) . ?
Cl2 C036 1.728(7) . ?
C036 H03V 0.9900 . ?
C036 H03W 0.9900 . ?
O003 C027 1.447(4) . ?
O003 C02H 1.439(3) . ?
O008 C01E 1.197(4) . ?
O009 C01T 1.371(4) . ?
O009 C02V 1.423(4) . ?
O11 C031 1.457(4) . ?
O11 C01D 1.334(4) . ?
O00C C01E 1.336(4) . ?
O00C C02X 1.450(4) . ?
O00D C01D 1.191(4) . ?
O00J H00J 0.8400 . ?
O00J C02S 1.419(4) . ?
N00M C017 1.458(4) . ?
N00M C020 1.469(3) . ?
N00M C01C 1.477(3) . ?
C014 C01C 1.524(4) . ?
C014 C01T 1.404(4) . ?
C014 C00Z 1.387(4) . ?
C017 H017 1.0000 . ?
C017 C02H 1.542(4) . ?
C017 C02M 1.519(4) . ?
C020 H02A 0.9900 . ?
C020 H02B 0.9900 . ?
C020 C027 1.520(4) . ?
C025 H025 0.9500 . ?
C025 C02I 1.382(5) . ?
C025 C00Z 1.399(4) . ?
C027 H027 1.0000 . ?
C027 C02B 1.529(4) . ?
C031 H03A 0.9800 . ?
C031 H03B 0.9800 . ?
C031 H03C 0.9800 . ?
C02B H02C 0.9900 . ?
C02B H02D 0.9900 . ?
C02B C02F 1.545(4) . ?
C01C H01C 1.0000 . ?
C01C C02S 1.534(4) . ?
C01D C02F 1.541(4) . ?
C01E C02F 1.534(4) . ?
C02F C02H 1.560(4) . ?
C02H H02H 1.0000 . ?
C02I H02I 0.9500 . ?
C02I C02J 1.385(6) . ?
C02J H02J 0.9500 . ?
C02J C01T 1.388(5) . ?
C02M H02E 0.9900 . ?
C02M H02F 0.9900 . ?
C02M C00Z 1.506(4) . ?
C02S H02G 0.9900 . ?
C02S H02K 0.9900 . ?
C02V H02L 0.9800 . ?
C02V H02M 0.9800 . ?
C02V H02N 0.9800 . ?
C02X H02O 0.9800 . ?
C02X H02P 0.9800 . ?
C02X H02Q 0.9800 . ?
O004 C01A 1.205(4) . ?
O005 C011 1.369(4) . ?
O005 C02T 1.427(3) . ?
O006 C01A 1.340(4) . ?
O006 C02U 1.451(4) . ?
O12 C033 1.455(4) . ?
O12 C01B 1.326(4) . ?
O00A C01S 1.450(4) . ?
O00A C01Z 1.434(3) . ?
O00F H00F 0.8400 . ?
O00F C02Q 1.416(4) . ?
O00G C01B 1.200(4) . ?
N00N C026 1.469(3) . ?
N00N C01G 1.459(4) . ?
N00N C01L 1.481(3) . ?
C010 C015 1.390(4) . ?
C010 C01F 1.503(4) . ?
C010 C01N 1.396(4) . ?
C011 C015 1.410(4) . ?
C011 C02C 1.389(4) . ?
C015 C01L 1.520(4) . ?
C026 H02R 0.9900 . ?
C026 H02S 0.9900 . ?
C026 C01S 1.514(4) . ?
C028 H02T 0.9900 . ?
C028 H02U 0.9900 . ?
C028 C02D 1.551(4) . ?
C028 C01S 1.532(4) . ?
C033 H03D 0.9800 . ?
C033 H03E 0.9800 . ?
C033 H03F 0.9800 . ?
C01A C02D 1.525(4) . ?
C01B C02D 1.532(4) . ?
C02C H02V 0.9500 . ?
C02C C01R 1.396(5) . ?
C02D C01Z 1.563(4) . ?
C01F H01A 0.9900 . ?
C01F H01B 0.9900 . ?
C01F C01G 1.522(4) . ?
C01G H01G 1.0000 . ?
C01G C01Z 1.532(4) . ?
C01L H01L 1.0000 . ?
C01L C02Q 1.535(4) . ?
C01N H01N 0.9500 . ?
C01N C01R 1.381(4) . ?
C02Q H02W 0.9900 . ?
C02Q H02X 0.9900 . ?
C01R H01R 0.9500 . ?
C01S H01S 1.0000 . ?
C02T H02Y 0.9800 . ?
C02T H 0.9800 . ?
C02T HA 0.9800 . ?
C02U H02Z 0.9800 . ?
C02U HB 0.9800 . ?
C02U HC 0.9800 . ?
C01Z H01Z 1.0000 . ?
O007 C02L 1.437(3) . ?
O007 C01P 1.448(4) . ?
O10 C035 1.449(6) . ?
O10 C01Q 1.332(5) . ?
O00E C01J 1.360(4) . ?
O00E C02P 1.429(4) . ?
O00L C034 1.449(5) . ?
O00L C02G 1.334(4) . ?
O00S C02G 1.199(5) . ?
O00V H00V 0.8400 . ?
O00V C01M 1.418(5) . ?
O00Y C01Q 1.199(6) . ?
N00O C018 1.475(3) . ?
N00O C01H 1.465(3) . ?
N00O C01U 1.462(4) . ?
C012 C016 1.388(4) . ?
C012 C018 1.509(4) . ?
C012 C01J 1.407(4) . ?
C016 C01I 1.506(4) . ?
C016 C01K 1.403(4) . ?
C018 H018 1.0000 . ?
C018 C01M 1.526(4) . ?
C023 C02G 1.516(4) . ?
C023 C02L 1.565(4) . ?
C023 C01Q 1.540(4) . ?
C023 C02R 1.548(4) . ?
C024 H024 0.9500 . ?
C024 C01K 1.387(5) . ?
C024 C01Y 1.382(5) . ?
C034 H03G 0.9800 . ?
C034 H03H 0.9800 . ?
C034 H03I 0.9800 . ?
C035 H03J 0.9800 . ?
C035 H03K 0.9800 . ?
C035 H03L 0.9800 . ?
