#------------------------------------------------------------------------------
#$Date: 2026-05-23 00:34:50 +0200 (Sat 23 de May de 2026) $
#$Revision: 306071 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/20/7252012.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7252012
loop_
_publ_author_name
'Luo, Junyan'
'Xie, Yifei'
'Feng, Ying'
'Zhang, Baoxi'
'Gong, Ningbo'
'Lv, Yang'
_publ_section_title
;
 Crystal Engineering Improve the Dissolution Behavior of Oleanolic Acid
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D6CE00322B
_journal_year                    2026
_chemical_absolute_configuration ad
_chemical_formula_moiety
'2(C30 H48 O3), 2(C30 H47 O3), 2(C2 H6 O), C4 H12 N2'
_chemical_formula_sum            'C128 H214 N2 O14'
_chemical_formula_weight         2005.00
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2026-02-04
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-02-09 deposited with the CCDC.	2026-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                103.9340(10)
_cell_angle_beta                 97.2990(10)
_cell_angle_gamma                90.0900(10)
_cell_formula_units_Z            1
_cell_length_a                   7.24350(10)
_cell_length_b                   16.4567(2)
_cell_length_c                   25.0512(3)
_cell_measurement_reflns_used    55079
_cell_measurement_temperature    100.01(13)
_cell_measurement_theta_max      76.9100
_cell_measurement_theta_min      2.7610
_cell_volume                     2873.24(6)
_computing_cell_refinement       'CrysAlisPro 1.171.43.126a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.126a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.126a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00 -43.00   0.50    0.40    --  -49.98 -29.00  70.00  158
  2  ω    -37.00  23.00   0.50    0.40    --  -49.98  29.00-128.00  120
  3  ω     43.00 122.00   0.50    0.40    --   49.98  29.00-128.00  158
  4  ω   -169.00 -89.00   0.50    1.58    --  -97.00 -29.00  70.00  160
  5  ω     98.00 175.00   0.50    1.58    --  106.00  29.00-128.00  154
  6  ω     98.00 175.00   0.50    1.58    --  106.00  29.00-128.00  154
  7  ω    -93.00 -23.00   0.50    0.40    --  -49.98 125.00 -30.00  140
  8  ω    -22.00  23.00   0.50    0.40    --   49.98 -19.00 -60.00   90
  9  ω    -21.00  63.00   0.50    0.40    --   49.98 -57.00  60.00  168
 10  ω    -22.00  31.00   0.50    0.40    --   49.98 -29.00  70.00  106
 11  ω    -22.00  23.00   0.50    0.40    --   49.98 -19.00 -30.00   90
 12  ω    -22.00  23.00   0.50    0.40    --   49.98 -19.00  90.00   90
 13  ω   -166.00 -82.00   0.50    1.58    --  -97.00-125.00-180.00  168
 14  ω   -129.00 -35.00   0.50    1.58    --  -97.00 151.00 -12.65  188
 15  ω   -166.00 -82.00   0.50    1.58    --  -97.00-125.00-180.00  168
 16  ω   -111.00 -28.00   0.50    1.58    --  -97.00 125.00-150.00  166
 17  ω   -166.00 -95.00   0.50    1.58    --  -97.00-125.00  60.00  142
 18  ω    -55.00 -30.00   0.50    1.58    --  -97.00  57.00-150.00   50
 19  ω   -105.00 -38.00   0.50    1.58    --  -97.00 125.00  90.00  134
 20  ω   -105.00 -75.00   0.50    1.58    --  -97.00  77.00 150.00   60
 21  ω    -63.00 -26.00   0.50    1.58    --  -97.00  57.00  60.00   74
 22  ω   -110.00 -63.00   0.50    1.58    --  -97.00 125.00 -30.00   94
 23  ω   -110.00 -72.00   0.50    1.58    --  -97.00 125.00-180.00   76
 24  ω   -170.00 -90.00   0.50    1.58    --  -97.00 -19.00 -60.00  160
 25  ω   -122.00 -72.00   0.50    1.58    --  -97.00 140.00  80.40  100
 26  ω    -68.00 -30.00   0.50    1.58    --  -97.00 125.00 120.00   76
 27  ω   -165.00-135.00   0.50    1.58    --  -97.00-125.00  60.00   60
 28  ω   -167.00-135.00   0.50    1.58    --  -97.00 -38.00-120.00   64
 29  ω   -114.00 -89.00   0.50    1.58    --  -97.00 -38.00-120.00   50
 30  ω   -129.00-104.00   0.50    1.58    --  -97.00 151.00 -12.65   50
 31  ω   -160.00 -94.00   0.50    1.58    --  -97.00 -19.00 -30.00  132
 32  ω   -111.00 -55.00   0.50    1.58    --  -97.00 125.00 -60.00  112
 33  ω    -67.00 -25.00   0.50    1.58    --  -97.00  57.00 150.00   84
 34  ω   -163.00-113.00   0.50    1.58    --  -97.00 -56.00  37.59  100
 35  ω   -109.00 -84.00   0.50    1.58    --  -97.00 -56.00  37.59   50
 36  ω     53.00  81.00   0.50    1.58    --  106.00 -77.00 -90.00   56
 37  ω     34.00  99.00   0.50    1.58    --  106.00 -77.00 -60.00  130
 38  ω     35.00  62.00   0.50    1.58    --  106.00 -57.00-150.00   54
 39  ω     49.00  80.00   0.50    1.58    --  106.00 -99.00  90.00   62
 40  ω     80.00 106.00   0.50    1.58    --  106.00 -99.00-120.00   52
 41  ω     56.00 108.00   0.50    1.58    --  106.00-125.00  60.00  104
 42  ω     49.00  75.00   0.50    1.58    --  106.00 -99.00-120.00   52
 43  ω     44.00 104.00   0.50    1.58    --  106.00 -99.00-150.00  120
 44  ω     36.00  62.00   0.50    1.58    --  106.00 -57.00  30.00   52
 45  ω     35.00  63.00   0.50    1.58    --  106.00 -57.00-120.00   56
 46  ω     30.00  55.00   0.50    0.40    --   49.98  77.00-180.00   50
 47  ω    -21.00   9.00   0.50    0.40    --    8.00  98.00 -16.18   60
 48  ω    -12.00  22.00   0.50    0.40    --   16.00  95.00 109.29   68
 49  ω      1.00  26.00   0.50    0.40    --   28.00  92.00  22.28   50
 50  ω      9.00  34.00   0.50    0.40    --   36.00  91.00 -73.47   50
 51  ω    -40.00 -15.00   0.50    0.40    --  -40.00 -86.00 -13.37   50
 52  ω     29.00  55.00   0.50    0.40    --   49.98  77.00   0.00   52
 53  ω     78.00 104.00   0.50    0.40    --   49.98  77.00   0.00   52
 54  ω     30.00  56.00   0.50    0.40    --   49.98  77.00-150.00   52
 55  ω     30.00  56.00   0.50    0.40    --   49.98  77.00 120.00   52
 56  ω     30.00  56.00   0.50    0.40    --   49.98  77.00  60.00   52
 57  ω     33.00  66.00   0.50    0.40    --   52.00  78.00  89.67   66
 58  ω     34.00  68.00   0.50    0.40    --   52.00  77.00 -81.03   68
 59  ω     36.00  62.00   0.50    0.40    --   56.00  76.00 151.00   52
 60  ω     35.00  71.00   0.50    0.40    --   56.00  77.00-144.84   72
 61  ω     36.00  62.00   0.50    0.40    --   56.00  76.00 -55.21   52
 62  ω     70.00  96.00   0.50    0.40    --   60.00  78.00-124.26   52
 63  ω     43.00  69.00   0.50    0.40    --   60.00  74.00  25.22   52
 64  ω     39.00  65.00   0.50    0.40    --   60.00  78.00-124.26   52
 65  ω     40.00  66.00   0.50    0.40    --   60.00  76.00   4.46   52
 66  ω     44.00  70.00   0.50    0.40    --   64.00  77.00 -44.46   52
 67  ω     43.00  71.00   0.50    0.40    --   64.00  78.00 106.65   56
 68  ω     45.00  71.00   0.50    0.40    --   64.00  77.00 -23.66   52
 69  ω     90.00 135.00   0.50    0.40    --   64.00  78.00  34.94   90
 70  ω     44.00  83.00   0.50    0.40    --   64.00  78.00  34.94   78
 71  ω     43.00  68.00   0.50    0.40    --   64.00  78.00  68.89   50
 72  ω     44.00  70.00   0.50    0.40    --   64.00  78.00 161.25   52
 73  ω    -77.00 -51.00   0.50    0.40    --  -68.00 -68.00-173.40   52
 74  ω     48.00  79.00   0.50    0.40    --   68.00  76.00  86.78   62
 75  ω     48.00  74.00   0.50    0.40    --   68.00  77.00-102.37   52
 76  ω     49.00  75.00   0.50    0.40    --   68.00  76.00  -7.20   52
 77  ω    -80.00 -54.00   0.50    0.40    --  -72.00 -73.00-137.22   52
 78  ω    -81.00 -55.00   0.50    0.40    --  -72.00 -67.00 -67.42   52
 79  ω     52.00  78.00   0.50    0.40    --   72.00  76.00 -78.54   52
 80  ω     54.00  80.00   0.50    0.40    --   72.00  75.00  35.49   52
 81  ω     51.00  82.00   0.50    0.40    --   72.00  78.00-175.93   62
 82  ω     51.00  77.00   0.50    0.40    --   72.00  77.00 122.92   52
 83  ω     52.00  78.00   0.50    0.40    --   72.00  77.00 132.32   52
 84  ω     52.00  78.00   0.50    0.40    --   72.00  77.00 150.36   52
 85  ω    -83.00 -57.00   0.50    0.40    --  -76.00 -72.00  -2.70   52
 86  ω    -96.00 -61.00   0.50    1.58    --  -80.00 -73.00 -92.40   70
 87  ω    -89.00 -63.00   0.50    1.58    --  -80.00 -71.00-123.90   52
 88  ω    -86.00 -60.00   0.50    1.58    --  -80.00 -74.00 -57.00   52
 89  ω    -97.00 -61.00   0.50    1.58    --  -80.00 -72.00  31.06   72
 90  ω   -150.00-124.00   0.50    1.58    --  -84.00 -72.00  -9.61   52
 91  ω   -112.00 -68.00   0.50    1.58    --  -84.00 -65.00 129.57   88
 92  ω   -150.00-118.00   0.50    1.58    --  -84.00 -65.00 129.57   64
 93  ω   -115.00 -65.00   0.50    1.58    --  -84.00 -72.00 174.06  100
 94  ω   -152.00-126.00   0.50    1.58    --  -84.00 -72.00 174.06   52
 95  ω    -92.00 -66.00   0.50    1.58    --  -84.00 -72.00-154.86   52
 96  ω    -94.00 -69.00   0.50    1.58    --  -84.00 -63.00 -35.32   50
 97  ω    -95.00 -64.00   0.50    1.58    --  -84.00 -74.00-169.62   62
 98  ω   -154.00-127.00   0.50    1.58    --  -84.00 -74.00-169.62   54
 99  ω    -92.00 -66.00   0.50    1.58    --  -84.00 -75.00 125.67   52
100  ω    -91.00 -65.00   0.50    1.58    --  -84.00 -73.00-102.56   52
101  ω    -94.00 -68.00   0.50    1.58    --  -84.00 -66.00 151.17   52
102  ω    -91.00 -65.00   0.50    1.58    --  -84.00 -72.00   1.32   52
103  ω    -89.00 -64.00   0.50    1.58    --  -84.00 -74.00  99.01   50
104  ω   -144.00-118.00   0.50    1.58    --  -84.00 -74.00  99.01   52
105  ω    -89.00 -64.00   0.50    1.58    --  -84.00 -75.00-132.99   50
106  ω   -141.00-115.00   0.50    1.58    --  -84.00 -75.00-132.99   52
107  ω    -90.00 -65.00   0.50    1.58    --  -84.00 -72.00  -9.61   50
108  ω   -101.00 -71.00   0.50    1.58    --  -88.00 -67.00 -87.77   60
109  ω   -141.00-115.00   0.50    1.58    --  -88.00 -67.00 -87.77   52
110  ω    -94.00 -68.00   0.50    1.58    --  -88.00 -76.00-115.09   52
111  ω   -101.00 -69.00   0.50    1.58    --  -88.00 -72.00  84.09   64
112  ω    -94.00 -69.00   0.50    1.58    --  -88.00 -73.00 -25.79   50
113  ω   -154.00-125.00   0.50    1.58    --  -88.00 -72.00  84.09   58
114  ω   -132.00-106.00   0.50    1.58    --  -88.00 -73.00 -25.79   52
115  ω   -101.00 -68.00   0.50    1.58    --  -88.00 -74.00  38.48   66
116  ω    -94.00 -69.00   0.50    1.58    --  -88.00 -73.00 -74.00   50
117  ω   -148.00-104.00   0.50    1.58    --  -88.00 -73.00 -74.00   88
118  ω    -94.00 -69.00   0.50    1.58    --  -88.00 -73.00 -62.34   50
119  ω    -96.00 -69.00   0.50    1.58    --  -88.00 -75.00  70.86   54
120  ω   -158.00-126.00   0.50    1.58    --  -88.00 -75.00  70.86   64
121  ω    -98.00 -72.00   0.50    1.58    --  -92.00 -77.00 -43.72   52
122  ω   -164.00-138.00   0.50    1.58    --  -92.00 -77.00 -43.72   52
123  ω   -109.00 -72.00   0.50    1.58    --  -92.00 -78.00-126.24   74
124  ω   -163.00-114.00   0.50    1.58    --  -92.00 -78.00-126.24   98
125  ω   -104.00 -71.00   0.50    1.58    --  -92.00 -78.00  38.62   66
126  ω   -104.00 -71.00   0.50    1.58    --  -92.00 -77.00  67.73   66
127  ω   -162.00-136.00   0.50    1.58    --  -92.00 -77.00  67.73   52
128  ω   -146.00 -78.00   0.50    1.58    --  -97.00 -72.00 159.56  136
129  ω   -108.00 -80.00   0.50    1.58    --  -97.00 -71.00 123.44   56
130  ω   -168.00-121.00   0.50    1.58    --  -97.00 -71.00 123.44   94
131  ω   -103.00 -77.00   0.50    1.58    --  -97.00 -78.00-139.30   52
132  ω   -167.00-122.00   0.50    1.58    --  -97.00 -78.00-139.30   90
133  ω   -105.00 -80.00   0.50    1.58    --  -97.00 -69.00 -35.89   50
134  ω   -169.00-119.00   0.50    1.58    --  -97.00 -69.00 -35.89  100
135  ω   -131.00 -94.00   0.50    1.58    --  -97.00 -75.00-164.66   74
136  ω   -165.00-140.00   0.50    1.58    --  -97.00 -75.00-164.66   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0796156000
_diffrn_orient_matrix_UB_12      -0.0869262000
_diffrn_orient_matrix_UB_13      -0.0210292000
_diffrn_orient_matrix_UB_21      -0.1757422000
_diffrn_orient_matrix_UB_22      -0.0418238000
_diffrn_orient_matrix_UB_23      0.0118282000
_diffrn_orient_matrix_UB_31      -0.0938258000
_diffrn_orient_matrix_UB_32      -0.0027943000
_diffrn_orient_matrix_UB_33      -0.0591853000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            104638
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.070
_diffrn_reflns_theta_min         2.768
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.126a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_description       needle
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details
;
 Flack x determined using 7807 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1340
_refine_ls_number_reflns         21566
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1293P)²+2.0351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1942
_refine_ls_wR_factor_ref         0.1989
_reflns_Friedel_coverage         0.874
_reflns_Friedel_fraction_full    0.934
_reflns_Friedel_fraction_max     0.827
_reflns_number_gt                19373
_reflns_number_total             21566
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6ce00322b2.cif
_cod_data_source_block           qdgs-pq-21a_auto
_cod_database_code               7252012
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         CNO
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H3D-H4B
 2.1 with sigma of 0.001
3.a Riding coordinates:
 O3A(H3A), C31B(H31A)
3.b Ternary CH refined with riding coordinates:
 C3A(H3AA), C3B(H3B), C3C(H3C), C3D(H3DA), C5A(H5A), C5B(H5B), C5C(H5C),
 C5D(H5D), C9A(H9A), C9B(H9B), C9C(H9C), C9D(H9D), C18A(H18A), C18B(H18B),
 C18C(H18C), C18D(H18D)
3.c Secondary CH2 refined with riding coordinates:
 N1(H1E,H1F), N2(H2A,H2B), C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB),
 C1D(H1DA,H1DB), C2A(H2AA,H2AB), C2B(H2BA,H2BB), C2C(H2CA,H2CB), C2D(H2DA,H2DB),
  C6A(H6AA,H6AB), C6B(H6BA,H6BB), C6C(H6CA,H6CB), C6D(H6DA,H6DB), C7A(H7AA,
 H7AB), C7B(H7BA,H7BB), C7C(H7CA,H7CB), C7D(H7DA,H7DB), C11A(H11C,H11D),
 C11B(H11G,H11H), C11C(H11E,H11F), C11D(H11A,H11B), C15A(H15C,H15D), C15B(H15G,
 H15H), C15C(H15E,H15F), C15D(H15A,H15B), C16A(H16C,H16D), C16B(H16G,H16H),
 C16C(H16E,H16F), C16D(H16A,H16B), C19A(H19C,H19D), C19B(H19G,H19H), C19C(H19E,
 H19F), C19D(H19A,H19B), C21A(H21C,H21D), C21B(H21G,H21H), C21C(H21E,H21F),
 C21D(H21A,H21B), C22A(H22C,H22D), C22B(H22G,H22H), C22C(H22E,H22F), C22D(H22A,
 H22B), C31A(H31C,H31D), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B),
 C36(H36A,H36B)
3.d Aromatic/amide H refined with riding coordinates:
 C12A(H12A), C12B(H12B), C12C(H12C), C12D(H12D)
3.e Idealised Me refined as rotating group:
 C23A(H23D,H23E,H23F), C23B(H23J,H23K,H23L), C23C(H23G,H23H,H23I), C23D(H23A,
 H23B,H23C), C24A(H24D,H24E,H24F), C24B(H24J,H24K,H24L), C24C(H24G,H24H,H24I),
 C24D(H24A,H24B,H24C), C25A(H25D,H25E,H25F), C25B(H25J,H25K,H25L), C25C(H25G,
 H25H,H25I), C25D(H25A,H25B,H25C), C26A(H26D,H26E,H26F), C26B(H26J,H26K,H26L),
 C26C(H26G,H26H,H26I), C26D(H26A,H26B,H26C), C27A(H27D,H27E,H27F), C27B(H27J,
 H27K,H27L), C27C(H27G,H27H,H27I), C27D(H27A,H27B,H27C), C29A(H29D,H29E,H29F),
 C29B(H29J,H29K,H29L), C29C(H29G,H29H,H29I), C29D(H29A,H29B,H29C), C30A(H30D,
 H30E,H30F), C30B(H30J,H30K,H30L), C30C(H30G,H30H,H30I), C30D(H30A,H30B,H30C),
 C32A(H32D,H32E,H32F), C32B(H32A,H32B,H32C)
3.f Idealised tetrahedral OH refined as rotating group:
 O1A(H1A), O1B(H1B), O1C(H1C), O1D(H1D), O4B(H4B)
;
_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 2.648
_oxdiff_exptl_absorpt_empirical_full_min 0.652
loop_
_space_group_symop_operation_xyz
'x, y, z'
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
O1A O -1.0273(6) -0.2787(3) -0.41819(18) 0.0440(10) Uani 1 1 d . . . . .
