# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

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

data_compound_7
_database_code_depnum_ccdc_archive 'CCDC 2537503'
loop_
_audit_author_name
_audit_author_address
'John S. Wenger'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2026-04-20 deposited with the CCDC.	2026-04-29 downloaded from the CCDC.
;
_audit_creation_date             2026-04-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H89 P, C3.5 H4'
_chemical_formula_sum            'C75.50 H93 P'
_chemical_formula_weight         1031.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C72 H89 P1'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.2381(2)
_cell_length_b                   20.8779(2)
_cell_length_c                   21.5696(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.3510(10)
_cell_angle_gamma                90
_cell_volume                     6805.74(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    86499
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.5180
_cell_measurement_theta_min      2.0340
_cell_oxdiff_angle_alpha         90.0111(8)
_cell_oxdiff_angle_beta          97.3396(8)
_cell_oxdiff_angle_gamma         89.9603(7)
_cell_oxdiff_length_a            15.23855(14)
_cell_oxdiff_length_b            20.88266(18)
_cell_oxdiff_length_c            21.5635(2)
_cell_oxdiff_measurement_reflns_used 86499
_cell_oxdiff_volume              6805.74(11)
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.917
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.007
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2244
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.0406
-1 -1 2 0.0622
1 1 -2 0.0516
-2 1 2 0.0490
2 1 -2 0.0583
0 -1 0 0.0521
1 -1 -1 0.0584
1 -2 -1 0.0560
0 1 0 0.0521
-1 2 1 0.0513
0 -1 1 0.0418
2 0 1 0.0493
0 1 -1 0.0310
-2 -1 0 0.0689
-2 0 -1 0.0753
-1 2 2 0.0502
1 -2 -2 0.0464
1 2 -2 0.0424
-1 -2 -1 0.0584

_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0004 -0.9999 -1.0000 0.0641 -0.0781 0.0207
-0.9996 -1.0006 1.9997 -0.0422 0.0604 0.1655
0.9996 1.0006 -1.9997 0.0422 -0.0604 -0.1655
-1.9996 0.9994 2.0008 -0.2130 0.0348 0.1170
1.9998 1.0007 -2.0002 0.1103 -0.0068 -0.2191
-0.0001 -1.0001 -0.0003 0.0513 -0.0140 0.0511
0.9998 -0.9997 -1.0005 0.1322 -0.0244 -0.0329
0.9997 -1.9998 -1.0008 0.1835 -0.0385 0.0181
0.0001 1.0001 0.0003 -0.0513 0.0140 -0.0511
-0.9997 1.9998 1.0008 -0.1835 0.0385 -0.0181
0.0002 -1.0002 0.9994 0.0386 0.0500 0.0815
2.0006 0.0001 0.9986 0.1235 0.1713 -0.0769
-0.0002 1.0002 -0.9994 -0.0386 -0.0500 -0.0815
-2.0004 -1.0003 0.0008 -0.0849 -0.1213 0.1584
-2.0006 -0.0001 -0.9986 -0.1235 -0.1713 0.0769
-0.9994 1.9996 2.0005 -0.1963 0.1025 0.0122
0.9994 -1.9996 -2.0005 0.1963 -0.1025 -0.0122
0.9997 2.0006 -1.9994 -0.0091 -0.0464 -0.2166
-1.0006 -2.0000 -0.9997 0.0473 -0.1458 0.1254

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            115761
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         2.958
_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-Arc 150'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     11.00  36.00   0.50    2.94    --   59.89 -30.00  90.00   50
  2  ω     62.00  96.00   0.50    2.94    --   59.89  30.00-150.00   68
  3  ω     11.00  37.00   0.50    2.94    --   59.89 -30.00  60.00   52
  4  ω     28.00  61.00   0.50    2.94    --   59.89 -95.00  30.00   66
  5  ω     70.00 105.00   0.50    2.94    --   59.89  30.00-180.00   70
  6  ω     78.00 106.00   0.50    2.94    --   59.89  30.00 -30.00   56
  7  ω     11.00  36.00   0.50    2.94    --   59.89 -30.00   0.00   50
  8  ω     11.00  37.00   0.50    2.94    --   59.89 -30.00  30.00   52
  9  ω     12.00  37.00   0.50    2.94    --   59.89 -30.00 150.00   50
 10  ω     12.00  37.00   0.50    2.94    --   59.89 -30.00-180.00   50
 11  ω     41.00  67.00   0.50    2.94    --   59.89 -95.00-180.00   52
 12  ω     75.00 107.00   0.50    2.94    --   73.49  30.00-120.00   64
 13  ω     34.00  73.00   0.50    2.94    --   73.49 -95.00 -90.00   78
 14  ω     30.00  71.00   0.50    2.94    --   73.49-125.00-180.00   82
 15  ω     91.00 117.00   0.50    2.94    --   73.49  30.00 -60.00   52
 16  ω     76.00 111.00   0.50    2.94    --   73.49  30.00   0.00   70
 17  ω     77.00 123.00   0.50    2.94    --   73.49  30.00  30.00   92
 18  ω     82.00 121.00   0.50    2.94    --   73.49  30.00 -90.00   78
 19  ω     54.00 102.00   0.50    2.94    --   73.49-125.00-120.00   96
 20  ω     65.00 102.00   0.50    2.94    --   73.49-125.00  90.00   74
 21  ω     35.00  84.00   0.50    2.94    --   73.49 -95.00 -30.00   98
 22  ω     84.00 116.00   0.50    2.94    --   73.49  30.00  90.00   64
 23  ω     34.00  60.00   0.50    2.94    --   73.49 -95.00 -60.00   52
 24  ω     46.00 102.00   0.50    2.94    --   73.49-125.00 120.00  112
 25  ω     80.00 106.00   0.50    2.94    --   79.80-125.00   0.00   52
 26  ω     39.00  68.00   0.50    2.94    --   79.80-125.00   0.00   58
 27  ω     44.00  69.00   0.50    2.94    --   79.80 -95.00 -90.00   50
 28  ω     84.00 109.00   0.50    2.94    --   79.80-125.00  60.00   50
 29  ω     54.00  88.00   0.50    2.94    --   79.80 -95.00 -30.00   68
 30  ω     44.00  69.00   0.50    2.94    --   79.80-125.00  60.00   50
 31  ω     40.00  65.00   0.50    2.94    --   79.80 -95.00 120.00   50
 32  ω     64.00  90.00   0.50    2.94    --   79.80 -95.00-150.00   52
 33  ω     82.00 108.00   0.50    2.94    --   79.80-125.00  30.00   52
 34  ω     40.00  65.00   0.50    2.94    --   79.80 -95.00   0.00   50
 35  ω     81.00 106.00   0.50    2.94    --   79.80-125.00-120.00   50
 36  ω     64.00  90.00   0.50    2.94    --   79.80 -95.00 -60.00   52
 37  ω     49.00  78.00   0.50    2.94    --   79.80 -95.00-120.00   58
 38  ω     94.00 127.00   0.50    2.94    --   83.00  12.00-104.79   66
 39  ω     74.00 122.00   0.50    2.94    --   83.00  23.00 -33.00   96
 40  ω     62.00 126.00   0.50    2.94    --   83.00  19.00 168.89  128
 41  ω     47.00  73.00   0.50    2.94    --   83.00 -95.00  51.03   52
 42  ω     64.00  93.00   0.50    2.94    --   83.00-119.00-179.19   58
 43  ω     84.00 116.00   0.50    2.94    --   83.00-130.00 -23.97   64
 44  ω     70.00 120.00   0.50    2.94    --   83.00  23.00 -62.64  100
 45  ω     48.00  98.00   0.50    2.94    --   83.00   2.00 -97.42  100
 46  ω     44.00  92.00   0.50    2.94    --   83.00 -99.00  20.70   96
 47  ω     39.00  66.00   0.50    2.94    --   83.00-130.00 -23.97   54
 48  ω     48.00 106.00   0.50    2.94    --   83.00-114.00  90.10  116
 49  ω     52.00 112.00   0.50    2.94    --   83.00-125.00-146.43  120
 50  ω     91.00 120.00   0.50    2.94    --   83.00  36.00  65.77   58
 51  ω     59.00 125.00   0.50    2.94    --   83.00  21.00  61.16  132
 52  ω     40.00  70.00   0.50    2.94    --   83.00 -60.00  52.49   60
 53  ω     57.00 114.00   0.50    2.94    --   83.00-128.00 165.52  114
 54  ω     61.00 124.00   0.50    2.94    --   83.00  10.00 134.57  126
 55  ω     89.00 132.00   0.50    2.94    --   83.00  34.00-120.01   86
 56  ω     42.00  67.00   0.50    2.94    --   83.00 -62.00  -9.78   50
 57  ω     39.00  68.00   0.50    2.94    --   83.00-125.00 -68.28   58
 58  ω     40.00  65.00   0.50    2.94    --   83.00 -56.00 107.65   50
 59  ω     42.00  74.00   0.50    2.94    --   83.00 -64.00 -97.38   64
 60  ω     53.00 103.00   0.50    2.94    --   83.00  20.00-118.67  100
 61  ω     43.00  70.00   0.50    2.94    --   83.00 -69.00   7.59   54
 62  ω     75.00 120.00   0.50    2.94    --   83.00  19.00  11.88   90
 63  ω     65.00  94.00   0.50    2.94    --   83.00  -1.00  30.35   58
 64  ω     64.00  89.00   0.50    2.94    --   83.00 -96.00  80.08   50
 65  ω     75.00 117.00   0.50    2.94    --   83.00-132.00 -32.50   84
 66  ω     63.00 110.00   0.50    2.94    --   83.00-120.00 -74.93   94
 67  ω     85.00 110.00   0.50    2.94    --   83.00-120.00-132.64   50
 68  ω     52.00  80.00   0.50    2.94    --   83.00-120.00-132.64   56
 69  ω    -16.00  10.00   0.50    2.94    --   -3.00 -99.00  67.26   52
 70  ω    -17.00   9.00   0.50    2.94    --   -3.00 -97.00 -23.77   52
 71  ω    -38.00 -12.00   0.50    2.94    --   -3.00 -44.00 149.17   52
 72  ω    -17.00   8.00   0.50    2.94    --   -3.00 -99.00 130.59   50
 73  ω    -38.00 -12.00   0.50    2.94    --   -3.00 -62.00-173.28   52
 74  ω     -3.00  22.00   0.50    2.94    --   10.00  99.00  97.59   50
 75  ω      8.00  33.00   0.50    2.94    --   18.00  94.00 108.27   50
 76  ω     17.00  42.00   0.50    2.94    --   22.00  86.00-119.65   50
 77  ω     14.00  39.00   0.50    2.94    --   22.00  91.00   1.40   50
 78  ω     16.00  41.00   0.50    2.94    --   22.00  88.00 178.07   50
 79  ω     15.00  40.00   0.50    2.94    --   22.00  89.00 -64.74   50
