data_116_2a_auto
_audit_creation_date               2022-08-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C26 H34 N4 O4'
_chemical_formula_sum              'C26 H34 N4 O4'
_chemical_formula_weight           466.57
_chemical_absolute_configuration   ad
_chemical_melting_point            ?
_chemical_oxdiff_formula           CNO
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'

_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        'triclinic'
_space_group_IT_number             1
_space_group_name_H-M_alt          'P 1'
_space_group_name_Hall             'P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'

_cell_length_a                     11.71689(10)
_cell_length_b                     12.48435(11)
_cell_length_c                     18.50168(17)
_cell_angle_alpha                  106.0118(8)
_cell_angle_beta                   98.5748(7)
_cell_angle_gamma                  102.2048(7)
_cell_volume                       2479.85(4)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      59967
_cell_measurement_temperature      100.00(10)
_cell_measurement_theta_max        76.4270
_cell_measurement_theta_min        2.5650
_shelx_estimated_absorpt_T_max     0.966
_shelx_estimated_absorpt_T_min     0.820
_exptl_absorpt_coefficient_mu      0.688
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.81827
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              white
_exptl_crystal_colour_primary      white
_exptl_crystal_density_diffrn      1.250
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1000
_exptl_crystal_size_max            0.3
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0315
_diffrn_reflns_av_unetI/netI       0.0220
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         14
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         15
_diffrn_reflns_limit_k_min         -15
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -22
_diffrn_reflns_number              94748
_diffrn_reflns_point_group_measured_fraction_full  0.973
_diffrn_reflns_point_group_measured_fraction_max  0.971
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           68.247
_diffrn_reflns_theta_min           2.547
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.00(10)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.9999
_diffrn_measured_fraction_theta_max  0.9557
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     76.00 105.00   0.50    0.07    --   47.62  57.00 162.00   58
  2  ω     25.00  51.00   0.50    0.07    --   47.62  77.00   0.00   52
  3  ω     42.00  73.00   0.50    0.07    --   47.62  19.00 -30.00   62
  4  ω     78.00 117.00   0.50    0.07    --   47.62  19.00 -30.00   78
  5  ω     25.00  57.00   0.50    0.07    --   47.62  77.00-180.00   64
  6  ω    -46.00 -16.00   0.50    0.07    --    4.00 129.00  28.76   60
  7  ω     -5.00  23.00   0.50    0.07    --   24.00  93.00 139.43   56
  8  ω    -19.00   6.00   0.50    0.07    --   16.00 103.00  74.45   50
  9  ω     14.00  39.00   0.50    0.07    --   44.00  92.00  87.46   50
 10  ω    -38.00 -12.00   0.50    0.07    --    8.00 124.00 -20.63   52
 11  ω      1.00  26.00   0.50    0.07    --   32.00  95.00 -66.11   50
 12  ω     16.00  41.00   0.50    0.07    --   44.00  89.00-119.21   50
 13  ω     -9.00  38.00   0.50    0.07    --   20.00  92.00-141.05   94
 14  ω     15.00  40.00   0.50    0.07    --   44.00  91.00 -53.41   50
 15  ω     11.00  36.00   0.50    0.07    --   40.00  91.00  12.22   50
 16  ω     33.00  62.00   0.50    0.07    --   56.00  77.00  61.59   58
 17  ω     37.00  62.00   0.50    0.07    --   60.00  77.00 136.74   50
 18  ω     81.00 106.00   0.50    0.07    --   64.00  77.00   0.03   50
 19  ω     41.00  72.00   0.50    0.07    --   64.00  77.00   0.03   62
 20  ω     37.00  64.00   0.50    0.07    --   60.00  77.00-121.99   54
 21  ω     43.00  79.00   0.50    0.07    --   64.00  77.00-163.20   72
 22  ω     35.00  61.00   0.50    0.07    --   56.00  76.00 -22.91   52
 23  ω     85.00 112.00   0.50    0.07    --   56.00  76.00 -22.91   54
 24  ω     34.00  65.00   0.50    0.07    --   56.00  76.00 111.03   62
 25  ω     45.00  71.00   0.50    0.07    --   68.00  77.00 143.31   52
 26  ω     46.00  72.00   0.50    0.07    --   68.00  76.00 158.72   52
 27  ω     47.00  73.00   0.50    0.07    --   68.00  76.00 127.69   52
 28  ω     36.00  62.00   0.50    0.07    --   56.00  75.00 -59.56   52
 29  ω     43.00  69.00   0.50    0.07    --   64.00  73.00-171.02   52
 30  ω     34.00  60.00   0.50    0.07    --   56.00  75.00 -80.64   52
 31  ω     43.00  69.00   0.50    0.07    --   64.00  72.00 -27.45   52
 32  ω    135.00 172.00   0.50    0.26    --  106.81  57.00 162.00   74
 33  ω     42.00  67.00   0.50    0.26    --  106.81 -94.00 120.00   50
 34  ω     76.00 102.00   0.50    0.26    --  106.81 -94.00 120.00   52
 35  ω     36.00  61.00   0.50    0.26    --  106.81 -94.00 -60.00   50
 36  ω     77.00 102.00   0.50    0.26    --  106.81 -94.00 -60.00   50
 37  ω     55.00 112.00   0.50    0.26    --  106.81-125.00-150.00  114
 38  ω     21.00  95.00   0.50    0.07    --   47.62-125.00 -90.00  148
 39  ω    -23.00  26.00   0.50    0.07    --   47.62 -57.00  20.00   98
 40  ω     28.00  59.00   0.50    0.07    --   47.62 -57.00  20.00   62
 41  ω     35.00  73.00   0.50    0.26    --  106.81 -61.00 150.00   76
 42  ω     36.00  68.00   0.50    0.26    --  106.81 -57.00  20.00   64
 43  ω     61.00 105.00   0.50    0.26    --  106.81 -77.00  30.00   88
 44  ω     35.00  75.00   0.50    0.26    --  106.81 -61.00 -30.00   80
 45  ω     36.00  75.00   0.50    0.26    --  106.81 -61.00-180.00   78
 46  ω   -173.00 -79.00   0.50    0.26    -- -100.00 -80.00-134.35  188
 47  ω   -164.00-121.00   0.50    0.26    --  -92.00 -77.00 -69.20   86
 48  ω    -99.00 -69.00   0.50    0.26    --  -92.00 -77.00 -69.20   60
 49  ω    -79.00 -28.00   0.50    0.07    --  -47.62 -77.00-180.00  102
 50  ω    -82.00 -49.00   0.50    0.07    --  -72.00 -77.00  28.00   66
 51  ω   -126.00-101.00   0.50    0.26    --  -92.00 -77.00 148.44   50
 52  ω    -95.00 -69.00   0.50    0.26    --  -92.00 -77.00 148.44   52
 53  ω    -90.00 -65.00   0.50    0.26    --  -88.00 -76.00 157.13   50
 54  ω    -96.00 -57.00   0.50    0.26    --  -80.00 -76.00 175.49   78
 55  ω   -170.00 -77.00   0.50    0.26    -- -100.00 -77.00 130.33  186
 56  ω   -163.00-112.00   0.50    0.26    --  -92.00 -76.00 -40.87  102
 57  ω   -135.00 -75.00   0.50    0.26    --  -96.00 -76.00 -89.65  120
 58  ω    -79.00 -53.00   0.50    0.07    --  -76.00 -76.00-159.02   52
 59  ω    -94.00 -69.00   0.50    0.26    --  -92.00 -76.00 -40.87   50
 60  ω    -86.00 -57.00   0.50    0.26    --  -80.00 -76.00   6.51   58
 61  ω    -93.00 -66.00   0.50    0.26    --  -88.00 -75.00 -66.79   54
 62  ω   -164.00 -69.00   0.50    0.26    --  -92.00 -76.00  90.04  190
 63  ω   -157.00 -99.00   0.50    0.26    --  -92.00 -75.00  71.32  116
 64  ω   -153.00-105.00   0.50    0.26    --  -88.00 -76.00 157.13   96
 65  ω   -164.00 -70.00   0.50    0.26    --  -92.00 -75.00 104.07  188
 66  ω    -95.00 -70.00   0.50    0.26    --  -92.00 -75.00  71.32   50
 67  ω    -78.00 -52.00   0.50    0.07    --  -72.00 -75.00  43.62   52
 68  ω    -80.00 -54.00   0.50    0.07    --  -76.00 -75.00-120.87   52
 69  ω    -91.00 -66.00   0.50    0.26    --  -88.00 -74.00-118.43   50
 70  ω   -123.00 -54.00   0.50    0.07    --  -76.00 -74.00-176.24  138
 71  ω   -150.00-124.00   0.50    0.26    --  -88.00 -74.00-118.43   52
 72  ω    -68.00 -42.00   0.50    0.07    --  -64.00 -74.00  26.62   52
 73  ω    -80.00 -54.00   0.50    0.07    --  -76.00 -74.00  83.91   52
 74  ω   -140.00 -66.00   0.50    0.26    --  -88.00 -74.00 121.80  148
 75  ω   -132.00 -67.00   0.50    0.26    --  -88.00 -74.00 131.82  130
 76  ω    -84.00 -58.00   0.50    0.07    --  -76.00 -73.00  19.57   52
 77  ω    -92.00 -63.00   0.50    0.26    --  -84.00 -73.00  68.75   58
 78  ω   -152.00 -66.00   0.50    0.26    --  -88.00 -74.00  29.89  172
 79  ω   -165.00 -71.00   0.50    0.26    --  -92.00 -73.00  53.86  188
 80  ω    -80.00 -55.00   0.50    0.07    --  -76.00 -73.00 -80.51   50
 81  ω    -85.00 -59.00   0.50    0.26    --  -80.00 -73.00 -34.22   52
 82  ω   -108.00 -64.00   0.50    0.26    --  -84.00 -73.00 -97.47   88
 83  ω    -82.00 -50.00   0.50    0.07    --  -72.00 -74.00-147.96   64
 84  ω    -93.00 -67.00   0.50    0.26    --  -88.00 -74.00-145.52   52
 85  ω   -146.00-120.00   0.50    0.07    --  -76.00 -73.00 -80.51   52
 86  ω   -172.00-112.00   0.50    0.26    -- -100.00 -72.00 -58.21  120
 87  ω   -109.00 -79.00   0.50    0.26    -- -100.00 -72.00 -58.21   60
 88  ω    -86.00 -60.00   0.50    0.26    --  -80.00 -72.00 -44.99   52
 89  ω    -74.00 -48.00   0.50    0.07    --  -68.00 -70.00-113.14   52
 90  ω    -73.00 -47.00   0.50    0.07    --  -68.00 -72.00 -34.65   52
 91  ω    -87.00 -61.00   0.50    0.26    --  -80.00 -70.00 -16.59   52
 92  ω    -97.00 -72.00   0.50    0.26    --  -92.00 -69.00   3.19   50
 93  ω   -157.00 -74.00   0.50    0.26    --  -92.00 -67.00 -28.27  166
 94  ω   -172.00 -85.00   0.50    0.26    -- -104.50 -68.00   1.14  174
 95  ω   -168.00 -77.00   0.50    0.26    --  -96.00 -67.00 173.87  182
 96  ω   -103.00 -71.00   0.50    0.26    --  -92.00 -73.00 164.36   64
 97  ω    -82.00 -56.00   0.50    0.07    --  -76.00 -70.00 144.94   52
 98  ω    -86.00 -48.00   0.50    0.07    --  -68.00 -69.00  49.92   76
 99  ω    -75.00 -49.00   0.50    0.07    --  -68.00 -67.00  68.12   52
100  ω   -174.00-142.00   0.50    0.26    -- -104.50 -57.00  20.00   64
101  ω   -137.00-110.00   0.50    0.26    -- -104.50 -57.00  20.00   54
102  ω   -113.00 -67.00   0.50    0.07    --  -47.62 -57.00  20.00   92
103  ω   -154.00 -80.00   0.50    0.26    --  -96.00 -62.00-133.57  148
104  ω   -114.00 -78.00   0.50    0.26    --  -96.00 -64.00-141.36   72
105  ω   -164.00 -73.00   0.50    0.26    --  -92.00 -67.00-179.81  182