H1A H -1.142201 -0.288221 -0.427692 0.066 Uiso 1 1 calc R U . . .
O1B O 0.2939(4) 0.2172(2) 0.04234(15) 0.0292(7) Uani 1 1 d . . . . .
H1B H 0.383881 0.206110 0.024001 0.044 Uiso 1 1 calc R U . . .
O1C O 1.7499(4) 0.7694(2) 0.95943(14) 0.0269(7) Uani 1 1 d . . . . .
H1C H 1.855558 0.780646 0.978085 0.040 Uiso 1 1 calc R U . . .
O1D O 0.9498(8) 1.2832(3) 1.4174(2) 0.0561(13) Uani 1 1 d . . . . .
H1D H 0.877283 1.290406 1.441618 0.084 Uiso 1 1 calc R U . . .
O2A O -0.4679(5) 0.1865(2) -0.03605(15) 0.0297(7) Uani 1 1 d . . . . .
O2B O 0.4060(6) 0.6207(3) 0.46098(18) 0.0467(10) Uani 1 1 d . . . . .
O2C O 1.8181(8) 0.3674(2) 0.50960(18) 0.0565(13) Uani 1 1 d . . . . .
O2D O 1.0564(4) 0.8014(2) 1.03840(14) 0.0275(7) Uani 1 1 d . . . . .
O3A O -0.2263(4) 0.2289(2) -0.06884(15) 0.0289(7) Uani 1 1 d . . . . .
H3A H -0.144235 0.215166 -0.053666 0.12(4) Uiso 1 1 d R . . . .
O3B O 0.6999(7) 0.6092(3) 0.4934(2) 0.0559(13) Uani 1 1 d . . . . .
O3C O 1.5594(8) 0.3752(3) 0.54917(19) 0.0570(13) Uani 1 1 d . . . . .
O3D O 1.3277(4) 0.7607(2) 1.07228(15) 0.0282(7) Uani 1 1 d . . . . .
H3D H 1.375(7) 0.782(4) 1.045(2) 0.08(3) Uiso 1 1 d D . . . .
O4A O -0.0455(5) 0.1542(2) -0.00067(16) 0.0334(8) Uiso 1 1 d . . . . .
H4A H 0.088(8) 0.169(3) 0.004(2) 0.022(13) Uiso 1 1 d . . . . .
O4B O 1.4532(5) 0.8342(2) 1.00462(17) 0.0361(8) Uani 1 1 d . . . . .
H4B H 1.557358 0.818038 0.995615 0.054 Uiso 1 1 calc DR U . . .
N1 N 0.9737(7) 0.5026(3) 0.4889(2) 0.0394(11) Uani 1 1 d . . . . .
H1E H 0.875839 0.532681 0.478789 0.047 Uiso 1 1 calc R U . . .
H1F H 0.927481 0.456111 0.496936 0.047 Uiso 1 1 calc R U . . .
N2 N 1.3689(6) 0.4851(3) 0.5072(2) 0.0361(10) Uani 1 1 d . . . . .
H2A H 1.407873 0.532322 0.498494 0.043 Uiso 1 1 calc R U . . .
H2B H 1.471321 0.457173 0.516797 0.043 Uiso 1 1 calc R U . . .
C1A C -1.0536(7) -0.1142(3) -0.2850(2) 0.0277(10) Uani 1 1 d . . . . .
H1AA H -1.113236 -0.116540 -0.251963 0.033 Uiso 1 1 calc R U . . .
H1AB H -1.110978 -0.068829 -0.300489 0.033 Uiso 1 1 calc R U . . .
C1B C 0.1968(6) 0.4063(3) 0.1520(2) 0.0219(9) Uani 1 1 d . . . . .
H1BA H 0.076570 0.427833 0.163296 0.026 Uiso 1 1 calc R U . . .
H1BB H 0.256634 0.449388 0.137712 0.026 Uiso 1 1 calc R U . . .
C1C C 1.5597(6) 0.5823(3) 0.84753(19) 0.0199(9) Uani 1 1 d . . . . .
H1CA H 1.428841 0.562419 0.834781 0.024 Uiso 1 1 calc R U . . .
H1CB H 1.626082 0.538057 0.862106 0.024 Uiso 1 1 calc R U . . .
C1D C 0.7485(8) 1.1092(3) 1.2946(2) 0.0315(11) Uani 1 1 d . . . . .
H1DA H 0.650744 1.111531 1.263564 0.038 Uiso 1 1 calc R U . . .
H1DB H 0.707321 1.067186 1.313305 0.038 Uiso 1 1 calc R U . . .
C2A C -1.0916(7) -0.1974(3) -0.3282(2) 0.0314(11) Uani 1 1 d . . . . .
H2AA H -1.046537 -0.243629 -0.311516 0.038 Uiso 1 1 calc R U . . .
H2AB H -1.227592 -0.206293 -0.339461 0.038 Uiso 1 1 calc R U . . .
C2B C 0.1593(6) 0.3264(3) 0.1054(2) 0.0247(9) Uani 1 1 d . . . . .
H2BA H 0.090183 0.284533 0.118336 0.030 Uiso 1 1 calc R U . . .
H2BB H 0.081303 0.339372 0.073228 0.030 Uiso 1 1 calc R U . . .
C2C C 1.5632(6) 0.6614(3) 0.8945(2) 0.0223(9) Uani 1 1 d . . . . .
H2CA H 1.485647 0.704012 0.881371 0.027 Uiso 1 1 calc R U . . .
H2CB H 1.509053 0.648062 0.925860 0.027 Uiso 1 1 calc R U . . .
C2D C 0.7710(9) 1.1954(3) 1.3359(3) 0.0399(13) Uani 1 1 d . . . . .
H2DA H 0.798152 1.238356 1.316079 0.048 Uiso 1 1 calc R U . . .
H2DB H 0.652104 1.209116 1.351135 0.048 Uiso 1 1 calc R U . . .
C3A C -0.9965(7) -0.1994(3) -0.3791(2) 0.0318(11) Uani 1 1 d . . . . .
H3AA H -1.052148 -0.155660 -0.397281 0.038 Uiso 1 1 calc R U . . .
C3B C 0.3418(6) 0.2900(3) 0.08743(19) 0.0224(9) Uani 1 1 d . . . . .
H3B H 0.405665 0.332271 0.072714 0.027 Uiso 1 1 calc R U . . .
C3C C 1.7594(6) 0.6970(3) 0.91438(19) 0.0222(9) Uani 1 1 d . . . . .
H3C H 1.832876 0.654228 0.929481 0.027 Uiso 1 1 calc R U . . .
C3D C 0.9234(9) 1.1987(3) 1.3829(2) 0.0377(12) Uani 1 1 d . . . . .
H3DA H 0.885180 1.161400 1.406027 0.045 Uiso 1 1 calc R U . . .
C4A C -0.7840(7) -0.1821(3) -0.3666(2) 0.0303(11) Uani 1 1 d . . . . .
C4B C 0.4768(6) 0.2691(3) 0.1344(2) 0.0240(9) Uani 1 1 d . . . . .
C4C C 1.8602(6) 0.7180(3) 0.8686(2) 0.0220(9) Uani 1 1 d . . . . .
C4D C 1.1135(9) 1.1724(3) 1.3659(2) 0.0355(12) Uani 1 1 d . . . . .
C5A C -0.7473(7) -0.0991(3) -0.31896(19) 0.0239(9) Uani 1 1 d . . . . .
H5A H -0.803584 -0.054226 -0.335947 0.029 Uiso 1 1 calc R U . . .
C5B C 0.5027(6) 0.3496(3) 0.18356(19) 0.0208(9) Uani 1 1 d . . . . .
H5B H 0.564223 0.391975 0.168305 0.025 Uiso 1 1 calc R U . . .
C5C C 1.8470(6) 0.6372(3) 0.81997(19) 0.0192(8) Uani 1 1 d . . . . .
H5C H 1.917987 0.594685 0.835983 0.023 Uiso 1 1 calc R U . . .
C5D C 1.0871(7) 1.0868(3) 1.3214(2) 0.0264(10) Uani 1 1 d . . . . .
H5D H 1.045844 1.045641 1.341383 0.032 Uiso 1 1 calc R U . . .
C6A C -0.5414(6) -0.0728(3) -0.3032(2) 0.0251(9) Uani 1 1 d . . . . .
H6AA H -0.479974 -0.081254 -0.337113 0.030 Uiso 1 1 calc R U . . .
H6AB H -0.479889 -0.108066 -0.279688 0.030 Uiso 1 1 calc R U . . .
C6B C 0.6405(6) 0.3406(3) 0.2333(2) 0.0222(9) Uani 1 1 d . . . . .
H6BA H 0.580291 0.307718 0.255004 0.027 Uiso 1 1 calc R U . . .
H6BB H 0.749779 0.309985 0.219970 0.027 Uiso 1 1 calc R U . . .
C6C C 1.9484(7) 0.6464(3) 0.7713(2) 0.0257(10) Uani 1 1 d . . . . .
H6CA H 1.872238 0.678865 0.748663 0.031 Uiso 1 1 calc R U . . .
H6CB H 2.068882 0.677175 0.785789 0.031 Uiso 1 1 calc R U . . .
C6D C 1.2668(7) 1.0540(3) 1.3014(2) 0.0278(10) Uani 1 1 d . . . . .
H6DA H 1.366179 1.061867 1.333380 0.033 Uiso 1 1 calc R U . . .
H6DB H 1.304583 1.085904 1.275520 0.033 Uiso 1 1 calc R U . . .
C7A C -0.5196(6) 0.0200(3) -0.27134(19) 0.0209(9) Uani 1 1 d . . . . .
H7AA H -0.565035 0.055068 -0.296999 0.025 Uiso 1 1 calc R U . . .
H7AB H -0.385581 0.034181 -0.259104 0.025 Uiso 1 1 calc R U . . .
C7B C 0.7044(6) 0.4264(3) 0.2704(2) 0.0230(9) Uani 1 1 d . . . . .
H7BA H 0.776680 0.456138 0.249479 0.028 Uiso 1 1 calc R U . . .
H7BB H 0.788987 0.418306 0.302834 0.028 Uiso 1 1 calc R U . . .
C7C C 1.9825(7) 0.5598(3) 0.7351(2) 0.0265(10) Uani 1 1 d . . . . .
H7CA H 2.068916 0.530195 0.757310 0.032 Uiso 1 1 calc R U . . .
H7CB H 2.044533 0.567271 0.703549 0.032 Uiso 1 1 calc R U . . .
C7D C 1.2436(6) 0.9610(3) 1.2720(2) 0.0227(9) Uani 1 1 d . . . . .
H7DA H 1.219564 0.929082 1.299353 0.027 Uiso 1 1 calc R U . . .
H7DB H 1.361955 0.941874 1.258048 0.027 Uiso 1 1 calc R U . . .
C8A C -0.6248(6) 0.0422(3) -0.22029(18) 0.0184(8) Uani 1 1 d . . . . .
C8B C 0.5456(6) 0.4820(3) 0.2913(2) 0.0228(9) Uani 1 1 d . . . . .
C8C C 1.8047(6) 0.5042(3) 0.71218(19) 0.0224(9) Uani 1 1 d . . . . .
C8D C 1.0852(6) 0.9407(3) 1.22320(19) 0.0195(8) Uani 1 1 d . . . . .
C9A C -0.8241(6) 0.0011(3) -0.23433(19) 0.0198(9) Uani 1 1 d . . . . .
H9A H -0.892114 0.032123 -0.260130 0.024 Uiso 1 1 calc R U . . .
C9B C 0.3887(6) 0.4808(3) 0.24194(19) 0.0203(9) Uani 1 1 d . . . . .
H9B H 0.445470 0.510819 0.217399 0.024 Uiso 1 1 calc R U . . .
C9C C 1.6844(6) 0.5063(3) 0.75966(19) 0.0199(9) Uani 1 1 d . . . . .
H9C H 1.758320 0.476646 0.785209 0.024 Uiso 1 1 calc R U . . .
C9D C 0.9069(6) 0.9857(3) 1.24065(19) 0.0212(9) Uani 1 1 d . . . . .
H9D H 0.866385 0.957775 1.268739 0.025 Uiso 1 1 calc R U . . .
C10A C -0.8437(6) -0.0930(3) -0.2670(2) 0.0229(9) Uani 1 1 d . . . . .
C10B C 0.3228(6) 0.3924(3) 0.20340(19) 0.0204(9) Uani 1 1 d . . . . .
C10C C 1.6499(6) 0.5954(3) 0.79725(19) 0.0202(9) Uani 1 1 d . . . . .
C10D C 0.9312(7) 1.0815(3) 1.2711(2) 0.0252(10) Uani 1 1 d . . . . .
C11A C -0.9255(7) 0.0215(3) -0.1827(2) 0.0288(10) Uani 1 1 d . . . . .
H11C H -1.061383 0.017470 -0.194879 0.035 Uiso 1 1 calc R U . . .
H11D H -0.895852 -0.021299 -0.161401 0.035 Uiso 1 1 calc R U . . .
C11B C 0.2267(6) 0.5354(3) 0.2622(2) 0.0263(10) Uani 1 1 d . . . . .