C01H H01D 0.9900 . ?
C01H H01E 0.9900 . ?
C01H C01P 1.522(4) . ?
C01I H01F 0.9900 . ?
C01I H01H 0.9900 . ?
C01I C01U 1.530(4) . ?
C01J C01Y 1.394(4) . ?
C01K H01K 0.9500 . ?
C02L H02 1.0000 . ?
C02L C01U 1.528(4) . ?
C01M H01I 0.9900 . ?
C01M H01J 0.9900 . ?
C01P H01P 1.0000 . ?
C01P C02R 1.524(4) . ?
C02P H1 0.9800 . ?
C02P HD 0.9800 . ?
C02P HE 0.9800 . ?
C02R H2 0.9900 . ?
C02R HF 0.9900 . ?
C01U H01U 1.0000 . ?
C01Y H01Y 0.9500 . ?
O13 C037 1.445(5) . ?
O13 C01O 1.340(4) . ?
O14 C032 1.418(4) . ?
O14 C02E 1.365(5) . ?
O15 C013 1.333(3) . ?
O15 C030 1.446(4) . ?
O00B C021 1.438(4) . ?
O00B C01X 1.432(3) . ?
O00H H00H 0.8400 . ?
O00H C01W 1.420(4) . ?
O00I C013 1.194(4) . ?
O00K C01O 1.204(4) . ?
N00U C019 1.482(4) . ?
N00U C02K 1.465(4) . ?
N00U C02O 1.469(3) . ?
C013 C022 1.531(4) . ?
C019 H019 1.0000 . ?
C019 C01V 1.511(4) . ?
C019 C01W 1.524(4) . ?
C021 H021 1.0000 . ?
C021 C029 1.540(4) . ?
C021 C02O 1.524(4) . ?
C022 C029 1.549(4) . ?
C022 C01O 1.517(4) . ?
C022 C01X 1.553(4) . ?
C029 H3 0.9900 . ?
C029 HG 0.9900 . ?
C030 H03M 0.9800 . ?
C030 H03N 0.9800 . ?
C030 H03O 0.9800 . ?
C032 H03P 0.9800 . ?
C032 H03Q 0.9800 . ?
C032 H03R 0.9800 . ?
C037 H03S 0.9800 . ?
C037 H03T 0.9800 . ?
C037 H03U 0.9800 . ?
C02A C02N 1.506(5) . ?
C02A C01V 1.388(5) . ?
C02A C02W 1.404(4) . ?
C02E C01V 1.403(4) . ?
C02E C02Y 1.391(5) . ?
C02K H4 1.0000 . ?
C02K C02N 1.527(4) . ?
C02K C01X 1.529(4) . ?
C02N H5 0.9900 . ?
C02N HH 0.9900 . ?
C02O H6 0.9900 . ?
C02O HI 0.9900 . ?
C01W H01M 0.9900 . ?
C01W H01O 0.9900 . ?
C02W H7 0.9500 . ?
C02W C02Z 1.382(7) . ?
C01X H01X 1.0000 . ?
C02Y H8 0.9500 . ?
C02Y C02Z 1.381(8) . ?
C02Z H9 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 C036 H03V 109.8 . . ?
Cl1 C036 H03W 109.8 . . ?
Cl2 C036 Cl1 109.5(4) . . ?
Cl2 C036 H03V 109.8 . . ?
Cl2 C036 H03W 109.8 . . ?
H03V C036 H03W 108.2 . . ?
C02H O003 C027 102.1(2) . . ?
C01T O009 C02V 117.8(3) . . ?
C01D O11 C031 116.2(3) . . ?
C01E O00C C02X 115.3(3) . . ?
C02S O00J H00J 109.5 . . ?
C017 N00M C020 110.5(2) . . ?
C017 N00M C01C 117.1(2) . . ?
C020 N00M C01C 110.1(2) . . ?
C01T C014 C01C 119.0(3) . . ?
C00Z C014 C01C 122.1(2) . . ?
C00Z C014 C01T 118.9(3) . . ?
N00M C017 H017 107.4 . . ?
N00M C017 C02H 109.1(2) . . ?
N00M C017 C02M 110.6(2) . . ?
C02H C017 H017 107.4 . . ?
C02M C017 H017 107.4 . . ?
C02M C017 C02H 114.6(2) . . ?
N00M C020 H02A 109.9 . . ?
N00M C020 H02B 109.9 . . ?
N00M C020 C027 109.1(2) . . ?
H02A C020 H02B 108.3 . . ?
C027 C020 H02A 109.9 . . ?
C027 C020 H02B 109.9 . . ?
C02I C025 H025 120.3 . . ?
C02I C025 C00Z 119.4(3) . . ?
C00Z C025 H025 120.3 . . ?
O003 C027 C020 108.9(2) . . ?
O003 C027 H027 110.8 . . ?
O003 C027 C02B 104.2(2) . . ?
C020 C027 H027 110.8 . . ?
C020 C027 C02B 111.2(2) . . ?
C02B C027 H027 110.8 . . ?
O11 C031 H03A 109.5 . . ?
O11 C031 H03B 109.5 . . ?
O11 C031 H03C 109.5 . . ?
H03A C031 H03B 109.5 . . ?
H03A C031 H03C 109.5 . . ?
H03B C031 H03C 109.5 . . ?
C027 C02B H02C 111.1 . . ?
C027 C02B H02D 111.1 . . ?
C027 C02B C02F 103.3(2) . . ?
H02C C02B H02D 109.1 . . ?
C02F C02B H02C 111.1 . . ?
C02F C02B H02D 111.1 . . ?
N00M C01C C014 114.1(2) . . ?
N00M C01C H01C 108.3 . . ?
N00M C01C C02S 106.1(2) . . ?
C014 C01C H01C 108.3 . . ?
C014 C01C C02S 111.7(2) . . ?
C02S C01C H01C 108.3 . . ?
O11 C01D C02F 110.5(3) . . ?
O00D C01D O11 123.8(3) . . ?
O00D C01D C02F 125.7(3) . . ?
O008 C01E O00C 124.2(3) . . ?
O008 C01E C02F 125.9(3) . . ?
O00C C01E C02F 109.8(2) . . ?