 80  ω     28.00  53.00   0.50    2.94    --   26.00  76.00  96.25   50
 81  ω     31.00  56.00   0.50    2.94    --   30.00  77.00 151.74   50
 82  ω     35.00  60.00   0.50    2.94    --   34.00  77.00 -25.75   50
 83  ω     35.00  60.00   0.50    2.94    --   34.00  77.00  58.58   50
 84  ω     35.00  60.00   0.50    2.94    --   34.00  77.00 114.06   50
 85  ω     35.00  60.00   0.50    2.94    --   34.00  77.00-174.49   50
 86  ω     36.00  61.00   0.50    2.94    --   34.00  76.00 -53.06   50
 87  ω     39.00  64.00   0.50    2.94    --   38.00  77.00-153.85   50
 88  ω     40.00  65.00   0.50    2.94    --   38.00  75.00   1.17   50
 89  ω     39.00  64.00   0.50    2.94    --   38.00  77.00  21.90   50
 90  ω     39.00  64.00   0.50    2.94    --   38.00  77.00 178.22   50
 91  ω     39.00  64.00   0.50    2.94    --   38.00  77.00-135.06   50
 92  ω     43.00  68.00   0.50    2.94    --   42.00  77.00-103.88   50
 93  ω     44.00  69.00   0.50    2.94    --   42.00  76.00  36.07   50
 94  ω     43.00  68.00   0.50    2.94    --   42.00  77.00  92.81   50
 95  ω     43.00  68.00   0.50    2.94    --   42.00  77.00 134.66   50
 96  ω     43.00  68.00   0.50    2.94    --   42.00  77.00  68.67   50
 97  ω     43.00  68.00   0.50    2.94    --   42.00  77.00 -88.06   50
 98  ω     44.00  69.00   0.50    2.94    --   42.00  75.00 -19.28   50
 99  ω     43.00  68.00   0.50    2.94    --   42.00  77.00-119.64   50
100  ω     47.00  72.00   0.50    2.94    --   46.00  77.00 -49.34   50
101  ω     52.00  77.00   0.50    2.94    --   50.00  76.00 131.31   50
102  ω     52.00  77.00   0.50    2.94    --   50.00  76.00  -2.28   50
103  ω     51.00  76.00   0.50    2.94    --   50.00  77.00 -79.04   50
104  ω     52.00  77.00   0.50    2.94    --   50.00  76.00-157.07   50
105  ω     51.00  76.00   0.50    2.94    --   50.00  77.00  66.70   50
106  ω     51.00  76.00   0.50    2.94    --   50.00  77.00 167.68   50
107  ω     51.00  76.00   0.50    2.94    --   50.00  77.00-111.65   50
108  ω     51.00  76.00   0.50    2.94    --   50.00  77.00 105.82   50
109  ω     52.00  77.00   0.50    2.94    --   50.00  75.00-179.51   50
110  ω     55.00  80.00   0.50    2.94    --   54.00  77.00  17.27   50
111  ω     55.00  80.00   0.50    2.94    --   54.00  77.00 -24.87   50
112  ω     55.00  80.00   0.50    2.94    --   54.00  77.00 144.00   50
113  ω     62.00  87.00   0.50    2.94    --   58.00  72.00  58.86   50
114  ω     63.00  88.00   0.50    2.94    --   58.00  71.00-173.05   50
115  ω     62.00  87.00   0.50    2.94    --   58.00  72.00 149.36   50
116  ω     63.00  88.00   0.50    2.94    --   58.00  71.00 -55.77   50
117  ω     62.00  87.00   0.50    2.94    --   58.00  72.00 -44.03   50
118  ω     63.00  88.00   0.50    2.94    --   58.00  71.00 -65.84   50
119  ω     66.00  95.00   0.50    2.94    --   58.00  68.00-161.65   58
120  ω     62.00  87.00   0.50    2.94    --   58.00  72.00-138.55   50
121  ω     61.00  86.00   0.50    2.94    --   58.00  73.00  77.80   50
122  ω     11.00  37.00   0.50    2.94    --   59.89 -30.00 -60.00   52
123  ω     11.00  36.00   0.50    2.94    --   59.89 -30.00 120.00   50
124  ω     11.00  37.00   0.50    2.94    --   59.89 -30.00 -90.00   52
125  ω     11.00  36.00   0.50    2.94    --   59.89 -30.00-150.00   50
126  ω     11.00  36.00   0.50    2.94    --   59.89 -30.00 -30.00   50
127  ω     38.00  84.00   0.50    2.94    --   59.89   0.00-180.00   92
128  ω     11.00  37.00   0.50    2.94    --   59.89 -30.00-120.00   52
129  ω     66.00 101.00   0.50    2.94    --   62.00  72.00  41.75   70
130  ω     67.00  92.00   0.50    2.94    --   62.00  70.00 157.39   50
131  ω     66.00  91.00   0.50    2.94    --   62.00  72.00  10.76   50
132  ω     67.00  92.00   0.50    2.94    --   62.00  71.00-159.99   50
133  ω     67.00  92.00   0.50    2.94    --   62.00  70.00 -99.29   50
134  ω     65.00  90.00   0.50    2.94    --   62.00  73.00-118.98   50
135  ω     67.00  92.00   0.50    2.94    --   62.00  71.00 166.68   50
136  ω     68.00  93.00   0.50    2.94    --   66.00  75.00-132.14   50
137  ω     70.00  95.00   0.50    2.94    --   66.00  72.00 -12.55   50
138  ω     68.00  93.00   0.50    2.94    --   66.00  75.00  19.02   50
139  ω     68.00  93.00   0.50    2.94    --   66.00  75.00  85.09   50
140  ω     70.00 105.00   0.50    2.94    --   66.00  74.00 108.09   70
141  ω     69.00  94.00   0.50    2.94    --   66.00  73.00 -44.62   50
142  ω     70.00 102.00   0.50    2.94    --   66.00  74.00  98.25   64
143  ω     74.00  99.00   0.50    2.94    --   70.00  72.00 -95.96   50
144  ω     76.00 112.00   0.50    2.94    --   73.49   0.00-120.00   72
145  ω     37.00  70.00   0.50    2.94    --   73.49   0.00-120.00   66
146  ω     81.00 106.00   0.50    2.94    --   74.00  62.00  82.20   50
147  ω     87.00 112.00   0.50    2.94    --   78.00  53.00-102.29   50
148  ω     37.00  63.00   0.50    2.94    --   79.80-125.00  90.00   52
149  ω     44.00  70.00   0.50    2.94    --   79.80-125.00-150.00   52
150  ω     84.00 129.00   0.50    2.94    --   79.80  30.00  60.00   90
151  ω     81.00 106.00   0.50    2.94    --   79.80  30.00-120.00   50
152  ω     36.00  61.00   0.50    2.94    --   79.80-125.00 120.00   50
153  ω     40.00  66.00   0.50    2.94    --   79.80-125.00  30.00   52
154  ω     36.00  62.00   0.50    2.94    --   79.80-125.00 -60.00   52
155  ω     37.00  63.00   0.50    2.94    --   79.80-125.00 -90.00   52
156  ω     81.00 106.00   0.50    2.94    --   79.80  30.00-180.00   50
157  ω     36.00  62.00   0.50    2.94    --   79.80-125.00 150.00   52
158  ω     44.00  70.00   0.50    2.94    --   79.80-125.00-120.00   52
159  ω     91.00 117.00   0.50    2.94    --   83.00   2.00 127.60   52
160  ω     53.00  87.00   0.50    2.94    --   83.00   2.00 127.60   68
161  ω     60.00 120.00   0.50    2.94    --   83.00  -1.00  62.97  120
162  ω     38.00  63.00   0.50    2.94    --   83.00 -55.00-154.54   50
163  ω     38.00  63.00   0.50    2.94    --   83.00 -54.00 -72.47   50
164  ω     73.00 118.00   0.50    2.94    --   83.00  -2.00-156.71   90
165  ω     42.00  70.00   0.50    2.94    --   83.00  -2.00-156.71   56
166  ω     71.00 101.00   0.50    2.94    --   83.00  24.00 168.50   60
167  ω     92.00 117.00   0.50    2.94    --   83.00  37.00  18.42   50
168  ω     67.00 103.00   0.50    2.94    --   83.00  24.00   0.96   72
169  ω     94.00 124.00   0.50    2.94    --   83.00  41.00  -9.28   60
170  ω     93.00 118.00   0.50    2.94    --   83.00  42.00  76.92   50
171  ω     47.00 122.00   0.50    2.94    --   83.00   2.00 -47.96  150
172  ω     92.00 117.00   0.50    2.94    --   83.00  44.00 102.08   50
173  ω     90.00 118.00   0.50    2.94    --   83.00  60.00 161.91   56
174  ω     90.00 116.00   0.50    2.94    --   83.00-131.00-163.02   52
175  ω     39.00  70.00   0.50    2.94    --   83.00-131.00-163.02   62
176  ω     54.00  81.00   0.50    2.94    --   83.00   8.00  14.40   54
177  ω     91.00 118.00   0.50    2.94    --   83.00  62.00 175.28   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0680901000
_diffrn_orient_matrix_UB_12      -0.0513432000
_diffrn_orient_matrix_UB_13      -0.0127692000
_diffrn_orient_matrix_UB_21      0.0536625000
_diffrn_orient_matrix_UB_22      0.0140157000
_diffrn_orient_matrix_UB_23      0.0640465000
_diffrn_orient_matrix_UB_31      -0.0536110000
_diffrn_orient_matrix_UB_32      -0.0510861000
_diffrn_orient_matrix_UB_33      0.0303939000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9187
_reflns_number_total             12036
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1015
_refine_ls_number_reflns         12036
_refine_ls_number_restraints     1217
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0775
_refine_ls_restrained_S_all      1.000
_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)+(0.1172P)²+5.3982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2138
_refine_ls_wR_factor_ref         0.2275
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C54-C55 \\sim C54-C55A
 with sigma of 0.02
 C55-C56 \\sim C55A-C56A
 with sigma of 0.02
 C55-C64 \\sim C55A-C64A
 with sigma of 0.02
 C11-C64 \\sim C11-C64A
 with sigma of 0.02
 C56-C57 \\sim C56A-C57A
 with sigma of 0.02
 C57-C62 \\sim C57A-C62A
 with sigma of 0.02
 C57-C58 \\sim C57A-C58A
 with sigma of 0.02
 C64-C63 \\sim C64A-C63A
 with sigma of 0.02
 C62-C61 \\sim C62A-C61A
 with sigma of 0.02
 C62-C63 \\sim C62A-C63A
 with sigma of 0.02
 C58-C59 \\sim C58A-C59A
 with sigma of 0.02
 C58-C71 \\sim C58A-C71A
 with sigma of 0.02
 C58-C72 \\sim C58A-C72A
 with sigma of 0.02
 C61-C70 \\sim C61A-C70A
 with sigma of 0.02
 C61-C60 \\sim C61A-C60A
 with sigma of 0.02
 C61-C69 \\sim C61A-C69A
 with sigma of 0.02
 C60-C59 \\sim C60A-C59A
 with sigma of 0.02