H11G H 0.162026 0.555306 0.230750 0.032 Uiso 1 1 calc R U . . .
H11H H 0.136367 0.500010 0.273848 0.032 Uiso 1 1 calc R U . . .
C11C C 1.5049(6) 0.4524(3) 0.7379(2) 0.0272(10) Uani 1 1 d . . . . .
H11E H 1.462046 0.433639 0.769100 0.033 Uiso 1 1 calc R U . . .
H11F H 1.407442 0.487674 0.724668 0.033 Uiso 1 1 calc R U . . .
C11D C 0.7474(6) 0.9665(3) 1.1919(2) 0.0271(10) Uani 1 1 d . . . . .
H11A H 0.627322 0.970462 1.207176 0.033 Uiso 1 1 calc R U . . .
H11B H 0.751189 1.010019 1.170785 0.033 Uiso 1 1 calc R U . . .
C12A C -0.8768(6) 0.1068(3) -0.1449(2) 0.0248(9) Uani 1 1 d . . . . .
H12A H -0.941389 0.123274 -0.113462 0.030 Uiso 1 1 calc R U . . .
C12B C 0.2838(6) 0.6100(3) 0.3096(2) 0.0264(10) Uani 1 1 d . . . . .
H12B H 0.188488 0.646706 0.322007 0.032 Uiso 1 1 calc R U . . .
C12C C 1.5244(6) 0.3763(3) 0.6914(2) 0.0259(10) Uani 1 1 d . . . . .
H12C H 1.418521 0.339387 0.678317 0.031 Uiso 1 1 calc R U . . .
C12D C 0.7534(6) 0.8825(3) 1.1528(2) 0.0225(9) Uani 1 1 d . . . . .
H12D H 0.656245 0.868312 1.122576 0.027 Uiso 1 1 calc R U . . .
C13A C -0.7515(5) 0.1609(3) -0.15167(18) 0.0186(8) Uani 1 1 d . . . . .
C13B C 0.4549(6) 0.6294(3) 0.3357(2) 0.0233(9) Uani 1 1 d . . . . .
C13C C 1.6771(7) 0.3565(3) 0.6673(2) 0.0246(9) Uani 1 1 d . . . . .
C13D C 0.8821(5) 0.8254(3) 1.15629(18) 0.0187(8) Uani 1 1 d . . . . .
C14A C -0.6459(6) 0.1407(3) -0.20253(18) 0.0182(8) Uani 1 1 d . . . . .
C14B C 0.6188(6) 0.5766(3) 0.31586(19) 0.0216(9) Uani 1 1 d . . . . .
C14C C 1.8565(7) 0.4098(3) 0.68888(19) 0.0239(9) Uani 1 1 d . . . . .
C14D C 1.0386(6) 0.8432(3) 1.20605(18) 0.0179(8) Uani 1 1 d . . . . .
C15A C -0.4524(6) 0.1862(3) -0.19079(19) 0.0207(9) Uani 1 1 d . . . . .
H15C H -0.362330 0.152776 -0.172657 0.025 Uiso 1 1 calc R U . . .
H15D H -0.411027 0.188289 -0.226609 0.025 Uiso 1 1 calc R U . . .
C15B C 0.7802(6) 0.5807(3) 0.3640(2) 0.0242(9) Uani 1 1 d . . . . .
H15G H 0.751850 0.539404 0.385014 0.029 Uiso 1 1 calc R U . . .
H15H H 0.896130 0.563899 0.347794 0.029 Uiso 1 1 calc R U . . .
C15C C 1.9858(7) 0.4046(3) 0.6428(2) 0.0296(10) Uani 1 1 d . . . . .
H15E H 1.942694 0.444314 0.620217 0.035 Uiso 1 1 calc R U . . .
H15F H 2.113772 0.422662 0.660834 0.035 Uiso 1 1 calc R U . . .
C15D C 1.2175(6) 0.7951(3) 1.1933(2) 0.0226(9) Uani 1 1 d . . . . .
H15A H 1.295427 0.828087 1.175899 0.027 Uiso 1 1 calc R U . . .
H15B H 1.289221 0.790229 1.228738 0.027 Uiso 1 1 calc R U . . .
C16A C -0.4475(6) 0.2754(3) -0.15410(19) 0.0213(9) Uani 1 1 d . . . . .
H16C H -0.317868 0.298344 -0.146640 0.026 Uiso 1 1 calc R U . . .
H16D H -0.524176 0.311130 -0.174178 0.026 Uiso 1 1 calc R U . . .
C16B C 0.8154(7) 0.6669(3) 0.4047(2) 0.0288(10) Uani 1 1 d . . . . .
H16G H 0.915531 0.663183 0.434749 0.035 Uiso 1 1 calc R U . . .
H16H H 0.857812 0.707489 0.385010 0.035 Uiso 1 1 calc R U . . .
C16C C 1.9916(8) 0.3173(3) 0.6043(2) 0.0330(11) Uani 1 1 d . . . . .
H16E H 2.045000 0.277960 0.625935 0.040 Uiso 1 1 calc R U . . .
H16F H 2.072802 0.319398 0.575673 0.040 Uiso 1 1 calc R U . . .
C16D C 1.1808(6) 0.7070(3) 1.1550(2) 0.0213(9) Uani 1 1 d . . . . .
H16A H 1.301194 0.682023 1.146491 0.026 Uiso 1 1 calc R U . . .
H16B H 1.118700 0.671173 1.174408 0.026 Uiso 1 1 calc R U . . .
C17A C -0.5201(6) 0.2784(3) -0.09909(19) 0.0215(9) Uani 1 1 d . . . . .
C17B C 0.6401(7) 0.6982(3) 0.4299(2) 0.0277(10) Uani 1 1 d . . . . .
C17C C 1.7960(8) 0.2859(3) 0.5762(2) 0.0325(11) Uani 1 1 d . . . . .
C17D C 1.0585(6) 0.7084(3) 1.10055(19) 0.0202(9) Uani 1 1 d . . . . .
C18A C -0.7252(6) 0.2454(3) -0.11024(19) 0.0195(9) Uani 1 1 d . . . . .
H18A H -0.757437 0.236683 -0.074331 0.023 Uiso 1 1 calc R U . . .
C18B C 0.4882(7) 0.7087(3) 0.3829(2) 0.0250(9) Uani 1 1 d . . . . .
H18B H 0.369215 0.719668 0.399389 0.030 Uiso 1 1 calc R U . . .
C18C C 1.6738(7) 0.2772(3) 0.6208(2) 0.0277(10) Uani 1 1 d . . . . .
H18C H 1.542517 0.267424 0.602010 0.033 Uiso 1 1 calc R U . . .
C18D C 0.8652(5) 0.7419(3) 1.11376(19) 0.0184(8) Uani 1 1 d . . . . .
H18D H 0.798687 0.752243 1.078641 0.022 Uiso 1 1 calc R U . . .
C19A C -0.8605(6) 0.3102(3) -0.1267(2) 0.0209(9) Uani 1 1 d . . . . .
H19C H -0.840281 0.316316 -0.163903 0.025 Uiso 1 1 calc R U . . .
H19D H -0.989699 0.288423 -0.129450 0.025 Uiso 1 1 calc R U . . .
C19B C 0.5326(7) 0.7856(3) 0.3605(2) 0.0283(10) Uani 1 1 d . . . . .
H19G H 0.644687 0.774191 0.341363 0.034 Uiso 1 1 calc R U . . .
H19H H 0.427721 0.792236 0.332592 0.034 Uiso 1 1 calc R U . . .
C19C C 1.7248(7) 0.1998(3) 0.6441(2) 0.0277(10) Uani 1 1 d . . . . .
H19E H 1.850958 0.209693 0.665371 0.033 Uiso 1 1 calc R U . . .
H19F H 1.636448 0.194101 0.670096 0.033 Uiso 1 1 calc R U . . .
C19D C 0.7453(6) 0.6769(3) 1.13012(19) 0.0202(9) Uani 1 1 d . . . . .
H19A H 0.619755 0.699144 1.134451 0.024 Uiso 1 1 calc R U . . .
H19B H 0.801473 0.668731 1.166532 0.024 Uiso 1 1 calc R U . . .
C20A C -0.8395(6) 0.3970(3) -0.08606(19) 0.0216(9) Uani 1 1 d . . . . .
C20B C 0.5668(8) 0.8692(3) 0.4053(2) 0.0359(12) Uani 1 1 d . . . . .
C20C C 1.7214(8) 0.1173(3) 0.5994(2) 0.0325(11) Uani 1 1 d . . . . .
C20D C 0.7253(6) 0.5912(3) 1.0877(2) 0.0233(9) Uani 1 1 d . . . . .
C21A C -0.6380(6) 0.4281(3) -0.0807(2) 0.0248(9) Uani 1 1 d . . . . .
H21C H -0.611462 0.435210 -0.117093 0.030 Uiso 1 1 calc R U . . .
H21D H -0.621552 0.483584 -0.054024 0.030 Uiso 1 1 calc R U . . .
C21B C 0.7189(8) 0.8562(3) 0.4506(2) 0.0338(11) Uani 1 1 d . . . . .
H21G H 0.838246 0.847472 0.434968 0.041 Uiso 1 1 calc R U . . .
H21H H 0.734072 0.907622 0.481070 0.041 Uiso 1 1 calc R U . . .
C21C C 1.8485(9) 0.1270(3) 0.5570(2) 0.0362(12) Uani 1 1 d . . . . .
H21E H 1.979036 0.134365 0.575144 0.043 Uiso 1 1 calc R U . . .
H21F H 1.839085 0.075109 0.526844 0.043 Uiso 1 1 calc R U . . .
C21D C 0.9208(7) 0.5595(3) 1.0804(2) 0.0260(10) Uani 1 1 d . . . . .
H21A H 0.910963 0.504490 1.053141 0.031 Uiso 1 1 calc R U . . .
H21B H 0.982331 0.551281 1.116188 0.031 Uiso 1 1 calc R U . . .
C22A C -0.4990(6) 0.3688(3) -0.0612(2) 0.0233(9) Uani 1 1 d . . . . .
H22C H -0.516202 0.366664 -0.022929 0.028 Uiso 1 1 calc R U . . .
H22D H -0.371228 0.390985 -0.060146 0.028 Uiso 1 1 calc R U . . .
C22B C 0.6779(8) 0.7821(3) 0.4742(2) 0.0334(11) Uani 1 1 d . . . . .
H22G H 0.567956 0.794360 0.494281 0.040 Uiso 1 1 calc R U . . .
H22H H 0.785083 0.775820 0.501507 0.040 Uiso 1 1 calc R U . . .
C22C C 1.8000(10) 0.2013(3) 0.5319(2) 0.0386(13) Uani 1 1 d . . . . .
H22E H 1.676393 0.189941 0.509089 0.046 Uiso 1 1 calc R U . . .
H22F H 1.892492 0.206766 0.506938 0.046 Uiso 1 1 calc R U . . .
C22D C 1.0411(6) 0.6197(3) 1.0605(2) 0.0244(9) Uani 1 1 d . . . . .
H22A H 0.985681 0.624098 1.023138 0.029 Uiso 1 1 calc R U . . .
H22B H 1.166816 0.596999 1.057544 0.029 Uiso 1 1 calc R U . . .
C23A C -0.6861(8) -0.2579(3) -0.3521(3) 0.0389(13) Uani 1 1 d . . . . .
H23D H -0.558780 -0.241213 -0.334382 0.058 Uiso 1 1 calc R U . . .
H23E H -0.682439 -0.302038 -0.386110 0.058 Uiso 1 1 calc R U . . .
H23F H -0.754562 -0.279042 -0.326660 0.058 Uiso 1 1 calc R U . . .
C23B C 0.4078(7) 0.1903(3) 0.1504(2) 0.0299(10) Uani 1 1 d . . . . .
H23J H 0.477545 0.186178 0.185732 0.045 Uiso 1 1 calc R U . . .
H23K H 0.427378 0.140370 0.121425 0.045 Uiso 1 1 calc R U . . .
H23L H 0.274865 0.194428 0.154021 0.045 Uiso 1 1 calc R U . . .
C23C C 1.7818(7) 0.7970(3) 0.8519(2) 0.0277(10) Uani 1 1 d . . . . .
H23G H 1.829070 0.802249 0.817872 0.042 Uiso 1 1 calc R U . . .
H23H H 1.821094 0.846712 0.881777 0.042 Uiso 1 1 calc R U . . .
H23I H 1.645440 0.792204 0.845437 0.042 Uiso 1 1 calc R U . . .
C23D C 1.2082(9) 1.2417(3) 1.3457(2) 0.0391(13) Uani 1 1 d . . . . .
H23A H 1.303864 1.217199 1.322888 0.059 Uiso 1 1 calc R U . . .
H23B H 1.265907 1.284627 1.377799 0.059 Uiso 1 1 calc R U . . .
H23C H 1.114640 1.267285 1.323579 0.059 Uiso 1 1 calc R U . . .
C24A C -0.7146(10) -0.1677(4) -0.4189(2) 0.0452(14) Uani 1 1 d . . . . .
H24D H -0.764601 -0.115728 -0.426421 0.068 Uiso 1 1 calc R U . . .
H24E H -0.756493 -0.214819 -0.450408 0.068 Uiso 1 1 calc R U . . .
H24F H -0.578204 -0.163390 -0.413293 0.068 Uiso 1 1 calc R U . . .
C24B C 0.6637(6) 0.2501(3) 0.1132(2) 0.0298(10) Uani 1 1 d . . . . .
H24J H 0.719649 0.301523 0.108155 0.045 Uiso 1 1 calc R U . . .
H24K H 0.645141 0.208210 0.077637 0.045 Uiso 1 1 calc R U . . .
H24L H 0.746652 0.228272 0.140169 0.045 Uiso 1 1 calc R U . . .
C24C C 2.0648(7) 0.7381(3) 0.8923(2) 0.0290(10) Uani 1 1 d . . . . .
H24G H 2.125712 0.686563 0.896845 0.043 Uiso 1 1 calc R U . . .
H24H H 2.072784 0.778394 0.928479 0.043 Uiso 1 1 calc R U . . .
H24I H 2.127103 0.762154 0.866911 0.043 Uiso 1 1 calc R U . . .
C24D C 1.2415(10) 1.1599(4) 1.4179(2) 0.0445(14) Uani 1 1 d . . . . .
H24A H 1.191737 1.113084 1.430243 0.067 Uiso 1 1 calc R U . . .
H24B H 1.245977 1.211080 1.447720 0.067 Uiso 1 1 calc R U . . .
H24C H 1.367308 1.147551 1.408435 0.067 Uiso 1 1 calc R U . . .
C25A C -0.7672(7) -0.1535(3) -0.2316(2) 0.0282(10) Uani 1 1 d . . . . .
H25D H -0.633522 -0.159823 -0.233407 0.042 Uiso 1 1 calc R U . . .
H25E H -0.831885 -0.208304 -0.245847 0.042 Uiso 1 1 calc R U . . .
H25F H -0.787835 -0.130833 -0.192946 0.042 Uiso 1 1 calc R U . . .
C25B C 0.2097(6) 0.3388(3) 0.2315(2) 0.0257(10) Uani 1 1 d . . . . .
H25J H 0.295206 0.309519 0.253444 0.039 Uiso 1 1 calc R U . . .
H25K H 0.130254 0.297646 0.202968 0.039 Uiso 1 1 calc R U . . .
H25L H 0.131790 0.375117 0.255806 0.039 Uiso 1 1 calc R U . . .
C25C C 1.5179(7) 0.6490(3) 0.7676(2) 0.0260(10) Uani 1 1 d . . . . .
H25G H 1.454638 0.687946 0.795035 0.039 Uiso 1 1 calc R U . . .
H25H H 1.425118 0.612421 0.740558 0.039 Uiso 1 1 calc R U . . .
H25I H 1.590038 0.680810 0.748477 0.039 Uiso 1 1 calc R U . . .
C25D C 0.9729(8) 1.1379(3) 1.2324(2) 0.0313(11) Uani 1 1 d . . . . .
H25A H 1.105624 1.136149 1.228181 0.047 Uiso 1 1 calc R U . . .
H25B H 0.940882 1.195609 1.248612 0.047 Uiso 1 1 calc R U . . .
H25C H 0.898753 1.117519 1.196030 0.047 Uiso 1 1 calc R U . . .