106  ω    -84.00 -32.00   0.50    0.26    -- -104.50  77.00 -30.00  104
107  ω    -62.00 -33.00   0.50    0.26    -- -104.50  61.00-180.00   58
108  ω    -64.00 -32.00   0.50    0.26    -- -104.50  61.00  30.00   64
109  ω    -13.00  22.00   0.50    0.07    --  -47.62  57.00 162.00   70
110  ω    -59.00 -17.00   0.50    0.07    --  -47.62  57.00 162.00   84
111  ω    -62.00 -36.00   0.50    0.26    -- -104.50  61.00 120.00   52
112  ω    -62.00 -37.00   0.50    0.26    -- -104.50  57.00 162.00   50
113  ω   -108.00 -61.00   0.50    0.26    -- -104.50 112.00 176.16   94
114  ω   -110.00 -75.00   0.50    0.26    -- -104.50 125.00  90.00   70
115  ω   -124.00 -36.00   0.50    0.26    -- -104.50 142.00  -5.83  176
116  ω   -111.00 -75.00   0.50    0.26    -- -104.50 125.00   0.00   72
117  ω   -130.00 -60.00   0.50    0.26    -- -104.50 151.00-100.16  140
118  ω   -102.00 -40.00   0.50    0.26    -- -104.50 125.00-120.00  124
119  ω   -110.00 -46.00   0.50    0.26    -- -104.50 125.00-150.00  128
120  ω   -111.00 -63.00   0.50    0.26    -- -104.50 125.00-180.00   96
121  ω    -62.00 -37.00   0.50    0.26    -- -104.50  57.00 162.00   50
122  ω    -54.00 -29.00   0.50    0.07    --  -52.00 -77.00 155.27   50
123  ω   -122.00 -96.00   0.50    0.07    --  -52.00 -77.00 155.27   52
124  ω    -73.00 -47.00   0.50    0.07    --  -68.00 -72.00   1.27   52
125  ω   -124.00 -79.00   0.50    0.26    --  -96.00 -65.00 -37.91   90
126  ω     25.00 120.00   0.50    0.07    --   47.87  77.00  30.00  190
127  ω   -149.00 -55.00   0.50    0.07    --  -76.00 -73.00 -69.39  188
128  ω   -100.00 -75.00   0.50    0.07    --  -47.87 -57.00  20.00   50
129  ω    -63.00 -37.00   0.50    0.07    --  -60.00 -76.00-137.94   52
130  ω    -98.00 -73.00   0.50    0.26    --  -96.00 -76.00-151.86   50
131  ω   -162.00-136.00   0.50    0.26    --  -96.00 -77.00 158.36   52
132  ω   -150.00-124.00   0.50    0.26    --  -96.00 -76.00-151.86   52
133  ω   -105.00 -74.00   0.50    0.26    --  -96.00 -77.00 158.36   62
134  ω   -105.00 -79.00   0.50    0.26    -- -104.00 -81.00  46.49   52
135  ω   -157.00-131.00   0.50    0.26    -- -104.00 -81.00  46.49   52
136  ω   -111.00 -84.00   0.50    0.26    -- -104.50 -72.00 -72.56   54
137  ω    -68.00 -43.00   0.50    0.26    -- -104.50  61.00  60.00   50
138  ω   -162.00-135.00   0.50    0.26    -- -104.50 -72.00 -72.56   54
139  ω   -151.00 -85.00   0.50    0.26    -- -104.50 -69.00 145.60  132
140  ω   -109.00 -72.00   0.50    0.26    -- -104.50 114.00 -45.46   74
141  ω   -129.00 -79.00   0.50    0.26    -- -104.50 -83.00 -28.91  100
142  ω     84.00 110.00   0.50    0.26    --  108.75-125.00 150.00   52
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.1186335000
_diffrn_orient_matrix_UB_12        -0.0828162000
_diffrn_orient_matrix_UB_13        -0.0011286000
_diffrn_orient_matrix_UB_21        -0.0272613000
_diffrn_orient_matrix_UB_22        0.0982543000
_diffrn_orient_matrix_UB_23        0.0604638000
_diffrn_orient_matrix_UB_31        -0.0648575000
_diffrn_orient_matrix_UB_32        0.0349406000
_diffrn_orient_matrix_UB_33        -0.0650504000
_diffrn_oxdiff_digest_frames
;
01f1a1055a187d77495fbaf0a559f5d5e909584256a
;
_diffrn_oxdiff_digest_hkl
;
01434e633bfeb63986ac06cfaa29432c23393a
;
_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                'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage           0.944
_reflns_Friedel_fraction_full      0.947
_reflns_Friedel_fraction_max       0.943
_reflns_number_gt                  16979
_reflns_number_total               17625
_reflns_odcompleteness_completeness  99.99
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.97
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection         'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction          'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max           0.203
_refine_diff_density_min           -0.161
_refine_diff_density_rms           0.035
_refine_ls_abs_structure_details
;
 Flack x determined using 7911 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     -0.09(4)
_refine_ls_extinction_coef         0.00084(10)
_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     1.052
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       1246
_refine_ls_number_reflns           17625
_refine_ls_number_restraints       3
_refine_ls_R_factor_all            0.0300
_refine_ls_R_factor_gt             0.0287
_refine_ls_restrained_S_all        1.051
_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)+(0.0451P)²+0.2507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0745
_refine_ls_wR_factor_ref           0.0753
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C73(H73), C3(H3), C71(H71), C107(H107), C37(H37), C5(H5), C105(H105), C39(H39)
2.b Secondary CH2 refined with riding coordinates:
 C70(H70A,H70B), C2(H2A,H2B), C104(H10J,H10K), C36(H36A,H36B), C42(H42A,H42B),
 C76(H76A,H76B), C43(H43A,H43B), C80(H80A,H80B), C81(H81A,H81B), C13(H13A,H13B),
  C114(H11A,H11B), C9(H9A,H9B), C77(H77A,H77B), C8(H8A,H8B), C46(H46A,H46B),
 C47(H47A,H47B), C12(H12A,H12B), C111(H11C,H11D), C110(H11E,H11F), C115(H11G,
 H11H)
2.c Aromatic/amide H refined with riding coordinates:
 N17(H17), N119(H119), N51(H51), N85(H85), C22(H22), C10(H10), C122(H122),
 C78(H78), C53(H53), C44(H44), C116(H116), C20(H20), C19(H19), C125(H125),
 C90(H90), C48(H48), C14(H14), C56(H56), C88(H88), C54(H54), C40(H40), C74(H74),
  C91(H91), C124(H124), C82(H82), C108(H108), C112(H112), C6(H6)
2.d Idealised Me refined as rotating group:
 C100(H10A,H10B,H10C), C32(H32A,H32B,H32C), C132(H13C,H13D,H13E), C98(H98A,
 H98B,H98C), C133(H13F,H13G,H13H), C99(H99A,H99B,H99C), C64(H64A,H64B,H64C),
 C66(H66A,H66B,H66C), C102(H10D,H10E,H10F), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C134(H13I,H13J,H13K), C135(H13L,H13M,H13N), C68(H68A,H68B,H68C),
 C136(H13O,H13P,H13Q), C101(H10G,H10H,H10I), C65(H65A,H65B,H65C), C33(H33A,H33B,
 H33C), C67(H67A,H67B,H67C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       direct
_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
 O26 O 0.56601(13) 0.58995(14) 0.57024(10) 0.0342(4) Uani 1 1 d . . . . .
 O60 O 0.44376(13) 0.38997(15) 0.41982(10) 0.0349(4) Uani 1 1 d . . . . .
 O59 O 0.59837(14) 0.35572(14) 0.47940(10) 0.0330(4) Uani 1 1 d . . . . .
 O94 O 0.92392(14) 0.19687(14) 1.02448(9) 0.0337(4) Uani 1 1 d . . . . .
 O25 O 0.41617(14) 0.64124(14) 0.51971(10) 0.0345(4) Uani 1 1 d . . . . .
 O63 O 0.44280(14) 0.50456(15) 0.19775(10) 0.0381(4) Uani 1 1 d . . . . .
 O62 O 0.60428(15) 0.53594(15) 0.15394(10) 0.0381(4) Uani 1 1 d . . . . .
 O128 O -0.07405(14) 0.73177(16) 0.02776(11) 0.0407(4) Uani 1 1 d . . . . .
 O127 O 0.06322(14) 0.77031(15) -0.03453(10) 0.0345(4) Uani 1 1 d . . . . .
 N17 N 0.22169(15) 0.62397(14) 0.57414(10) 0.0237(4) Uani 1 1 d . . . . .
 H17 H 0.255360 0.645056 0.539009 0.028 Uiso 1 1 calc R U . . .
 O93 O 1.07478(13) 0.24669(15) 0.97537(10) 0.0375(4) Uani 1 1 d . . . . .
 N119 N 0.26534(14) 0.71633(14) -0.00482(10) 0.0232(4) Uani 1 1 d . . . . .
 H119 H 0.228725 0.752945 -0.031190 0.028 Uiso 1 1 calc R U . . .
 O28 O 0.43164(15) 0.47213(14) 0.85037(10) 0.0392(4) Uani 1 1 d . . . . .
 N61 N 0.54875(16) 0.50601(15) 0.19947(11) 0.0291(4) Uani 1 1 d . . . . .
 O131 O 0.08420(16) 0.40944(16) 0.19310(12) 0.0490(5) Uani 1 1 d . . . . .
 O96 O 1.09752(16) 0.51426(15) 0.83906(12) 0.0485(5) Uani 1 1 d . . . . .
 N58 N 0.54810(15) 0.38397(14) 0.42672(10) 0.0255(4) Uani 1 1 d . . . . .
 O130 O -0.07893(16) 0.45592(15) 0.15880(12) 0.0457(5) Uani 1 1 d . . . . .
 N51 N 0.79810(15) 0.37823(14) 0.43116(10) 0.0236(4) Uani 1 1 d . . . . .
 H51 H 0.767230 0.367315 0.469937 0.028 Uiso 1 1 calc R U . . .
 N126 N 0.02137(15) 0.72399(16) 0.01063(11) 0.0270(4) Uani 1 1 d . . . . .
 N16 N 0.10481(14) 0.62751(14) 0.57624(10) 0.0233(4) Uani 1 1 d . . . . .
 N118 N 0.38379(14) 0.71827(14) -0.00393(10) 0.0229(4) Uani 1 1 d . . . . .
 N84 N 0.62010(14) 0.28191(15) 1.00416(10) 0.0241(4) Uani 1 1 d . . . . .
 N24 N 0.46574(15) 0.60525(15) 0.56868(11) 0.0266(4) Uani 1 1 d . . . . .
 N92 N 0.97446(15) 0.25078(15) 0.98574(10) 0.0259(4) Uani 1 1 d . . . . .
 N85 N 0.73110(14) 0.26583(14) 0.99597(10) 0.0237(4) Uani 1 1 d . . . . .
 H85 H 0.759431 0.216920 1.014892 0.028 Uiso 1 1 calc R U . . .
 N50 N 0.91090(14) 0.36432(14) 0.42569(10) 0.0233(4) Uani 1 1 d . . . . .
 O29 O 0.58619(16) 0.49738(19) 0.80000(12) 0.0518(5) Uani 1 1 d . . . . .
 N95 N 0.99161(18) 0.51411(16) 0.83596(12) 0.0358(5) Uani 1 1 d . . . . .
 O97 O 0.93941(18) 0.56445(17) 0.79929(12) 0.0521(5) Uani 1 1 d . . . . .
 N129 N 0.02728(17) 0.46019(15) 0.15952(11) 0.0318(4) Uani 1 1 d . . . . .
 N27 N 0.48181(17) 0.49742(16) 0.80138(12) 0.0332(4) Uani 1 1 d . . . . .
 C120 C 0.20670(17) 0.65676(16) 0.03583(11) 0.0210(4) Uani 1 1 d . . . . .
 C83 C 0.44539(17) 0.23954(17) 1.04959(12) 0.0232(4) Uani 1 1 d . . . . .
 C22 C 0.46844(18) 0.55265(17) 0.68446(13) 0.0257(4) Uani 1 1 d . . . . .
 H22 H 0.548969 0.550189 0.684653 0.031 Uiso 1 1 calc R U . . .
 C10 C -0.15625(19) 0.95546(18) 0.40110(13) 0.0279(4) Uani 1 1 d . . . . .
 H10 H -0.109328 0.997848 0.451448 0.034 Uiso 1 1 calc R U . . .
 C123 C 0.08834(18) 0.52867(17) 0.11756(12) 0.0248(4) Uani 1 1 d . . . . .
 C15 C -0.06476(18) 0.68746(16) 0.53534(12) 0.0231(4) Uani 1 1 d . . . . .
 C122 C 0.02924(17) 0.59273(17) 0.08411(12) 0.0241(4) Uani 1 1 d . . . . .
 H122 H -0.050563 0.592799 0.088331 0.029 Uiso 1 1 calc R U . . .
 C70 C 0.60245(17) 0.12083(17) 1.05888(12) 0.0219(4) Uani 1 1 d . . . . .
 H70A H 0.640711 0.081694 1.018854 0.026 Uiso 1 1 calc R U . . .
 H70B H 0.532695 0.062752 1.061746 0.026 Uiso 1 1 calc R U . . .
 C72 C 0.78175(17) 0.10654(17) 1.16030(12) 0.0228(4) Uani 1 1 d . . . . .
 C52 C 0.73614(17) 0.40881(16) 0.37607(12) 0.0220(4) Uani 1 1 d . . . . .
 C11 C -0.24571(18) 0.86616(17) 0.39593(13) 0.0266(4) Uani 1 1 d . . . . .
 C103 C 0.42616(17) 0.74915(16) -0.05788(12) 0.0214(4) Uani 1 1 d . . . . .
 C78 C 0.25460(17) -0.04596(18) 1.17154(13) 0.0271(4) Uani 1 1 d . . . . .