C02B C02F C02H 102.5(2) . . ?
C01D C02F C02B 111.6(2) . . ?
C01D C02F C02H 107.6(2) . . ?
C01E C02F C02B 113.6(2) . . ?
C01E C02F C01D 106.4(2) . . ?
C01E C02F C02H 115.1(2) . . ?
O003 C02H C017 107.6(2) . . ?
O003 C02H C02F 100.7(2) . . ?
O003 C02H H02H 110.3 . . ?
C017 C02H C02F 117.2(2) . . ?
C017 C02H H02H 110.3 . . ?
C02F C02H H02H 110.3 . . ?
C025 C02I H02I 119.4 . . ?
C025 C02I C02J 121.2(3) . . ?
C02J C02I H02I 119.4 . . ?
C02I C02J H02J 120.4 . . ?
C02I C02J C01T 119.1(3) . . ?
C01T C02J H02J 120.4 . . ?
C017 C02M H02E 109.7 . . ?
C017 C02M H02F 109.7 . . ?
H02E C02M H02F 108.2 . . ?
C00Z C02M C017 109.8(2) . . ?
C00Z C02M H02E 109.7 . . ?
C00Z C02M H02F 109.7 . . ?
O00J C02S C01C 112.8(3) . . ?
O00J C02S H02G 109.0 . . ?
O00J C02S H02K 109.0 . . ?
C01C C02S H02G 109.0 . . ?
C01C C02S H02K 109.0 . . ?
H02G C02S H02K 107.8 . . ?
O009 C01T C014 115.4(3) . . ?
O009 C01T C02J 123.8(3) . . ?
C02J C01T C014 120.8(3) . . ?
O009 C02V H02L 109.5 . . ?
O009 C02V H02M 109.5 . . ?
O009 C02V H02N 109.5 . . ?
H02L C02V H02M 109.5 . . ?
H02L C02V H02N 109.5 . . ?
H02M C02V H02N 109.5 . . ?
O00C C02X H02O 109.5 . . ?
O00C C02X H02P 109.5 . . ?
O00C C02X H02Q 109.5 . . ?
H02O C02X H02P 109.5 . . ?
H02O C02X H02Q 109.5 . . ?
H02P C02X H02Q 109.5 . . ?
C014 C00Z C025 120.5(3) . . ?
C014 C00Z C02M 118.9(2) . . ?
C025 C00Z C02M 120.6(3) . . ?
C011 O005 C02T 117.2(2) . . ?
C01A O006 C02U 115.1(2) . . ?
C01B O12 C033 115.2(3) . . ?
C01Z O00A C01S 101.9(2) . . ?
C02Q O00F H00F 109.5 . . ?
C026 N00N C01L 109.9(2) . . ?
C01G N00N C026 110.6(2) . . ?
C01G N00N C01L 117.3(2) . . ?
C015 C010 C01F 119.0(2) . . ?
C015 C010 C01N 120.4(3) . . ?
C01N C010 C01F 120.6(3) . . ?
O005 C011 C015 115.7(2) . . ?
O005 C011 C02C 123.2(2) . . ?
C02C C011 C015 121.1(3) . . ?
C010 C015 C011 118.6(2) . . ?
C010 C015 C01L 122.1(2) . . ?
C011 C015 C01L 119.3(2) . . ?
N00N C026 H02R 109.7 . . ?
N00N C026 H02S 109.7 . . ?
N00N C026 C01S 109.9(2) . . ?
H02R C026 H02S 108.2 . . ?
C01S C026 H02R 109.7 . . ?
C01S C026 H02S 109.7 . . ?
H02T C028 H02U 109.1 . . ?
C02D C028 H02T 111.2 . . ?
C02D C028 H02U 111.2 . . ?
C01S C028 H02T 111.2 . . ?
C01S C028 H02U 111.2 . . ?
C01S C028 C02D 102.7(2) . . ?
O12 C033 H03D 109.5 . . ?
O12 C033 H03E 109.5 . . ?
O12 C033 H03F 109.5 . . ?
H03D C033 H03E 109.5 . . ?
H03D C033 H03F 109.5 . . ?
H03E C033 H03F 109.5 . . ?
O004 C01A O006 123.4(3) . . ?
O004 C01A C02D 126.3(3) . . ?
O006 C01A C02D 110.2(2) . . ?
O12 C01B C02D 109.9(3) . . ?
O00G C01B O12 124.2(3) . . ?
O00G C01B C02D 125.9(3) . . ?
C011 C02C H02V 120.4 . . ?
C011 C02C C01R 119.1(3) . . ?
C01R C02C H02V 120.4 . . ?
C028 C02D C01Z 102.8(2) . . ?
C01A C02D C028 112.5(2) . . ?
C01A C02D C01B 106.6(2) . . ?
C01A C02D C01Z 116.0(2) . . ?
C01B C02D C028 110.5(2) . . ?
C01B C02D C01Z 108.4(2) . . ?
C010 C01F H01A 109.7 . . ?
C010 C01F H01B 109.7 . . ?
C010 C01F C01G 109.8(2) . . ?
H01A C01F H01B 108.2 . . ?
C01G C01F H01A 109.7 . . ?
C01G C01F H01B 109.7 . . ?
N00N C01G C01F 109.8(2) . . ?
N00N C01G H01G 107.8 . . ?
N00N C01G C01Z 108.8(2) . . ?
C01F C01G H01G 107.8 . . ?
C01F C01G C01Z 114.8(2) . . ?
C01Z C01G H01G 107.8 . . ?
N00N C01L C015 114.0(2) . . ?
N00N C01L H01L 108.1 . . ?
N00N C01L C02Q 106.0(2) . . ?
C015 C01L H01L 108.1 . . ?
C015 C01L C02Q 112.3(2) . . ?
C02Q C01L H01L 108.1 . . ?
C010 C01N H01N 119.9 . . ?
C01R C01N C010 120.3(3) . . ?
C01R C01N H01N 119.9 . . ?
O00F C02Q C01L 112.5(2) . . ?
O00F C02Q H02W 109.1 . . ?
O00F C02Q H02X 109.1 . . ?
C01L C02Q H02W 109.1 . . ?
C01L C02Q H02X 109.1 . . ?