C26A C -0.5104(6) 0.0123(3) -0.1725(2) 0.0236(9) Uani 1 1 d . . . . .
H26D H -0.580689 0.020956 -0.140789 0.035 Uiso 1 1 calc R U . . .
H26E H -0.391852 0.044325 -0.161455 0.035 Uiso 1 1 calc R U . . .
H26F H -0.486211 -0.047426 -0.185106 0.035 Uiso 1 1 calc R U . . .
C26B C 0.4671(7) 0.4483(3) 0.3367(2) 0.0266(10) Uani 1 1 d . . . . .
H26J H 0.559031 0.458832 0.370009 0.040 Uiso 1 1 calc R U . . .
H26K H 0.440128 0.387972 0.323131 0.040 Uiso 1 1 calc R U . . .
H26L H 0.352293 0.476909 0.345608 0.040 Uiso 1 1 calc R U . . .
C26C C 1.6949(8) 0.5376(3) 0.6648(2) 0.0331(11) Uani 1 1 d . . . . .
H26G H 1.761088 0.524631 0.632145 0.050 Uiso 1 1 calc R U . . .
H26H H 1.684139 0.598409 0.677207 0.050 Uiso 1 1 calc R U . . .
H26I H 1.570188 0.510819 0.655165 0.050 Uiso 1 1 calc R U . . .
C26D C 1.1503(6) 0.9686(3) 1.1736(2) 0.0234(9) Uani 1 1 d . . . . .
H26A H 1.248280 0.932070 1.159026 0.035 Uiso 1 1 calc R U . . .
H26B H 1.199062 1.026612 1.186003 0.035 Uiso 1 1 calc R U . . .
H26C H 1.044655 0.964837 1.144386 0.035 Uiso 1 1 calc R U . . .
C27A C -0.7604(6) 0.1755(3) -0.24836(19) 0.0228(9) Uani 1 1 d . . . . .
H27D H -0.722154 0.148857 -0.284485 0.034 Uiso 1 1 calc R U . . .
H27E H -0.738018 0.236190 -0.240548 0.034 Uiso 1 1 calc R U . . .
H27F H -0.893215 0.163283 -0.248999 0.034 Uiso 1 1 calc R U . . .
C27B C 0.6959(6) 0.6149(3) 0.2723(2) 0.0250(9) Uani 1 1 d . . . . .
H27J H 0.592699 0.624454 0.245419 0.037 Uiso 1 1 calc R U . . .
H27K H 0.782195 0.576163 0.252950 0.037 Uiso 1 1 calc R U . . .
H27L H 0.761777 0.668216 0.290823 0.037 Uiso 1 1 calc R U . . .
C27C C 1.9655(7) 0.3717(3) 0.7339(2) 0.0264(10) Uani 1 1 d . . . . .
H27G H 1.882270 0.363907 0.760333 0.040 Uiso 1 1 calc R U . . .
H27H H 2.069834 0.409733 0.753532 0.040 Uiso 1 1 calc R U . . .
H27I H 2.013165 0.317502 0.716304 0.040 Uiso 1 1 calc R U . . .
C27D C 0.9627(6) 0.8104(3) 1.25292(19) 0.0228(9) Uani 1 1 d . . . . .
H27A H 0.833636 0.827105 1.255315 0.034 Uiso 1 1 calc R U . . .
H27B H 1.039392 0.834449 1.288431 0.034 Uiso 1 1 calc R U . . .
H27C H 0.967561 0.749223 1.244408 0.034 Uiso 1 1 calc R U . . .
C28A C -0.4012(6) 0.2255(3) -0.06587(18) 0.0200(9) Uani 1 1 d . . . . .
C28B C 0.5735(8) 0.6359(3) 0.4622(2) 0.0321(11) Uani 1 1 d . . . . .
C28C C 1.7173(10) 0.3490(3) 0.5436(2) 0.0402(14) Uani 1 1 d . . . . .
C28D C 1.1487(6) 0.7629(3) 1.06854(19) 0.0217(9) Uani 1 1 d . . . . .
C29A C -0.8894(7) 0.3926(3) -0.0286(2) 0.0271(10) Uani 1 1 d . . . . .
H29D H -1.022412 0.378340 -0.031675 0.041 Uiso 1 1 calc R U . . .
H29E H -0.861202 0.447031 -0.002223 0.041 Uiso 1 1 calc R U . . .
H29F H -0.816270 0.349575 -0.015360 0.041 Uiso 1 1 calc R U . . .
C29B C 0.3866(9) 0.8976(4) 0.4284(3) 0.0438(14) Uani 1 1 d . . . . .
H29J H 0.293672 0.905814 0.398292 0.066 Uiso 1 1 calc R U . . .
H29K H 0.410391 0.950410 0.456703 0.066 Uiso 1 1 calc R U . . .
H29L H 0.339891 0.854770 0.444993 0.066 Uiso 1 1 calc R U . . .
C29C C 1.5231(10) 0.0908(4) 0.5723(3) 0.0451(14) Uani 1 1 d . . . . .
H29G H 1.444407 0.088722 0.601031 0.068 Uiso 1 1 calc R U . . .
H29H H 1.522959 0.035278 0.546872 0.068 Uiso 1 1 calc R U . . .
H29I H 1.474486 0.131387 0.551594 0.068 Uiso 1 1 calc R U . . .
C29D C 0.6201(6) 0.5979(3) 1.0326(2) 0.0283(10) Uani 1 1 d . . . . .
H29A H 0.487067 0.603156 1.035869 0.043 Uiso 1 1 calc R U . . .
H29B H 0.638740 0.547556 1.003855 0.043 Uiso 1 1 calc R U . . .
H29C H 0.666691 0.647340 1.022433 0.043 Uiso 1 1 calc R U . . .
C30A C -0.9674(7) 0.4582(3) -0.1079(2) 0.0296(10) Uani 1 1 d . . . . .
H30D H -0.939529 0.460904 -0.144712 0.044 Uiso 1 1 calc R U . . .
H30E H -0.947759 0.513933 -0.082525 0.044 Uiso 1 1 calc R U . . .
H30F H -1.097305 0.439311 -0.110502 0.044 Uiso 1 1 calc R U . . .
C30B C 0.6370(10) 0.9348(3) 0.3779(3) 0.0435(14) Uani 1 1 d . . . . .
H30J H 0.759006 0.919257 0.366375 0.065 Uiso 1 1 calc R U . . .
H30K H 0.648153 0.989645 0.404433 0.065 Uiso 1 1 calc R U . . .
H30L H 0.548704 0.937471 0.345365 0.065 Uiso 1 1 calc R U . . .
C30C C 1.8002(10) 0.0480(3) 0.6271(2) 0.0412(13) Uani 1 1 d . . . . .
H30G H 1.929356 0.063013 0.643821 0.062 Uiso 1 1 calc R U . . .
H30H H 1.796252 -0.005296 0.599179 0.062 Uiso 1 1 calc R U . . .
H30I H 1.725048 0.042478 0.656030 0.062 Uiso 1 1 calc R U . . .
C30D C 0.6191(7) 0.5292(3) 1.1105(2) 0.0307(11) Uani 1 1 d . . . . .
H30A H 0.688272 0.522901 1.145474 0.046 Uiso 1 1 calc R U . . .
H30B H 0.605696 0.474712 1.083586 0.046 Uiso 1 1 calc R U . . .
H30C H 0.495553 0.550329 1.117131 0.046 Uiso 1 1 calc R U . . .
C31A C -0.0640(9) 0.0660(4) -0.0096(3) 0.0486(15) Uani 1 1 d . . . . .
H31C H 0.029683 0.039338 -0.033218 0.058 Uiso 1 1 calc R U . . .
H31D H -0.188974 0.046953 -0.029839 0.058 Uiso 1 1 calc R U . . .
C31B C 1.4477(10) 0.9236(4) 1.0134(3) 0.0491(16) Uani 1 1 d . . . . .
H31A H 1.367441 0.946024 1.035922 0.059 Uiso 1 1 d R U . . .
H31B H 1.585(9) 0.957(4) 1.037(3) 0.042(17) Uiso 1 1 d . . . . .
C32A C -0.0391(11) 0.0385(4) 0.0428(3) 0.0559(17) Uani 1 1 d . . . . .
H32D H -0.044880 -0.022881 0.034465 0.084 Uiso 1 1 calc R U . . .
H32E H -0.138225 0.060724 0.064935 0.084 Uiso 1 1 calc R U . . .
H32F H 0.082154 0.059296 0.063786 0.084 Uiso 1 1 calc R U . . .
C32B C 1.4254(11) 0.9512(5) 0.9610(3) 0.0578(18) Uani 1 1 d . . . . .
H32A H 1.309868 0.926322 0.938165 0.087 Uiso 1 1 calc R U . . .
H32B H 1.531426 0.933182 0.940862 0.087 Uiso 1 1 calc R U . . .
H32C H 1.420148 1.012423 0.969361 0.087 Uiso 1 1 calc R U . . .
C33 C 1.0893(9) 0.5540(4) 0.5390(3) 0.0418(13) Uani 1 1 d . . . . .
H33A H 1.013927 0.567439 0.570131 0.050 Uiso 1 1 calc R U . . .
H33B H 1.128464 0.607301 0.531454 0.050 Uiso 1 1 calc R U . . .
C34 C 1.2586(9) 0.5084(3) 0.5553(2) 0.0400(13) Uani 1 1 d . . . . .
H34A H 1.220374 0.457300 0.565838 0.048 Uiso 1 1 calc R U . . .
H34B H 1.336180 0.544751 0.587621 0.048 Uiso 1 1 calc R U . . .
C35 C 1.2535(7) 0.4317(3) 0.4587(2) 0.0302(10) Uani 1 1 d . . . . .
H35A H 1.214247 0.379545 0.467882 0.036 Uiso 1 1 calc R U . . .
H35B H 1.327635 0.416078 0.427379 0.036 Uiso 1 1 calc R U . . .
C36 C 1.0850(8) 0.4769(3) 0.4419(2) 0.0343(11) Uani 1 1 d . . . . .
H36A H 1.124092 0.527090 0.430455 0.041 Uiso 1 1 calc R U . . .
H36B H 1.007404 0.439870 0.409894 0.041 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C3A O1A H1A 109.5 . . ?
C3B O1B H1B 109.5 . . ?
C3C O1C H1C 109.5 . . ?
C3D O1D H1D 109.5 . . ?
C28A O3A H3A 133.9 . . ?
C28D O3D H3D 112(4) . . ?
C31A O4A H4A 108(3) . . ?
C31B O4B H4B 109.5 . . ?
H1E N1 H1F 108.0 . . ?
C33 N1 H1E 109.4 . . ?
C33 N1 H1F 109.4 . . ?
C33 N1 C36 111.1(4) . . ?
C36 N1 H1E 109.4 . . ?
C36 N1 H1F 109.4 . . ?
H2A N2 H2B 108.2 . . ?
C34 N2 H2A 109.6 . . ?
C34 N2 H2B 109.6 . . ?
C35 N2 H2A 109.6 . . ?
C35 N2 H2B 109.6 . . ?
C35 N2 C34 110.1(4) . . ?
H1AA C1A H1AB 107.8 . . ?
C2A C1A H1AA 109.0 . . ?
C2A C1A H1AB 109.0 . . ?
C2A C1A C10A 112.9(4) . . ?
C10A C1A H1AA 109.0 . . ?
C10A C1A H1AB 109.0 . . ?
H1BA C1B H1BB 107.8 . . ?
C2B C1B H1BA 109.0 . . ?
C2B C1B H1BB 109.0 . . ?
C2B C1B C10B 113.1(4) . . ?
C10B C1B H1BA 109.0 . . ?
C10B C1B H1BB 109.0 . . ?
H1CA C1C H1CB 107.7 . . ?
C2C C1C H1CA 108.8 . . ?
C2C C1C H1CB 108.8 . . ?
C2C C1C C10C 113.6(4) . . ?
C10C C1C H1CA 108.8 . . ?
C10C C1C H1CB 108.8 . . ?
H1DA C1D H1DB 107.9 . . ?
C2D C1D H1DA 109.2 . . ?
C2D C1D H1DB 109.2 . . ?
C2D C1D C10D 112.1(4) . . ?
C10D C1D H1DA 109.2 . . ?
C10D C1D H1DB 109.2 . . ?
C1A C2A H2AA 109.3 . . ?
C1A C2A H2AB 109.3 . . ?
H2AA C2A H2AB 107.9 . . ?
C3A C2A C1A 111.7(4) . . ?
C3A C2A H2AA 109.3 . . ?
C3A C2A H2AB 109.3 . . ?
C1B C2B H2BA 109.5 . . ?
C1B C2B H2BB 109.5 . . ?
H2BA C2B H2BB 108.1 . . ?
C3B C2B C1B 110.7(4) . . ?
C3B C2B H2BA 109.5 . . ?
C3B C2B H2BB 109.5 . . ?
C1C C2C H2CA 109.3 . . ?
C1C C2C H2CB 109.3 . . ?
H2CA C2C H2CB 108.0 . . ?
C3C C2C C1C 111.4(3) . . ?
C3C C2C H2CA 109.3 . . ?
C3C C2C H2CB 109.3 . . ?
C1D C2D H2DA 109.1 . . ?
C1D C2D H2DB 109.1 . . ?
H2DA C2D H2DB 107.8 . . ?
C3D C2D C1D 112.7(4) . . ?
C3D C2D H2DA 109.1 . . ?
C3D C2D H2DB 109.1 . . ?
O1A C3A C2A 111.1(4) . . ?
O1A C3A H3AA 108.0 . . ?
O1A C3A C4A 107.2(4) . . ?
C2A C3A H3AA 108.0 . . ?
C2A C3A C4A 114.2(4) . . ?
C4A C3A H3AA 108.0 . . ?
O1B C3B C2B 107.1(3) . . ?
O1B C3B H3B 107.9 . . ?
O1B C3B C4B 111.6(4) . . ?
C2B C3B H3B 107.9 . . ?
C2B C3B C4B 114.2(4) . . ?
C4B C3B H3B 107.9 . . ?
O1C C3C C2C 107.6(3) . . ?
O1C C3C H3C 107.8 . . ?
O1C C3C C4C 111.6(4) . . ?
C2C C3C H3C 107.8 . . ?
C2C C3C C4C 114.0(4) . . ?
C4C C3C H3C 107.8 . . ?
O1D C3D C2D 110.1(5) . . ?
O1D C3D H3DA 108.3 . . ?
O1D C3D C4D 106.2(5) . . ?
C2D C3D H3DA 108.3 . . ?
C2D C3D C4D 115.4(5) . . ?
C4D C3D H3DA 108.3 . . ?
C3A C4A C5A 107.7(4) . . ?
C23A C4A C3A 110.3(4) . . ?
C23A C4A C5A 113.5(4) . . ?
C24A C4A C3A 108.2(5) . . ?
C24A C4A C5A 108.7(4) . . ?
C24A C4A C23A 108.2(5) . . ?
C3B C4B C5B 107.4(3) . . ?
C3B C4B C23B 111.1(4) . . ?
C23B C4B C5B 114.2(4) . . ?
C24B C4B C3B 107.8(4) . . ?
C24B C4B C5B 108.4(4) . . ?
C24B C4B C23B 107.8(4) . . ?
C3C C4C C5C 107.0(3) . . ?
C3C C4C C23C 111.2(4) . . ?
C23C C4C C5C 114.6(4) . . ?
C24C C4C C3C 107.7(4) . . ?
C24C C4C C5C 109.0(3) . . ?
C24C C4C C23C 107.1(4) . . ?
C3D C4D C5D 108.3(4) . . ?
C3D C4D C23D 111.2(5) . . ?
C3D C4D C24D 108.5(5) . . ?
C23D C4D C5D 113.1(4) . . ?
C23D C4D C24D 106.8(5) . . ?
C24D C4D C5D 108.9(4) . . ?
C4A C5A H5A 104.5 . . ?
C6A C5A C4A 113.5(4) . . ?
C6A C5A H5A 104.5 . . ?
C6A C5A C10A 111.0(4) . . ?
C10A C5A C4A 117.2(4) . . ?
C10A C5A H5A 104.5 . . ?
C4B C5B H5B 104.4 . . ?
C6B C5B C4B 114.2(4) . . ?
C6B C5B H5B 104.4 . . ?
C6B C5B C10B 110.5(4) . . ?
C10B C5B C4B 117.4(3) . . ?