 H78 H 0.232556 -0.089939 1.118361 0.033 Uiso 1 1 calc R U . . .
 C2 C 0.13521(17) 0.75584(16) 0.49649(12) 0.0229(4) Uani 1 1 d . . . . .
 H2A H 0.216507 0.793254 0.529547 0.027 Uiso 1 1 calc R U . . .
 H2B H 0.098189 0.817855 0.489972 0.027 Uiso 1 1 calc R U . . .
 C104 C 0.35103(17) 0.77519(16) -0.12144(11) 0.0216(4) Uani 1 1 d . . . . .
 H10J H 0.272541 0.716721 -0.139562 0.026 Uiso 1 1 calc R U . . .
 H10K H 0.391077 0.767825 -0.165367 0.026 Uiso 1 1 calc R U . . .
 C109 C 0.46715(18) 1.00214(19) -0.24824(13) 0.0282(5) Uani 1 1 d . . . . .
 C55 C 0.61135(18) 0.47092(17) 0.25942(12) 0.0238(4) Uani 1 1 d . . . . .
 C121 C 0.08807(17) 0.65746(17) 0.04398(12) 0.0222(4) Uani 1 1 d . . . . .
 C100 C 0.39910(18) 0.31524(19) 1.00813(13) 0.0268(4) Uani 1 1 d . . . . .
 H10A H 0.449821 0.394723 1.030764 0.040 Uiso 1 1 calc R U . . .
 H10B H 0.316748 0.313676 1.013216 0.040 Uiso 1 1 calc R U . . .
 H10C H 0.400610 0.286578 0.953446 0.040 Uiso 1 1 calc R U . . .
 C36 C 0.92427(17) 0.34228(17) 0.55506(12) 0.0227(4) Uani 1 1 d . . . . .
 H36A H 0.887293 0.407070 0.570246 0.027 Uiso 1 1 calc R U . . .
 H36B H 0.992538 0.353837 0.597566 0.027 Uiso 1 1 calc R U . . .
 C53 C 0.79219(18) 0.44196(17) 0.31984(12) 0.0238(4) Uani 1 1 d . . . . .
 H53 H 0.873909 0.442973 0.321805 0.029 Uiso 1 1 calc R U . . .
 C44 C 1.25974(18) 0.22141(18) 0.70679(13) 0.0276(4) Uani 1 1 d . . . . .
 H44 H 1.288172 0.303307 0.725479 0.033 Uiso 1 1 calc R U . . .
 C42 C 1.09124(19) 0.19800(18) 0.77526(12) 0.0279(4) Uani 1 1 d . . . . .
 H42A H 1.067985 0.172724 0.818456 0.033 Uiso 1 1 calc R U . . .
 H42B H 1.105287 0.283015 0.790581 0.033 Uiso 1 1 calc R U . . .
 C116 C 0.61379(18) 0.8013(2) -0.09949(13) 0.0297(5) Uani 1 1 d . . . . .
 H116 H 0.570087 0.832754 -0.132024 0.036 Uiso 1 1 calc R U . . .
 C20 C 0.29525(18) 0.52844(17) 0.74050(12) 0.0239(4) Uani 1 1 d . . . . .
 H20 H 0.258560 0.508277 0.779078 0.029 Uiso 1 1 calc R U . . .
 C69 C 0.56006(17) 0.21528(17) 1.03612(12) 0.0220(4) Uani 1 1 d . . . . .
 C73 C 0.67727(17) 0.11295(17) 1.20032(12) 0.0237(4) Uani 1 1 d . . . . .
 H73 H 0.699190 0.169155 1.253717 0.028 Uiso 1 1 calc R U . . .
 C21 C 0.41447(19) 0.52796(17) 0.74105(13) 0.0262(4) Uani 1 1 d . . . . .
 C3 C 0.14628(18) 0.68440(17) 0.41770(12) 0.0255(4) Uani 1 1 d . . . . .
 H3 H 0.114786 0.598974 0.405405 0.031 Uiso 1 1 calc R U . . .
 C23 C 0.40338(18) 0.58119(16) 0.62710(12) 0.0235(4) Uani 1 1 d . . . . .
 C71 C 0.69163(16) 0.16816(16) 1.13653(11) 0.0213(4) Uani 1 1 d . . . . .
 H71 H 0.721684 0.254365 1.155877 0.026 Uiso 1 1 calc R U . . .
 C117 C 0.55406(17) 0.75199(17) -0.05518(12) 0.0236(4) Uani 1 1 d . . . . .
 C32 C -0.12059(19) 0.65503(19) 0.59765(13) 0.0285(5) Uani 1 1 d . . . . .
 H32A H -0.060752 0.638826 0.633179 0.043 Uiso 1 1 calc R U . . .
 H32B H -0.188223 0.586110 0.574033 0.043 Uiso 1 1 calc R U . . .
 H32C H -0.148924 0.719176 0.626093 0.043 Uiso 1 1 calc R U . . .
 C107 C 0.35225(18) 0.97534(17) -0.14659(12) 0.0246(4) Uani 1 1 d . . . . .
 H107 H 0.385550 1.059319 -0.116715 0.030 Uiso 1 1 calc R U . . .
 C76 C 0.42170(19) -0.12734(18) 1.21734(13) 0.0286(4) Uani 1 1 d . . . . .
 H76A H 0.441309 -0.175056 1.249712 0.034 Uiso 1 1 calc R U . . .
 H76B H 0.416360 -0.172016 1.163090 0.034 Uiso 1 1 calc R U . . .
 C18 C 0.28351(17) 0.58827(16) 0.62590(12) 0.0218(4) Uani 1 1 d . . . . .
 C19 C 0.23172(18) 0.55782(16) 0.68466(12) 0.0230(4) Uani 1 1 d . . . . .
 H19 H 0.150751 0.558004 0.684940 0.028 Uiso 1 1 calc R U . . .
 C41 C 0.98942(18) 0.14317(18) 0.70536(12) 0.0253(4) Uani 1 1 d . . . . .
 C35 C 0.96979(17) 0.34364(16) 0.48289(12) 0.0216(4) Uani 1 1 d . . . . .
 C132 C 0.14026(18) 0.82858(18) -0.20853(13) 0.0270(4) Uani 1 1 d . . . . .
 H13C H 0.184356 0.777464 -0.235275 0.040 Uiso 1 1 calc R U . . .
 H13D H 0.103352 0.863484 -0.244002 0.040 Uiso 1 1 calc R U . . .
 H13E H 0.077790 0.783735 -0.190619 0.040 Uiso 1 1 calc R U . . .
 C125 C 0.26340(18) 0.59009(17) 0.07246(13) 0.0246(4) Uani 1 1 d . . . . .
 H125 H 0.343285 0.588993 0.069083 0.030 Uiso 1 1 calc R U . . .
 C1 C 0.06203(17) 0.68695(16) 0.53732(11) 0.0219(4) Uani 1 1 d . . . . .
 C90 C 0.80985(19) 0.45875(19) 0.88359(13) 0.0302(5) Uani 1 1 d . . . . .
 H90 H 0.775091 0.506241 0.859861 0.036 Uiso 1 1 calc R U . . .
 C57 C 0.61417(17) 0.41120(16) 0.37107(12) 0.0219(4) Uani 1 1 d . . . . .
 C48 C 1.13709(18) 0.26598(18) 0.51750(13) 0.0269(4) Uani 1 1 d . . . . .
 H48 H 1.099074 0.251579 0.557066 0.032 Uiso 1 1 calc R U . . .
 C14 C -0.12522(18) 0.71527(17) 0.47857(13) 0.0263(4) Uani 1 1 d . . . . .
 H14 H -0.082635 0.735478 0.442322 0.032 Uiso 1 1 calc R U . . .
 C87 C 0.91382(17) 0.32036(17) 0.95164(12) 0.0232(4) Uani 1 1 d . . . . .
 C56 C 0.55260(18) 0.44145(17) 0.31265(12) 0.0242(4) Uani 1 1 d . . . . .
 H56 H 0.471010 0.441622 0.309769 0.029 Uiso 1 1 calc R U . . .
 C88 C 0.97792(18) 0.38251(17) 0.91213(12) 0.0258(4) Uani 1 1 d . . . . .
 H88 H 1.056920 0.378069 0.908517 0.031 Uiso 1 1 calc R U . . .
 C79 C 0.24233(18) 0.06171(19) 1.18869(13) 0.0276(4) Uani 1 1 d . . . . .
 C113 C 0.73965(18) 0.89622(19) -0.21388(13) 0.0280(5) Uani 1 1 d . . . . .
 C49 C 1.08486(17) 0.31790(16) 0.47303(12) 0.0223(4) Uani 1 1 d . . . . .
 C43 C 1.20916(19) 0.16726(18) 0.76178(12) 0.0285(4) Uani 1 1 d . . . . .
 H43A H 1.268181 0.194514 0.811565 0.034 Uiso 1 1 calc R U . . .
 H43B H 1.193762 0.082254 0.740897 0.034 Uiso 1 1 calc R U . . .
 C54 C 0.73187(18) 0.47246(17) 0.26293(12) 0.0250(4) Uani 1 1 d . . . . .
 H54 H 0.771440 0.494572 0.225998 0.030 Uiso 1 1 calc R U . . .
 C40 C 0.93627(19) 0.20781(18) 0.67248(12) 0.0266(4) Uani 1 1 d . . . . .
 H40 H 0.963101 0.289235 0.696235 0.032 Uiso 1 1 calc R U . . .
 C38 C 0.73679(19) 0.21874(18) 0.58977(13) 0.0269(4) Uani 1 1 d . . . . .
 C37 C 0.83247(17) 0.22881(16) 0.54310(12) 0.0219(4) Uani 1 1 d . . . . .
 H37 H 0.805965 0.177326 0.488286 0.026 Uiso 1 1 calc R U . . .
 C98 C 0.90370(18) 0.18219(17) 1.20694(13) 0.0264(4) Uani 1 1 d . . . . .
 H98A H 0.894416 0.251747 1.243445 0.040 Uiso 1 1 calc R U . . .
 H98B H 0.952720 0.204444 1.172233 0.040 Uiso 1 1 calc R U . . .
 H98C H 0.942932 0.139356 1.235348 0.040 Uiso 1 1 calc R U . . .
 C74 C 0.57863(18) 0.00963(17) 1.18766(12) 0.0250(4) Uani 1 1 d . . . . .
 H74 H 0.552240 -0.042844 1.136619 0.030 Uiso 1 1 calc R U . . .
 C5 C 0.12757(19) 0.72818(18) 0.34810(12) 0.0287(4) Uani 1 1 d . . . . .
 H5 H 0.085950 0.666682 0.298039 0.034 Uiso 1 1 calc R U . . .
 C86 C 0.79563(17) 0.32636(17) 0.95844(12) 0.0234(4) Uani 1 1 d . . . . .
 C75 C 0.52264(18) -0.01781(17) 1.24035(12) 0.0256(4) Uani 1 1 d . . . . .
 C105 C 0.32993(17) 0.89557(16) -0.09707(11) 0.0218(4) Uani 1 1 d . . . . .
 H105 H 0.351502 0.936050 -0.040189 0.026 Uiso 1 1 calc R U . . .
 C7 C 0.0203(2) 0.86603(19) 0.30922(13) 0.0297(5) Uani 1 1 d . . . . .
 C133 C 0.16480(19) 1.00419(18) -0.09354(13) 0.0278(4) Uani 1 1 d . . . . .
 H13F H 0.125093 1.040927 -0.126581 0.042 Uiso 1 1 calc R U . . .
 H13G H 0.224886 1.063710 -0.050878 0.042 Uiso 1 1 calc R U . . .
 H13H H 0.105264 0.960787 -0.072880 0.042 Uiso 1 1 calc R U . . .
 C91 C 0.74671(18) 0.39848(18) 0.92287(13) 0.0278(5) Uani 1 1 d . . . . .
 H91 H 0.668287 0.405117 0.926374 0.033 Uiso 1 1 calc R U . . .
 C45 C 1.27093(17) 0.17208(17) 0.63554(12) 0.0252(4) Uani 1 1 d . . . . .
 C80 C 0.19453(18) 0.10759(19) 1.12655(13) 0.0300(5) Uani 1 1 d . . . . .
 H80A H 0.117657 0.123987 1.135003 0.036 Uiso 1 1 calc R U . . .
 H80B H 0.177587 0.046465 1.076121 0.036 Uiso 1 1 calc R U . . .
 C124 C 0.20584(18) 0.52730(17) 0.11256(13) 0.0260(4) Uani 1 1 d . . . . .
 H124 H 0.245349 0.483124 0.136819 0.031 Uiso 1 1 calc R U . . .
 C81 C 0.27810(19) 0.2174(2) 1.12240(14) 0.0308(5) Uani 1 1 d . . . . .
 H81A H 0.235191 0.246230 1.084687 0.037 Uiso 1 1 calc R U . . .
 H81B H 0.298567 0.277728 1.173422 0.037 Uiso 1 1 calc R U . . .