 C54-C56 \\sim C54-C56A
 with sigma of 0.04
 C54-C64 \\sim C54-C64A
 with sigma of 0.04
 C55-C11 \\sim C55A-C11
 with sigma of 0.04
 C55-C57 \\sim C55A-C57A
 with sigma of 0.04
 C55-C63 \\sim C55A-C63A
 with sigma of 0.04
 C11-C63 \\sim C11-C63A
 with sigma of 0.04
 C56-C64 \\sim C56A-C64A
 with sigma of 0.04
 C56-C62 \\sim C56A-C62A
 with sigma of 0.04
 C56-C58 \\sim C56A-C58A
 with sigma of 0.04
 C57-C61 \\sim C57A-C61A
 with sigma of 0.04
 C57-C63 \\sim C57A-C63A
 with sigma of 0.04
 C57-C59 \\sim C57A-C59A
 with sigma of 0.04
 C57-C71 \\sim C57A-C71A
 with sigma of 0.04
 C57-C72 \\sim C57A-C72A
 with sigma of 0.04
 C64-C62 \\sim C64A-C62A
 with sigma of 0.04
 C62-C58 \\sim C62A-C58A
 with sigma of 0.04
 C62-C70 \\sim C62A-C70A
 with sigma of 0.04
 C62-C60 \\sim C62A-C60A
 with sigma of 0.04
 C62-C69 \\sim C62A-C69A
 with sigma of 0.04
 C58-C60 \\sim C58A-C60A
 with sigma of 0.04
 C61-C63 \\sim C61A-C63A
 with sigma of 0.04
 C61-C59 \\sim C61A-C59A
 with sigma of 0.04
 C70-C60 \\sim C70A-C60A
 with sigma of 0.04
 C70-C69 \\sim C70A-C69A
 with sigma of 0.04
 C60-C69 \\sim C60A-C69A
 with sigma of 0.04
 C59-C71 \\sim C59A-C71A
 with sigma of 0.04
 C59-C72 \\sim C59A-C72A
 with sigma of 0.04
 C71-C72 \\sim C71A-C72A
 with sigma of 0.04
 C26-C27 \\sim C26-C27A
 with sigma of 0.02
 C3-C36 \\sim C3-C36A
 with sigma of 0.02
 C27-C28 \\sim C27A-C28A
 with sigma of 0.02
 C27-C36 \\sim C27A-C36A
 with sigma of 0.02
 C28-C29 \\sim C28A-C29A
 with sigma of 0.02
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 C29-C34 \\sim C29A-C34A
 with sigma of 0.02
 C36-C35 \\sim C36A-C35A
 with sigma of 0.02
 C30-C44 \\sim C30A-C44A
 with sigma of 0.02
 C30-C43 \\sim C30A-C43A
 with sigma of 0.02
 C34-C35 \\sim C34A-C35A
 with sigma of 0.02
 C34-C33 \\sim C34A-C33A
 with sigma of 0.02
 C33-C42 \\sim C33A-C42A
 with sigma of 0.02
 C33-C32 \\sim C33A-C32A
 with sigma of 0.02
 C33-C41 \\sim C33A-C41A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 P1B-C27 \\sim P1B-C27A
 with sigma of 0.04
 P1B-C35 \\sim P1B-C35A
 with sigma of 0.04
 C26-C28 \\sim C26-C28A
 with sigma of 0.04
 C26-C36 \\sim C26-C36A
 with sigma of 0.04
 C3-C27 \\sim C3-C27A
 with sigma of 0.04
 C3-C35 \\sim C3-C35A
 with sigma of 0.04
 C27-C29 \\sim C27A-C29A
 with sigma of 0.04
 C27-C35 \\sim C27A-C35A
 with sigma of 0.04
 C28-C36 \\sim C28A-C36A
 with sigma of 0.04
 C28-C30 \\sim C28A-C30A
 with sigma of 0.04
 C28-C34 \\sim C28A-C34A
 with sigma of 0.04
 C29-C35 \\sim C29A-C35A
 with sigma of 0.04
 C29-C33 \\sim C29A-C33A
 with sigma of 0.04
 C29-C44 \\sim C29A-C44A
 with sigma of 0.04
 C29-C43 \\sim C29A-C43A
 with sigma of 0.04
 C29-C31 \\sim C29A-C31A
 with sigma of 0.04
 C36-C34 \\sim C36A-C34A
 with sigma of 0.04
 C30-C34 \\sim C30A-C34A
 with sigma of 0.04
 C30-C32 \\sim C30A-C32A
 with sigma of 0.04
 C34-C42 \\sim C34A-C42A
 with sigma of 0.04
 C34-C32 \\sim C34A-C32A
 with sigma of 0.04
 C34-C41 \\sim C34A-C41A
 with sigma of 0.04
 C35-C33 \\sim C35A-C33A
 with sigma of 0.04
 C33-C31 \\sim C33A-C31A
 with sigma of 0.04
 C44-C43 \\sim C44A-C43A
 with sigma of 0.04
 C44-C31 \\sim C44A-C31A
 with sigma of 0.04
 C43-C31 \\sim C43A-C31A
 with sigma of 0.04
 C42-C32 \\sim C42A-C32A
 with sigma of 0.04
 C42-C41 \\sim C42A-C41A
 with sigma of 0.04
 C32-C41 \\sim C32A-C41A
 with sigma of 0.04
 C35-P1A \\sim C63A-P1B
 with sigma of 0.02
 C33-C32A \\sim C33A-C32
 with sigma of 0.02
 C42-C33 \\sim C42A-C33A
 with sigma of 0.02
 C41-C33 \\sim C41A-C33A
 with sigma of 0.02
 C32A-C31 \\sim C32-C31A
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C43-C30 \\sim C43A-C30A
 with sigma of 0.02
 C44A-C30A \\sim C44-C30
 with sigma of 0.02
 C63A-P1B \\sim P1A-C35
 with sigma of 0.01
 C64A-P1B \\sim P1A-C36
 with sigma of 0.01
 C49-C50 \\sim C49-C50A
 with sigma of 0.02
 C50-C51 \\sim C50A-C51
 with sigma of 0.02
 C51-C67 \\sim C51-C67A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P1A \\sim P1B \\sim C1 \\sim C35 \\sim C36 \\sim C63A \\sim C64A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C20 \\sim C21 \\sim C22 \\sim C23 \\sim C30 \\sim C30A \\sim C31 \\sim C31A
\\sim C32 \\sim C33 \\sim C33A \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim
C41 \\sim C41A \\sim C42 \\sim C42A \\sim C43 \\sim C43A \\sim C44 \\sim C44A
\\sim C48 \\sim C49 \\sim C50 \\sim C50A \\sim C51 \\sim C58 \\sim C58A \\sim
C59 \\sim C59A \\sim C60 \\sim C60A \\sim C61 \\sim C61A \\sim C65 \\sim C66
\\sim C67 \\sim H67A \\sim C67A \\sim C68 \\sim C68A \\sim C69 \\sim C69A \\sim
C70 \\sim C70A \\sim C71 \\sim C71A \\sim C72 \\sim C72A: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 2A
C27 \\sim C28 \\sim C29 \\sim C34 \\sim C35 \\sim C36 \\sim C55 \\sim C56 \\sim
C57 \\sim C62 \\sim C63 \\sim C64: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C27A \\sim C28A \\sim C29A \\sim C34A \\sim C35A \\sim C36A \\sim C55A \\sim
C56A \\sim C57A \\sim C62A \\sim C63A \\sim C64A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 P1A, P1B, C1, C35, C36, C63A, C64A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C21, C22, C23, C30, C30A, C31, C31A, C32, C33, C33A, C37, C38, C39, C40,
 C41, C41A, C42, C42A, C43, C43A, C44, C44A, C48, C49, C50, C50A, C51, C58,
 C58A, C59, C59A, C60, C60A, C61, C61A, C65, C66, C67, H67A, C67A, C68, C68A,
 C69, C69A, C70, C70A, C71, C71A, C72, C72A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C27, C28, C29, C34, C35, C36, C55, C56, C57, C62, C63, C64
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C27A, C28A, C29A, C34A, C35A, C36A, C55A, C56A, C57A, C62A, C63A, C64A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(P1B)=Sof(C27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(C30A)=Sof(C31A)=
 Sof(H31C)=Sof(H31D)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C33A)=Sof(C34A)=Sof(C35A)=
 Sof(H35A)=Sof(C36A)=Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C42A)=
 Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=
 Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C55A)=Sof(C56A)=Sof(H56A)=
 Sof(C57A)=Sof(C58A)=Sof(C59A)=Sof(H59C)=Sof(H59D)=Sof(C60)=Sof(H60A)=Sof(H60B)=
 Sof(C61A)=Sof(C62A)=Sof(C63A)=Sof(H63A)=Sof(C64A)=Sof(C69)=Sof(H69A)=Sof(H69B)=
 Sof(H69C)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(C71A)=Sof(H71D)=Sof(H71E)=
 Sof(H71F)=Sof(C72A)=Sof(H72D)=Sof(H72E)=Sof(H72F)=1-FVAR(1)
 Sof(P1A)=Sof(C27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(C30)=Sof(C31)=Sof(H31A)=
 Sof(H31B)=Sof(C32A)=Sof(H32C)=Sof(H32D)=Sof(C33)=Sof(C34)=Sof(C35)=Sof(H35)=
 Sof(C36)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42)=Sof(H42A)=Sof(H42B)=
 Sof(H42C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44)=Sof(H44A)=Sof(H44B)=
 Sof(H44C)=Sof(C55)=Sof(C56)=Sof(H56)=Sof(C57)=Sof(C58)=Sof(C59)=Sof(H59A)=
 Sof(H59B)=Sof(C60A)=Sof(H60C)=Sof(H60D)=Sof(C61)=Sof(C62)=Sof(C63)=Sof(H63)=
 Sof(C64)=Sof(C69A)=Sof(H69D)=Sof(H69E)=Sof(H69F)=Sof(C70A)=Sof(H70D)=Sof(H70E)=
 Sof(H70F)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C72)=Sof(H72A)=Sof(H72B)=
 Sof(H72C)=FVAR(1)
 Sof(H49C)=Sof(H49D)=Sof(C50A)=Sof(H50C)=Sof(H50D)=Sof(C67A)=Sof(H67D)=
 Sof(H67E)=Sof(H67F)=Sof(C68A)=Sof(H68D)=Sof(H68E)=Sof(H68F)=1-FVAR(2)
 Sof(H49A)=Sof(H49B)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C67)=Sof(H67A)=Sof(H67B)=
 Sof(H67C)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=FVAR(2)
 Fixed Sof: H74(0.5) C76(0.5) H76A(0.5) H76B(0.5) H76C(0.5)
6.a Ternary CH refined with riding coordinates:
 C35(H35), C63A(H63A)
6.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C10(H10A,H10B), C21(H21A,H21B), C22(H22A,H22B), C31(H31A,H31B),
 C31A(H31C,H31D), C32(H32A,H32B), C32A(H32C,H32D), C49(H49A,H49B), C49(H49C,
 H49D), C50(H50A,H50B), C50A(H50C,H50D), C59(H59A,H59B), C59A(H59C,H59D),
 C60(H60A,H60B), C60A(H60C,H60D)
6.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C18(H18), C25(H25), C28(H28), C28A(H28A), C35A(H35A), C46(H46),
 C53(H53), C56(H56), C56A(H56A), C63(H63), C73(H73), C74(H74), C75(H75)
6.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C41(H41A,H41B,H41C), C41A(H41D,H41E,H41F), C42(H42A,H42B,H42C),
 C42A(H42D,H42E,H42F), C43(H43A,H43B,H43C), C43A(H43D,H43E,H43F), C44(H44A,H44B,
 H44C), C44A(H44D,H44E,H44F), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C),
 C67(H67A,H67B,H67C), C67A(H67D,H67E,H67F), C68(H68A,H68B,H68C), C68A(H68D,H68E,
 H68F), C69(H69A,H69B,H69C), C69A(H69D,H69E,H69F), C70(H70A,H70B,H70C),
 C70A(H70D,H70E,H70F), C71(H71A,H71B,H71C), C71A(H71D,H71E,H71F), C72(H72A,H72B,
 H72C), C72A(H72D,H72E,H72F), C76(H76A,H76B,H76C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1A P 0.3437(2) 0.78005(10) 0.55136(16) 0.0936(11) Uani 0.535(4) 1 d D U P A 1
P1B P 0.2936(2) 0.77800(14) 0.5058(2) 0.1030(14) Uani 0.465(4) 1 d D U P A 2
C1 C 0.31913(16) 0.69526(11) 0.53260(12) 0.0353(6) Uani 1 1 d . U . . .