C10B C5B H5B 104.4 . . ?
C4C C5C H5C 104.8 . . ?
C6C C5C C4C 113.8(3) . . ?
C6C C5C H5C 104.8 . . ?
C6C C5C C10C 109.6(4) . . ?
C10C C5C C4C 117.5(3) . . ?
C10C C5C H5C 104.8 . . ?
C4D C5D H5D 105.1 . . ?
C6D C5D C4D 113.2(4) . . ?
C6D C5D H5D 105.1 . . ?
C6D C5D C10D 110.6(4) . . ?
C10D C5D C4D 116.6(4) . . ?
C10D C5D H5D 105.1 . . ?
C5A C6A H6AA 109.6 . . ?
C5A C6A H6AB 109.6 . . ?
C5A C6A C7A 110.4(3) . . ?
H6AA C6A H6AB 108.1 . . ?
C7A C6A H6AA 109.6 . . ?
C7A C6A H6AB 109.6 . . ?
C5B C6B H6BA 109.5 . . ?
C5B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 108.1 . . ?
C7B C6B C5B 110.7(4) . . ?
C7B C6B H6BA 109.5 . . ?
C7B C6B H6BB 109.5 . . ?
C5C C6C H6CA 109.6 . . ?
C5C C6C H6CB 109.6 . . ?
H6CA C6C H6CB 108.1 . . ?
C7C C6C C5C 110.2(4) . . ?
C7C C6C H6CA 109.6 . . ?
C7C C6C H6CB 109.6 . . ?
C5D C6D H6DA 109.5 . . ?
C5D C6D H6DB 109.5 . . ?
C5D C6D C7D 110.6(4) . . ?
H6DA C6D H6DB 108.1 . . ?
C7D C6D H6DA 109.5 . . ?
C7D C6D H6DB 109.5 . . ?
C6A C7A H7AA 108.7 . . ?
C6A C7A H7AB 108.7 . . ?
C6A C7A C8A 114.1(4) . . ?
H7AA C7A H7AB 107.6 . . ?
C8A C7A H7AA 108.7 . . ?
C8A C7A H7AB 108.7 . . ?
C6B C7B H7BA 108.7 . . ?
C6B C7B H7BB 108.7 . . ?
C6B C7B C8B 114.4(4) . . ?
H7BA C7B H7BB 107.6 . . ?
C8B C7B H7BA 108.7 . . ?
C8B C7B H7BB 108.7 . . ?
C6C C7C H7CA 108.7 . . ?
C6C C7C H7CB 108.7 . . ?
C6C C7C C8C 114.4(4) . . ?
H7CA C7C H7CB 107.6 . . ?
C8C C7C H7CA 108.7 . . ?
C8C C7C H7CB 108.7 . . ?
C6D C7D H7DA 108.7 . . ?
C6D C7D H7DB 108.7 . . ?
C6D C7D C8D 114.1(4) . . ?
H7DA C7D H7DB 107.6 . . ?
C8D C7D H7DA 108.7 . . ?
C8D C7D H7DB 108.7 . . ?
C7A C8A C9A 110.6(4) . . ?
C7A C8A C14A 109.3(3) . . ?
C7A C8A C26A 108.2(3) . . ?
C9A C8A C14A 107.5(3) . . ?
C26A C8A C9A 111.3(4) . . ?
C26A C8A C14A 109.8(3) . . ?
C7B C8B C9B 109.8(4) . . ?
C7B C8B C14B 110.6(3) . . ?
C7B C8B C26B 108.8(4) . . ?
C9B C8B C14B 107.5(3) . . ?
C26B C8B C9B 110.2(4) . . ?
C26B C8B C14B 109.9(4) . . ?
C7C C8C C9C 109.6(4) . . ?
C7C C8C C14C 110.5(4) . . ?
C7C C8C C26C 108.7(4) . . ?
C9C C8C C14C 107.7(4) . . ?
C26C C8C C9C 110.8(4) . . ?
C26C C8C C14C 109.7(4) . . ?
C7D C8D C9D 110.0(4) . . ?
C7D C8D C14D 109.8(3) . . ?
C7D C8D C26D 108.4(4) . . ?
C9D C8D C14D 107.8(3) . . ?
C9D C8D C26D 111.2(4) . . ?
C26D C8D C14D 109.6(4) . . ?
C8A C9A H9A 104.6 . . ?
C8A C9A C10A 117.3(3) . . ?
C10A C9A H9A 104.6 . . ?
C11A C9A C8A 110.2(4) . . ?
C11A C9A H9A 104.6 . . ?
C11A C9A C10A 114.1(4) . . ?
C8B C9B H9B 105.0 . . ?
C8B C9B C10B 116.7(3) . . ?
C10B C9B H9B 105.0 . . ?
C11B C9B C8B 110.6(4) . . ?
C11B C9B H9B 105.0 . . ?
C11B C9B C10B 113.4(3) . . ?
C8C C9C H9C 104.9 . . ?
C8C C9C C10C 116.7(4) . . ?
C10C C9C H9C 104.9 . . ?
C11C C9C C8C 110.8(4) . . ?
C11C C9C H9C 104.9 . . ?
C11C C9C C10C 113.2(3) . . ?
C8D C9D H9D 105.0 . . ?
C8D C9D C10D 116.5(4) . . ?
C10D C9D H9D 105.0 . . ?
C11D C9D C8D 110.6(4) . . ?
C11D C9D H9D 105.0 . . ?
C11D C9D C10D 113.5(4) . . ?
C1A C10A C9A 107.3(3) . . ?
C1A C10A C25A 107.7(4) . . ?
C5A C10A C1A 109.0(4) . . ?
C5A C10A C9A 106.1(3) . . ?
C5A C10A C25A 113.5(4) . . ?
C25A C10A C9A 113.0(4) . . ?
C1B C10B C5B 108.0(4) . . ?
C1B C10B C9B 108.1(3) . . ?
C1B C10B C25B 107.7(4) . . ?
C5B C10B C9B 106.0(3) . . ?
C25B C10B C5B 113.2(3) . . ?
C25B C10B C9B 113.7(4) . . ?
C1C C10C C5C 107.4(3) . . ?
C1C C10C C9C 108.1(3) . . ?
C5C C10C C9C 105.9(3) . . ?
C25C C10C C1C 107.4(3) . . ?
C25C C10C C5C 113.8(4) . . ?
C25C C10C C9C 113.9(4) . . ?
C1D C10D C5D 107.8(4) . . ?
C1D C10D C9D 107.9(4) . . ?
C1D C10D C25D 108.4(4) . . ?
C5D C10D C9D 105.5(4) . . ?
C25D C10D C5D 113.6(4) . . ?
C25D C10D C9D 113.3(4) . . ?
C9A C11A H11C 108.7 . . ?
C9A C11A H11D 108.7 . . ?
H11C C11A H11D 107.6 . . ?
C12A C11A C9A 114.4(4) . . ?
C12A C11A H11C 108.7 . . ?
C12A C11A H11D 108.7 . . ?
C9B C11B H11G 108.6 . . ?
C9B C11B H11H 108.6 . . ?
H11G C11B H11H 107.6 . . ?
C12B C11B C9B 114.6(4) . . ?
C12B C11B H11G 108.6 . . ?
C12B C11B H11H 108.6 . . ?
C9C C11C H11E 108.6 . . ?
C9C C11C H11F 108.6 . . ?
H11E C11C H11F 107.6 . . ?
C12C C11C C9C 114.6(4) . . ?
C12C C11C H11E 108.6 . . ?
C12C C11C H11F 108.6 . . ?
C9D C11D H11A 108.6 . . ?
C9D C11D H11B 108.6 . . ?
H11A C11D H11B 107.6 . . ?
C12D C11D C9D 114.7(4) . . ?
C12D C11D H11A 108.6 . . ?
C12D C11D H11B 108.6 . . ?
C11A C12A H12A 117.2 . . ?
C13A C12A C11A 125.5(4) . . ?
C13A C12A H12A 117.2 . . ?
C11B C12B H12B 117.0 . . ?
C13B C12B C11B 126.0(4) . . ?
C13B C12B H12B 117.0 . . ?
C11C C12C H12C 117.2 . . ?
C13C C12C C11C 125.5(4) . . ?
C13C C12C H12C 117.2 . . ?
C11D C12D H12D 116.9 . . ?
C13D C12D C11D 126.3(4) . . ?
C13D C12D H12D 116.9 . . ?
C12A C13A C14A 120.6(4) . . ?
C12A C13A C18A 118.2(4) . . ?
C18A C13A C14A 121.0(4) . . ?
C12B C13B C14B 120.3(4) . . ?
C12B C13B C18B 118.9(4) . . ?
C18B C13B C14B 120.6(4) . . ?
C12C C13C C14C 120.1(4) . . ?
C12C C13C C18C 119.1(4) . . ?
C18C C13C C14C 120.7(4) . . ?
C12D C13D C14D 119.2(4) . . ?
C12D C13D C18D 119.7(4) . . ?
C18D C13D C14D 121.0(4) . . ?
C13A C14A C8A 108.1(3) . . ?
C13A C14A C15A 112.2(4) . . ?
C13A C14A C27A 107.0(3) . . ?
C15A C14A C8A 110.4(3) . . ?
C15A C14A C27A 106.2(3) . . ?
C27A C14A C8A 112.8(3) . . ?
C13B C14B C8B 108.5(3) . . ?
C13B C14B C15B 111.7(4) . . ?
C13B C14B C27B 107.4(4) . . ?
C15B C14B C8B 109.5(4) . . ?
C27B C14B C8B 112.6(4) . . ?
C27B C14B C15B 107.2(3) . . ?
C13C C14C C8C 109.0(4) . . ?
C13C C14C C15C 112.1(4) . . ?
C13C C14C C27C 106.9(4) . . ?
C15C C14C C8C 109.8(4) . . ?
C27C C14C C8C 112.8(4) . . ?
C27C C14C C15C 106.2(4) . . ?
C13D C14D C8D 108.1(3) . . ?
C13D C14D C15D 113.2(4) . . ?
C13D C14D C27D 106.3(3) . . ?
C15D C14D C8D 109.7(3) . . ?
C15D C14D C27D 106.6(3) . . ?
C27D C14D C8D 112.9(3) . . ?
C14A C15A H15C 108.6 . . ?
C14A C15A H15D 108.6 . . ?
H15C C15A H15D 107.6 . . ?
C16A C15A C14A 114.4(3) . . ?
C16A C15A H15C 108.6 . . ?
C16A C15A H15D 108.6 . . ?
C14B C15B H15G 108.6 . . ?
C14B C15B H15H 108.6 . . ?
H15G C15B H15H 107.6 . . ?
C16B C15B C14B 114.8(4) . . ?
C16B C15B H15G 108.6 . . ?
C16B C15B H15H 108.6 . . ?
C14C C15C H15E 108.7 . . ?
C14C C15C H15F 108.7 . . ?
H15E C15C H15F 107.6 . . ?
C16C C15C C14C 114.2(4) . . ?
C16C C15C H15E 108.7 . . ?
C16C C15C H15F 108.7 . . ?
C14D C15D H15A 108.8 . . ?
C14D C15D H15B 108.8 . . ?
H15A C15D H15B 107.7 . . ?
C16D C15D C14D 114.0(4) . . ?
C16D C15D H15A 108.8 . . ?
C16D C15D H15B 108.8 . . ?
C15A C16A H16C 109.2 . . ?
C15A C16A H16D 109.2 . . ?
H16C C16A H16D 107.9 . . ?
C17A C16A C15A 112.1(4) . . ?
C17A C16A H16C 109.2 . . ?
C17A C16A H16D 109.2 . . ?
C15B C16B H16G 109.3 . . ?
C15B C16B H16H 109.3 . . ?
H16G C16B H16H 108.0 . . ?
C17B C16B C15B 111.4(4) . . ?
C17B C16B H16G 109.3 . . ?
C17B C16B H16H 109.3 . . ?
C15C C16C H16E 109.5 . . ?
C15C C16C H16F 109.5 . . ?
C15C C16C C17C 110.7(4) . . ?
H16E C16C H16F 108.1 . . ?
C17C C16C H16E 109.5 . . ?
C17C C16C H16F 109.5 . . ?
C15D C16D H16A 109.2 . . ?
C15D C16D H16B 109.2 . . ?
H16A C16D H16B 107.9 . . ?
C17D C16D C15D 112.0(4) . . ?
C17D C16D H16A 109.2 . . ?
C17D C16D H16B 109.2 . . ?
C16A C17A C18A 109.6(4) . . ?
C16A C17A C22A 110.7(4) . . ?
C16A C17A C28A 110.8(3) . . ?
C18A C17A C22A 111.6(3) . . ?
C28A C17A C18A 109.7(4) . . ?
C28A C17A C22A 104.4(4) . . ?
C16B C17B C18B 108.9(4) . . ?
C16B C17B C22B 111.8(4) . . ?
C16B C17B C28B 110.1(4) . . ?
C18B C17B C22B 110.2(4) . . ?
C18B C17B C28B 111.4(4) . . ?
C22B C17B C28B 104.3(4) . . ?
C16C C17C C18C 109.3(4) . . ?
C16C C17C C22C 111.8(5) . . ?
C16C C17C C28C 107.9(4) . . ?
C18C C17C C22C 111.0(4) . . ?
C28C C17C C18C 111.6(4) . . ?
C28C C17C C22C 105.2(4) . . ?
C16D C17D C18D 109.0(4) . . ?
C16D C17D C22D 110.5(4) . . ?
C18D C17D C22D 111.5(3) . . ?
C28D C17D C16D 111.4(4) . . ?
C28D C17D C18D 110.2(3) . . ?
C28D C17D C22D 104.1(3) . . ?
C13A C18A C17A 112.3(3) . . ?
C13A C18A H18A 106.6 . . ?
C13A C18A C19A 112.1(4) . . ?
C17A C18A H18A 106.6 . . ?
C19A C18A C17A 112.1(4) . . ?
C19A C18A H18A 106.6 . . ?
C13B C18B C17B 112.5(4) . . ?
C13B C18B H18B 107.2 . . ?
C13B C18B C19B 111.0(4) . . ?
C17B C18B H18B 107.2 . . ?
C17B C18B C19B 111.4(4) . . ?
C19B C18B H18B 107.2 . . ?
C13C C18C C17C 112.9(4) . . ?
C13C C18C H18C 106.9 . . ?
C13C C18C C19C 111.2(4) . . ?
C17C C18C H18C 106.9 . . ?
C17C C18C C19C 111.6(4) . . ?
C19C C18C H18C 106.9 . . ?
C13D C18D C17D 111.8(3) . . ?
C13D C18D H18D 106.7 . . ?
C13D C18D C19D 112.4(3) . . ?
C17D C18D H18D 106.7 . . ?
C19D C18D C17D 112.2(3) . . ?
C19D C18D H18D 106.7 . . ?
C18A C19A H19C 108.7 . . ?
C18A C19A H19D 108.7 . . ?
H19C C19A H19D 107.6 . . ?
C20A C19A C18A 114.2(4) . . ?
C20A C19A H19C 108.7 . . ?
C20A C19A H19D 108.7 . . ?
C18B C19B H19G 108.6 . . ?
C18B C19B H19H 108.6 . . ?
H19G C19B H19H 107.6 . . ?
C20B C19B C18B 114.7(4) . . ?
C20B C19B H19G 108.6 . . ?
C20B C19B H19H 108.6 . . ?
C18C C19C H19E 108.7 . . ?
C18C C19C H19F 108.7 . . ?
H19E C19C H19F 107.6 . . ?
C20C C19C C18C 114.1(4) . . ?
C20C C19C H19E 108.7 . . ?
C20C C19C H19F 108.7 . . ?
C18D C19D H19A 108.8 . . ?
C18D C19D H19B 108.8 . . ?
C18D C19D C20D 113.6(4) . . ?
H19A C19D H19B 107.7 . . ?
C20D C19D H19A 108.8 . . ?
C20D C19D H19B 108.8 . . ?
C19A C20A C29A 110.9(4) . . ?
C21A C20A C19A 108.0(3) . . ?
C21A C20A C29A 110.0(4) . . ?
C30A C20A C19A 110.4(4) . . ?
C30A C20A C21A 109.2(4) . . ?
C30A C20A C29A 108.3(4) . . ?
C21B C20B C19B 108.1(4) . . ?
C29B C20B C19B 110.4(5) . . ?