 C99 C 0.78598(19) -0.00691(18) 1.10672(13) 0.0284(4) Uani 1 1 d . . . . .
 H99A H 0.812681 -0.053845 1.136960 0.043 Uiso 1 1 calc R U . . .
 H99B H 0.842045 0.007277 1.073912 0.043 Uiso 1 1 calc R U . . .
 H99C H 0.705978 -0.048093 1.074378 0.043 Uiso 1 1 calc R U . . .
 C89 C 0.92544(19) 0.45042(18) 0.87838(12) 0.0275(5) Uani 1 1 d . . . . .
 C13 C -0.25356(18) 0.71708(19) 0.46767(14) 0.0304(5) Uani 1 1 d . . . . .
 H13A H -0.286369 0.697252 0.510033 0.036 Uiso 1 1 calc R U . . .
 H13B H -0.299331 0.657392 0.418585 0.036 Uiso 1 1 calc R U . . .
 C82 C 0.39176(18) 0.19823(18) 1.09945(13) 0.0260(4) Uani 1 1 d . . . . .
 H82 H 0.429792 0.152059 1.122617 0.031 Uiso 1 1 calc R U . . .
 C108 C 0.39276(18) 0.93756(18) -0.21880(13) 0.0268(4) Uani 1 1 d . . . . .
 H108 H 0.362542 0.857948 -0.247941 0.032 Uiso 1 1 calc R U . . .
 C112 C 0.66393(19) 0.86920(19) -0.28175(13) 0.0302(5) Uani 1 1 d . . . . .
 H112 H 0.629555 0.788919 -0.307511 0.036 Uiso 1 1 calc R U . . .
 C4 C 0.2514(2) 0.72056(19) 0.38243(13) 0.0290(5) Uani 1 1 d . . . . .
 C39 C 0.83931(18) 0.16365(17) 0.60233(12) 0.0258(4) Uani 1 1 d . . . . .
 H39 H 0.816135 0.077632 0.578824 0.031 Uiso 1 1 calc R U . . .
 C114 C 0.76759(19) 0.8034(2) -0.18284(14) 0.0332(5) Uani 1 1 d . . . . .
 H11A H 0.853105 0.806197 -0.180843 0.040 Uiso 1 1 calc R U . . .
 H11B H 0.719693 0.727423 -0.219374 0.040 Uiso 1 1 calc R U . . .
 C9 C -0.1203(2) 0.99749(19) 0.33703(13) 0.0302(5) Uani 1 1 d . . . . .
 H9A H -0.122250 1.079233 0.347915 0.036 Uiso 1 1 calc R U . . .
 H9B H -0.179110 0.951690 0.288208 0.036 Uiso 1 1 calc R U . . .
 C77 C 0.29862(19) -0.10634(19) 1.22528(13) 0.0302(5) Uani 1 1 d . . . . .
 H77A H 0.239737 -0.181523 1.214733 0.036 Uiso 1 1 calc R U . . .
 H77B H 0.304251 -0.059197 1.279007 0.036 Uiso 1 1 calc R U . . .
 C106 C 0.22532(17) 0.92251(17) -0.14037(12) 0.0229(4) Uani 1 1 d . . . . .
 C8 C 0.0060(2) 0.9877(2) 0.32708(14) 0.0318(5) Uani 1 1 d . . . . .
 H8A H 0.025169 1.017892 0.284895 0.038 Uiso 1 1 calc R U . . .
 H8B H 0.064826 1.037390 0.375025 0.038 Uiso 1 1 calc R U . . .
 C64 C 0.61660(19) 0.1352(2) 0.54632(14) 0.0331(5) Uani 1 1 d . . . . .
 H64A H 0.569727 0.173497 0.518349 0.050 Uiso 1 1 calc R U . . .
 H64B H 0.573340 0.110574 0.582886 0.050 Uiso 1 1 calc R U . . .
 H64C H 0.628986 0.067563 0.509618 0.050 Uiso 1 1 calc R U . . .
 C6 C 0.09903(19) 0.84043(19) 0.35730(13) 0.0280(4) Uani 1 1 d . . . . .
 H6 H 0.141845 0.901600 0.402871 0.034 Uiso 1 1 calc R U . . .
 C66 C 1.13368(19) 0.34647(19) 0.40783(13) 0.0279(5) Uani 1 1 d . . . . .
 H66A H 1.080595 0.296506 0.358550 0.042 Uiso 1 1 calc R U . . .
 H66B H 1.213762 0.333991 0.409944 0.042 Uiso 1 1 calc R U . . .
 H66C H 1.138481 0.427527 0.412552 0.042 Uiso 1 1 calc R U . . .
 C102 C 0.5545(2) 0.0529(2) 1.32424(13) 0.0340(5) Uani 1 1 d . . . . .
 H10D H 0.586845 0.009146 1.355002 0.051 Uiso 1 1 calc R U . . .
 H10E H 0.482691 0.070474 1.340242 0.051 Uiso 1 1 calc R U . . .
 H10F H 0.614751 0.125144 1.332167 0.051 Uiso 1 1 calc R U . . .
 C46 C 1.32727(18) 0.24308(18) 0.58969(13) 0.0286(4) Uani 1 1 d . . . . .
 H46A H 1.402710 0.223157 0.581275 0.034 Uiso 1 1 calc R U . . .
 H46B H 1.348414 0.325708 0.620957 0.034 Uiso 1 1 calc R U . . .
 C30 C 0.2969(2) 0.6250(2) 0.33575(14) 0.0376(5) Uani 1 1 d . . . . .
 H30A H 0.229919 0.556168 0.309721 0.056 Uiso 1 1 calc R U . . .
 H30B H 0.356264 0.606282 0.370120 0.056 Uiso 1 1 calc R U . . .
 H30C H 0.334144 0.650614 0.297217 0.056 Uiso 1 1 calc R U . . .
 C47 C 1.25005(19) 0.2278(2) 0.51149(13) 0.0303(5) Uani 1 1 d . . . . .
 H47A H 1.297650 0.272850 0.484561 0.036 Uiso 1 1 calc R U . . .
 H47B H 1.228326 0.145330 0.479860 0.036 Uiso 1 1 calc R U . . .
 C31 C 0.3490(2) 0.8293(2) 0.42619(13) 0.0314(5) Uani 1 1 d . . . . .
 H31A H 0.389292 0.858239 0.389891 0.047 Uiso 1 1 calc R U . . .
 H31B H 0.407202 0.812508 0.462439 0.047 Uiso 1 1 calc R U . . .
 H31C H 0.314074 0.887972 0.454719 0.047 Uiso 1 1 calc R U . . .
 C12 C -0.27080(19) 0.83534(19) 0.46626(13) 0.0293(5) Uani 1 1 d . . . . .
 H12A H -0.354305 0.835894 0.469374 0.035 Uiso 1 1 calc R U . . .
 H12B H -0.217414 0.895782 0.512642 0.035 Uiso 1 1 calc R U . . .
 C111 C 0.6257(2) 0.9482(2) -0.32289(14) 0.0350(5) Uani 1 1 d . . . . .
 H11C H 0.637401 0.923597 -0.376300 0.042 Uiso 1 1 calc R U . . .
 H11D H 0.677421 1.027721 -0.296689 0.042 Uiso 1 1 calc R U . . .
 C110 C 0.49355(19) 0.9491(2) -0.32541(14) 0.0332(5) Uani 1 1 d . . . . .
 H11E H 0.470574 0.992252 -0.360304 0.040 Uiso 1 1 calc R U . . .
 H11F H 0.442871 0.868563 -0.347759 0.040 Uiso 1 1 calc R U . . .
 C134 C 0.60959(18) 0.69853(19) -0.00005(14) 0.0283(5) Uani 1 1 d . . . . .
 H13I H 0.605295 0.739273 0.052536 0.042 Uiso 1 1 calc R U . . .
 H13J H 0.693537 0.704621 -0.002706 0.042 Uiso 1 1 calc R U . . .
 H13K H 0.566068 0.616908 -0.014136 0.042 Uiso 1 1 calc R U . . .
 C135 C 0.8026(2) 1.0185(2) -0.16405(15) 0.0387(5) Uani 1 1 d . . . . .
 H13L H 0.801302 1.070300 -0.195268 0.058 Uiso 1 1 calc R U . . .
 H13M H 0.885794 1.023091 -0.142376 0.058 Uiso 1 1 calc R U . . .
 H13N H 0.761801 1.041546 -0.122088 0.058 Uiso 1 1 calc R U . . .
 C68 C 0.9535(2) 0.01258(18) 0.67668(14) 0.0315(5) Uani 1 1 d . . . . .
 H68A H 0.868445 -0.015429 0.651081 0.047 Uiso 1 1 calc R U . . .
 H68B H 0.967378 -0.016575 0.720363 0.047 Uiso 1 1 calc R U . . .
 H68C H 1.001400 -0.014947 0.639983 0.047 Uiso 1 1 calc R U . . .
 C115 C 0.7433(2) 0.8115(2) -0.10254(15) 0.0386(6) Uani 1 1 d . . . . .
 H11G H 0.768402 0.749321 -0.086185 0.046 Uiso 1 1 calc R U . . .
 H11H H 0.792695 0.886428 -0.065422 0.046 Uiso 1 1 calc R U . . .
 C136 C 0.5255(2) 1.1293(2) -0.21001(15) 0.0364(5) Uani 1 1 d . . . . .
 H13O H 0.504504 1.154702 -0.159861 0.055 Uiso 1 1 calc R U . . .
 H13P H 0.497299 1.172488 -0.242674 0.055 Uiso 1 1 calc R U . . .
 H13Q H 0.612584 1.143510 -0.202603 0.055 Uiso 1 1 calc R U . . .
 C101 C 0.2725(3) 0.1445(2) 1.26919(14) 0.0429(6) Uani 1 1 d . . . . .
 H10G H 0.277567 0.101716 1.306185 0.064 Uiso 1 1 calc R U . . .
 H10H H 0.210020 0.185249 1.276119 0.064 Uiso 1 1 calc R U . . .
 H10I H 0.349612 0.200652 1.277858 0.064 Uiso 1 1 calc R U . . .
 C65 C 0.7299(2) 0.3242(2) 0.65102(14) 0.0343(5) Uani 1 1 d . . . . .
 H65A H 0.810653 0.375279 0.674597 0.051 Uiso 1 1 calc R U . . .
 H65B H 0.694047 0.300484 0.690639 0.051 Uiso 1 1 calc R U . . .
 H65C H 0.680528 0.365419 0.627646 0.051 Uiso 1 1 calc R U . . .
 C33 C -0.3284(2) 0.7872(2) 0.32109(15) 0.0435(6) Uani 1 1 d . . . . .
 H33A H -0.298662 0.719407 0.301685 0.065 Uiso 1 1 calc R U . . .
 H33B H -0.331450 0.828556 0.283181 0.065 Uiso 1 1 calc R U . . .
 H33C H -0.408899 0.762164 0.329731 0.065 Uiso 1 1 calc R U . . .
 C67 C 1.2294(2) 0.04412(19) 0.59489(14) 0.0363(5) Uani 1 1 d . . . . .
 H67A H 1.218011 0.003500 0.632731 0.054 Uiso 1 1 calc R U . . .
 H67B H 1.289701 0.019506 0.567605 0.054 Uiso 1 1 calc R U . . .
 H67C H 1.153488 0.025821 0.557796 0.054 Uiso 1 1 calc R U . . .
 C34 C -0.0546(3) 0.7822(3) 0.23380(16) 0.0503(7) Uani 1 1 d . . . . .
 H34A H -0.138645 0.782852 0.230917 0.075 Uiso 1 1 calc R U . . .
 H34B H -0.046787 0.704360 0.229979 0.075 Uiso 1 1 calc R U . . .
 H34C H -0.027278 0.804815 0.191270 0.075 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
 O26 N24 1.227(2) . ?
 O60 N58 1.230(2) . ?
 O59 N58 1.236(2) . ?
 O94 N92 1.242(2) . ?
 O25 N24 1.240(3) . ?
 O63 N61 1.233(2) . ?
 O62 N61 1.228(2) . ?
 O128 N126 1.222(2) . ?
 O127 N126 1.242(2) . ?
 N17 H17 0.8800 . ?
 N17 N16 1.385(2) . ?
 N17 C18 1.344(3) . ?
 O93 N92 1.228(2) . ?
 N119 H119 0.8800 . ?
 N119 N118 1.381(2) . ?
 N119 C120 1.356(3) . ?
 O28 N27 1.227(3) . ?
 N61 C55 1.457(3) . ?
 O131 N129 1.227(3) . ?
 O96 N95 1.233(3) . ?
 N58 C57 1.447(3) . ?
 O130 N129 1.232(3) . ?
 N51 H51 0.8800 . ?
 N51 N50 1.384(2) . ?
 N51 C52 1.350(3) . ?
 N126 C121 1.447(3) . ?
 N16 C1 1.290(3) . ?
 N118 C103 1.292(3) . ?
 N84 N85 1.381(2) . ?