C2 C 0.31141(15) 0.66378(11) 0.58826(11) 0.0320(5) Uani 1 1 d . . . . .
C3 C 0.30312(16) 0.69616(11) 0.64981(11) 0.0348(5) Uani 1 1 d D . . . .
C4 C 0.33300(16) 0.64134(11) 0.69708(11) 0.0339(5) Uani 1 1 d . . . . .
H4A H 0.395518 0.647725 0.714976 0.041 Uiso 1 1 calc R U . . .
H4B H 0.296180 0.641661 0.731709 0.041 Uiso 1 1 calc R U . . .
C5 C 0.32255(15) 0.57643(11) 0.66197(11) 0.0312(5) Uani 1 1 d . . . . .
C6 C 0.31799(14) 0.59729(11) 0.59400(11) 0.0306(5) Uani 1 1 d . . . . .
C7 C 0.32419(14) 0.56015(11) 0.54145(11) 0.0312(5) Uani 1 1 d . . . . .
H7 H 0.326152 0.514756 0.544383 0.037 Uiso 1 1 calc R U . . .
C8 C 0.32749(15) 0.59044(11) 0.48436(11) 0.0315(5) Uani 1 1 d . . . . .
C9 C 0.32995(15) 0.56032(11) 0.42018(11) 0.0334(5) Uani 1 1 d . . . . .
C10 C 0.31911(17) 0.61974(12) 0.37655(12) 0.0376(6) Uani 1 1 d . . . . .
H10A H 0.257493 0.622341 0.355605 0.045 Uiso 1 1 calc R U . . .
H10B H 0.359129 0.616130 0.344001 0.045 Uiso 1 1 calc R U . . .
C11 C 0.34210(16) 0.68089(11) 0.41668(11) 0.0352(6) Uani 1 1 d D . . . .
C12 C 0.32925(15) 0.65714(11) 0.48100(11) 0.0325(5) Uani 1 1 d . . . . .
C13 C 0.40354(16) 0.53398(12) 0.68073(12) 0.0372(6) Uani 1 1 d . . . . .
H13A H 0.456803 0.555921 0.670683 0.056 Uiso 1 1 calc R U . . .
H13B H 0.396428 0.493420 0.657774 0.056 Uiso 1 1 calc R U . . .
H13C H 0.409232 0.525442 0.725742 0.056 Uiso 1 1 calc R U . . .
C14 C 0.23965(16) 0.53963(13) 0.67517(13) 0.0417(6) Uani 1 1 d . . . . .
H14A H 0.245473 0.527739 0.719462 0.063 Uiso 1 1 calc R U . . .
H14B H 0.233216 0.500829 0.649415 0.063 Uiso 1 1 calc R U . . .
H14C H 0.187360 0.566826 0.665061 0.063 Uiso 1 1 calc R U . . .
C15 C 0.25299(17) 0.51333(12) 0.40398(13) 0.0406(6) Uani 1 1 d . . . . .
H15A H 0.258566 0.477872 0.434001 0.061 Uiso 1 1 calc R U . . .
H15B H 0.254458 0.496491 0.361715 0.061 Uiso 1 1 calc R U . . .
H15C H 0.196791 0.535612 0.405882 0.061 Uiso 1 1 calc R U . . .
C16 C 0.41648(17) 0.52385(13) 0.41667(13) 0.0441(6) Uani 1 1 d . . . . .
H16A H 0.466561 0.553443 0.424704 0.066 Uiso 1 1 calc R U . . .
H16B H 0.415606 0.505066 0.374960 0.066 Uiso 1 1 calc R U . . .
H16C H 0.422590 0.489710 0.448116 0.066 Uiso 1 1 calc R U . . .
C17 C 0.21237(16) 0.72410(11) 0.65802(11) 0.0346(5) Uani 1 1 d . . . . .
C18 C 0.12980(16) 0.69730(12) 0.64633(12) 0.0382(6) Uani 1 1 d . . . . .
H18 H 0.123858 0.655498 0.628901 0.046 Uiso 1 1 calc R U . . .
C19 C 0.05320(17) 0.73020(13) 0.65953(12) 0.0406(6) Uani 1 1 d . . . . .
C20 C -0.03571(18) 0.69585(15) 0.64768(15) 0.0524(7) Uani 1 1 d . U . . .
C21 C -0.1123(2) 0.74141(18) 0.6511(2) 0.0738(10) Uani 1 1 d . U . . .
H21A H -0.123973 0.764895 0.611024 0.089 Uiso 1 1 calc R U . . .
H21B H -0.165886 0.716083 0.656178 0.089 Uiso 1 1 calc R U . . .
C22 C -0.0971(2) 0.78918(17) 0.70351(19) 0.0695(10) Uani 1 1 d . U . . .
H22A H -0.087340 0.766005 0.743843 0.083 Uiso 1 1 calc R U . . .
H22B H -0.150736 0.815971 0.703559 0.083 Uiso 1 1 calc R U . . .
C23 C -0.01637(19) 0.83320(14) 0.69769(15) 0.0519(7) Uani 1 1 d . U . . .
C24 C 0.06312(17) 0.79229(12) 0.68506(12) 0.0406(6) Uani 1 1 d . . . . .
C25 C 0.14766(17) 0.81957(12) 0.69586(12) 0.0405(6) Uani 1 1 d . . . . .
H25 H 0.154344 0.861589 0.712695 0.049 Uiso 1 1 calc R U . . .
C26 C 0.22164(17) 0.78648(12) 0.68248(12) 0.0370(6) Uani 1 1 d D . . . .
C27 C 0.3133(6) 0.8081(6) 0.6794(8) 0.027(3) Uani 0.535(4) 1 d D U P A 1
C27A C 0.3164(7) 0.8039(7) 0.6943(9) 0.032(4) Uani 0.465(4) 1 d D U P A 2
C28 C 0.3601(9) 0.8591(8) 0.7072(10) 0.042(5) Uani 0.535(4) 1 d D U P A 1
H28 H 0.331184 0.890305 0.729448 0.050 Uiso 0.535(4) 1 calc R U P A 1
C28A C 0.3578(11) 0.8623(9) 0.7049(13) 0.042(5) Uani 0.465(4) 1 d D U P A 2
H28A H 0.323786 0.897481 0.716371 0.050 Uiso 0.465(4) 1 calc R U P A 2
C29 C 0.4525(9) 0.8649(8) 0.7025(12) 0.044(4) Uani 0.535(4) 1 d D U P A 1
C29A C 0.4490(10) 0.8725(9) 0.6994(15) 0.045(5) Uani 0.465(4) 1 d D U P A 2
C30 C 0.4974(7) 0.9263(6) 0.7290(6) 0.050(2) Uani 0.535(4) 1 d D U P A 1
C30A C 0.4934(9) 0.9342(7) 0.7243(7) 0.052(3) Uani 0.465(4) 1 d D U P A 2
C31 C 0.5978(5) 0.9177(4) 0.7352(4) 0.061(2) Uani 0.535(4) 1 d D U P A 1
H31A H 0.616707 0.885752 0.768142 0.073 Uiso 0.535(4) 1 calc R U P A 1
H31B H 0.627353 0.958871 0.747562 0.073 Uiso 0.535(4) 1 calc R U P A 1
C31A C 0.5882(6) 0.9374(4) 0.7093(6) 0.070(2) Uani 0.465(4) 1 d D U P A 2
H31C H 0.586953 0.955543 0.666814 0.084 Uiso 0.465(4) 1 calc R U P A 2
H31D H 0.620922 0.968110 0.738757 0.084 Uiso 0.465(4) 1 calc R U P A 2
C32 C 0.6394(6) 0.8771(4) 0.7119(6) 0.082(2) Uani 0.465(4) 1 d D U P A 2
H32A H 0.639551 0.856064 0.753022 0.099 Uiso 0.465(4) 1 calc R U P A 2
H32B H 0.701268 0.885473 0.704847 0.099 Uiso 0.465(4) 1 calc R U P A 2
C32A C 0.6250(5) 0.8953(3) 0.6728(4) 0.070(2) Uani 0.535(4) 1 d D . P A 1
H32C H 0.689014 0.901642 0.670976 0.084 Uiso 0.535(4) 1 calc R U P A 1
H32D H 0.590450 0.916928 0.636831 0.084 Uiso 0.535(4) 1 calc R U P A 1
C33 C 0.5997(7) 0.8198(4) 0.6762(5) 0.062(3) Uani 0.535(4) 1 d D U P A 1
C33A C 0.5868(8) 0.8303(5) 0.6535(6) 0.066(3) Uani 0.465(4) 1 d D U P A 2
C34 C 0.4967(9) 0.8181(8) 0.6837(5) 0.041(3) Uani 0.535(4) 1 d D U P A 2
C34A C 0.4946(13) 0.8220(9) 0.6633(7) 0.055(4) Uani 0.465(4) 1 d D U P A 1
C35 C 0.4461(6) 0.7639(5) 0.6422(4) 0.062(3) Uani 0.535(4) 1 d D U P A 1
H35 H 0.481986 0.723779 0.643092 0.075 Uiso 0.535(4) 1 calc R U P A 1
C35A C 0.4533(6) 0.7614(6) 0.6672(4) 0.036(2) Uani 0.465(4) 1 d D U P A 2
H35A H 0.486627 0.725978 0.655415 0.043 Uiso 0.465(4) 1 calc R U P A 2
C36 C 0.3592(7) 0.7567(5) 0.6556(7) 0.056(4) Uani 0.535(4) 1 d D U P A 1
C36A C 0.3625(8) 0.7543(6) 0.6673(9) 0.044(3) Uani 0.465(4) 1 d D U P A 2
C37 C -0.0483(2) 0.6634(2) 0.58368(18) 0.0795(11) Uani 1 1 d . U . . .
H37A H -0.040976 0.695145 0.551239 0.119 Uiso 1 1 calc R U . . .
H37B H -0.107751 0.644896 0.576029 0.119 Uiso 1 1 calc R U . . .
H37C H -0.004106 0.629433 0.582712 0.119 Uiso 1 1 calc R U . . .