H02W C02Q H02X 107.8 . . ?
C02C C01R H01R 119.7 . . ?
C01N C01R C02C 120.5(3) . . ?
C01N C01R H01R 119.7 . . ?
O00A C01S C026 109.2(2) . . ?
O00A C01S C028 103.9(2) . . ?
O00A C01S H01S 110.5 . . ?
C026 C01S C028 112.0(2) . . ?
C026 C01S H01S 110.5 . . ?
C028 C01S H01S 110.5 . . ?
O005 C02T H02Y 109.5 . . ?
O005 C02T H 109.5 . . ?
O005 C02T HA 109.5 . . ?
H02Y C02T H 109.5 . . ?
H02Y C02T HA 109.5 . . ?
H C02T HA 109.5 . . ?
O006 C02U H02Z 109.5 . . ?
O006 C02U HB 109.5 . . ?
O006 C02U HC 109.5 . . ?
H02Z C02U HB 109.5 . . ?
H02Z C02U HC 109.5 . . ?
HB C02U HC 109.5 . . ?
O00A C01Z C02D 101.1(2) . . ?
O00A C01Z C01G 108.0(2) . . ?
O00A C01Z H01Z 110.0 . . ?
C02D C01Z H01Z 110.0 . . ?
C01G C01Z C02D 117.3(2) . . ?
C01G C01Z H01Z 110.0 . . ?
C02L O007 C01P 102.4(2) . . ?
C01Q O10 C035 116.5(4) . . ?
C01J O00E C02P 117.7(3) . . ?
C02G O00L C034 116.7(3) . . ?
C01M O00V H00V 109.5 . . ?
C01H N00O C018 110.3(2) . . ?
C01U N00O C018 117.4(2) . . ?
C01U N00O C01H 110.8(2) . . ?
C016 C012 C018 122.3(2) . . ?
C016 C012 C01J 119.5(3) . . ?
C01J C012 C018 118.3(3) . . ?
C012 C016 C01I 118.4(2) . . ?
C012 C016 C01K 120.2(3) . . ?
C01K C016 C01I 121.3(3) . . ?
N00O C018 C012 114.2(2) . . ?
N00O C018 H018 108.2 . . ?
N00O C018 C01M 107.2(2) . . ?
C012 C018 H018 108.2 . . ?
C012 C018 C01M 110.8(2) . . ?
C01M C018 H018 108.2 . . ?
C02G C023 C02L 115.6(2) . . ?
C02G C023 C01Q 106.6(2) . . ?
C02G C023 C02R 114.0(3) . . ?
C01Q C023 C02L 108.2(3) . . ?
C01Q C023 C02R 110.0(3) . . ?
C02R C023 C02L 102.3(2) . . ?
C01K C024 H024 119.4 . . ?
C01Y C024 H024 119.4 . . ?
C01Y C024 C01K 121.2(3) . . ?
O00L C034 H03G 109.5 . . ?
O00L C034 H03H 109.5 . . ?
O00L C034 H03I 109.5 . . ?
H03G C034 H03H 109.5 . . ?
H03G C034 H03I 109.5 . . ?
H03H C034 H03I 109.5 . . ?
O10 C035 H03J 109.5 . . ?
O10 C035 H03K 109.5 . . ?
O10 C035 H03L 109.5 . . ?
H03J C035 H03K 109.5 . . ?
H03J C035 H03L 109.5 . . ?
H03K C035 H03L 109.5 . . ?
O00L C02G C023 109.8(3) . . ?
O00S C02G O00L 124.0(3) . . ?
O00S C02G C023 126.2(3) . . ?
N00O C01H H01D 109.8 . . ?
N00O C01H H01E 109.8 . . ?
N00O C01H C01P 109.5(2) . . ?
H01D C01H H01E 108.2 . . ?
C01P C01H H01D 109.8 . . ?
C01P C01H H01E 109.8 . . ?
C016 C01I H01F 109.9 . . ?
C016 C01I H01H 109.9 . . ?
C016 C01I C01U 109.0(2) . . ?
H01F C01I H01H 108.3 . . ?
C01U C01I H01F 109.9 . . ?
C01U C01I H01H 109.9 . . ?
O00E C01J C012 115.5(3) . . ?
O00E C01J C01Y 124.3(3) . . ?
C01Y C01J C012 120.3(3) . . ?
C016 C01K H01K 120.3 . . ?
C024 C01K C016 119.4(3) . . ?
C024 C01K H01K 120.3 . . ?
O007 C02L C023 100.7(2) . . ?
O007 C02L H02 110.1 . . ?
O007 C02L C01U 107.6(2) . . ?
C023 C02L H02 110.1 . . ?
C01U C02L C023 117.8(2) . . ?
C01U C02L H02 110.1 . . ?
O00V C01M C018 111.1(3) . . ?
O00V C01M H01I 109.4 . . ?
O00V C01M H01J 109.4 . . ?
C018 C01M H01I 109.4 . . ?
C018 C01M H01J 109.4 . . ?
H01I C01M H01J 108.0 . . ?
O007 C01P C01H 108.6(2) . . ?
O007 C01P H01P 110.8 . . ?
O007 C01P C02R 103.7(2) . . ?
C01H C01P H01P 110.8 . . ?
C01H C01P C02R 111.9(3) . . ?
C02R C01P H01P 110.8 . . ?
O00E C02P H1 109.5 . . ?
O00E C02P HD 109.5 . . ?
O00E C02P HE 109.5 . . ?
H1 C02P HD 109.5 . . ?
H1 C02P HE 109.5 . . ?
HD C02P HE 109.5 . . ?
O10 C01Q C023 109.6(4) . . ?
O00Y C01Q O10 124.6(3) . . ?
O00Y C01Q C023 125.8(3) . . ?
C023 C02R H2 111.0 . . ?
C023 C02R HF 111.0 . . ?
C01P C02R C023 103.6(3) . . ?
C01P C02R H2 111.0 . . ?
C01P C02R HF 111.0 . . ?
H2 C02R HF 109.0 . . ?
N00O C01U C01I 109.8(2) . . ?
N00O C01U C02L 108.8(2) . . ?
N00O C01U H01U 107.4 . . ?
C01I C01U H01U 107.4 . . ?