 N84 C69 1.298(3) . ?
 N24 C23 1.454(3) . ?
 N92 C87 1.445(3) . ?
 N85 H85 0.8800 . ?
 N85 C86 1.353(3) . ?
 N50 C35 1.293(3) . ?
 O29 N27 1.227(3) . ?
 N95 O97 1.226(3) . ?
 N95 C89 1.454(3) . ?
 N129 C123 1.456(3) . ?
 N27 C21 1.454(3) . ?
 C120 C121 1.422(3) . ?
 C120 C125 1.416(3) . ?
 C83 C100 1.506(3) . ?
 C83 C69 1.480(3) . ?
 C83 C82 1.345(3) . ?
 C22 H22 0.9500 . ?
 C22 C21 1.373(3) . ?
 C22 C23 1.384(3) . ?
 C10 H10 0.9500 . ?
 C10 C11 1.330(3) . ?
 C10 C9 1.502(3) . ?
 C123 C122 1.372(3) . ?
 C123 C124 1.397(3) . ?
 C15 C32 1.514(3) . ?
 C15 C1 1.482(3) . ?
 C15 C14 1.345(3) . ?
 C122 H122 0.9500 . ?
 C122 C121 1.388(3) . ?
 C70 H70A 0.9900 . ?
 C70 H70B 0.9900 . ?
 C70 C69 1.508(3) . ?
 C70 C71 1.526(3) . ?
 C72 C73 1.527(3) . ?
 C72 C71 1.514(3) . ?
 C72 C98 1.513(3) . ?
 C72 C99 1.504(3) . ?
 C52 C53 1.418(3) . ?
 C52 C57 1.425(3) . ?
 C11 C12 1.507(3) . ?
 C11 C33 1.507(3) . ?
 C103 C104 1.512(3) . ?
 C103 C117 1.485(3) . ?
 C78 H78 0.9500 . ?
 C78 C79 1.337(3) . ?
 C78 C77 1.499(3) . ?
 C2 H2A 0.9900 . ?
 C2 H2B 0.9900 . ?
 C2 C3 1.525(3) . ?
 C2 C1 1.512(3) . ?
 C104 H10J 0.9900 . ?
 C104 H10K 0.9900 . ?
 C104 C105 1.529(3) . ?
 C109 C108 1.339(3) . ?
 C109 C110 1.506(3) . ?
 C109 C136 1.505(3) . ?
 C55 C56 1.369(3) . ?
 C55 C54 1.400(3) . ?
 C100 H10A 0.9800 . ?
 C100 H10B 0.9800 . ?
 C100 H10C 0.9800 . ?
 C36 H36A 0.9900 . ?
 C36 H36B 0.9900 . ?
 C36 C35 1.513(3) . ?
 C36 C37 1.525(3) . ?
 C53 H53 0.9500 . ?
 C53 C54 1.366(3) . ?
 C44 H44 0.9500 . ?
 C44 C43 1.494(3) . ?
 C44 C45 1.331(3) . ?
 C42 H42A 0.9900 . ?
 C42 H42B 0.9900 . ?
 C42 C41 1.507(3) . ?
 C42 C43 1.547(3) . ?
 C116 H116 0.9500 . ?
 C116 C117 1.345(3) . ?
 C116 C115 1.506(3) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.397(3) . ?
 C20 C19 1.361(3) . ?
 C73 H73 1.0000 . ?
 C73 C71 1.535(3) . ?
 C73 C74 1.475(3) . ?
 C3 H3 1.0000 . ?
 C3 C5 1.536(3) . ?
 C3 C4 1.521(3) . ?
 C23 C18 1.423(3) . ?
 C71 H71 1.0000 . ?
 C117 C134 1.507(3) . ?
 C32 H32A 0.9800 . ?
 C32 H32B 0.9800 . ?
 C32 H32C 0.9800 . ?
 C107 H107 1.0000 . ?
 C107 C105 1.538(3) . ?
 C107 C108 1.473(3) . ?
 C107 C106 1.529(3) . ?
 C76 H76A 0.9900 . ?
 C76 H76B 0.9900 . ?
 C76 C75 1.515(3) . ?
 C76 C77 1.540(3) . ?
 C18 C19 1.422(3) . ?
 C19 H19 0.9500 . ?
 C41 C40 1.334(3) . ?
 C41 C68 1.511(3) . ?
 C35 C49 1.476(3) . ?
 C132 H13C 0.9800 . ?
 C132 H13D 0.9800 . ?
 C132 H13E 0.9800 . ?
 C132 C106 1.508(3) . ?
 C125 H125 0.9500 . ?
 C125 C124 1.366(3) . ?
 C90 H90 0.9500 . ?
 C90 C91 1.367(3) . ?
 C90 C89 1.395(3) . ?
 C57 C56 1.393(3) . ?
 C48 H48 0.9500 . ?
 C48 C49 1.336(3) . ?
 C48 C47 1.507(3) . ?
 C14 H14 0.9500 . ?
 C14 C13 1.493(3) . ?
 C87 C88 1.390(3) . ?
 C87 C86 1.425(3) . ?
 C56 H56 0.9500 . ?
 C88 H88 0.9500 . ?
 C88 C89 1.373(3) . ?
 C79 C80 1.507(3) . ?
 C79 C101 1.500(3) . ?
 C113 C112 1.336(3) . ?
 C113 C114 1.500(3) . ?
 C113 C135 1.506(3) . ?
 C49 C66 1.505(3) . ?
 C43 H43A 0.9900 . ?
 C43 H43B 0.9900 . ?
 C54 H54 0.9500 . ?
 C40 H40 0.9500 . ?
 C40 C39 1.476(3) . ?
 C38 C37 1.519(3) . ?
 C38 C39 1.525(3) . ?
 C38 C64 1.515(3) . ?
 C38 C65 1.508(3) . ?
 C37 H37 1.0000 . ?
 C37 C39 1.537(3) . ?
 C98 H98A 0.9800 . ?
 C98 H98B 0.9800 . ?
 C98 H98C 0.9800 . ?
 C74 H74 0.9500 . ?
 C74 C75 1.333(3) . ?
 C5 H5 1.0000 . ?
 C5 C4 1.528(3) . ?
 C5 C6 1.479(3) . ?
 C86 C91 1.416(3) . ?
 C75 C102 1.503(3) . ?
 C105 H105 1.0000 . ?
 C105 C106 1.513(3) . ?
 C7 C8 1.514(3) . ?
 C7 C6 1.334(3) . ?
 C7 C34 1.501(4) . ?
 C133 H13F 0.9800 . ?
 C133 H13G 0.9800 . ?
 C133 H13H 0.9800 . ?
 C133 C106 1.515(3) . ?
 C91 H91 0.9500 . ?
 C45 C46 1.508(3) . ?
 C45 C67 1.501(3) . ?
 C80 H80A 0.9900 . ?
 C80 H80B 0.9900 . ?
 C80 C81 1.535(3) . ?
 C124 H124 0.9500 . ?
 C81 H81A 0.9900 . ?
 C81 H81B 0.9900 . ?
 C81 C82 1.503(3) . ?
 C99 H99A 0.9800 . ?
 C99 H99B 0.9800 . ?
 C99 H99C 0.9800 . ?
 C13 H13A 0.9900 . ?
 C13 H13B 0.9900 . ?
 C13 C12 1.538(3) . ?
 C82 H82 0.9500 . ?
 C108 H108 0.9500 . ?
 C112 H112 0.9500 . ?
 C112 C111 1.501(3) . ?
 C4 C30 1.514(3) . ?
 C4 C31 1.506(3) . ?
 C39 H39 1.0000 . ?
 C114 H11A 0.9900 . ?
 C114 H11B 0.9900 . ?
 C114 C115 1.534(3) . ?
 C9 H9A 0.9900 . ?
 C9 H9B 0.9900 . ?
 C9 C8 1.545(3) . ?
 C77 H77A 0.9900 . ?
 C77 H77B 0.9900 . ?
 C8 H8A 0.9900 . ?
 C8 H8B 0.9900 . ?
 C64 H64A 0.9800 . ?
 C64 H64B 0.9800 . ?
 C64 H64C 0.9800 . ?
 C6 H6 0.9500 . ?
 C66 H66A 0.9800 . ?
 C66 H66B 0.9800 . ?
 C66 H66C 0.9800 . ?
 C102 H10D 0.9800 . ?
 C102 H10E 0.9800 . ?
 C102 H10F 0.9800 . ?
 C46 H46A 0.9900 . ?
 C46 H46B 0.9900 . ?
 C46 C47 1.527(3) . ?
 C30 H30A 0.9800 . ?
 C30 H30B 0.9800 . ?
 C30 H30C 0.9800 . ?
 C47 H47A 0.9900 . ?
 C47 H47B 0.9900 . ?
 C31 H31A 0.9800 . ?
 C31 H31B 0.9800 . ?
 C31 H31C 0.9800 . ?
 C12 H12A 0.9900 . ?
 C12 H12B 0.9900 . ?
 C111 H11C 0.9900 . ?
 C111 H11D 0.9900 . ?
 C111 C110 1.545(3) . ?
 C110 H11E 0.9900 . ?
 C110 H11F 0.9900 . ?
 C134 H13I 0.9800 . ?
 C134 H13J 0.9800 . ?
 C134 H13K 0.9800 . ?
 C135 H13L 0.9800 . ?
 C135 H13M 0.9800 . ?
 C135 H13N 0.9800 . ?
 C68 H68A 0.9800 . ?
 C68 H68B 0.9800 . ?
 C68 H68C 0.9800 . ?
 C115 H11G 0.9900 . ?
 C115 H11H 0.9900 . ?
 C136 H13O 0.9800 . ?
 C136 H13P 0.9800 . ?
 C136 H13Q 0.9800 . ?
 C101 H10G 0.9800 . ?
 C101 H10H 0.9800 . ?
 C101 H10I 0.9800 . ?
 C65 H65A 0.9800 . ?
 C65 H65B 0.9800 . ?
 C65 H65C 0.9800 . ?
 C33 H33A 0.9800 . ?
 C33 H33B 0.9800 . ?
 C33 H33C 0.9800 . ?
 C67 H67A 0.9800 . ?
 C67 H67B 0.9800 . ?
 C67 H67C 0.9800 . ?
 C34 H34A 0.9800 . ?
 C34 H34B 0.9800 . ?
 C34 H34C 0.9800 . ?

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
 N16 N17 H17 120.1 . . ?
 C18 N17 H17 120.1 . . ?
 C18 N17 N16 119.83(17) . . ?
 N118 N119 H119 120.7 . . ?
 C120 N119 H119 120.7 . . ?
 C120 N119 N118 118.50(17) . . ?
 O63 N61 C55 117.87(18) . . ?
 O62 N61 O63 123.7(2) . . ?
 O62 N61 C55 118.39(18) . . ?
 O60 N58 O59 122.41(17) . . ?
 O60 N58 C57 118.65(18) . . ?
 O59 N58 C57 118.94(16) . . ?
 N50 N51 H51 120.5 . . ?
 C52 N51 H51 120.5 . . ?
 C52 N51 N50 118.94(17) . . ?
 O128 N126 O127 122.73(18) . . ?
 O128 N126 C121 118.69(18) . . ?
 O127 N126 C121 118.58(16) . . ?
 C1 N16 N17 115.43(17) . . ?
 C103 N118 N119 115.80(17) . . ?
 C69 N84 N85 115.49(17) . . ?
 O26 N24 O25 122.59(18) . . ?
 O26 N24 C23 118.51(19) . . ?
 O25 N24 C23 118.89(17) . . ?
 O94 N92 C87 119.28(16) . . ?
 O93 N92 O94 121.92(19) . . ?
 O93 N92 C87 118.80(18) . . ?
 N84 N85 H85 120.5 . . ?
 C86 N85 N84 119.01(17) . . ?
 C86 N85 H85 120.5 . . ?
 C35 N50 N51 116.29(17) . . ?
 O96 N95 C89 117.8(2) . . ?
 O97 N95 O96 123.8(2) . . ?
 O97 N95 C89 118.5(2) . . ?
 O131 N129 O130 123.78(19) . . ?
 O131 N129 C123 118.17(18) . . ?
 O130 N129 C123 118.1(2) . . ?
 O28 N27 O29 123.5(2) . . ?
 O28 N27 C21 118.73(18) . . ?
 O29 N27 C21 117.8(2) . . ?
 N119 C120 C121 122.83(18) . . ?
 N119 C120 C125 120.10(17) . . ?
 C125 C120 C121 117.07(18) . . ?
 C69 C83 C100 116.45(18) . . ?
 C82 C83 C100 124.05(18) . . ?
 C82 C83 C69 119.44(19) . . ?
 C21 C22 H22 120.6 . . ?
 C21 C22 C23 118.78(19) . . ?
 C23 C22 H22 120.6 . . ?
 C11 C10 H10 116.0 . . ?
 C11 C10 C9 127.9(2) . . ?
 C9 C10 H10 116.0 . . ?
 C122 C123 N129 119.26(18) . . ?