C38 C -0.0394(2) 0.64331(17) 0.69761(19) 0.0691(9) Uani 1 1 d . U . . .
H38A H 0.010293 0.613746 0.696528 0.104 Uiso 1 1 calc R U . . .
H38B H -0.095243 0.619687 0.688959 0.104 Uiso 1 1 calc R U . . .
H38C H -0.035750 0.663130 0.739047 0.104 Uiso 1 1 calc R U . . .
C39 C -0.0371(3) 0.8797(2) 0.6443(2) 0.0919(13) Uani 1 1 d . U . . .
H39A H -0.045883 0.856064 0.604701 0.138 Uiso 1 1 calc R U . . .
H39B H 0.012126 0.909776 0.643853 0.138 Uiso 1 1 calc R U . . .
H39C H -0.091186 0.903397 0.649577 0.138 Uiso 1 1 calc R U . . .
C40 C 0.0017(2) 0.86917(16) 0.75931(17) 0.0650(9) Uani 1 1 d . U . . .
H40A H -0.051129 0.893366 0.766563 0.097 Uiso 1 1 calc R U . . .
H40B H 0.051254 0.898788 0.757616 0.097 Uiso 1 1 calc R U . . .
H40C H 0.016692 0.838546 0.793457 0.097 Uiso 1 1 calc R U . . .
C41 C 0.6162(6) 0.8220(7) 0.6077(5) 0.104(4) Uani 0.535(4) 1 d D U P A 1
H41A H 0.590166 0.861170 0.588110 0.156 Uiso 0.535(4) 1 calc R U P A 1
H41B H 0.588981 0.784564 0.585573 0.156 Uiso 0.535(4) 1 calc R U P A 1
H41C H 0.680053 0.821781 0.605439 0.156 Uiso 0.535(4) 1 calc R U P A 1
C41A C 0.5841(7) 0.8225(6) 0.5798(6) 0.084(3) Uani 0.465(4) 1 d D U P A 2
H41D H 0.557269 0.781149 0.566711 0.126 Uiso 0.465(4) 1 calc R U P A 2
H41E H 0.644439 0.824239 0.568686 0.126 Uiso 0.465(4) 1 calc R U P A 2
H41F H 0.548843 0.857172 0.558521 0.126 Uiso 0.465(4) 1 calc R U P A 2
C42 C 0.6518(9) 0.7660(7) 0.7102(7) 0.102(4) Uani 0.535(4) 1 d D U P A 1
H42A H 0.713527 0.768216 0.701950 0.153 Uiso 0.535(4) 1 calc R U P A 1
H42B H 0.626290 0.724792 0.695490 0.153 Uiso 0.535(4) 1 calc R U P A 1
H42C H 0.649466 0.770066 0.755209 0.153 Uiso 0.535(4) 1 calc R U P A 1
C42A C 0.6389(9) 0.7744(6) 0.6842(6) 0.069(3) Uani 0.465(4) 1 d D U P A 2
H42D H 0.701896 0.780355 0.680695 0.104 Uiso 0.465(4) 1 calc R U P A 2
H42E H 0.618161 0.734554 0.663262 0.104 Uiso 0.465(4) 1 calc R U P A 2
H42F H 0.630389 0.772265 0.728390 0.104 Uiso 0.465(4) 1 calc R U P A 2
C43 C 0.4686(9) 0.9841(7) 0.6885(8) 0.062(3) Uani 0.535(4) 1 d D U P A 1
H43A H 0.489743 0.979462 0.647704 0.093 Uiso 0.535(4) 1 calc R U P A 1
H43B H 0.493697 1.023111 0.708987 0.093 Uiso 0.535(4) 1 calc R U P A 1
H43C H 0.403897 0.987058 0.682756 0.093 Uiso 0.535(4) 1 calc R U P A 1
C43A C 0.4424(10) 0.9919(9) 0.6942(9) 0.062(3) Uani 0.465(4) 1 d D U P A 2
H43D H 0.433089 0.986415 0.648749 0.093 Uiso 0.465(4) 1 calc R U P A 2
H43E H 0.476568 1.031052 0.704737 0.093 Uiso 0.465(4) 1 calc R U P A 2
H43F H 0.385070 0.995090 0.710000 0.093 Uiso 0.465(4) 1 calc R U P A 2
C44 C 0.4711(10) 0.9392(12) 0.7949(7) 0.065(3) Uani 0.535(4) 1 d D U P A 1
H44A H 0.407929 0.949428 0.791393 0.098 Uiso 0.535(4) 1 calc R U P A 1
H44B H 0.505613 0.975342 0.814049 0.098 Uiso 0.535(4) 1 calc R U P A 1
H44C H 0.483281 0.900987 0.820985 0.098 Uiso 0.535(4) 1 calc R U P A 1
C44A C 0.4945(13) 0.9385(12) 0.7954(7) 0.070(4) Uani 0.465(4) 1 d D U P A 2
H44D H 0.433945 0.934472 0.805750 0.105 Uiso 0.465(4) 1 calc R U P A 2
H44E H 0.519062 0.979949 0.810214 0.105 Uiso 0.465(4) 1 calc R U P A 2
H44F H 0.531049 0.903915 0.815526 0.105 Uiso 0.465(4) 1 calc R U P A 2
C45 C 0.43525(16) 0.70792(11) 0.41285(11) 0.0341(5) Uani 1 1 d . . . . .
C46 C 0.51657(17) 0.68342(12) 0.43488(12) 0.0391(6) Uani 1 1 d . . . . .
H46 H 0.520209 0.643516 0.456223 0.047 Uiso 1 1 calc R U . . .
C47 C 0.59524(17) 0.71631(12) 0.42650(13) 0.0403(6) Uani 1 1 d . . . . .
C48 C 0.68333(18) 0.68411(14) 0.45036(17) 0.0588(8) Uani 1 1 d . U . . .
C49 C 0.7591(2) 0.73258(17) 0.4507(2) 0.0771(11) Uani 1 1 d D U . . .
H49A H 0.761030 0.759064 0.488930 0.093 Uiso 0.862(5) 1 calc R U P B 1
H49B H 0.815537 0.708640 0.453429 0.093 Uiso 0.862(5) 1 calc R U P B 1
H49C H 0.793704 0.729761 0.492710 0.093 Uiso 0.138(5) 1 calc R U P B 2
H49D H 0.797885 0.716009 0.420889 0.093 Uiso 0.138(5) 1 calc R U P B 2
C50 C 0.7537(2) 0.77579(18) 0.3962(2) 0.0631(11) Uani 0.862(5) 1 d D U P B 1
H50A H 0.757631 0.749818 0.358238 0.076 Uiso 0.862(5) 1 calc R U P B 1
H50B H 0.805373 0.804967 0.401555 0.076 Uiso 0.862(5) 1 calc R U P B 1
C50A C 0.7483(12) 0.7963(8) 0.4381(10) 0.050(3) Uani 0.138(5) 1 d D U P B 2
H50C H 0.804161 0.812922 0.425368 0.060 Uiso 0.138(5) 1 calc R U P B 2
H50D H 0.738779 0.818411 0.477249 0.060 Uiso 0.138(5) 1 calc R U P B 2
C51 C 0.67069(18) 0.81530(13) 0.38626(14) 0.0480(6) Uani 1 1 d D U . . .
C52 C 0.58948(17) 0.77544(12) 0.39596(12) 0.0389(6) Uani 1 1 d . . . . .
C53 C 0.50549(17) 0.80080(12) 0.37502(13) 0.0402(6) Uani 1 1 d . . . . .
H53 H 0.501089 0.841282 0.354747 0.048 Uiso 1 1 calc R U . . .
C54 C 0.42945(16) 0.76804(12) 0.38334(12) 0.0370(6) Uani 1 1 d D . . . .
C55 C 0.3350(6) 0.7830(7) 0.3649(10) 0.031(4) Uani 0.535(4) 1 d D U P A 1
C55A C 0.3369(7) 0.7903(8) 0.3772(12) 0.030(4) Uani 0.465(4) 1 d D U P A 2
C56 C 0.2933(9) 0.8368(10) 0.3407(17) 0.042(5) Uani 0.535(4) 1 d D U P A 1
H56 H 0.326657 0.868187 0.322100 0.051 Uiso 0.535(4) 1 calc R U P A 1
C56A C 0.2960(9) 0.8435(11) 0.3494(18) 0.034(4) Uani 0.465(4) 1 d D U P A 2
H56A H 0.330288 0.875039 0.331699 0.041 Uiso 0.465(4) 1 calc R U P A 2
C57 C 0.2028(8) 0.8475(6) 0.3424(8) 0.048(4) Uani 0.535(4) 1 d D U P A 1
C57A C 0.2034(8) 0.8521(7) 0.3468(10) 0.046(4) Uani 0.465(4) 1 d D U P A 2
C58 C 0.1644(8) 0.9115(6) 0.3154(6) 0.072(3) Uani 0.535(4) 1 d D U P A 1
C58A C 0.1589(7) 0.9108(5) 0.3133(6) 0.055(2) Uani 0.465(4) 1 d D U P A 2
C59 C 0.0643(6) 0.9109(5) 0.3144(6) 0.093(3) Uani 0.535(4) 1 d D U P A 1
H59A H 0.045323 0.956093 0.316927 0.112 Uiso 0.535(4) 1 calc R U P A 1
H59B H 0.038870 0.894971 0.272688 0.112 Uiso 0.535(4) 1 calc R U P A 1
C59A C 0.0752(5) 0.9264(4) 0.3430(4) 0.0541(18) Uani 0.465(4) 1 d D U P A 2
H59C H 0.045291 0.964554 0.322897 0.065 Uiso 0.465(4) 1 calc R U P A 2
H59D H 0.090427 0.935238 0.388221 0.065 Uiso 0.465(4) 1 calc R U P A 2
C60 C 0.0126(8) 0.8657(5) 0.3328(5) 0.061(2) Uani 0.465(4) 1 d D U P A 2
H60A H 0.007612 0.851115 0.288798 0.073 Uiso 0.465(4) 1 calc R U P A 2
H60B H -0.047300 0.875983 0.343029 0.073 Uiso 0.465(4) 1 calc R U P A 2
C60A C 0.0250(8) 0.8775(5) 0.3575(6) 0.084(3) Uani 0.535(4) 1 d D U P A 1
H60C H -0.039110 0.876428 0.342397 0.101 Uiso 0.535(4) 1 calc R U P A 1
H60D H 0.032122 0.903305 0.396314 0.101 Uiso 0.535(4) 1 calc R U P A 1
C61 C 0.0518(10) 0.8106(10) 0.3756(17) 0.062(2) Uani 0.535(4) 1 d D U P A 1
C61A C 0.0574(11) 0.8119(13) 0.378(2) 0.069(3) Uani 0.465(4) 1 d D U P A 2
C62 C 0.1498(8) 0.8017(6) 0.3670(7) 0.041(2) Uani 0.535(4) 1 d D U P A 1
C62A C 0.1579(9) 0.8053(8) 0.3770(10) 0.064(5) Uani 0.465(4) 1 d D U P A 2
C63 C 0.1927(5) 0.7439(4) 0.3875(3) 0.0271(13) Uani 0.535(4) 1 d D U P A 1
H63 H 0.158450 0.710214 0.401716 0.033 Uiso 0.535(4) 1 calc R U P A 1
C63A C 0.2018(7) 0.7521(6) 0.4098(5) 0.069(4) Uani 0.465(4) 1 d D U P A 2
H63A H 0.165573 0.712276 0.410875 0.082 Uiso 0.465(4) 1 calc R U P A 2
C64 C 0.2829(6) 0.7347(5) 0.3876(5) 0.0296(19) Uani 0.535(4) 1 d D U P A 1
C64A C 0.2898(7) 0.7425(5) 0.4046(6) 0.042(3) Uani 0.465(4) 1 d D U P A 2
C65 C 0.6836(3) 0.6605(2) 0.5175(2) 0.0961(14) Uani 1 1 d . U . . .