C29B C20B C21B 112.0(5) . . ?
C29B C20B C30B 109.5(5) . . ?
C30B C20B C19B 107.8(5) . . ?
C30B C20B C21B 108.9(5) . . ?
C19C C20C C30C 108.7(4) . . ?
C21C C20C C19C 109.3(4) . . ?
C21C C20C C30C 107.7(4) . . ?
C29C C20C C19C 111.0(4) . . ?
C29C C20C C21C 112.0(5) . . ?
C29C C20C C30C 108.1(5) . . ?
C21D C20D C19D 107.8(4) . . ?
C21D C20D C30D 108.8(4) . . ?
C29D C20D C19D 111.4(4) . . ?
C29D C20D C21D 110.8(4) . . ?
C29D C20D C30D 108.8(4) . . ?
C30D C20D C19D 109.2(4) . . ?
C20A C21A H21C 109.0 . . ?
C20A C21A H21D 109.0 . . ?
H21C C21A H21D 107.8 . . ?
C22A C21A C20A 112.9(4) . . ?
C22A C21A H21C 109.0 . . ?
C22A C21A H21D 109.0 . . ?
C20B C21B H21G 108.9 . . ?
C20B C21B H21H 108.9 . . ?
H21G C21B H21H 107.7 . . ?
C22B C21B C20B 113.6(5) . . ?
C22B C21B H21G 108.9 . . ?
C22B C21B H21H 108.9 . . ?
C20C C21C H21E 109.0 . . ?
C20C C21C H21F 109.0 . . ?
H21E C21C H21F 107.8 . . ?
C22C C21C C20C 112.8(4) . . ?
C22C C21C H21E 109.0 . . ?
C22C C21C H21F 109.0 . . ?
C20D C21D H21A 109.1 . . ?
C20D C21D H21B 109.1 . . ?
C20D C21D C22D 112.6(4) . . ?
H21A C21D H21B 107.8 . . ?
C22D C21D H21A 109.1 . . ?
C22D C21D H21B 109.1 . . ?
C17A C22A H22C 109.0 . . ?
C17A C22A H22D 109.0 . . ?
C21A C22A C17A 112.8(4) . . ?
C21A C22A H22C 109.0 . . ?
C21A C22A H22D 109.0 . . ?
H22C C22A H22D 107.8 . . ?
C17B C22B H22G 108.8 . . ?
C17B C22B H22H 108.8 . . ?
C21B C22B C17B 113.8(4) . . ?
C21B C22B H22G 108.8 . . ?
C21B C22B H22H 108.8 . . ?
H22G C22B H22H 107.7 . . ?
C17C C22C H22E 108.9 . . ?
C17C C22C H22F 108.9 . . ?
C21C C22C C17C 113.4(4) . . ?
C21C C22C H22E 108.9 . . ?
C21C C22C H22F 108.9 . . ?
H22E C22C H22F 107.7 . . ?
C17D C22D H22A 109.2 . . ?
C17D C22D H22B 109.2 . . ?
C21D C22D C17D 112.0(4) . . ?
C21D C22D H22A 109.2 . . ?
C21D C22D H22B 109.2 . . ?
H22A C22D H22B 107.9 . . ?
C4A C23A H23D 109.5 . . ?
C4A C23A H23E 109.5 . . ?
C4A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C4B C23B H23J 109.5 . . ?
C4B C23B H23K 109.5 . . ?
C4B C23B H23L 109.5 . . ?
H23J C23B H23K 109.5 . . ?
H23J C23B H23L 109.5 . . ?
H23K C23B H23L 109.5 . . ?
C4C C23C H23G 109.5 . . ?
C4C C23C H23H 109.5 . . ?
C4C C23C H23I 109.5 . . ?
H23G C23C H23H 109.5 . . ?
H23G C23C H23I 109.5 . . ?
H23H C23C H23I 109.5 . . ?
C4D C23D H23A 109.5 . . ?
C4D C23D H23B 109.5 . . ?
C4D C23D H23C 109.5 . . ?
H23A C23D H23B 109.5 . . ?
H23A C23D H23C 109.5 . . ?
H23B C23D H23C 109.5 . . ?
C4A C24A H24D 109.5 . . ?
C4A C24A H24E 109.5 . . ?
C4A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C4B C24B H24J 109.5 . . ?
C4B C24B H24K 109.5 . . ?
C4B C24B H24L 109.5 . . ?
H24J C24B H24K 109.5 . . ?
H24J C24B H24L 109.5 . . ?
H24K C24B H24L 109.5 . . ?
C4C C24C H24G 109.5 . . ?
C4C C24C H24H 109.5 . . ?
C4C C24C H24I 109.5 . . ?
H24G C24C H24H 109.5 . . ?
H24G C24C H24I 109.5 . . ?
H24H C24C H24I 109.5 . . ?
C4D C24D H24A 109.5 . . ?
C4D C24D H24B 109.5 . . ?
C4D C24D H24C 109.5 . . ?
H24A C24D H24B 109.5 . . ?
H24A C24D H24C 109.5 . . ?
H24B C24D H24C 109.5 . . ?
C10A C25A H25D 109.5 . . ?
C10A C25A H25E 109.5 . . ?
C10A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C10B C25B H25J 109.5 . . ?
C10B C25B H25K 109.5 . . ?
C10B C25B H25L 109.5 . . ?
H25J C25B H25K 109.5 . . ?
H25J C25B H25L 109.5 . . ?
H25K C25B H25L 109.5 . . ?
C10C C25C H25G 109.5 . . ?
C10C C25C H25H 109.5 . . ?
C10C C25C H25I 109.5 . . ?
H25G C25C H25H 109.5 . . ?
H25G C25C H25I 109.5 . . ?
H25H C25C H25I 109.5 . . ?
C10D C25D H25A 109.5 . . ?
C10D C25D H25B 109.5 . . ?
C10D C25D H25C 109.5 . . ?
H25A C25D H25B 109.5 . . ?
H25A C25D H25C 109.5 . . ?
H25B C25D H25C 109.5 . . ?
C8A C26A H26D 109.5 . . ?
C8A C26A H26E 109.5 . . ?
C8A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C8B C26B H26J 109.5 . . ?
C8B C26B H26K 109.5 . . ?
C8B C26B H26L 109.5 . . ?
H26J C26B H26K 109.5 . . ?
H26J C26B H26L 109.5 . . ?
H26K C26B H26L 109.5 . . ?
C8C C26C H26G 109.5 . . ?
C8C C26C H26H 109.5 . . ?
C8C C26C H26I 109.5 . . ?
H26G C26C H26H 109.5 . . ?
H26G C26C H26I 109.5 . . ?
H26H C26C H26I 109.5 . . ?
C8D C26D H26A 109.5 . . ?
C8D C26D H26B 109.5 . . ?
C8D C26D H26C 109.5 . . ?
H26A C26D H26B 109.5 . . ?
H26A C26D H26C 109.5 . . ?
H26B C26D H26C 109.5 . . ?
C14A C27A H27D 109.5 . . ?
C14A C27A H27E 109.5 . . ?
C14A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C14B C27B H27J 109.5 . . ?
C14B C27B H27K 109.5 . . ?
C14B C27B H27L 109.5 . . ?
H27J C27B H27K 109.5 . . ?
H27J C27B H27L 109.5 . . ?
H27K C27B H27L 109.5 . . ?
C14C C27C H27G 109.5 . . ?
C14C C27C H27H 109.5 . . ?
C14C C27C H27I 109.5 . . ?
H27G C27C H27H 109.5 . . ?
H27G C27C H27I 109.5 . . ?
H27H C27C H27I 109.5 . . ?
C14D C27D H27A 109.5 . . ?
C14D C27D H27B 109.5 . . ?
C14D C27D H27C 109.5 . . ?
H27A C27D H27B 109.5 . . ?
H27A C27D H27C 109.5 . . ?
H27B C27D H27C 109.5 . . ?
O2A C28A O3A 122.4(4) . . ?
O2A C28A C17A 122.5(4) . . ?
O3A C28A C17A 114.9(4) . . ?
O2B C28B O3B 123.0(5) . . ?
O2B C28B C17B 120.6(5) . . ?
O3B C28B C17B 116.1(5) . . ?
O2C C28C C17C 116.6(6) . . ?
O3C C28C O2C 124.0(6) . . ?
O3C C28C C17C 119.2(5) . . ?
O2D C28D O3D 122.3(4) . . ?
O2D C28D C17D 122.5(4) . . ?
O3D C28D C17D 115.0(4) . . ?
C20A C29A H29D 109.5 . . ?
C20A C29A H29E 109.5 . . ?
C20A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C20B C29B H29J 109.5 . . ?
C20B C29B H29K 109.5 . . ?
C20B C29B H29L 109.5 . . ?
H29J C29B H29K 109.5 . . ?
H29J C29B H29L 109.5 . . ?
H29K C29B H29L 109.5 . . ?
C20C C29C H29G 109.5 . . ?
C20C C29C H29H 109.5 . . ?
C20C C29C H29I 109.5 . . ?
H29G C29C H29H 109.5 . . ?
H29G C29C H29I 109.5 . . ?
H29H C29C H29I 109.5 . . ?
C20D C29D H29A 109.5 . . ?
C20D C29D H29B 109.5 . . ?
C20D C29D H29C 109.5 . . ?
H29A C29D H29B 109.5 . . ?
H29A C29D H29C 109.5 . . ?
H29B C29D H29C 109.5 . . ?
C20A C30A H30D 109.5 . . ?
C20A C30A H30E 109.5 . . ?
C20A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C20B C30B H30J 109.5 . . ?
C20B C30B H30K 109.5 . . ?
C20B C30B H30L 109.5 . . ?
H30J C30B H30K 109.5 . . ?
H30J C30B H30L 109.5 . . ?
H30K C30B H30L 109.5 . . ?
C20C C30C H30G 109.5 . . ?
C20C C30C H30H 109.5 . . ?
C20C C30C H30I 109.5 . . ?
H30G C30C H30H 109.5 . . ?
H30G C30C H30I 109.5 . . ?
H30H C30C H30I 109.5 . . ?
C20D C30D H30A 109.5 . . ?
C20D C30D H30B 109.5 . . ?
C20D C30D H30C 109.5 . . ?
H30A C30D H30B 109.5 . . ?
H30A C30D H30C 109.5 . . ?
H30B C30D H30C 109.5 . . ?
O4A C31A H31C 109.1 . . ?
O4A C31A H31D 109.1 . . ?
O4A C31A C32A 112.4(6) . . ?
H31C C31A H31D 107.8 . . ?
C32A C31A H31C 109.1 . . ?
C32A C31A H31D 109.1 . . ?
O4B C31B H31A 112.9 . . ?
O4B C31B H31B 113(3) . . ?
O4B C31B C32B 112.8(6) . . ?
H31A C31B H31B 101.1 . . ?
C32B C31B H31A 113.0 . . ?
C32B C31B H31B 103(3) . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C31B C32B H32A 109.5 . . ?
C31B C32B H32B 109.5 . . ?
C31B C32B H32C 109.5 . . ?
H32A C32B H32B 109.5 . . ?
H32A C32B H32C 109.5 . . ?
H32B C32B H32C 109.5 . . ?
N1 C33 H33A 109.4 . . ?
N1 C33 H33B 109.4 . . ?
N1 C33 C34 111.2(5) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
N2 C34 H34A 109.8 . . ?
N2 C34 H34B 109.8 . . ?
C33 C34 N2 109.3(5) . . ?
C33 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
N2 C35 H35A 109.6 . . ?
N2 C35 H35B 109.6 . . ?
N2 C35 C36 110.4(4) . . ?
H35A C35 H35B 108.1 . . ?
C36 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
N1 C36 C35 110.4(4) . . ?
N1 C36 H36A 109.6 . . ?
N1 C36 H36B 109.6 . . ?
C35 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
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
O1A H1A 0.8400 . ?
O1A C3A 1.427(6) . ?
O1B H1B 0.8400 . ?
O1B C3B 1.442(6) . ?
O1C H1C 0.8400 . ?
O1C C3C 1.439(5) . ?
O1D H1D 0.8400 . ?
O1D C3D 1.448(6) . ?
O2A C28A 1.235(6) . ?
O2B C28B 1.233(7) . ?
O2C C28C 1.276(8) . ?
O2D C28D 1.233(6) . ?
O3A H3A 0.7298 . ?
O3A C28A 1.280(6) . ?
O3B C28B 1.275(7) . ?
O3C C28C 1.236(8) . ?
O3D H3D 0.94(3) . ?
O3D C28D 1.289(6) . ?
O4A H4A 0.98(5) . ?
O4A C31A 1.417(7) . ?
O4B H4B 0.8400 . ?
O4B C31B 1.436(7) . ?
N1 H1E 0.9100 . ?
N1 H1F 0.9100 . ?
N1 C33 1.487(8) . ?
N1 C36 1.488(8) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C34 1.503(8) . ?
N2 C35 1.475(7) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.527(7) . ?
C1A C10A 1.544(6) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.531(7) . ?
C1B C10B 1.545(6) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C2C 1.528(6) . ?
C1C C10C 1.548(6) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1D C2D 1.536(7) . ?
C1D C10D 1.541(7) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.518(8) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3B 1.527(6) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C2C C3C 1.512(6) . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C2D C3D 1.498(9) . ?
C3A H3AA 1.0000 . ?
C3A C4A 1.544(7) . ?
C3B H3B 1.0000 . ?
C3B C4B 1.537(6) . ?
C3C H3C 1.0000 . ?
C3C C4C 1.539(6) . ?
C3D H3DA 1.0000 . ?
C3D C4D 1.525(9) . ?
C4A C5A 1.580(6) . ?
C4A C23A 1.532(7) . ?
C4A C24A 1.530(8) . ?
C4B C5B 1.569(6) . ?
C4B C23B 1.545(7) . ?
C4B C24B 1.522(6) . ?
C4C C5C 1.565(6) . ?
C4C C23C 1.548(6) . ?
C4C C24C 1.530(7) . ?
C4D C5D 1.567(6) . ?
C4D C23D 1.548(7) . ?
C4D C24D 1.555(9) . ?
C5A H5A 1.0000 . ?
C5A C6A 1.528(7) . ?
C5A C10A 1.536(7) . ?
C5B H5B 1.0000 . ?
C5B C6B 1.531(6) . ?
C5B C10B 1.562(6) . ?
C5C H5C 1.0000 . ?
C5C C6C 1.537(6) . ?
C5C C10C 1.562(6) . ?
C5D H5D 1.0000 . ?
C5D C6D 1.508(7) . ?
C5D C10D 1.567(7) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C7A 1.540(6) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B C7B 1.525(6) . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C6C C7C 1.532(6) . ?
C6D H6DA 0.9900 . ?
C6D H6DB 0.9900 . ?
C6D C7D 1.528(6) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.541(6) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8B 1.536(6) . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?
C7C C8C 1.543(7) . ?
C7D H7DA 0.9900 . ?
C7D H7DB 0.9900 . ?
C7D C8D 1.539(6) . ?
C8A C9A 1.554(6) . ?
C8A C14A 1.589(6) . ?
C8A C26A 1.547(6) . ?
C8B C9B 1.565(6) . ?
C8B C14B 1.594(6) . ?
C8B C26B 1.545(6) . ?
C8C C9C 1.555(6) . ?
C8C C14C 1.587(6) . ?
C8C C26C 1.555(7) . ?
C8D C9D 1.548(6) . ?
C8D C14D 1.582(6) . ?
C8D C26D 1.549(6) . ?
C9A H9A 1.0000 . ?
C9A C10A 1.565(6) . ?
C9A C11A 1.535(6) . ?
C9B H9B 1.0000 . ?
C9B C10B 1.575(6) . ?
C9B C11B 1.542(6) . ?
C9C H9C 1.0000 . ?
C9C C10C 1.578(6) . ?
C9C C11C 1.535(6) . ?
C9D H9D 1.0000 . ?
C9D C10D 1.576(6) . ?
C9D C11D 1.543(7) . ?
C10A C25A 1.547(6) . ?
C10B C25B 1.546(6) . ?
C10C C25C 1.544(6) . ?
C10D C25D 1.548(6) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C11A C12A 1.506(6) . ?
C11B H11G 0.9900 . ?
C11B H11H 0.9900 . ?
C11B C12B 1.504(7) . ?
C11C H11E 0.9900 . ?
C11C H11F 0.9900 . ?