C02L C01U C01I 115.7(2) . . ?
C02L C01U H01U 107.4 . . ?
C024 C01Y C01J 119.5(3) . . ?
C024 C01Y H01Y 120.3 . . ?
C01J C01Y H01Y 120.3 . . ?
C01O O13 C037 116.2(3) . . ?
C02E O14 C032 117.2(3) . . ?
C013 O15 C030 116.5(3) . . ?
C01X O00B C021 102.6(2) . . ?
C01W O00H H00H 109.5 . . ?
C02K N00U C019 116.5(2) . . ?
C02K N00U C02O 111.0(2) . . ?
C02O N00U C019 109.5(2) . . ?
O15 C013 C022 109.6(2) . . ?
O00I C013 O15 124.1(3) . . ?
O00I C013 C022 126.2(3) . . ?
N00U C019 H019 107.7 . . ?
N00U C019 C01V 114.1(3) . . ?
N00U C019 C01W 107.5(2) . . ?
C01V C019 H019 107.7 . . ?
C01V C019 C01W 111.7(2) . . ?
C01W C019 H019 107.7 . . ?
O00B C021 H021 110.6 . . ?
O00B C021 C029 103.8(2) . . ?
O00B C021 C02O 108.8(2) . . ?
C029 C021 H021 110.6 . . ?
C02O C021 H021 110.6 . . ?
C02O C021 C029 112.2(2) . . ?
C013 C022 C029 109.5(2) . . ?
C013 C022 C01X 108.4(2) . . ?
C029 C022 C01X 102.7(2) . . ?
C01O C022 C013 107.0(2) . . ?
C01O C022 C029 113.7(2) . . ?
C01O C022 C01X 115.4(2) . . ?
C021 C029 C022 102.8(2) . . ?
C021 C029 H3 111.2 . . ?
C021 C029 HG 111.2 . . ?
C022 C029 H3 111.2 . . ?
C022 C029 HG 111.2 . . ?
H3 C029 HG 109.1 . . ?
O15 C030 H03M 109.5 . . ?
O15 C030 H03N 109.5 . . ?
O15 C030 H03O 109.5 . . ?
H03M C030 H03N 109.5 . . ?
H03M C030 H03O 109.5 . . ?
H03N C030 H03O 109.5 . . ?
O14 C032 H03P 109.5 . . ?
O14 C032 H03Q 109.5 . . ?
O14 C032 H03R 109.5 . . ?
H03P C032 H03Q 109.5 . . ?
H03P C032 H03R 109.5 . . ?
H03Q C032 H03R 109.5 . . ?
O13 C037 H03S 109.5 . . ?
O13 C037 H03T 109.5 . . ?
O13 C037 H03U 109.5 . . ?
H03S C037 H03T 109.5 . . ?
H03S C037 H03U 109.5 . . ?
H03T C037 H03U 109.5 . . ?
C01V C02A C02N 117.8(3) . . ?
C01V C02A C02W 119.9(4) . . ?
C02W C02A C02N 122.2(4) . . ?
O14 C02E C01V 115.2(3) . . ?
O14 C02E C02Y 124.0(3) . . ?
C02Y C02E C01V 120.8(4) . . ?
N00U C02K H4 107.3 . . ?
N00U C02K C02N 108.9(2) . . ?
N00U C02K C01X 109.5(2) . . ?
C02N C02K H4 107.3 . . ?
C02N C02K C01X 116.3(3) . . ?
C01X C02K H4 107.3 . . ?
C02A C02N C02K 108.1(3) . . ?
C02A C02N H5 110.1 . . ?
C02A C02N HH 110.1 . . ?
C02K C02N H5 110.1 . . ?
C02K C02N HH 110.1 . . ?
H5 C02N HH 108.4 . . ?
O13 C01O C022 109.4(2) . . ?
O00K C01O O13 123.8(3) . . ?
O00K C01O C022 126.9(3) . . ?
N00U C02O C021 109.0(2) . . ?
N00U C02O H6 109.9 . . ?
N00U C02O HI 109.9 . . ?
C021 C02O H6 109.9 . . ?
C021 C02O HI 109.9 . . ?
H6 C02O HI 108.3 . . ?
C02A C01V C019 122.5(3) . . ?
C02A C01V C02E 119.2(3) . . ?
C02E C01V C019 118.3(3) . . ?
O00H C01W C019 111.6(3) . . ?
O00H C01W H01M 109.3 . . ?
O00H C01W H01O 109.3 . . ?
C019 C01W H01M 109.3 . . ?
C019 C01W H01O 109.3 . . ?
H01M C01W H01O 108.0 . . ?
C02A C02W H7 120.1 . . ?
C02Z C02W C02A 119.8(4) . . ?
C02Z C02W H7 120.1 . . ?
O00B C01X C022 100.9(2) . . ?
O00B C01X C02K 107.7(2) . . ?
O00B C01X H01X 110.0 . . ?
C022 C01X H01X 110.0 . . ?
C02K C01X C022 117.6(2) . . ?
C02K C01X H01X 110.0 . . ?
C02E C02Y H8 120.4 . . ?
C02Z C02Y C02E 119.3(4) . . ?
C02Z C02Y H8 120.4 . . ?
C02W C02Z H9 119.5 . . ?
C02Y C02Z C02W 121.0(3) . . ?
C02Y C02Z H9 119.5 . . ?

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
O003 C027 C02B C02F 22.3(3) . . . . ?
O008 C01E C02F C02B -12.4(4) . . . . ?
O008 C01E C02F C01D -135.6(3) . . . . ?
O008 C01E C02F C02H 105.4(3) . . . . ?
O11 C01D C02F C02B -50.5(3) . . . . ?
O11 C01D C02F C01E 74.0(3) . . . . ?
O11 C01D C02F C02H -162.2(2) . . . . ?
O00C C01E C02F C02B 167.1(2) . . . . ?
O00C C01E C02F C01D 43.9(3) . . . . ?
O00C C01E C02F C02H -75.2(3) . . . . ?
O00D C01D C02F C02B 130.2(3) . . . . ?
O00D C01D C02F C01E -105.3(3) . . . . ?
O00D C01D C02F C02H 18.6(4) . . . . ?