H65A H 0.669683 0.696210 0.544056 0.144 Uiso 1 1 calc R U . . .
H65B H 0.742178 0.643366 0.533044 0.144 Uiso 1 1 calc R U . . .
H65C H 0.639086 0.626729 0.518438 0.144 Uiso 1 1 calc R U . . .
C66 C 0.6980(2) 0.62909(19) 0.4076(3) 0.1099(17) Uani 1 1 d . U . . .
H66A H 0.648086 0.599234 0.405877 0.165 Uiso 1 1 calc R U . . .
H66B H 0.752804 0.606781 0.423589 0.165 Uiso 1 1 calc R U . . .
H66C H 0.702518 0.645492 0.365571 0.165 Uiso 1 1 calc R U . . .
C67 C 0.6743(5) 0.8731(2) 0.4308(3) 0.0688(17) Uani 0.862(5) 1 d D U P B 1
H67A H 0.679007 0.857899 0.474045 0.103 Uiso 0.862(5) 1 calc R U P B 1
H67B H 0.620360 0.898640 0.421192 0.103 Uiso 0.862(5) 1 calc R U P B 1
H67C H 0.725969 0.899515 0.425381 0.103 Uiso 0.862(5) 1 calc R U P B 1
C67A C 0.669(4) 0.8837(10) 0.4069(19) 0.069(7) Uani 0.138(5) 1 d D U P B 2
H67D H 0.728986 0.897968 0.421830 0.104 Uiso 0.138(5) 1 calc R U P B 2
H67E H 0.631839 0.887482 0.440773 0.104 Uiso 0.138(5) 1 calc R U P B 2
H67F H 0.643966 0.910491 0.371609 0.104 Uiso 0.138(5) 1 calc R U P B 2
C68 C 0.6631(2) 0.8420(2) 0.31930(19) 0.0650(11) Uani 0.862(5) 1 d . U P B 1
H68A H 0.717204 0.865506 0.313712 0.097 Uiso 0.862(5) 1 calc R U P B 1
H68B H 0.612210 0.871044 0.312236 0.097 Uiso 0.862(5) 1 calc R U P B 1
H68C H 0.654959 0.806602 0.289325 0.097 Uiso 0.862(5) 1 calc R U P B 1
C68A C 0.7039(15) 0.7821(14) 0.3204(11) 0.064(5) Uani 0.138(5) 1 d . U P B 2
H68D H 0.716314 0.736505 0.327627 0.096 Uiso 0.138(5) 1 calc R U P B 2
H68E H 0.757519 0.803824 0.310726 0.096 Uiso 0.138(5) 1 calc R U P B 2
H68F H 0.656823 0.787143 0.285305 0.096 Uiso 0.138(5) 1 calc R U P B 2
C69 C 0.0473(12) 0.8272(6) 0.4434(7) 0.074(3) Uani 0.465(4) 1 d D U P A 2
H69A H 0.068661 0.870749 0.453151 0.111 Uiso 0.465(4) 1 calc R U P A 2
H69B H 0.081730 0.796737 0.471326 0.111 Uiso 0.465(4) 1 calc R U P A 2
H69C H -0.015308 0.824210 0.449327 0.111 Uiso 0.465(4) 1 calc R U P A 2
C69A C 0.0410(12) 0.8021(6) 0.4478(6) 0.089(4) Uani 0.535(4) 1 d D U P A 1
H69D H 0.087018 0.826713 0.473279 0.133 Uiso 0.535(4) 1 calc R U P A 1
H69E H 0.046793 0.756656 0.459049 0.133 Uiso 0.535(4) 1 calc R U P A 1
H69F H -0.017403 0.817581 0.455252 0.133 Uiso 0.535(4) 1 calc R U P A 1
C70 C 0.0066(16) 0.7502(8) 0.3563(11) 0.085(4) Uani 0.465(4) 1 d D U P A 2
H70A H -0.057227 0.758423 0.352026 0.127 Uiso 0.465(4) 1 calc R U P A 2
H70B H 0.021499 0.716073 0.387102 0.127 Uiso 0.465(4) 1 calc R U P A 2
H70C H 0.023272 0.736849 0.315857 0.127 Uiso 0.465(4) 1 calc R U P A 2
C70A C -0.0041(16) 0.7613(7) 0.3405(9) 0.081(4) Uani 0.535(4) 1 d D U P A 1
H70D H -0.065852 0.767270 0.347581 0.122 Uiso 0.535(4) 1 calc R U P A 1
H70E H 0.015997 0.718637 0.354873 0.122 Uiso 0.535(4) 1 calc R U P A 1
H70F H 0.000471 0.765485 0.295762 0.122 Uiso 0.535(4) 1 calc R U P A 1
C71 C 0.2053(8) 0.9683(5) 0.3550(6) 0.095(3) Uani 0.535(4) 1 d D U P A 1
H71A H 0.200397 0.960364 0.399263 0.142 Uiso 0.535(4) 1 calc R U P A 1
H71B H 0.173577 1.007741 0.341624 0.142 Uiso 0.535(4) 1 calc R U P A 1
H71C H 0.267761 0.972716 0.349369 0.142 Uiso 0.535(4) 1 calc R U P A 1
C71A C 0.2210(8) 0.9698(5) 0.3218(6) 0.072(3) Uani 0.465(4) 1 d D U P A 2
H71D H 0.244823 0.974168 0.366049 0.108 Uiso 0.465(4) 1 calc R U P A 2
H71E H 0.187651 1.008481 0.307994 0.108 Uiso 0.465(4) 1 calc R U P A 2
H71F H 0.269864 0.964133 0.296880 0.108 Uiso 0.465(4) 1 calc R U P A 2
C72 C 0.1867(7) 0.9171(5) 0.2481(5) 0.102(3) Uani 0.535(4) 1 d D U P A 1
H72A H 0.250667 0.912555 0.248124 0.153 Uiso 0.535(4) 1 calc R U P A 1
H72B H 0.167588 0.959039 0.231025 0.153 Uiso 0.535(4) 1 calc R U P A 1
H72C H 0.155941 0.883258 0.222371 0.153 Uiso 0.535(4) 1 calc R U P A 1
C72A C 0.1400(5) 0.9005(5) 0.2423(4) 0.065(2) Uani 0.465(4) 1 d D U P A 2
H72D H 0.194588 0.887450 0.226188 0.098 Uiso 0.465(4) 1 calc R U P A 2
H72E H 0.118365 0.940579 0.222128 0.098 Uiso 0.465(4) 1 calc R U P A 2
H72F H 0.095133 0.867064 0.233309 0.098 Uiso 0.465(4) 1 calc R U P A 2
C73 C -0.0497(2) 0.5408(2) 0.45892(19) 0.0815(12) Uani 1 1 d . . . . .
H73 H -0.083661 0.568573 0.430357 0.098 Uiso 1 1 calc R U . . .
C74 C 0.0366(2) 0.5556(2) 0.48110(19) 0.0778(11) Uani 1 1 d . . . . .
H74 H 0.062544 0.594154 0.468686 0.093 Uiso 0.5 1 calc R U P C -2
C75 C 0.0854(2) 0.5136(3) 0.52178(18) 0.0801(13) Uani 1 1 d . . . . .
H75 H 0.145373 0.523388 0.536387 0.096 Uiso 1 1 calc R U . . .
C76 C 0.0731(6) 0.6103(4) 0.4655(4) 0.079(2) Uani 0.5 1 d . . P D -1
H76A H 0.091027 0.606232 0.423670 0.118 Uiso 0.5 1 calc R U P D -1
H76B H 0.125044 0.619778 0.495772 0.118 Uiso 0.5 1 calc R U P D -1
H76C H 0.029909 0.645065 0.465666 0.118 Uiso 0.5 1 calc R U P D -1


_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
P1A C1 1.843(3) . ?
P1A C35 2.368(9) . ?
P1A C36 2.283(15) . ?
P1B C1 1.847(4) . ?
P1B C63A 2.407(10) . ?
P1B C64A 2.300(13) . ?
C1 C2 1.387(3) . ?
C1 C12 1.393(3) . ?
C2 C3 1.509(3) . ?
C2 C6 1.396(3) . ?
C3 C4 1.561(3) . ?
C3 C17 1.532(3) . ?
C3 C36 1.521(9) . ?
C3 C36A 1.532(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.551(3) . ?
C5 C6 1.522(3) . ?
C5 C13 1.531(3) . ?
C5 C14 1.536(3) . ?
C6 C7 1.387(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(3) . ?
C8 C9 1.525(3) . ?
C8 C12 1.395(3) . ?
C9 C10 1.553(3) . ?
C9 C15 1.535(3) . ?
C9 C16 1.533(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.557(3) . ?
C11 C12 1.509(3) . ?
C11 C45 1.540(3) . ?
C11 C64 1.525(8) . ?
C11 C64A 1.518(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.371(4) . ?
C17 C26 1.406(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.414(3) . ?
C19 C20 1.525(4) . ?
C19 C24 1.409(4) . ?
C20 C21 1.515(4) . ?
C20 C37 1.527(4) . ?
C20 C38 1.543(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.503(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.554(4) . ?
C23 C24 1.535(3) . ?
C23 C39 1.509(5) . ?
C23 C40 1.521(4) . ?
C24 C25 1.401(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(3) . ?
C26 C27 1.477(9) . ?
C26 C27A 1.479(10) . ?
C27 C28 1.376(10) . ?
C27 C36 1.412(9) . ?
C27A C28A 1.378(11) . ?
C27A C36A 1.418(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.430(10) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.426(11) . ?
C29 C30 1.530(10) . ?
C29 C34A 1.44(2) . ?
C29A C30A 1.520(11) . ?
C29A C34 1.41(2) . ?
C30 C31 1.530(10) . ?
C30 C43 1.521(10) . ?
C30 C44 1.548(10) . ?
C30A C31A 1.522(11) . ?
C30A C43A 1.530(11) . ?
C30A C44A 1.534(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32A 1.532(10) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32 1.478(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33A 1.710(12) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C32A C33 1.626(10) . ?
C33 C34A 1.59(2) . ?
C33 C41 1.531(11) . ?
C33 C42 1.510(10) . ?
C33A C34 1.613(16) . ?
C33A C41A 1.595(12) . ?
C33A C42A 1.514(12) . ?
C34 C35A 1.380(18) . ?
C34A C35 1.462(19) . ?
C35 H35 1.0000 . ?
C35 C36 1.399(9) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.392(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C45 C46 1.368(3) . ?