 C122 C123 C124 121.82(19) . . ?
 C124 C123 N129 118.9(2) . . ?
 C1 C15 C32 117.81(18) . . ?
 C14 C15 C32 123.01(18) . . ?
 C14 C15 C1 119.18(19) . . ?
 C123 C122 H122 120.6 . . ?
 C123 C122 C121 118.85(18) . . ?
 C121 C122 H122 120.6 . . ?
 H70A C70 H70B 107.9 . . ?
 C69 C70 H70A 109.3 . . ?
 C69 C70 H70B 109.3 . . ?
 C69 C70 C71 111.74(16) . . ?
 C71 C70 H70A 109.3 . . ?
 C71 C70 H70B 109.3 . . ?
 C71 C72 C73 60.62(13) . . ?
 C98 C72 C73 116.37(17) . . ?
 C98 C72 C71 116.50(16) . . ?
 C99 C72 C73 120.07(17) . . ?
 C99 C72 C71 120.18(18) . . ?
 C99 C72 C98 113.41(17) . . ?
 N51 C52 C53 120.27(17) . . ?
 N51 C52 C57 123.21(18) . . ?
 C53 C52 C57 116.52(19) . . ?
 C10 C11 C12 121.5(2) . . ?
 C10 C11 C33 123.9(2) . . ?
 C12 C11 C33 114.55(19) . . ?
 N118 C103 C104 123.20(17) . . ?
 N118 C103 C117 114.83(18) . . ?
 C117 C103 C104 121.91(17) . . ?
 C79 C78 H78 115.8 . . ?
 C79 C78 C77 128.5(2) . . ?
 C77 C78 H78 115.8 . . ?
 H2A C2 H2B 107.6 . . ?
 C3 C2 H2A 108.7 . . ?
 C3 C2 H2B 108.7 . . ?
 C1 C2 H2A 108.7 . . ?
 C1 C2 H2B 108.7 . . ?
 C1 C2 C3 114.19(16) . . ?
 C103 C104 H10J 108.8 . . ?
 C103 C104 H10K 108.8 . . ?
 C103 C104 C105 113.86(16) . . ?
 H10J C104 H10K 107.7 . . ?
 C105 C104 H10J 108.8 . . ?
 C105 C104 H10K 108.8 . . ?
 C108 C109 C110 120.1(2) . . ?
 C108 C109 C136 124.0(2) . . ?
 C136 C109 C110 115.89(19) . . ?
 C56 C55 N61 119.43(18) . . ?
 C56 C55 C54 121.5(2) . . ?
 C54 C55 N61 119.00(19) . . ?
 C120 C121 N126 122.41(18) . . ?
 C122 C121 N126 116.21(17) . . ?
 C122 C121 C120 121.37(19) . . ?
 C83 C100 H10A 109.5 . . ?
 C83 C100 H10B 109.5 . . ?
 C83 C100 H10C 109.5 . . ?
 H10A C100 H10B 109.5 . . ?
 H10A C100 H10C 109.5 . . ?
 H10B C100 H10C 109.5 . . ?
 H36A C36 H36B 107.9 . . ?
 C35 C36 H36A 109.3 . . ?
 C35 C36 H36B 109.3 . . ?
 C35 C36 C37 111.78(16) . . ?
 C37 C36 H36A 109.3 . . ?
 C37 C36 H36B 109.3 . . ?
 C52 C53 H53 119.1 . . ?
 C54 C53 C52 121.79(18) . . ?
 C54 C53 H53 119.1 . . ?
 C43 C44 H44 115.2 . . ?
 C45 C44 H44 115.2 . . ?
 C45 C44 C43 129.69(19) . . ?
 H42A C42 H42B 107.7 . . ?
 C41 C42 H42A 108.9 . . ?
 C41 C42 H42B 108.9 . . ?
 C41 C42 C43 113.29(17) . . ?
 C43 C42 H42A 108.9 . . ?
 C43 C42 H42B 108.9 . . ?
 C117 C116 H116 116.8 . . ?
 C117 C116 C115 126.3(2) . . ?
 C115 C116 H116 116.8 . . ?
 C21 C20 H20 120.0 . . ?
 C19 C20 H20 120.0 . . ?
 C19 C20 C21 119.9(2) . . ?
 N84 C69 C83 114.68(18) . . ?
 N84 C69 C70 123.55(17) . . ?
 C83 C69 C70 121.76(17) . . ?
 C72 C73 H73 114.7 . . ?
 C72 C73 C71 59.26(13) . . ?
 C71 C73 H73 114.7 . . ?
 C74 C73 C72 121.50(17) . . ?
 C74 C73 H73 114.7 . . ?
 C74 C73 C71 120.98(17) . . ?
 C22 C21 N27 119.24(19) . . ?
 C22 C21 C20 121.3(2) . . ?
 C20 C21 N27 119.5(2) . . ?
 C2 C3 H3 114.6 . . ?
 C2 C3 C5 120.39(17) . . ?
 C5 C3 H3 114.6 . . ?
 C4 C3 C2 122.01(17) . . ?
 C4 C3 H3 114.6 . . ?
 C4 C3 C5 59.96(14) . . ?
 C22 C23 N24 115.84(18) . . ?
 C22 C23 C18 122.18(19) . . ?
 C18 C23 N24 121.98(19) . . ?
 C70 C71 C73 121.36(16) . . ?
 C70 C71 H71 114.0 . . ?
 C72 C71 C70 122.97(16) . . ?
 C72 C71 C73 60.12(13) . . ?
 C72 C71 H71 114.0 . . ?
 C73 C71 H71 114.0 . . ?
 C103 C117 C134 115.86(18) . . ?
 C116 C117 C103 120.29(19) . . ?
 C116 C117 C134 123.84(19) . . ?
 C15 C32 H32A 109.5 . . ?
 C15 C32 H32B 109.5 . . ?
 C15 C32 H32C 109.5 . . ?
 H32A C32 H32B 109.5 . . ?
 H32A C32 H32C 109.5 . . ?
 H32B C32 H32C 109.5 . . ?
 C105 C107 H107 114.8 . . ?
 C108 C107 H107 114.8 . . ?
 C108 C107 C105 121.09(17) . . ?
 C108 C107 C106 121.10(17) . . ?
 C106 C107 H107 114.8 . . ?
 C106 C107 C105 59.10(13) . . ?
 H76A C76 H76B 107.6 . . ?
 C75 C76 H76A 108.7 . . ?
 C75 C76 H76B 108.7 . . ?
 C75 C76 C77 114.13(18) . . ?
 C77 C76 H76A 108.7 . . ?
 C77 C76 H76B 108.7 . . ?
 N17 C18 C23 123.20(19) . . ?
 N17 C18 C19 120.70(18) . . ?
 C19 C18 C23 116.09(19) . . ?
 C20 C19 C18 121.64(18) . . ?
 C20 C19 H19 119.2 . . ?
 C18 C19 H19 119.2 . . ?
 C42 C41 C68 115.36(18) . . ?
 C40 C41 C42 121.01(19) . . ?
 C40 C41 C68 123.6(2) . . ?
 N50 C35 C36 123.16(17) . . ?
 N50 C35 C49 115.70(18) . . ?
 C49 C35 C36 121.12(18) . . ?
 H13C C132 H13D 109.5 . . ?
 H13C C132 H13E 109.5 . . ?
 H13D C132 H13E 109.5 . . ?
 C106 C132 H13C 109.5 . . ?
 C106 C132 H13D 109.5 . . ?
 C106 C132 H13E 109.5 . . ?
 C120 C125 H125 119.3 . . ?
 C124 C125 C120 121.48(18) . . ?
 C124 C125 H125 119.3 . . ?
 N16 C1 C15 116.59(17) . . ?
 N16 C1 C2 123.27(17) . . ?
 C15 C1 C2 120.13(18) . . ?
 C91 C90 H90 120.0 . . ?
 C91 C90 C89 119.9(2) . . ?
 C89 C90 H90 120.0 . . ?
 C52 C57 N58 122.05(19) . . ?
 C56 C57 N58 116.38(17) . . ?
 C56 C57 C52 121.56(18) . . ?
 C49 C48 H48 116.6 . . ?
 C49 C48 C47 126.8(2) . . ?
 C47 C48 H48 116.6 . . ?
 C15 C14 H14 117.2 . . ?
 C15 C14 C13 125.6(2) . . ?
 C13 C14 H14 117.2 . . ?
 C88 C87 N92 116.12(17) . . ?
 C88 C87 C86 121.5(2) . . ?
 C86 C87 N92 122.35(18) . . ?
 C55 C56 C57 119.04(18) . . ?
 C55 C56 H56 120.5 . . ?
 C57 C56 H56 120.5 . . ?
 C87 C88 H88 120.5 . . ?
 C89 C88 C87 119.05(19) . . ?
 C89 C88 H88 120.5 . . ?
 C78 C79 C80 121.1(2) . . ?
 C78 C79 C101 123.8(2) . . ?
 C101 C79 C80 115.2(2) . . ?
 C112 C113 C114 120.8(2) . . ?
 C112 C113 C135 123.6(2) . . ?
 C114 C113 C135 115.6(2) . . ?
 C35 C49 C66 116.26(18) . . ?
 C48 C49 C35 120.52(19) . . ?
 C48 C49 C66 123.11(18) . . ?
 C44 C43 C42 111.16(17) . . ?
 C44 C43 H43A 109.4 . . ?
 C44 C43 H43B 109.4 . . ?
 C42 C43 H43A 109.4 . . ?
 C42 C43 H43B 109.4 . . ?
 H43A C43 H43B 108.0 . . ?
 C55 C54 H54 120.2 . . ?
 C53 C54 C55 119.53(19) . . ?
 C53 C54 H54 120.2 . . ?
 C41 C40 H40 117.2 . . ?
 C41 C40 C39 125.59(19) . . ?
 C39 C40 H40 117.2 . . ?
 C37 C38 C39 60.66(13) . . ?
 C64 C38 C37 115.71(18) . . ?
 C64 C38 C39 115.49(18) . . ?
 C65 C38 C37 119.82(18) . . ?
 C65 C38 C39 120.16(19) . . ?
 C65 C38 C64 114.57(18) . . ?
 C36 C37 H37 114.1 . . ?
 C36 C37 C39 121.36(17) . . ?
 C38 C37 C36 122.95(17) . . ?
 C38 C37 H37 114.1 . . ?
 C38 C37 C39 59.85(13) . . ?
 C39 C37 H37 114.1 . . ?
 C72 C98 H98A 109.5 . . ?
 C72 C98 H98B 109.5 . . ?
 C72 C98 H98C 109.5 . . ?
 H98A C98 H98B 109.5 . . ?
 H98A C98 H98C 109.5 . . ?
 H98B C98 H98C 109.5 . . ?
 C73 C74 H74 116.6 . . ?
 C75 C74 C73 126.82(19) . . ?
 C75 C74 H74 116.6 . . ?
 C3 C5 H5 114.8 . . ?
 C4 C5 C3 59.53(14) . . ?
 C4 C5 H5 114.8 . . ?
 C6 C5 C3 120.04(18) . . ?
 C6 C5 H5 114.8 . . ?
 C6 C5 C4 121.87(19) . . ?
 N85 C86 C87 122.59(19) . . ?
 N85 C86 C91 120.65(18) . . ?
 C91 C86 C87 116.76(19) . . ?
 C74 C75 C76 120.06(19) . . ?
 C74 C75 C102 124.04(19) . . ?
 C102 C75 C76 115.89(18) . . ?
 C104 C105 C107 120.47(16) . . ?
 C104 C105 H105 114.8 . . ?
 C107 C105 H105 114.8 . . ?
 C106 C105 C104 121.17(16) . . ?
 C106 C105 C107 60.17(13) . . ?
 C106 C105 H105 114.8 . . ?
 C6 C7 C8 120.3(2) . . ?
 C6 C7 C34 124.3(2) . . ?
 C34 C7 C8 115.2(2) . . ?
 H13F C133 H13G 109.5 . . ?
 H13F C133 H13H 109.5 . . ?
 H13G C133 H13H 109.5 . . ?
 C106 C133 H13F 109.5 . . ?
 C106 C133 H13G 109.5 . . ?
 C106 C133 H13H 109.5 . . ?
 C90 C91 C86 121.45(19) . . ?
 C90 C91 H91 119.3 . . ?
 C86 C91 H91 119.3 . . ?
 C44 C45 C46 121.36(19) . . ?
 C44 C45 C67 123.5(2) . . ?
 C67 C45 C46 115.15(18) . . ?
 C79 C80 H80A 108.5 . . ?
 C79 C80 H80B 108.5 . . ?
 C79 C80 C81 114.98(18) . . ?
 H80A C80 H80B 107.5 . . ?
 C81 C80 H80A 108.5 . . ?
 C81 C80 H80B 108.5 . . ?
 C123 C124 H124 120.3 . . ?
 C125 C124 C123 119.4(2) . . ?
 C125 C124 H124 120.3 . . ?
 C80 C81 H81A 109.0 . . ?