N00M C017 C02H O003 64.6(3) . . . . ?
N00M C017 C02H C02F -47.8(3) . . . . ?
N00M C017 C02M C00Z -58.6(3) . . . . ?
N00M C020 C027 O003 -63.1(3) . . . . ?
N00M C020 C027 C02B 51.1(3) . . . . ?
N00M C01C C02S O00J 65.4(3) . . . . ?
C014 C01C C02S O00J -59.5(3) . . . . ?
C017 N00M C020 C027 53.0(3) . . . . ?
C017 N00M C01C C014 -16.5(3) . . . . ?
C017 N00M C01C C02S -139.9(2) . . . . ?
C017 C02M C00Z C014 31.5(3) . . . . ?
C017 C02M C00Z C025 -147.6(3) . . . . ?
C020 N00M C017 C02H -53.7(3) . . . . ?
C020 N00M C017 C02M 179.3(2) . . . . ?
C020 N00M C01C C014 -143.8(2) . . . . ?
C020 N00M C01C C02S 92.8(3) . . . . ?
C020 C027 C02B C02F -94.9(3) . . . . ?
C025 C02I C02J C01T 1.0(5) . . . . ?
C027 O003 C02H C017 -71.2(3) . . . . ?
C027 O003 C02H C02F 52.0(2) . . . . ?
C027 C02B C02F C01D -106.3(2) . . . . ?
C027 C02B C02F C01E 133.3(2) . . . . ?
C027 C02B C02F C02H 8.5(3) . . . . ?
C031 O11 C01D O00D -3.2(5) . . . . ?
C031 O11 C01D C02F 177.6(3) . . . . ?
C02B C02F C02H O003 -36.6(2) . . . . ?
C02B C02F C02H C017 79.7(3) . . . . ?
C01C N00M C017 C02H 179.1(2) . . . . ?
C01C N00M C017 C02M 52.2(3) . . . . ?
C01C N00M C020 C027 -176.1(2) . . . . ?
C01C C014 C01T O009 -1.4(4) . . . . ?
C01C C014 C01T C02J 177.7(3) . . . . ?
C01C C014 C00Z C025 -177.3(3) . . . . ?
C01C C014 C00Z C02M 3.7(4) . . . . ?
C01D C02F C02H O003 81.2(3) . . . . ?
C01D C02F C02H C017 -162.5(2) . . . . ?
C01E C02F C02H O003 -160.4(2) . . . . ?
C01E C02F C02H C017 -44.1(3) . . . . ?
C02H O003 C027 C020 71.3(3) . . . . ?
C02H O003 C027 C02B -47.4(2) . . . . ?
C02H C017 C02M C00Z 177.6(2) . . . . ?
C02I C025 C00Z C014 -0.8(4) . . . . ?
C02I C025 C00Z C02M 178.3(3) . . . . ?
C02I C02J C01T O009 179.0(3) . . . . ?
C02I C02J C01T C014 0.0(5) . . . . ?
C02M C017 C02H O003 -170.8(2) . . . . ?
C02M C017 C02H C02F 76.8(3) . . . . ?
C01T C014 C01C N00M 168.4(2) . . . . ?
C01T C014 C01C C02S -71.3(3) . . . . ?
C01T C014 C00Z C025 1.7(4) . . . . ?
C01T C014 C00Z C02M -177.4(3) . . . . ?
C02V O009 C01T C014 175.1(3) . . . . ?
C02V O009 C01T C02J -4.0(4) . . . . ?
C02X O00C C01E O008 1.3(5) . . . . ?
C02X O00C C01E C02F -178.2(3) . . . . ?
C00Z C014 C01C N00M -12.6(4) . . . . ?
C00Z C014 C01C C02S 107.7(3) . . . . ?
C00Z C014 C01T O009 179.6(2) . . . . ?
C00Z C014 C01T C02J -1.3(4) . . . . ?
C00Z C025 C02I C02J -0.6(5) . . . . ?
O004 C01A C02D C028 -11.7(4) . . . . ?
O004 C01A C02D C01B -133.0(3) . . . . ?
O004 C01A C02D C01Z 106.2(3) . . . . ?
O005 C011 C015 C010 -179.7(2) . . . . ?
O005 C011 C015 C01L 0.1(4) . . . . ?
O005 C011 C02C C01R 178.8(3) . . . . ?
O006 C01A C02D C028 167.7(2) . . . . ?
O006 C01A C02D C01B 46.5(3) . . . . ?
O006 C01A C02D C01Z -74.3(3) . . . . ?
O12 C01B C02D C028 -59.5(3) . . . . ?
O12 C01B C02D C01A 63.1(3) . . . . ?
O12 C01B C02D C01Z -171.4(2) . . . . ?
O00G C01B C02D C028 121.1(3) . . . . ?
O00G C01B C02D C01A -116.3(3) . . . . ?
O00G C01B C02D C01Z 9.2(4) . . . . ?
N00N C026 C01S O00A -61.5(3) . . . . ?
N00N C026 C01S C028 53.0(3) . . . . ?
N00N C01G C01Z O00A 65.6(3) . . . . ?
N00N C01G C01Z C02D -47.7(3) . . . . ?
N00N C01L C02Q O00F 64.5(3) . . . . ?
C010 C015 C01L N00N -10.4(4) . . . . ?
C010 C015 C01L C02Q 110.1(3) . . . . ?
C010 C01F C01G N00N -59.2(3) . . . . ?
C010 C01F C01G C01Z 178.0(2) . . . . ?
C010 C01N C01R C02C 0.3(5) . . . . ?
C011 C015 C01L N00N 169.8(2) . . . . ?
C011 C015 C01L C02Q -69.7(3) . . . . ?
C011 C02C C01R C01N 0.5(5) . . . . ?
C015 C010 C01F C01G 32.8(3) . . . . ?
C015 C010 C01N C01R -1.1(4) . . . . ?
C015 C011 C02C C01R -0.4(4) . . . . ?
C015 C01L C02Q O00F -60.5(3) . . . . ?
C026 N00N C01G C01F -179.4(2) . . . . ?
C026 N00N C01G C01Z -53.1(3) . . . . ?
C026 N00N C01L C015 -146.0(2) . . . . ?