C45 C54 1.405(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.413(4) . ?
C47 C48 1.530(4) . ?
C47 C52 1.397(4) . ?
C48 C49 1.535(4) . ?
C48 C65 1.530(5) . ?
C48 C66 1.507(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 H49C 0.9900 . ?
C49 H49D 0.9900 . ?
C49 C50 1.476(5) . ?
C49 C50A 1.364(15) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.503(4) . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
C50A C51 1.570(15) . ?
C51 C52 1.528(4) . ?
C51 C67 1.538(5) . ?
C51 C67A 1.498(18) . ?
C51 C68 1.539(5) . ?
C51 C68A 1.71(2) . ?
C52 C53 1.405(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.377(3) . ?
C54 C55 1.477(9) . ?
C54 C55A 1.475(10) . ?
C55 C56 1.361(9) . ?
C55 C64 1.408(9) . ?
C55A C56A 1.373(10) . ?
C55A C64A 1.403(10) . ?
C56 H56 0.9500 . ?
C56 C57 1.401(10) . ?
C56A H56A 0.9500 . ?
C56A C57A 1.416(10) . ?
C57 C58 1.541(10) . ?
C57 C62 1.399(9) . ?
C57A C58A 1.536(10) . ?
C57A C62A 1.406(10) . ?
C58 C59 1.521(11) . ?
C58 C71 1.545(12) . ?
C58 C72 1.537(12) . ?
C58A C59A 1.535(11) . ?
C58A C71A 1.551(11) . ?
C58A C72A 1.537(12) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60A 1.361(16) . ?
C59A H59C 0.9900 . ?
C59A H59D 0.9900 . ?
C59A C60 1.584(14) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61A 1.59(3) . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C60A C61 1.49(2) . ?
C61 C62 1.539(10) . ?
C61 C69A 1.60(4) . ?
C61 C70A 1.48(3) . ?
C61A C62A 1.542(11) . ?
C61A C69 1.47(5) . ?
C61A C70 1.55(4) . ?
C62 C63 1.416(9) . ?
C62A C63A 1.436(11) . ?
C63 H63 0.9500 . ?
C63 C64 1.388(8) . ?
C63A H63A 1.0000 . ?
C63A C64A 1.374(10) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C67A H67D 0.9800 . ?
C67A H67E 0.9800 . ?
C67A H67F 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C69A H69D 0.9800 . ?
C69A H69E 0.9800 . ?
C69A H69F 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?
C73 H73 0.9500 . ?
C73 C74 1.376(5) . ?
C73 C75 1.348(6) 3_566 ?
C74 H74 0.9500 . ?
C74 C75 1.387(6) . ?
C74 C76 1.331(8) . ?
C75 H75 0.9500 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 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
C1 P1A C35 98.0(3) . . ?
C1 P1A C36 90.2(3) . . ?
C36 P1A C35 35.0(2) . . ?
C1 P1B C63A 97.7(3) . . ?
C1 P1B C64A 88.5(3) . . ?
C64A P1B C63A 33.9(3) . . ?
C2 C1 P1A 107.6(2) . . ?
C2 C1 P1B 132.5(2) . . ?
C2 C1 C12 116.8(2) . . ?
C12 C1 P1A 133.2(2) . . ?
C12 C1 P1B 109.0(2) . . ?
C1 C2 C3 125.1(2) . . ?
C1 C2 C6 122.3(2) . . ?
C6 C2 C3 112.4(2) . . ?
C2 C3 C4 101.29(18) . . ?
C2 C3 C17 116.8(2) . . ?
C2 C3 C36 109.5(5) . . ?
C2 C3 C36A 117.3(6) . . ?
C17 C3 C4 113.32(19) . . ?
C36 C3 C4 116.2(6) . . ?
C36 C3 C17 100.4(4) . . ?
C36A C3 C4 107.8(7) . . ?
C36A C3 C17 100.6(5) . . ?
C3 C4 H4A 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
C5 C4 C3 108.58(19) . . ?
C5 C4 H4A 110.0 . . ?
C5 C4 H4B 110.0 . . ?
C6 C5 C4 102.10(18) . . ?
C6 C5 C13 110.85(19) . . ?
C6 C5 C14 112.6(2) . . ?
C13 C5 C4 110.35(19) . . ?
C13 C5 C14 108.4(2) . . ?
C14 C5 C4 112.47(19) . . ?
C2 C6 C5 111.3(2) . . ?
C7 C6 C2 119.7(2) . . ?
C7 C6 C5 128.9(2) . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 118.9(2) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 C9 128.6(2) . . ?
C7 C8 C12 120.2(2) . . ?
C12 C8 C9 111.2(2) . . ?
C8 C9 C10 101.98(18) . . ?
C8 C9 C15 111.31(19) . . ?
C8 C9 C16 111.8(2) . . ?
C15 C9 C10 110.7(2) . . ?
C16 C9 C10 113.1(2) . . ?
C16 C9 C15 108.0(2) . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
C9 C10 C11 108.61(19) . . ?
H10A C10 H10B 108.3 . . ?
C11 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
C12 C11 C10 101.25(19) . . ?
C12 C11 C45 113.5(2) . . ?
C12 C11 C64 118.7(4) . . ?
C12 C11 C64A 108.1(5) . . ?
C45 C11 C10 114.46(19) . . ?
C64 C11 C10 107.3(4) . . ?
C64 C11 C45 102.0(4) . . ?
C64A C11 C10 121.6(5) . . ?
C64A C11 C45 98.5(5) . . ?
C1 C12 C8 121.6(2) . . ?
C1 C12 C11 126.0(2) . . ?
C8 C12 C11 112.4(2) . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C14 H14A 109.5 . . ?
C5 C14 H14B 109.5 . . ?
C5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C16 H16A 109.5 . . ?
C9 C16 H16B 109.5 . . ?
C9 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C3 130.1(2) . . ?
C18 C17 C26 119.5(2) . . ?
C26 C17 C3 110.3(2) . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.8(2) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C20 118.4(2) . . ?
C24 C19 C18 118.4(2) . . ?
C24 C19 C20 123.1(2) . . ?
C19 C20 C37 111.5(3) . . ?
C19 C20 C38 109.2(2) . . ?
C21 C20 C19 111.7(3) . . ?
C21 C20 C37 108.3(3) . . ?
C21 C20 C38 108.3(3) . . ?
C37 C20 C38 107.7(3) . . ?
C20 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 C20 114.1(3) . . ?
C22 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C21 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C21 C22 C23 112.3(3) . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C24 C23 C22 109.7(2) . . ?
C39 C23 C22 110.6(3) . . ?
C39 C23 C24 108.4(2) . . ?
C39 C23 C40 110.3(3) . . ?
C40 C23 C22 106.2(2) . . ?
C40 C23 C24 111.8(3) . . ?
C19 C24 C23 122.3(2) . . ?
C25 C24 C19 119.3(2) . . ?
C25 C24 C23 118.3(2) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.3(2) . . ?
C26 C25 H25 119.4 . . ?
C17 C26 C27 108.4(4) . . ?
C17 C26 C27A 110.0(5) . . ?
C25 C26 C17 119.7(2) . . ?
C25 C26 C27 131.1(5) . . ?
C25 C26 C27A 130.2(5) . . ?
C28 C27 C26 131.0(9) . . ?
C28 C27 C36 119.6(9) . . ?
C36 C27 C26 107.4(7) . . ?
C28A C27A C26 131.4(12) . . ?
C28A C27A C36A 118.3(10) . . ?
C36A C27A C26 105.9(8) . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(10) . . ?
C29 C28 H28 120.2 . . ?
C27A C28A H28A 118.3 . . ?
C27A C28A C29A 123.3(13) . . ?
C29A C28A H28A 118.3 . . ?
C28 C29 C30 116.1(9) . . ?
C28 C29 C34A 120.5(12) . . ?
C34A C29 C30 122.0(11) . . ?
C28A C29A C30A 119.5(11) . . ?
C34 C29A C28A 115.9(13) . . ?
C34 C29A C30A 123.1(12) . . ?
C29 C30 C31 109.2(9) . . ?
C29 C30 C44 109.5(11) . . ?
C31 C30 C44 108.2(8) . . ?
C43 C30 C29 111.6(11) . . ?
C43 C30 C31 110.8(8) . . ?
C43 C30 C44 107.5(11) . . ?
C29A C30A C31A 110.7(10) . . ?
C29A C30A C43A 109.8(13) . . ?
C29A C30A C44A 110.5(13) . . ?
C31A C30A C43A 108.6(9) . . ?
C31A C30A C44A 108.7(10) . . ?
C43A C30A C44A 108.5(12) . . ?
C30 C31 H31A 109.7 . . ?
C30 C31 H31B 109.7 . . ?
C30 C31 C32A 109.8(8) . . ?
H31A C31 H31B 108.2 . . ?
C32A C31 H31A 109.7 . . ?
C32A C31 H31B 109.7 . . ?
C30A C31A H31C 107.9 . . ?
C30A C31A H31D 107.9 . . ?
H31C C31A H31D 107.2 . . ?
C32 C31A C30A 117.7(10) . . ?
C32 C31A H31C 107.9 . . ?
C32 C31A H31D 107.9 . . ?
C31A C32 H32A 110.7 . . ?
C31A C32 H32B 110.7 . . ?
C31A C32 C33A 105.4(9) . . ?
H32A C32 H32B 108.8 . . ?
C33A C32 H32A 110.7 . . ?
C33A C32 H32B 110.7 . . ?
C31 C32A H32C 111.9 . . ?
C31 C32A H32D 111.9 . . ?
C31 C32A C33 99.5(6) . . ?
H32C C32A H32D 109.6 . . ?
C33 C32A H32C 111.9 . . ?
C33 C32A H32D 111.9 . . ?
C34A C33 C32A 101.7(9) . . ?
C41 C33 C32A 81.9(8) . . ?
C41 C33 C34A 96.7(8) . . ?
C42 C33 C32A 129.0(10) . . ?
C42 C33 C34A 124.1(10) . . ?
C42 C33 C41 110.5(8) . . ?
C34 C33A C32 97.8(8) . . ?
C41A C33A C32 138.0(10) . . ?
C41A C33A C34 118.1(9) . . ?
C42A C33A C32 87.1(8) . . ?
C42A C33A C34 97.4(10) . . ?
C42A C33A C41A 107.6(8) . . ?
C29A C34 C33A 117.5(13) . . ?
C35A C34 C29A 120.5(12) . . ?
C35A C34 C33A 115.8(12) . . ?
C29 C34A C33 115.5(13) . . ?
C29 C34A C35 116.9(12) . . ?
C35 C34A C33 119.2(15) . . ?
P1A C35 H35 115.8 . . ?
C34A C35 P1A 113.1(9) . . ?
C34A C35 H35 115.8 . . ?
C36 C35 P1A 69.2(7) . . ?
C36 C35 C34A 118.7(11) . . ?
C36 C35 H35 115.8 . . ?
C34 C35A H35A 118.8 . . ?
C34 C35A C36A 122.3(11) . . ?
C36A C35A H35A 118.8 . . ?
C3 C36 P1A 96.4(6) . . ?
C27 C36 P1A 101.7(10) . . ?
C27 C36 C3 111.2(7) . . ?