C11C C12C 1.512(7) . ?
C11D H11A 0.9900 . ?
C11D H11B 0.9900 . ?
C11D C12D 1.494(6) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.325(6) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.326(7) . ?
C12C H12C 0.9500 . ?
C12C C13C 1.331(7) . ?
C12D H12D 0.9500 . ?
C12D C13D 1.334(6) . ?
C13A C14A 1.537(6) . ?
C13A C18A 1.517(6) . ?
C13B C14B 1.534(6) . ?
C13B C18B 1.531(6) . ?
C13C C14C 1.530(7) . ?
C13C C18C 1.524(7) . ?
C13D C14D 1.546(6) . ?
C13D C18D 1.517(6) . ?
C14A C15A 1.548(6) . ?
C14A C27A 1.552(6) . ?
C14B C15B 1.559(6) . ?
C14B C27B 1.544(6) . ?
C14C C15C 1.563(6) . ?
C14C C27C 1.550(7) . ?
C14D C15D 1.547(6) . ?
C14D C27D 1.562(6) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.531(6) . ?
C15B H15G 0.9900 . ?
C15B H15H 0.9900 . ?
C15B C16B 1.534(7) . ?
C15C H15E 0.9900 . ?
C15C H15F 0.9900 . ?
C15C C16C 1.529(6) . ?
C15D H15A 0.9900 . ?
C15D H15B 0.9900 . ?
C15D C16D 1.536(6) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C16A C17A 1.526(6) . ?
C16B H16G 0.9900 . ?
C16B H16H 0.9900 . ?
C16B C17B 1.524(7) . ?
C16C H16E 0.9900 . ?
C16C H16F 0.9900 . ?
C16C C17C 1.529(8) . ?
C16D H16A 0.9900 . ?
C16D H16B 0.9900 . ?
C16D C17D 1.534(6) . ?
C17A C18A 1.549(6) . ?
C17A C22A 1.555(6) . ?
C17A C28A 1.537(6) . ?
C17B C18B 1.547(7) . ?
C17B C22B 1.549(7) . ?
C17B C28B 1.562(7) . ?
C17C C18C 1.542(7) . ?
C17C C22C 1.561(7) . ?
C17C C28C 1.537(7) . ?
C17D C18D 1.551(6) . ?
C17D C22D 1.554(6) . ?
C17D C28D 1.533(6) . ?
C18A H18A 1.0000 . ?
C18A C19A 1.542(6) . ?
C18B H18B 1.0000 . ?
C18B C19B 1.552(7) . ?
C18C H18C 1.0000 . ?
C18C C19C 1.550(6) . ?
C18D H18D 1.0000 . ?
C18D C19D 1.538(6) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C20A 1.536(6) . ?
C19B H19G 0.9900 . ?
C19B H19H 0.9900 . ?
C19B C20B 1.549(7) . ?
C19C H19E 0.9900 . ?
C19C H19F 0.9900 . ?
C19C C20C 1.536(7) . ?
C19D H19A 0.9900 . ?
C19D H19B 0.9900 . ?
C19D C20D 1.542(6) . ?
C20A C21A 1.524(6) . ?
C20A C29A 1.547(7) . ?
C20A C30A 1.520(6) . ?
C20B C21B 1.532(8) . ?
C20B C29B 1.523(9) . ?
C20B C30B 1.529(8) . ?
C20C C21C 1.527(8) . ?
C20C C29C 1.524(9) . ?
C20C C30C 1.547(7) . ?
C20D C21D 1.527(7) . ?
C20D C29D 1.518(7) . ?
C20D C30D 1.534(6) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C21A C22A 1.521(6) . ?
C21B H21G 0.9900 . ?
C21B H21H 0.9900 . ?
C21B C22B 1.522(7) . ?
C21C H21E 0.9900 . ?
C21C H21F 0.9900 . ?
C21C C22C 1.526(7) . ?
C21D H21A 0.9900 . ?
C21D H21B 0.9900 . ?
C21D C22D 1.527(7) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C22B H22G 0.9900 . ?
C22B H22H 0.9900 . ?
C22C H22E 0.9900 . ?
C22C H22F 0.9900 . ?
C22D H22A 0.9900 . ?
C22D H22B 0.9900 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C23B H23J 0.9800 . ?
C23B H23K 0.9800 . ?
C23B H23L 0.9800 . ?
C23C H23G 0.9800 . ?
C23C H23H 0.9800 . ?
C23C H23I 0.9800 . ?
C23D H23A 0.9800 . ?
C23D H23B 0.9800 . ?
C23D H23C 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C24B H24J 0.9800 . ?
C24B H24K 0.9800 . ?
C24B H24L 0.9800 . ?
C24C H24G 0.9800 . ?
C24C H24H 0.9800 . ?
C24C H24I 0.9800 . ?
C24D H24A 0.9800 . ?
C24D H24B 0.9800 . ?
C24D H24C 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C25B H25J 0.9800 . ?
C25B H25K 0.9800 . ?
C25B H25L 0.9800 . ?
C25C H25G 0.9800 . ?
C25C H25H 0.9800 . ?
C25C H25I 0.9800 . ?
C25D H25A 0.9800 . ?
C25D H25B 0.9800 . ?
C25D H25C 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C26B H26J 0.9800 . ?
C26B H26K 0.9800 . ?
C26B H26L 0.9800 . ?
C26C H26G 0.9800 . ?
C26C H26H 0.9800 . ?
C26C H26I 0.9800 . ?
C26D H26A 0.9800 . ?
C26D H26B 0.9800 . ?
C26D H26C 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C27B H27J 0.9800 . ?
C27B H27K 0.9800 . ?
C27B H27L 0.9800 . ?
C27C H27G 0.9800 . ?
C27C H27H 0.9800 . ?
C27C H27I 0.9800 . ?
C27D H27A 0.9800 . ?
C27D H27B 0.9800 . ?
C27D H27C 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C29B H29J 0.9800 . ?
C29B H29K 0.9800 . ?
C29B H29L 0.9800 . ?
C29C H29G 0.9800 . ?
C29C H29H 0.9800 . ?
C29C H29I 0.9800 . ?
C29D H29A 0.9800 . ?
C29D H29B 0.9800 . ?
C29D H29C 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C30B H30J 0.9800 . ?
C30B H30K 0.9800 . ?
C30B H30L 0.9800 . ?
C30C H30G 0.9800 . ?
C30C H30H 0.9800 . ?
C30C H30I 0.9800 . ?
C30D H30A 0.9800 . ?
C30D H30B 0.9800 . ?
C30D H30C 0.9800 . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32A 1.481(10) . ?
C31B H31A 0.8800 . ?
C31B H31B 1.16(7) . ?
C31B C32B 1.480(10) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C32B H32A 0.9800 . ?
C32B H32B 0.9800 . ?
C32B H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.501(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.498(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1A H1A O3B 0.84 2.42 3.020(7) 128.6 1_344 yes
O1B H1B O2A 0.84 1.92 2.734(5) 162.0 1_655 yes
O1C H1C O2D 0.84 1.93 2.739(5) 162.6 1_655 yes
O1D H1D O2C 0.84 1.96 2.681(6) 143.6 1_466 yes
O3A H3A O4A 0.73 1.92 2.567(5) 147.8 . yes
O3D H3D O4B 0.94(3) 1.63(4) 2.557(5) 171(7) . yes
O4A H4A O1B 0.98(5) 1.75(6) 2.657(5) 153(5) . yes
O4B H4B O1C 0.84 1.84 2.661(5) 165.6 . yes
N1 H1E O3B 0.91 1.80 2.646(6) 153.1 . yes
N1 H1F O2C 0.91 1.77 2.681(6) 174.9 1_455 yes
N2 H2A O2B 0.91 1.91 2.777(6) 158.4 1_655 yes
N2 H2B O3C 0.91 1.81 2.615(6) 145.7 . yes
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
O1A C3A C4A C5A -174.4(4) . . . . ?
O1A C3A C4A C23A -50.0(6) . . . . ?
O1A C3A C4A C24A 68.3(5) . . . . ?
O1B C3B C4B C5B -174.1(3) . . . . ?
O1B C3B C4B C23B -48.6(5) . . . . ?
O1B C3B C4B C24B 69.3(4) . . . . ?
O1C C3C C4C C5C -175.2(3) . . . . ?
O1C C3C C4C C23C -49.3(5) . . . . ?
O1C C3C C4C C24C 67.8(4) . . . . ?
O1D C3D C4D C5D -171.5(4) . . . . ?
O1D C3D C4D C23D -46.7(6) . . . . ?
O1D C3D C4D C24D 70.5(5) . . . . ?
N1 C33 C34 N2 56.9(6) . . . . ?
N2 C35 C36 N1 -58.0(6) . . . . ?
C1A C2A C3A O1A 177.7(4) . . . . ?
C1A C2A C3A C4A 56.2(5) . . . . ?
C1B C2B C3B O1B -178.0(4) . . . . ?
C1B C2B C3B C4B 57.9(5) . . . . ?
C1C C2C C3C O1C -178.3(3) . . . . ?
C1C C2C C3C C4C 57.4(5) . . . . ?
C1D C2D C3D O1D 174.5(4) . . . . ?
C1D C2D C3D C4D 54.3(6) . . . . ?
C2A C1A C10A C5A 52.4(5) . . . . ?
C2A C1A C10A C9A 166.9(4) . . . . ?
C2A C1A C10A C25A -71.1(5) . . . . ?
C2A C3A C4A C5A -50.8(5) . . . . ?
C2A C3A C4A C23A 73.7(5) . . . . ?
C2A C3A C4A C24A -168.1(4) . . . . ?
C2B C1B C10B C5B 52.8(4) . . . . ?
C2B C1B C10B C9B 167.0(3) . . . . ?
C2B C1B C10B C25B -69.8(4) . . . . ?
C2B C3B C4B C5B -52.5(5) . . . . ?
C2B C3B C4B C23B 73.0(5) . . . . ?
C2B C3B C4B C24B -169.1(4) . . . . ?
C2C C1C C10C C5C 51.6(4) . . . . ?
C2C C1C C10C C9C 165.5(3) . . . . ?
C2C C1C C10C C25C -71.2(4) . . . . ?
C2C C3C C4C C5C -53.1(5) . . . . ?
C2C C3C C4C C23C 72.8(5) . . . . ?
C2C C3C C4C C24C -170.1(4) . . . . ?
C2D C1D C10D C5D 53.6(5) . . . . ?
C2D C1D C10D C9D 167.1(4) . . . . ?
C2D C1D C10D C25D -69.8(6) . . . . ?
C2D C3D C4D C5D -49.2(6) . . . . ?
C2D C3D C4D C23D 75.6(6) . . . . ?
C2D C3D C4D C24D -167.3(4) . . . . ?
C3A C4A C5A C6A -178.5(4) . . . . ?
C3A C4A C5A C10A 50.0(5) . . . . ?
C3B C4B C5B C6B -177.7(4) . . . . ?
C3B C4B C5B C10B 50.7(5) . . . . ?
C3C C4C C5C C6C -177.7(4) . . . . ?
C3C C4C C5C C10C 52.2(5) . . . . ?
C3D C4D C5D C6D -179.8(4) . . . . ?
C3D C4D C5D C10D 50.2(5) . . . . ?
C4A C5A C6A C7A 162.0(4) . . . . ?
C4A C5A C10A C1A -51.2(5) . . . . ?
C4A C5A C10A C9A -166.5(4) . . . . ?
C4A C5A C10A C25A 68.8(5) . . . . ?
C4B C5B C6B C7B 162.1(4) . . . . ?
C4B C5B C10B C1B -51.3(5) . . . . ?
C4B C5B C10B C9B -166.9(4) . . . . ?
C4B C5B C10B C25B 67.8(5) . . . . ?
C4C C5C C6C C7C 162.0(4) . . . . ?
C4C C5C C10C C1C -51.7(5) . . . . ?
C4C C5C C10C C9C -167.1(4) . . . . ?
C4C C5C C10C C25C 67.0(5) . . . . ?
C4D C5D C6D C7D 163.3(4) . . . . ?
C4D C5D C10D C1D -53.2(5) . . . . ?
C4D C5D C10D C9D -168.3(4) . . . . ?
C4D C5D C10D C25D 67.0(5) . . . . ?
C5A C6A C7A C8A 54.1(5) . . . . ?
C5B C6B C7B C8B 56.1(5) . . . . ?
C5C C6C C7C C8C 56.8(5) . . . . ?
C5D C6D C7D C8D 56.2(5) . . . . ?
C6A C5A C10A C1A 176.1(3) . . . . ?
C6A C5A C10A C9A 60.8(4) . . . . ?
C6A C5A C10A C25A -63.8(5) . . . . ?
C6A C7A C8A C9A -44.2(5) . . . . ?
C6A C7A C8A C14A -162.4(3) . . . . ?
C6A C7A C8A C26A 78.1(4) . . . . ?
C6B C5B C10B C1B 175.5(4) . . . . ?
C6B C5B C10B C9B 59.8(4) . . . . ?
C6B C5B C10B C25B -65.4(5) . . . . ?
C6B C7B C8B C9B -46.8(5) . . . . ?
C6B C7B C8B C14B -165.3(4) . . . . ?
C6B C7B C8B C26B 73.9(5) . . . . ?
C6C C5C C10C C1C 176.3(3) . . . . ?
C6C C5C C10C C9C 60.9(4) . . . . ?
C6C C5C C10C C25C -65.0(5) . . . . ?
C6C C7C C8C C9C -47.0(5) . . . . ?
C6C C7C C8C C14C -165.4(4) . . . . ?
C6C C7C C8C C26C 74.2(5) . . . . ?
C6D C5D C10D C1D 175.6(4) . . . . ?
C6D C5D C10D C9D 60.4(5) . . . . ?
C6D C5D C10D C25D -64.3(5) . . . . ?
C6D C7D C8D C9D -46.8(5) . . . . ?
C6D C7D C8D C14D -165.3(4) . . . . ?
C6D C7D C8D C26D 75.1(5) . . . . ?
C7A C8A C9A C10A 45.6(5) . . . . ?
C7A C8A C9A C11A 178.4(4) . . . . ?
C7A C8A C14A C13A 179.9(3) . . . . ?
C7A C8A C14A C15A -57.0(4) . . . . ?
C7A C8A C14A C27A 61.7(4) . . . . ?
C7B C8B C9B C10B 47.6(5) . . . . ?
C7B C8B C9B C11B 179.3(4) . . . . ?
C7B C8B C14B C13B 179.6(4) . . . . ?
C7B C8B C14B C15B -58.3(5) . . . . ?
C7B C8B C14B C27B 60.9(5) . . . . ?
C7C C8C C9C C10C 47.8(5) . . . . ?
C7C C8C C9C C11C 179.3(4) . . . . ?
C7C C8C C14C C13C 179.2(4) . . . . ?
C7C C8C C14C C15C -57.7(5) . . . . ?
C7C C8C C14C C27C 60.6(5) . . . . ?
C7D C8D C9D C10D 47.9(5) . . . . ?
C7D C8D C9D C11D 179.5(4) . . . . ?
C7D C8D C14D C13D -178.9(3) . . . . ?
C7D C8D C14D C15D -55.0(5) . . . . ?
C7D C8D C14D C27D 63.8(4) . . . . ?
C8A C9A C10A C1A -169.9(4) . . . . ?
C8A C9A C10A C5A -53.4(5) . . . . ?
C8A C9A C10A C25A 71.5(5) . . . . ?
C8A C9A C11A C12A 34.0(5) . . . . ?
C8A C14A C15A C16A -158.8(4) . . . . ?
C8B C9B C10B C1B -169.6(4) . . . . ?
C8B C9B C10B C5B -54.0(5) . . . . ?
C8B C9B C10B C25B 70.9(5) . . . . ?
C8B C9B C11B C12B 32.2(5) . . . . ?
C8B C14B C15B C16B -158.6(4) . . . . ?
C8C C9C C10C C1C -169.8(3) . . . . ?
C8C C9C C10C C5C -55.0(5) . . . . ?
C8C C9C C10C C25C 70.9(5) . . . . ?
C8C C9C C11C C12C 32.7(6) . . . . ?
C8C C14C C15C C16C -160.3(4) . . . . ?
C8D C9D C10D C1D -169.2(4) . . . . ?
C8D C9D C10D C5D -54.1(5) . . . . ?
C8D C9D C10D C25D 70.7(5) . . . . ?