C026 N00N C01L C02Q 90.0(3) . . . . ?
C028 C02D C01Z O00A -34.3(3) . . . . ?
C028 C02D C01Z C01G 82.7(3) . . . . ?
C033 O12 C01B O00G 2.4(5) . . . . ?
C033 O12 C01B C02D -177.0(3) . . . . ?
C01A C02D C01Z O00A -157.4(2) . . . . ?
C01A C02D C01Z C01G -40.4(3) . . . . ?
C01B C02D C01Z O00A 82.7(3) . . . . ?
C01B C02D C01Z C01G -160.2(2) . . . . ?
C02C C011 C015 C010 -0.5(4) . . . . ?
C02C C011 C015 C01L 179.4(3) . . . . ?
C02D C028 C01S O00A 25.4(3) . . . . ?
C02D C028 C01S C026 -92.3(3) . . . . ?
C01F C010 C015 C011 -178.4(2) . . . . ?
C01F C010 C015 C01L 1.8(4) . . . . ?
C01F C010 C01N C01R 178.5(3) . . . . ?
C01F C01G C01Z O00A -171.1(2) . . . . ?
C01F C01G C01Z C02D 75.7(3) . . . . ?
C01G N00N C026 C01S 51.6(3) . . . . ?
C01G N00N C01L C015 -18.5(3) . . . . ?
C01G N00N C01L C02Q -142.5(2) . . . . ?
C01L N00N C026 C01S -177.3(2) . . . . ?
C01L N00N C01G C01F 53.4(3) . . . . ?
C01L N00N C01G C01Z 179.7(2) . . . . ?
C01N C010 C015 C011 1.2(4) . . . . ?
C01N C010 C015 C01L -178.6(2) . . . . ?
C01N C010 C01F C01G -146.8(3) . . . . ?
C01S O00A C01Z C02D 51.6(2) . . . . ?
C01S O00A C01Z C01G -72.0(3) . . . . ?
C01S C028 C02D C01A 130.6(2) . . . . ?
C01S C028 C02D C01B -110.3(2) . . . . ?
C01S C028 C02D C01Z 5.2(3) . . . . ?
C02T O005 C011 C015 173.4(2) . . . . ?
C02T O005 C011 C02C -5.9(4) . . . . ?
C02U O006 C01A O004 0.6(4) . . . . ?
C02U O006 C01A C02D -178.9(3) . . . . ?
C01Z O00A C01S C026 70.4(3) . . . . ?
C01Z O00A C01S C028 -49.2(2) . . . . ?
O007 C02L C01U N00O 65.0(3) . . . . ?
O007 C02L C01U C01I -170.8(2) . . . . ?
O007 C01P C02R C023 23.9(3) . . . . ?
O00E C01J C01Y C024 179.7(3) . . . . ?
N00O C018 C01M O00V 63.3(3) . . . . ?
N00O C01H C01P O007 -61.9(3) . . . . ?
N00O C01H C01P C02R 52.0(3) . . . . ?
C012 C016 C01I C01U 33.6(3) . . . . ?
C012 C016 C01K C024 -0.7(4) . . . . ?
C012 C018 C01M O00V -61.9(3) . . . . ?
C012 C01J C01Y C024 -0.3(4) . . . . ?
C016 C012 C018 N00O -16.3(4) . . . . ?
C016 C012 C018 C01M 104.8(3) . . . . ?
C016 C012 C01J O00E 179.2(2) . . . . ?
C016 C012 C01J C01Y -0.8(4) . . . . ?
C016 C01I C01U N00O -60.1(3) . . . . ?
C016 C01I C01U C02L 176.2(2) . . . . ?
C018 N00O C01H C01P -176.1(2) . . . . ?
C018 N00O C01U C01I 50.9(3) . . . . ?
C018 N00O C01U C02L 178.5(2) . . . . ?
C018 C012 C016 C01I 4.3(4) . . . . ?
C018 C012 C016 C01K -179.1(3) . . . . ?
C018 C012 C01J O00E -0.5(4) . . . . ?
C018 C012 C01J C01Y 179.6(3) . . . . ?
C023 C02L C01U N00O -47.8(3) . . . . ?
C023 C02L C01U C01I 76.4(3) . . . . ?
C034 O00L C02G O00S 0.5(5) . . . . ?
C034 O00L C02G C023 -178.9(3) . . . . ?
C035 O10 C01Q O00Y 2.5(5) . . . . ?
C035 O10 C01Q C023 -176.9(3) . . . . ?
C02G C023 C02L O007 -159.7(3) . . . . ?
C02G C023 C02L C01U -43.0(4) . . . . ?
C02G C023 C01Q O10 62.0(3) . . . . ?
C02G C023 C01Q O00Y -117.4(4) . . . . ?
C02G C023 C02R C01P 132.2(3) . . . . ?
C01H N00O C018 C012 -141.1(2) . . . . ?
C01H N00O C018 C01M 95.7(3) . . . . ?
C01H N00O C01U C01I 178.9(2) . . . . ?
C01H N00O C01U C02L -53.5(3) . . . . ?
C01H C01P C02R C023 -93.0(3) . . . . ?
C01I C016 C01K C024 175.8(3) . . . . ?
C01J C012 C016 C01I -175.3(2) . . . . ?
C01J C012 C016 C01K 1.3(4) . . . . ?
C01J C012 C018 N00O 163.3(2) . . . . ?
C01J C012 C018 C01M -75.6(3) . . . . ?
C01K C016 C01I C01U -142.9(3) . . . . ?
C01K C024 C01Y C01J 0.9(5) . . . . ?
C02L O007 C01P C01H 70.8(3) . . . . ?
C02L O007 C01P C02R -48.3(3) . . . . ?
C02L C023 C02G O00L -73.4(3) . . . . ?
C02L C023 C02G O00S 107.2(4) . . . . ?
C02L C023 C01Q O10 -173.1(3) . . . . ?
C02L C023 C01Q O00Y 7.5(4) . . . . ?
C02L C023 C02R C01P 6.7(3) . . . . ?
C01P O007 C02L C023 51.8(3) . . . . ?
C01P O007 C02L C01U -72.1(3) . . . . ?
C02P O00E C01J C012 -179.4(3) . . . . ?