 C80 C81 H81B 109.0 . . ?
 H81A C81 H81B 107.8 . . ?
 C82 C81 C80 113.11(18) . . ?
 C82 C81 H81A 109.0 . . ?
 C82 C81 H81B 109.0 . . ?
 C72 C99 H99A 109.5 . . ?
 C72 C99 H99B 109.5 . . ?
 C72 C99 H99C 109.5 . . ?
 H99A C99 H99B 109.5 . . ?
 H99A C99 H99C 109.5 . . ?
 H99B C99 H99C 109.5 . . ?
 C90 C89 N95 119.5(2) . . ?
 C88 C89 N95 119.16(19) . . ?
 C88 C89 C90 121.3(2) . . ?
 C14 C13 H13A 109.1 . . ?
 C14 C13 H13B 109.1 . . ?
 C14 C13 C12 112.62(17) . . ?
 H13A C13 H13B 107.8 . . ?
 C12 C13 H13A 109.1 . . ?
 C12 C13 H13B 109.1 . . ?
 C83 C82 C81 126.9(2) . . ?
 C83 C82 H82 116.5 . . ?
 C81 C82 H82 116.5 . . ?
 C109 C108 C107 127.68(19) . . ?
 C109 C108 H108 116.2 . . ?
 C107 C108 H108 116.2 . . ?
 C113 C112 H112 115.5 . . ?
 C113 C112 C111 128.9(2) . . ?
 C111 C112 H112 115.5 . . ?
 C3 C4 C5 60.51(14) . . ?
 C30 C4 C3 116.99(19) . . ?
 C30 C4 C5 116.69(19) . . ?
 C31 C4 C3 119.75(18) . . ?
 C31 C4 C5 120.01(18) . . ?
 C31 C4 C30 113.27(19) . . ?
 C40 C39 C38 123.77(18) . . ?
 C40 C39 C37 121.17(17) . . ?
 C40 C39 H39 113.9 . . ?
 C38 C39 C37 59.49(13) . . ?
 C38 C39 H39 113.9 . . ?
 C37 C39 H39 113.9 . . ?
 C113 C114 H11A 108.5 . . ?
 C113 C114 H11B 108.5 . . ?
 C113 C114 C115 115.1(2) . . ?
 H11A C114 H11B 107.5 . . ?
 C115 C114 H11A 108.5 . . ?
 C115 C114 H11B 108.5 . . ?
 C10 C9 H9A 109.1 . . ?
 C10 C9 H9B 109.1 . . ?
 C10 C9 C8 112.39(18) . . ?
 H9A C9 H9B 107.9 . . ?
 C8 C9 H9A 109.1 . . ?
 C8 C9 H9B 109.1 . . ?
 C78 C77 C76 112.74(17) . . ?
 C78 C77 H77A 109.0 . . ?
 C78 C77 H77B 109.0 . . ?
 C76 C77 H77A 109.0 . . ?
 C76 C77 H77B 109.0 . . ?
 H77A C77 H77B 107.8 . . ?
 C132 C106 C107 119.86(17) . . ?
 C132 C106 C105 119.20(16) . . ?
 C132 C106 C133 113.54(17) . . ?
 C105 C106 C107 60.73(13) . . ?
 C105 C106 C133 117.32(17) . . ?
 C133 C106 C107 116.49(17) . . ?
 C7 C8 C9 114.33(18) . . ?
 C7 C8 H8A 108.7 . . ?
 C7 C8 H8B 108.7 . . ?
 C9 C8 H8A 108.7 . . ?
 C9 C8 H8B 108.7 . . ?
 H8A C8 H8B 107.6 . . ?
 C38 C64 H64A 109.5 . . ?
 C38 C64 H64B 109.5 . . ?
 C38 C64 H64C 109.5 . . ?
 H64A C64 H64B 109.5 . . ?
 H64A C64 H64C 109.5 . . ?
 H64B C64 H64C 109.5 . . ?
 C5 C6 H6 116.1 . . ?
 C7 C6 C5 127.8(2) . . ?
 C7 C6 H6 116.1 . . ?
 C49 C66 H66A 109.5 . . ?
 C49 C66 H66B 109.5 . . ?
 C49 C66 H66C 109.5 . . ?
 H66A C66 H66B 109.5 . . ?
 H66A C66 H66C 109.5 . . ?
 H66B C66 H66C 109.5 . . ?
 C75 C102 H10D 109.5 . . ?
 C75 C102 H10E 109.5 . . ?
 C75 C102 H10F 109.5 . . ?
 H10D C102 H10E 109.5 . . ?
 H10D C102 H10F 109.5 . . ?
 H10E C102 H10F 109.5 . . ?
 C45 C46 H46A 108.4 . . ?
 C45 C46 H46B 108.4 . . ?
 C45 C46 C47 115.57(18) . . ?
 H46A C46 H46B 107.4 . . ?
 C47 C46 H46A 108.4 . . ?
 C47 C46 H46B 108.4 . . ?
 C4 C30 H30A 109.5 . . ?
 C4 C30 H30B 109.5 . . ?
 C4 C30 H30C 109.5 . . ?
 H30A C30 H30B 109.5 . . ?
 H30A C30 H30C 109.5 . . ?
 H30B C30 H30C 109.5 . . ?
 C48 C47 C46 113.26(18) . . ?
 C48 C47 H47A 108.9 . . ?
 C48 C47 H47B 108.9 . . ?
 C46 C47 H47A 108.9 . . ?
 C46 C47 H47B 108.9 . . ?
 H47A C47 H47B 107.7 . . ?
 C4 C31 H31A 109.5 . . ?
 C4 C31 H31B 109.5 . . ?
 C4 C31 H31C 109.5 . . ?
 H31A C31 H31B 109.5 . . ?
 H31A C31 H31C 109.5 . . ?
 H31B C31 H31C 109.5 . . ?
 C11 C12 C13 114.51(18) . . ?
 C11 C12 H12A 108.6 . . ?
 C11 C12 H12B 108.6 . . ?
 C13 C12 H12A 108.6 . . ?
 C13 C12 H12B 108.6 . . ?
 H12A C12 H12B 107.6 . . ?
 C112 C111 H11C 109.0 . . ?
 C112 C111 H11D 109.0 . . ?
 C112 C111 C110 112.86(18) . . ?
 H11C C111 H11D 107.8 . . ?
 C110 C111 H11C 109.0 . . ?
 C110 C111 H11D 109.0 . . ?
 C109 C110 C111 114.60(19) . . ?
 C109 C110 H11E 108.6 . . ?
 C109 C110 H11F 108.6 . . ?
 C111 C110 H11E 108.6 . . ?
 C111 C110 H11F 108.6 . . ?
 H11E C110 H11F 107.6 . . ?
 C117 C134 H13I 109.5 . . ?
 C117 C134 H13J 109.5 . . ?
 C117 C134 H13K 109.5 . . ?
 H13I C134 H13J 109.5 . . ?
 H13I C134 H13K 109.5 . . ?
 H13J C134 H13K 109.5 . . ?
 C113 C135 H13L 109.5 . . ?
 C113 C135 H13M 109.5 . . ?
 C113 C135 H13N 109.5 . . ?
 H13L C135 H13M 109.5 . . ?
 H13L C135 H13N 109.5 . . ?
 H13M C135 H13N 109.5 . . ?
 C41 C68 H68A 109.5 . . ?
 C41 C68 H68B 109.5 . . ?
 C41 C68 H68C 109.5 . . ?
 H68A C68 H68B 109.5 . . ?
 H68A C68 H68C 109.5 . . ?
 H68B C68 H68C 109.5 . . ?
 C116 C115 C114 113.4(2) . . ?
 C116 C115 H11G 108.9 . . ?
 C116 C115 H11H 108.9 . . ?
 C114 C115 H11G 108.9 . . ?
 C114 C115 H11H 108.9 . . ?
 H11G C115 H11H 107.7 . . ?
 C109 C136 H13O 109.5 . . ?
 C109 C136 H13P 109.5 . . ?
 C109 C136 H13Q 109.5 . . ?
 H13O C136 H13P 109.5 . . ?
 H13O C136 H13Q 109.5 . . ?
 H13P C136 H13Q 109.5 . . ?
 C79 C101 H10G 109.5 . . ?
 C79 C101 H10H 109.5 . . ?
 C79 C101 H10I 109.5 . . ?
 H10G C101 H10H 109.5 . . ?
 H10G C101 H10I 109.5 . . ?
 H10H C101 H10I 109.5 . . ?
 C38 C65 H65A 109.5 . . ?
 C38 C65 H65B 109.5 . . ?
 C38 C65 H65C 109.5 . . ?
 H65A C65 H65B 109.5 . . ?
 H65A C65 H65C 109.5 . . ?
 H65B C65 H65C 109.5 . . ?
 C11 C33 H33A 109.5 . . ?
 C11 C33 H33B 109.5 . . ?
 C11 C33 H33C 109.5 . . ?
 H33A C33 H33B 109.5 . . ?
 H33A C33 H33C 109.5 . . ?
 H33B C33 H33C 109.5 . . ?
 C45 C67 H67A 109.5 . . ?
 C45 C67 H67B 109.5 . . ?
 C45 C67 H67C 109.5 . . ?
 H67A C67 H67B 109.5 . . ?
 H67A C67 H67C 109.5 . . ?
 H67B C67 H67C 109.5 . . ?
 C7 C34 H34A 109.5 . . ?
 C7 C34 H34B 109.5 . . ?
 C7 C34 H34C 109.5 . . ?
 H34A C34 H34B 109.5 . . ?
 H34A C34 H34C 109.5 . . ?
 H34B C34 H34C 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 O26 N24 C23 C22 5.7(3) . . . . ?
 O26 N24 C23 C18 -175.15(18) . . . . ?
 O60 N58 C57 C52 178.57(17) . . . . ?
 O60 N58 C57 C56 -0.6(3) . . . . ?
 O59 N58 C57 C52 -1.4(3) . . . . ?
 O59 N58 C57 C56 179.44(17) . . . . ?
 O94 N92 C87 C88 177.09(18) . . . . ?
 O94 N92 C87 C86 -2.3(3) . . . . ?
 O25 N24 C23 C22 -173.67(18) . . . . ?
 O25 N24 C23 C18 5.4(3) . . . . ?
 O63 N61 C55 C56 -2.1(3) . . . . ?
 O63 N61 C55 C54 -179.62(18) . . . . ?
 O62 N61 C55 C56 177.51(18) . . . . ?
 O62 N61 C55 C54 0.0(3) . . . . ?
 O128 N126 C121 C120 -171.16(19) . . . . ?
 O128 N126 C121 C122 9.5(3) . . . . ?
 O127 N126 C121 C120 9.2(3) . . . . ?
 O127 N126 C121 C122 -170.16(18) . . . . ?
 N17 N16 C1 C15 177.05(16) . . . . ?
 N17 N16 C1 C2 -4.3(3) . . . . ?
 N17 C18 C19 C20 -175.81(18) . . . . ?
 O93 N92 C87 C88 -3.0(3) . . . . ?
 O93 N92 C87 C86 177.60(18) . . . . ?
 N119 N118 C103 C104 -3.5(3) . . . . ?
 N119 N118 C103 C117 179.28(16) . . . . ?
 N119 C120 C121 N126 -1.3(3) . . . . ?
 N119 C120 C121 C122 178.06(18) . . . . ?
 N119 C120 C125 C124 -178.69(18) . . . . ?
 O28 N27 C21 C22 -177.84(19) . . . . ?
 O28 N27 C21 C20 0.4(3) . . . . ?
 N61 C55 C56 C57 -178.17(17) . . . . ?
 N61 C55 C54 C53 178.69(18) . . . . ?
 O131 N129 C123 C122 -175.44(19) . . . . ?
 O131 N129 C123 C124 4.5(3) . . . . ?
 O96 N95 C89 C90 172.8(2) . . . . ?
 O96 N95 C89 C88 -7.7(3) . . . . ?
 N58 C57 C56 C55 178.38(17) . . . . ?
 O130 N129 C123 C122 5.1(3) . . . . ?
 O130 N129 C123 C124 -175.00(19) . . . . ?
 N51 N50 C35 C36 -4.1(3) . . . . ?
 N51 N50 C35 C49 174.35(15) . . . . ?
 N51 C52 C53 C54 179.44(18) . . . . ?
 N51 C52 C57 N58 1.9(3) . . . . ?
 N51 C52 C57 C56 -178.95(18) . . . . ?
 N16 N17 C18 C23 179.40(16) . . . . ?
 N16 N17 C18 C19 -2.2(3) . . . . ?
 N118 N119 C120 C121 174.52(16) . . . . ?
 N118 N119 C120 C125 -5.5(3) . . . . ?
 N118 C103 C104 C105 79.6(2) . . . . ?
 N118 C103 C117 C116 -168.54(19) . . . . ?
 N118 C103 C117 C134 10.7(3) . . . . ?
 N84 N85 C86 C87 175.99(17) . . . . ?
 N84 N85 C86 C91 -4.8(3) . . . . ?