C8D C9D C11D C12D 30.7(5) . . . . ?
C8D C14D C15D C16D -156.6(4) . . . . ?
C9A C8A C14A C13A 59.8(4) . . . . ?
C9A C8A C14A C15A -177.1(4) . . . . ?
C9A C8A C14A C27A -58.4(4) . . . . ?
C9A C11A C12A C13A -3.3(7) . . . . ?
C9B C8B C14B C13B 59.7(4) . . . . ?
C9B C8B C14B C15B -178.1(3) . . . . ?
C9B C8B C14B C27B -59.0(4) . . . . ?
C9B C11B C12B C13B -3.1(7) . . . . ?
C9C C8C C14C C13C 59.5(4) . . . . ?
C9C C8C C14C C15C -177.3(4) . . . . ?
C9C C8C C14C C27C -59.0(5) . . . . ?
C9C C11C C12C C13C -3.7(7) . . . . ?
C9D C8D C14D C13D 61.2(4) . . . . ?
C9D C8D C14D C15D -174.9(4) . . . . ?
C9D C8D C14D C27D -56.1(4) . . . . ?
C9D C11D C12D C13D -0.8(7) . . . . ?
C10A C1A C2A C3A -56.2(5) . . . . ?
C10A C5A C6A C7A -63.5(5) . . . . ?
C10A C9A C11A C12A 168.4(4) . . . . ?
C10B C1B C2B C3B -57.5(5) . . . . ?
C10B C5B C6B C7B -63.0(5) . . . . ?
C10B C9B C11B C12B 165.5(4) . . . . ?
C10C C1C C2C C3C -56.4(5) . . . . ?
C10C C5C C6C C7C -64.0(5) . . . . ?
C10C C9C C11C C12C 166.1(4) . . . . ?
C10D C1D C2D C3D -56.0(6) . . . . ?
C10D C5D C6D C7D -63.6(5) . . . . ?
C10D C9D C11D C12D 163.7(4) . . . . ?
C11A C9A C10A C1A 59.2(5) . . . . ?
C11A C9A C10A C5A 175.6(4) . . . . ?
C11A C9A C10A C25A -59.4(5) . . . . ?
C11A C12A C13A C14A 2.3(7) . . . . ?
C11A C12A C13A C18A 178.0(4) . . . . ?
C11B C9B C10B C1B 60.1(5) . . . . ?
C11B C9B C10B C5B 175.7(4) . . . . ?
C11B C9B C10B C25B -59.4(5) . . . . ?
C11B C12B C13B C14B 4.0(7) . . . . ?
C11B C12B C13B C18B 179.3(4) . . . . ?
C11C C9C C10C C1C 59.8(5) . . . . ?
C11C C9C C10C C5C 174.6(4) . . . . ?
C11C C9C C10C C25C -59.5(5) . . . . ?
C11C C12C C13C C14C 4.1(7) . . . . ?
C11C C12C C13C C18C -179.9(4) . . . . ?
C11D C9D C10D C1D 60.6(5) . . . . ?
C11D C9D C10D C5D 175.7(4) . . . . ?
C11D C9D C10D C25D -59.4(5) . . . . ?
C11D C12D C13D C14D 2.7(7) . . . . ?
C11D C12D C13D C18D 178.5(4) . . . . ?
C12A C13A C14A C8A -30.8(5) . . . . ?
C12A C13A C14A C15A -152.9(4) . . . . ?
C12A C13A C14A C27A 91.0(5) . . . . ?
C12A C13A C18A C17A 145.3(4) . . . . ?
C12A C13A C18A C19A -87.4(5) . . . . ?
C12B C13B C14B C8B -32.7(6) . . . . ?
C12B C13B C14B C15B -153.5(4) . . . . ?
C12B C13B C14B C27B 89.3(5) . . . . ?
C12B C13B C18B C17B 145.0(5) . . . . ?
C12B C13B C18B C19B -89.4(5) . . . . ?
C12C C13C C14C C8C -32.3(6) . . . . ?
C12C C13C C14C C15C -154.1(4) . . . . ?
C12C C13C C14C C27C 89.9(5) . . . . ?
C12C C13C C18C C17C 146.5(5) . . . . ?
C12C C13C C18C C19C -87.2(5) . . . . ?
C12D C13D C14D C8D -33.0(5) . . . . ?
C12D C13D C14D C15D -154.8(4) . . . . ?
C12D C13D C14D C27D 88.5(5) . . . . ?
C12D C13D C18D C17D 145.5(4) . . . . ?
C12D C13D C18D C19D -87.3(5) . . . . ?
C13A C14A C15A C16A -38.1(5) . . . . ?
C13A C18A C19A C20A -180.0(4) . . . . ?
C13B C14B C15B C16B -38.4(5) . . . . ?
C13B C18B C19B C20B 179.5(4) . . . . ?
C13C C14C C15C C16C -39.0(6) . . . . ?
C13C C18C C19C C20C 179.1(4) . . . . ?
C13D C14D C15D C16D -35.8(5) . . . . ?
C13D C18D C19D C20D 180.0(4) . . . . ?
C14A C8A C9A C10A 164.9(4) . . . . ?
C14A C8A C9A C11A -62.4(4) . . . . ?
C14A C13A C18A C17A -39.0(5) . . . . ?
C14A C13A C18A C19A 88.3(4) . . . . ?
C14A C15A C16A C17A 55.1(5) . . . . ?
C14B C8B C9B C10B 168.0(3) . . . . ?
C14B C8B C9B C11B -60.3(5) . . . . ?
C14B C13B C18B C17B -39.6(6) . . . . ?
C14B C13B C18B C19B 86.0(5) . . . . ?
C14B C15B C16B C17B 56.3(5) . . . . ?
C14C C8C C9C C10C 168.0(4) . . . . ?
C14C C8C C9C C11C -60.4(5) . . . . ?
C14C C13C C18C C17C -37.5(6) . . . . ?
C14C C13C C18C C19C 88.8(5) . . . . ?
C14C C15C C16C C17C 57.4(6) . . . . ?
C14D C8D C9D C10D 167.7(4) . . . . ?
C14D C8D C9D C11D -60.8(5) . . . . ?
C14D C13D C18D C17D -38.8(5) . . . . ?
C14D C13D C18D C19D 88.5(4) . . . . ?
C14D C15D C16D C17D 54.6(5) . . . . ?
C15A C16A C17A C18A -60.8(4) . . . . ?
C15A C16A C17A C22A 175.7(3) . . . . ?
C15A C16A C17A C28A 60.4(5) . . . . ?
C15B C16B C17B C18B -62.2(5) . . . . ?
C15B C16B C17B C22B 175.7(4) . . . . ?
C15B C16B C17B C28B 60.2(5) . . . . ?
C15C C16C C17C C18C -62.9(5) . . . . ?
C15C C16C C17C C22C 173.9(4) . . . . ?
C15C C16C C17C C28C 58.6(5) . . . . ?
C15D C16D C17D C18D -62.8(5) . . . . ?
C15D C16D C17D C22D 174.3(3) . . . . ?
C15D C16D C17D C28D 59.1(5) . . . . ?
C16A C17A C18A C13A 51.4(5) . . . . ?
C16A C17A C18A C19A -75.9(4) . . . . ?
C16A C17A C22A C21A 73.0(5) . . . . ?
C16A C17A C28A O2A -145.8(4) . . . . ?
C16A C17A C28A O3A 38.1(5) . . . . ?
C16B C17B C18B C13B 52.9(5) . . . . ?
C16B C17B C18B C19B -72.5(5) . . . . ?
C16B C17B C22B C21B 69.2(6) . . . . ?
C16B C17B C28B O2B -141.9(5) . . . . ?
C16B C17B C28B O3B 44.5(6) . . . . ?
C16C C17C C18C C13C 52.0(5) . . . . ?
C16C C17C C18C C19C -74.1(5) . . . . ?
C16C C17C C22C C21C 71.3(6) . . . . ?
C16C C17C C28C O2C 52.9(6) . . . . ?
C16C C17C C28C O3C -130.9(6) . . . . ?
C16D C17D C18D C13D 53.2(5) . . . . ?
C16D C17D C18D C19D -74.1(4) . . . . ?
C16D C17D C22D C21D 71.0(5) . . . . ?
C16D C17D C28D O2D -149.3(4) . . . . ?
C16D C17D C28D O3D 35.4(5) . . . . ?
C17A C18A C19A C20A -52.6(5) . . . . ?
C17B C18B C19B C20B -54.3(6) . . . . ?
C17C C18C C19C C20C -53.9(6) . . . . ?
C17D C18D C19D C20D -53.0(5) . . . . ?
C18A C13A C14A C8A 153.6(4) . . . . ?
C18A C13A C14A C15A 31.5(5) . . . . ?
C18A C13A C14A C27A -84.6(4) . . . . ?
C18A C17A C22A C21A -49.4(5) . . . . ?
C18A C17A C28A O2A -24.7(6) . . . . ?
C18A C17A C28A O3A 159.3(4) . . . . ?
C18A C19A C20A C21A 56.3(5) . . . . ?
C18A C19A C20A C29A -64.2(5) . . . . ?
C18A C19A C20A C30A 175.6(4) . . . . ?
C18B C13B C14B C8B 152.0(4) . . . . ?
C18B C13B C14B C15B 31.3(6) . . . . ?
C18B C13B C14B C27B -86.0(5) . . . . ?
C18B C17B C22B C21B -52.1(6) . . . . ?
C18B C17B C28B O2B -21.0(6) . . . . ?
C18B C17B C28B O3B 165.5(5) . . . . ?
C18B C19B C20B C21B 54.0(6) . . . . ?
C18B C19B C20B C29B -68.9(6) . . . . ?
C18B C19B C20B C30B 171.5(5) . . . . ?
C18C C13C C14C C8C 151.8(4) . . . . ?
C18C C13C C14C C15C 30.0(6) . . . . ?
C18C C13C C14C C27C -86.0(5) . . . . ?
C18C C17C C22C C21C -51.0(7) . . . . ?
C18C C17C C28C O2C 172.9(5) . . . . ?
C18C C17C C28C O3C -10.8(7) . . . . ?
C18C C19C C20C C21C 55.1(6) . . . . ?
C18C C19C C20C C29C -68.8(6) . . . . ?
C18C C19C C20C C30C 172.4(5) . . . . ?
C18D C13D C14D C8D 151.2(4) . . . . ?
C18D C13D C14D C15D 29.5(5) . . . . ?
C18D C13D C14D C27D -87.2(4) . . . . ?
C18D C17D C22D C21D -50.4(5) . . . . ?
C18D C17D C28D O2D -28.1(6) . . . . ?
C18D C17D C28D O3D 156.6(4) . . . . ?
C18D C19D C20D C21D 56.8(5) . . . . ?
C18D C19D C20D C29D -65.0(5) . . . . ?
C18D C19D C20D C30D 174.8(4) . . . . ?
C19A C20A C21A C22A -57.7(5) . . . . ?
C19B C20B C21B C22B -53.6(6) . . . . ?
C19C C20C C21C C22C -54.8(6) . . . . ?
C19D C20D C21D C22D -58.7(5) . . . . ?
C20A C21A C22A C17A 56.2(5) . . . . ?
C20B C21B C22B C17B 55.3(6) . . . . ?
C20C C21C C22C C17C 54.5(7) . . . . ?
C20D C21D C22D C17D 57.3(5) . . . . ?
C22A C17A C18A C13A 174.4(4) . . . . ?
C22A C17A C18A C19A 47.1(5) . . . . ?
C22A C17A C28A O2A 95.0(5) . . . . ?
C22A C17A C28A O3A -81.0(4) . . . . ?
C22B C17B C18B C13B 175.9(4) . . . . ?
C22B C17B C18B C19B 50.5(5) . . . . ?
C22B C17B C28B O2B 97.9(6) . . . . ?
C22B C17B C28B O3B -75.6(6) . . . . ?
C22C C17C C18C C13C 175.8(4) . . . . ?
C22C C17C C18C C19C 49.7(6) . . . . ?
C22C C17C C28C O2C -66.6(6) . . . . ?
C22C C17C C28C O3C 109.6(6) . . . . ?
C22D C17D C18D C13D 175.5(4) . . . . ?
C22D C17D C18D C19D 48.2(5) . . . . ?
C22D C17D C28D O2D 91.6(5) . . . . ?
C22D C17D C28D O3D -83.6(5) . . . . ?
C23A C4A C5A C6A 59.0(6) . . . . ?
C23A C4A C5A C10A -72.5(6) . . . . ?
C23B C4B C5B C6B 58.7(5) . . . . ?
C23B C4B C5B C10B -72.9(5) . . . . ?
C23C C4C C5C C6C 58.4(5) . . . . ?
C23C C4C C5C C10C -71.7(5) . . . . ?
C23D C4D C5D C6D 56.5(6) . . . . ?
C23D C4D C5D C10D -73.5(6) . . . . ?
C24A C4A C5A C6A -61.5(5) . . . . ?
C24A C4A C5A C10A 167.0(4) . . . . ?
C24B C4B C5B C6B -61.4(5) . . . . ?
C24B C4B C5B C10B 166.9(4) . . . . ?
C24C C4C C5C C6C -61.5(5) . . . . ?
C24C C4C C5C C10C 168.4(4) . . . . ?
C24D C4D C5D C6D -62.1(6) . . . . ?
C24D C4D C5D C10D 167.9(4) . . . . ?
C26A C8A C9A C10A -74.8(5) . . . . ?
C26A C8A C9A C11A 58.0(5) . . . . ?
C26A C8A C14A C13A -61.5(4) . . . . ?
C26A C8A C14A C15A 61.6(4) . . . . ?
C26A C8A C14A C27A -179.7(4) . . . . ?
C26B C8B C9B C10B -72.2(5) . . . . ?
C26B C8B C9B C11B 59.4(5) . . . . ?
C26B C8B C14B C13B -60.2(5) . . . . ?
C26B C8B C14B C15B 61.9(4) . . . . ?
C26B C8B C14B C27B -178.9(4) . . . . ?
C26C C8C C9C C10C -72.1(5) . . . . ?
C26C C8C C9C C11C 59.5(5) . . . . ?
C26C C8C C14C C13C -61.1(5) . . . . ?
C26C C8C C14C C15C 62.1(5) . . . . ?
C26C C8C C14C C27C -179.6(4) . . . . ?
C26D C8D C9D C10D -72.2(5) . . . . ?
C26D C8D C9D C11D 59.3(5) . . . . ?
C26D C8D C14D C13D -59.9(4) . . . . ?
C26D C8D C14D C15D 63.9(4) . . . . ?
C26D C8D C14D C27D -177.3(4) . . . . ?
C27A C14A C15A C16A 78.5(4) . . . . ?
C27B C14B C15B C16B 78.9(5) . . . . ?
C27C C14C C15C C16C 77.4(5) . . . . ?
C27D C14D C15D C16D 80.8(5) . . . . ?
C28A C17A C18A C13A -70.5(5) . . . . ?
C28A C17A C18A C19A 162.2(4) . . . . ?
C28A C17A C22A C21A -167.8(4) . . . . ?
C28B C17B C18B C13B -68.8(5) . . . . ?
C28B C17B C18B C19B 165.9(4) . . . . ?
C28B C17B C22B C21B -171.8(5) . . . . ?
C28C C17C C18C C13C -67.3(6) . . . . ?
C28C C17C C18C C19C 166.6(4) . . . . ?
C28C C17C C22C C21C -171.8(5) . . . . ?
C28D C17D C18D C13D -69.4(5) . . . . ?
C28D C17D C18D C19D 163.3(4) . . . . ?
C28D C17D C22D C21D -169.2(4) . . . . ?
C29A C20A C21A C22A 63.5(5) . . . . ?
C29B C20B C21B C22B 68.2(6) . . . . ?
C29C C20C C21C C22C 68.6(6) . . . . ?
C29D C20D C21D C22D 63.4(5) . . . . ?
C30A C20A C21A C22A -177.7(4) . . . . ?
C30B C20B C21B C22B -170.4(5) . . . . ?
C30C C20C C21C C22C -172.7(5) . . . . ?
C30D C20D C21D C22D -177.0(4) . . . . ?
C33 N1 C36 C35 55.7(6) . . . . ?
C34 N2 C35 C36 59.8(6) . . . . ?
C35 N2 C34 C33 -58.9(6) . . . . ?
C36 N1 C33 C34 -55.9(6) . . . . ?