C02P O00E C01J C01Y 0.6(4) . . . . ?
C01Q C023 C02G O00L 46.8(3) . . . . ?
C01Q C023 C02G O00S -132.6(3) . . . . ?
C01Q C023 C02L O007 81.0(3) . . . . ?
C01Q C023 C02L C01U -162.4(2) . . . . ?
C01Q C023 C02R C01P -108.1(3) . . . . ?
C02R C023 C02G O00L 168.4(2) . . . . ?
C02R C023 C02G O00S -11.0(4) . . . . ?
C02R C023 C02L O007 -35.1(3) . . . . ?
C02R C023 C02L C01U 81.5(3) . . . . ?
C02R C023 C01Q O10 -62.1(3) . . . . ?
C02R C023 C01Q O00Y 118.5(4) . . . . ?
C01U N00O C018 C012 -12.9(3) . . . . ?
C01U N00O C018 C01M -136.0(2) . . . . ?
C01U N00O C01H C01P 52.1(3) . . . . ?
C01Y C024 C01K C016 -0.4(5) . . . . ?
O14 C02E C01V C019 2.4(4) . . . . ?
O14 C02E C01V C02A 179.8(3) . . . . ?
O14 C02E C02Y C02Z 180.0(4) . . . . ?
O15 C013 C022 C029 -70.0(3) . . . . ?
O15 C013 C022 C01O 53.6(3) . . . . ?
O15 C013 C022 C01X 178.7(3) . . . . ?
O00B C021 C029 C022 23.0(3) . . . . ?
O00B C021 C02O N00U -62.5(3) . . . . ?
O00I C013 C022 C029 109.1(3) . . . . ?
O00I C013 C022 C01O -127.3(3) . . . . ?
O00I C013 C022 C01X -2.2(4) . . . . ?
N00U C019 C01V C02A -13.9(4) . . . . ?
N00U C019 C01V C02E 163.5(3) . . . . ?
N00U C019 C01W O00H 58.6(3) . . . . ?
N00U C02K C02N C02A -63.7(3) . . . . ?
N00U C02K C01X O00B 63.6(3) . . . . ?
N00U C02K C01X C022 -49.4(3) . . . . ?
C013 C022 C029 C021 -107.4(2) . . . . ?
C013 C022 C01O O13 49.2(3) . . . . ?
C013 C022 C01O O00K -131.7(4) . . . . ?
C013 C022 C01X O00B 80.0(3) . . . . ?
C013 C022 C01X C02K -163.3(2) . . . . ?
C019 N00U C02K C02N 53.3(3) . . . . ?
C019 N00U C02K C01X -178.6(2) . . . . ?
C019 N00U C02O C021 -178.4(2) . . . . ?
C021 O00B C01X C022 52.2(2) . . . . ?
C021 O00B C01X C02K -71.6(2) . . . . ?
C029 C021 C02O N00U 51.7(3) . . . . ?
C029 C022 C01O O13 170.3(3) . . . . ?
C029 C022 C01O O00K -10.7(5) . . . . ?
C029 C022 C01X O00B -35.9(3) . . . . ?
C029 C022 C01X C02K 80.9(3) . . . . ?
C030 O15 C013 O00I 1.9(5) . . . . ?
C030 O15 C013 C022 -179.0(3) . . . . ?
C032 O14 C02E C01V -173.3(3) . . . . ?
C032 O14 C02E C02Y 5.8(5) . . . . ?
C037 O13 C01O O00K 3.1(7) . . . . ?
C037 O13 C01O C022 -177.8(5) . . . . ?
C02A C02W C02Z C02Y 0.7(7) . . . . ?
C02E C02Y C02Z C02W 0.2(6) . . . . ?
C02K N00U C019 C01V -14.7(3) . . . . ?
C02K N00U C019 C01W -139.2(2) . . . . ?
C02K N00U C02O C021 51.6(3) . . . . ?
C02N C02A C01V C019 0.7(4) . . . . ?
C02N C02A C01V C02E -176.6(3) . . . . ?
C02N C02A C02W C02Z 175.8(4) . . . . ?
C02N C02K C01X O00B -172.5(2) . . . . ?
C02N C02K C01X C022 74.5(3) . . . . ?
C01O C022 C029 C021 133.0(3) . . . . ?
C01O C022 C01X O00B -160.1(2) . . . . ?
C01O C022 C01X C02K -43.3(4) . . . . ?
C02O N00U C019 C01V -141.6(3) . . . . ?
C02O N00U C019 C01W 93.9(3) . . . . ?
C02O N00U C02K C02N 179.4(2) . . . . ?
C02O N00U C02K C01X -52.4(3) . . . . ?
C02O C021 C029 C022 -94.3(3) . . . . ?
C01V C019 C01W O00H -67.4(3) . . . . ?
C01V C02A C02N C02K 37.6(4) . . . . ?
C01V C02A C02W C02Z -1.0(6) . . . . ?
C01V C02E C02Y C02Z -0.9(5) . . . . ?
C01W C019 C01V C02A 108.4(3) . . . . ?
C01W C019 C01V C02E -74.3(3) . . . . ?
C02W C02A C02N C02K -139.2(3) . . . . ?
C02W C02A C01V C019 177.6(3) . . . . ?
C02W C02A C01V C02E 0.3(5) . . . . ?
C01X O00B C021 C029 -47.8(2) . . . . ?
C01X O00B C021 C02O 71.8(3) . . . . ?
C01X C022 C029 C021 7.7(3) . . . . ?
C01X C022 C01O O13 -71.5(4) . . . . ?
C01X C022 C01O O00K 107.6(4) . . . . ?
C01X C02K C02N C02A 172.1(2) . . . . ?
C02Y C02E C01V C019 -176.8(3) . . . . ?
C02Y C02E C01V C02A 0.7(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.129 0.299 0.906 15.1 0.5 ?
2 0.129 0.799 0.094 15.1 0.5 ?
3 0.306 0.775 0.544 56.8 8.8 ?
4 0.406 0.267 -0.001 34.4 2.9 ?
5 0.594 0.767 0.001 34.4 2.8 ?
6 0.694 0.275 0.456 56.8 8.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.586
_oxdiff_exptl_absorpt_empirical_full_min 0.455