 N24 C23 C18 N17 -4.1(3) . . . . ?
 N24 C23 C18 C19 177.46(17) . . . . ?
 N92 C87 C88 C89 -179.98(17) . . . . ?
 N92 C87 C86 N85 -1.3(3) . . . . ?
 N92 C87 C86 C91 179.51(18) . . . . ?
 N85 N84 C69 C83 175.73(16) . . . . ?
 N85 N84 C69 C70 -3.7(3) . . . . ?
 N85 C86 C91 C90 -178.9(2) . . . . ?
 N50 N51 C52 C53 -8.8(3) . . . . ?
 N50 N51 C52 C57 171.87(17) . . . . ?
 N50 C35 C49 C48 -162.04(19) . . . . ?
 N50 C35 C49 C66 14.2(3) . . . . ?
 O29 N27 C21 C22 1.5(3) . . . . ?
 O29 N27 C21 C20 179.7(2) . . . . ?
 O97 N95 C89 C90 -7.2(3) . . . . ?
 O97 N95 C89 C88 172.3(2) . . . . ?
 N129 C123 C122 C121 -179.78(17) . . . . ?
 N129 C123 C124 C125 179.16(18) . . . . ?
 C120 N119 N118 C103 162.68(17) . . . . ?
 C120 C125 C124 C123 0.1(3) . . . . ?
 C22 C23 C18 N17 174.96(18) . . . . ?
 C22 C23 C18 C19 -3.5(3) . . . . ?
 C10 C11 C12 C13 -115.6(2) . . . . ?
 C10 C9 C8 C7 59.4(3) . . . . ?
 C123 C122 C121 N126 -179.45(17) . . . . ?
 C123 C122 C121 C120 1.2(3) . . . . ?
 C15 C14 C13 C12 123.3(2) . . . . ?
 C122 C123 C124 C125 -0.9(3) . . . . ?
 C72 C73 C71 C70 112.64(19) . . . . ?
 C72 C73 C74 C75 141.1(2) . . . . ?
 C52 N51 N50 C35 174.93(17) . . . . ?
 C52 C53 C54 C55 -0.2(3) . . . . ?
 C52 C57 C56 C55 -0.8(3) . . . . ?
 C11 C10 C9 C8 -116.3(2) . . . . ?
 C103 C104 C105 C107 130.58(18) . . . . ?
 C103 C104 C105 C106 -158.00(17) . . . . ?
 C78 C79 C80 C81 -122.4(2) . . . . ?
 C2 C3 C5 C4 111.8(2) . . . . ?
 C2 C3 C5 C6 0.2(3) . . . . ?
 C2 C3 C4 C5 -109.1(2) . . . . ?
 C2 C3 C4 C30 144.0(2) . . . . ?
 C2 C3 C4 C31 0.7(3) . . . . ?
 C104 C103 C117 C116 14.2(3) . . . . ?
 C104 C103 C117 C134 -166.55(18) . . . . ?
 C104 C105 C106 C107 -109.6(2) . . . . ?
 C104 C105 C106 C132 0.3(3) . . . . ?
 C104 C105 C106 C133 143.74(18) . . . . ?
 C121 C120 C125 C124 1.3(3) . . . . ?
 C100 C83 C69 N84 14.5(3) . . . . ?
 C100 C83 C69 C70 -165.97(18) . . . . ?
 C100 C83 C82 C81 0.8(3) . . . . ?
 C36 C35 C49 C48 16.4(3) . . . . ?
 C36 C35 C49 C66 -167.28(17) . . . . ?
 C36 C37 C39 C40 -0.9(3) . . . . ?
 C36 C37 C39 C38 112.5(2) . . . . ?
 C53 C52 C57 N58 -177.43(17) . . . . ?
 C53 C52 C57 C56 1.7(3) . . . . ?
 C44 C45 C46 C47 -123.8(2) . . . . ?
 C42 C41 C40 C39 177.46(19) . . . . ?
 C69 N84 N85 C86 175.51(18) . . . . ?
 C69 C83 C82 C81 177.7(2) . . . . ?
 C69 C70 C71 C72 -156.73(17) . . . . ?
 C69 C70 C71 C73 130.73(18) . . . . ?
 C73 C72 C71 C70 -110.05(19) . . . . ?
 C73 C74 C75 C76 179.4(2) . . . . ?
 C73 C74 C75 C102 -1.8(4) . . . . ?
 C21 C22 C23 N24 -179.45(17) . . . . ?
 C21 C22 C23 C18 1.4(3) . . . . ?
 C21 C20 C19 C18 0.1(3) . . . . ?
 C3 C2 C1 N16 82.0(2) . . . . ?
 C3 C2 C1 C15 -99.3(2) . . . . ?
 C3 C5 C4 C30 107.4(2) . . . . ?
 C3 C5 C4 C31 -109.4(2) . . . . ?
 C3 C5 C6 C7 -138.9(2) . . . . ?
 C23 C22 C21 N27 179.75(18) . . . . ?
 C23 C22 C21 C20 1.6(3) . . . . ?
 C23 C18 C19 C20 2.7(3) . . . . ?
 C71 C70 C69 N84 81.8(2) . . . . ?
 C71 C70 C69 C83 -97.7(2) . . . . ?
 C71 C72 C73 C74 109.8(2) . . . . ?
 C71 C73 C74 C75 -148.3(2) . . . . ?
 C117 C103 C104 C105 -103.4(2) . . . . ?
 C117 C116 C115 C114 146.2(2) . . . . ?
 C32 C15 C1 N16 20.1(3) . . . . ?
 C32 C15 C1 C2 -158.67(18) . . . . ?
 C32 C15 C14 C13 -0.8(3) . . . . ?
 C107 C105 C106 C132 109.9(2) . . . . ?
 C107 C105 C106 C133 -106.61(19) . . . . ?
 C18 N17 N16 C1 164.53(17) . . . . ?
 C19 C20 C21 N27 179.46(18) . . . . ?
 C19 C20 C21 C22 -2.4(3) . . . . ?
 C41 C42 C43 C44 68.5(2) . . . . ?
 C41 C40 C39 C38 144.5(2) . . . . ?
 C41 C40 C39 C37 -143.6(2) . . . . ?
 C35 C36 C37 C38 -154.28(18) . . . . ?
 C35 C36 C37 C39 133.53(19) . . . . ?
 C125 C120 C121 N126 178.74(18) . . . . ?
 C125 C120 C121 C122 -1.9(3) . . . . ?
 C1 C15 C14 C13 178.53(19) . . . . ?
 C1 C2 C3 C5 134.18(19) . . . . ?
 C1 C2 C3 C4 -154.34(18) . . . . ?
 C57 C52 C53 C54 -1.2(3) . . . . ?
 C14 C15 C1 N16 -159.33(19) . . . . ?
 C14 C15 C1 C2 21.9(3) . . . . ?
 C14 C13 C12 C11 69.5(3) . . . . ?
 C87 C88 C89 N95 -179.04(18) . . . . ?
 C87 C88 C89 C90 0.5(3) . . . . ?
 C87 C86 C91 C90 0.4(3) . . . . ?
 C56 C55 C54 C53 1.2(3) . . . . ?
 C88 C87 C86 N85 179.35(18) . . . . ?
 C88 C87 C86 C91 0.1(3) . . . . ?
 C79 C78 C77 C76 -110.6(2) . . . . ?
 C79 C80 C81 C82 65.8(3) . . . . ?
 C113 C112 C111 C110 -110.6(3) . . . . ?
 C113 C114 C115 C116 61.5(3) . . . . ?
 C49 C48 C47 C46 143.7(2) . . . . ?
 C43 C44 C45 C46 -178.9(2) . . . . ?
 C43 C44 C45 C67 1.2(4) . . . . ?
 C43 C42 C41 C40 -119.1(2) . . . . ?
 C43 C42 C41 C68 61.0(2) . . . . ?
 C54 C55 C56 C57 -0.7(3) . . . . ?
 C38 C37 C39 C40 -113.4(2) . . . . ?
 C37 C36 C35 N50 79.8(2) . . . . ?
 C37 C36 C35 C49 -98.6(2) . . . . ?
 C37 C38 C39 C40 109.2(2) . . . . ?
 C98 C72 C73 C71 107.00(19) . . . . ?
 C98 C72 C73 C74 -143.24(19) . . . . ?
 C98 C72 C71 C70 143.17(19) . . . . ?
 C98 C72 C71 C73 -106.8(2) . . . . ?
 C74 C73 C71 C70 2.0(3) . . . . ?
 C74 C73 C71 C72 -110.6(2) . . . . ?
 C5 C3 C4 C30 -106.9(2) . . . . ?
 C5 C3 C4 C31 109.8(2) . . . . ?
 C86 C87 C88 C89 -0.6(3) . . . . ?
 C75 C76 C77 C78 64.9(2) . . . . ?
 C105 C107 C108 C109 -145.2(2) . . . . ?
 C105 C107 C106 C132 -108.9(2) . . . . ?
 C105 C107 C106 C133 108.0(2) . . . . ?
 C91 C90 C89 N95 179.5(2) . . . . ?
 C91 C90 C89 C88 0.0(3) . . . . ?
 C45 C44 C43 C42 -112.1(2) . . . . ?
 C45 C46 C47 C48 63.3(2) . . . . ?
 C80 C81 C82 C83 137.4(2) . . . . ?
 C124 C123 C122 C121 0.3(3) . . . . ?
 C99 C72 C73 C71 -109.9(2) . . . . ?
 C99 C72 C73 C74 -0.2(3) . . . . ?
 C99 C72 C71 C70 -0.3(3) . . . . ?
 C99 C72 C71 C73 109.7(2) . . . . ?
 C89 C90 C91 C86 -0.4(3) . . . . ?
 C82 C83 C69 N84 -162.65(19) . . . . ?
 C82 C83 C69 C70 16.8(3) . . . . ?
 C108 C109 C110 C111 -116.6(2) . . . . ?
 C108 C107 C105 C104 0.8(3) . . . . ?
 C108 C107 C105 C106 -110.0(2) . . . . ?
 C108 C107 C106 C132 1.1(3) . . . . ?
 C108 C107 C106 C105 110.0(2) . . . . ?
 C108 C107 C106 C133 -142.0(2) . . . . ?
 C112 C113 C114 C115 -123.8(2) . . . . ?
 C112 C111 C110 C109 67.5(3) . . . . ?
 C4 C3 C5 C6 -111.6(2) . . . . ?
 C4 C5 C6 C7 150.4(2) . . . . ?
 C39 C38 C37 C36 -109.9(2) . . . . ?
 C114 C113 C112 C111 -179.18(19) . . . . ?
 C9 C10 C11 C12 -179.61(19) . . . . ?
 C9 C10 C11 C33 1.3(3) . . . . ?
 C77 C78 C79 C80 -179.11(19) . . . . ?
 C77 C78 C79 C101 0.1(3) . . . . ?
 C77 C76 C75 C74 -114.7(2) . . . . ?
 C77 C76 C75 C102 66.4(3) . . . . ?
 C106 C107 C105 C104 110.79(19) . . . . ?
 C106 C107 C108 C109 144.5(2) . . . . ?
 C8 C7 C6 C5 -177.9(2) . . . . ?
 C64 C38 C37 C36 144.0(2) . . . . ?
 C64 C38 C37 C39 -106.1(2) . . . . ?
 C64 C38 C39 C40 -144.4(2) . . . . ?
 C64 C38 C39 C37 106.5(2) . . . . ?
 C6 C5 C4 C3 108.5(2) . . . . ?
 C6 C5 C4 C30 -144.0(2) . . . . ?
 C6 C5 C4 C31 -0.8(3) . . . . ?
 C6 C7 C8 C9 -118.7(2) . . . . ?
 C47 C48 C49 C35 176.1(2) . . . . ?
 C47 C48 C49 C66 0.1(3) . . . . ?
 C110 C109 C108 C107 -176.9(2) . . . . ?
 C135 C113 C112 C111 0.4(3) . . . . ?
 C135 C113 C114 C115 56.6(3) . . . . ?
 C68 C41 C40 C39 -2.7(3) . . . . ?
 C115 C116 C117 C103 179.5(2) . . . . ?
 C115 C116 C117 C134 0.3(4) . . . . ?
 C136 C109 C108 C107 0.9(4) . . . . ?
 C136 C109 C110 C111 65.4(3) . . . . ?
 C101 C79 C80 C81 58.4(3) . . . . ?
 C65 C38 C37 C36 0.1(3) . . . . ?
 C65 C38 C37 C39 110.0(2) . . . . ?
 C65 C38 C39 C40 -0.3(3) . . . . ?
 C65 C38 C39 C37 -109.5(2) . . . . ?
 C33 C11 C12 C13 63.6(2) . . . . ?
 C67 C45 C46 C47 56.1(2) . . . . ?
 C34 C7 C8 C9 64.1(3) . . . . ?
 C34 C7 C6 C5 -1.0(4) . . . . ?

_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  1.188
_oxdiff_exptl_absorpt_empirical_full_min  0.800