C35 C36 P1A 75.9(7) . . ?
C35 C36 C3 127.5(8) . . ?
C35 C36 C27 121.2(8) . . ?
C27A C36A C3 111.8(8) . . ?
C35A C36A C3 129.9(10) . . ?
C35A C36A C27A 117.9(9) . . ?
C20 C37 H37A 109.5 . . ?
C20 C37 H37B 109.5 . . ?
C20 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C20 C38 H38A 109.5 . . ?
C20 C38 H38B 109.5 . . ?
C20 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C23 C39 H39A 109.5 . . ?
C23 C39 H39B 109.5 . . ?
C23 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C23 C40 H40A 109.5 . . ?
C23 C40 H40B 109.5 . . ?
C23 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C33 C41 H41A 109.5 . . ?
C33 C41 H41B 109.5 . . ?
C33 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C33A C41A H41D 109.5 . . ?
C33A C41A H41E 109.5 . . ?
C33A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C33 C42 H42A 109.5 . . ?
C33 C42 H42B 109.5 . . ?
C33 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C33A C42A H42D 109.5 . . ?
C33A C42A H42E 109.5 . . ?
C33A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C30 C43 H43A 109.5 . . ?
C30 C43 H43B 109.5 . . ?
C30 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C30A C43A H43D 109.5 . . ?
C30A C43A H43E 109.5 . . ?
C30A C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C30 C44 H44A 109.5 . . ?
C30 C44 H44B 109.5 . . ?
C30 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C30A C44A H44D 109.5 . . ?
C30A C44A H44E 109.5 . . ?
C30A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C46 C45 C11 130.1(2) . . ?
C46 C45 C54 119.5(2) . . ?
C54 C45 C11 110.3(2) . . ?
C45 C46 H46 119.4 . . ?
C45 C46 C47 121.3(2) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 C48 117.7(2) . . ?
C52 C47 C46 119.1(2) . . ?
C52 C47 C48 123.1(2) . . ?
C47 C48 C49 109.8(2) . . ?
C65 C48 C47 110.9(3) . . ?
C65 C48 C49 107.3(3) . . ?
C66 C48 C47 108.7(3) . . ?
C66 C48 C49 109.6(3) . . ?
C66 C48 C65 110.5(3) . . ?
C48 C49 H49A 108.3 . . ?
C48 C49 H49B 108.3 . . ?
C48 C49 H49C 106.1 . . ?
C48 C49 H49D 106.1 . . ?
H49A C49 H49B 107.4 . . ?
H49C C49 H49D 106.3 . . ?
C50 C49 C48 115.7(3) . . ?
C50 C49 H49A 108.3 . . ?
C50 C49 H49B 108.3 . . ?
C50A C49 C48 124.8(8) . . ?
C50A C49 H49C 106.1 . . ?
C50A C49 H49D 106.1 . . ?
C49 C50 H50A 108.7 . . ?
C49 C50 H50B 108.7 . . ?
C49 C50 C51 114.1(3) . . ?
H50A C50 H50B 107.6 . . ?
C51 C50 H50A 108.7 . . ?
C51 C50 H50B 108.7 . . ?
C49 C50A H50C 108.1 . . ?
C49 C50A H50D 108.1 . . ?
C49 C50A C51 116.7(12) . . ?
H50C C50A H50D 107.3 . . ?
C51 C50A H50C 108.1 . . ?
C51 C50A H50D 108.1 . . ?
C50 C51 C52 111.3(2) . . ?
C50 C51 C67 112.3(4) . . ?
C50 C51 C68 107.1(3) . . ?
C50A C51 C68A 102.3(12) . . ?
C52 C51 C50A 108.3(7) . . ?
C52 C51 C67 107.9(3) . . ?
C52 C51 C68 111.2(3) . . ?
C52 C51 C68A 102.9(8) . . ?
C67 C51 C68 107.1(3) . . ?
C67A C51 C50A 94(2) . . ?
C67A C51 C52 115.5(19) . . ?
C67A C51 C68A 130.6(18) . . ?
C47 C52 C51 122.9(2) . . ?
C47 C52 C53 119.0(2) . . ?
C53 C52 C51 118.1(2) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 C52 121.2(2) . . ?
C54 C53 H53 119.4 . . ?
C45 C54 C55 108.3(5) . . ?
C45 C54 C55A 109.1(5) . . ?
C53 C54 C45 119.8(2) . . ?
C53 C54 C55 131.9(5) . . ?
C53 C54 C55A 130.0(6) . . ?
C56 C55 C54 132.0(10) . . ?
C56 C55 C64 117.9(9) . . ?
C64 C55 C54 109.2(7) . . ?
C56A C55A C54 132.1(10) . . ?
C56A C55A C64A 122.1(10) . . ?
C64A C55A C54 105.8(8) . . ?
C55 C56 H56 118.8 . . ?
C55 C56 C57 122.3(11) . . ?
C57 C56 H56 118.8 . . ?
C55A C56A H56A 119.6 . . ?
C55A C56A C57A 120.9(11) . . ?
C57A C56A H56A 119.6 . . ?
C56 C57 C58 117.2(8) . . ?
C62 C57 C56 121.2(8) . . ?
C62 C57 C58 121.7(8) . . ?
C56A C57A C58A 119.8(9) . . ?
C62A C57A C56A 116.3(10) . . ?
C62A C57A C58A 123.9(9) . . ?
C57 C58 C71 110.5(10) . . ?
C59 C58 C57 109.3(9) . . ?
C59 C58 C71 110.3(9) . . ?
C59 C58 C72 109.2(9) . . ?
C72 C58 C57 107.6(10) . . ?
C72 C58 C71 109.9(9) . . ?
C57A C58A C71A 110.6(10) . . ?
C57A C58A C72A 111.9(11) . . ?
C59A C58A C57A 108.3(9) . . ?
C59A C58A C71A 108.0(8) . . ?
C59A C58A C72A 112.7(8) . . ?
C72A C58A C71A 105.2(8) . . ?
C58 C59 H59A 107.0 . . ?
C58 C59 H59B 107.0 . . ?
H59A C59 H59B 106.7 . . ?
C60A C59 C58 121.4(10) . . ?
C60A C59 H59A 107.0 . . ?
C60A C59 H59B 107.0 . . ?
C58A C59A H59C 110.4 . . ?
C58A C59A H59D 110.4 . . ?
C58A C59A C60 106.8(8) . . ?
H59C C59A H59D 108.6 . . ?
C60 C59A H59C 110.4 . . ?
C60 C59A H59D 110.4 . . ?
C59A C60 H60A 110.5 . . ?
C59A C60 H60B 110.5 . . ?
C59A C60 C61A 106.0(14) . . ?
H60A C60 H60B 108.7 . . ?
C61A C60 H60A 110.5 . . ?
C61A C60 H60B 110.5 . . ?
C59 C60A H60C 106.8 . . ?
C59 C60A H60D 106.8 . . ?
C59 C60A C61 121.9(13) . . ?
H60C C60A H60D 106.7 . . ?
C61 C60A H60C 106.8 . . ?
C61 C60A H60D 106.8 . . ?
C60A C61 C62 108.5(11) . . ?
C60A C61 C69A 108(2) . . ?
C62 C61 C69A 109.1(19) . . ?
C70A C61 C60A 113.3(19) . . ?
C70A C61 C62 111(2) . . ?
C70A C61 C69A 107.3(13) . . ?
C62A C61A C60 113.7(15) . . ?
C62A C61A C70 112(2) . . ?
C69 C61A C60 110(2) . . ?
C69 C61A C62A 105(3) . . ?
C69 C61A C70 111.4(17) . . ?
C70 C61A C60 104(2) . . ?
C57 C62 C61 125.4(9) . . ?
C57 C62 C63 115.8(8) . . ?
C63 C62 C61 118.7(9) . . ?
C57A C62A C61A 119.8(11) . . ?
C57A C62A C63A 122.6(9) . . ?
C63A C62A C61A 117.6(11) . . ?
C62 C63 H63 118.8 . . ?
C64 C63 C62 122.4(8) . . ?
C64 C63 H63 118.8 . . ?
P1B C63A H63A 115.4 . . ?
C62A C63A P1B 115.7(11) . . ?
C62A C63A H63A 115.4 . . ?
C64A C63A P1B 68.8(6) . . ?
C64A C63A C62A 118.0(10) . . ?
C64A C63A H63A 115.4 . . ?
C55 C64 C11 109.9(7) . . ?
C63 C64 C11 129.5(7) . . ?
C63 C64 C55 120.1(7) . . ?
C11 C64A P1B 99.2(6) . . ?
C55A C64A P1B 102.6(13) . . ?
C55A C64A C11 113.0(8) . . ?
C63A C64A P1B 77.3(6) . . ?
C63A C64A C11 127.2(9) . . ?
C63A C64A C55A 119.2(9) . . ?
C48 C65 H65A 109.5 . . ?
C48 C65 H65B 109.5 . . ?
C48 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C48 C66 H66A 109.5 . . ?
C48 C66 H66B 109.5 . . ?
C48 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C51 C67 H67A 109.5 . . ?
C51 C67 H67B 109.5 . . ?
C51 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C51 C67A H67D 109.5 . . ?
C51 C67A H67E 109.5 . . ?
C51 C67A H67F 109.5 . . ?
H67D C67A H67E 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
C51 C68 H68A 109.5 . . ?
C51 C68 H68B 109.5 . . ?
C51 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C51 C68A H68D 109.5 . . ?
C51 C68A H68E 109.5 . . ?
C51 C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C61A C69 H69A 109.5 . . ?
C61A C69 H69B 109.5 . . ?
C61A C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C61 C69A H69D 109.5 . . ?
C61 C69A H69E 109.5 . . ?
C61 C69A H69F 109.5 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
C61A C70 H70A 109.5 . . ?
C61A C70 H70B 109.5 . . ?
C61A C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C61 C70A H70D 109.5 . . ?
C61 C70A H70E 109.5 . . ?
C61 C70A H70F 109.5 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C58 C71 H71A 109.5 . . ?
C58 C71 H71B 109.5 . . ?
C58 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C58A C71A H71D 109.5 . . ?
C58A C71A H71E 109.5 . . ?
C58A C71A H71F 109.5 . . ?
H71D C71A H71E 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
C58 C72 H72A 109.5 . . ?
C58 C72 H72B 109.5 . . ?
C58 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C58A C72A H72D 109.5 . . ?
C58A C72A H72E 109.5 . . ?
C58A C72A H72F 109.5 . . ?
H72D C72A H72E 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
C74 C73 H73 120.4 . . ?
C75 C73 H73 120.4 3_566 . ?
C75 C73 C74 119.2(4) 3_566 . ?
C73 C74 H74 120.4 . . ?
C73 C74 C75 119.3(4) . . ?
C75 C74 H74 120.4 . . ?
C76 C74 C73 121.0(6) . . ?
C76 C74 C75 119.7(5) . . ?
C73 C75 C74 121.5(4) 3_566 . ?
C73 C75 H75 119.2 3_566 . ?
C74 C75 H75 119.2 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 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
P1A C1 C2 C3 13.1(3) . . . . ?
P1A C1 C2 C6 -161.4(2) . . . . ?
P1A C1 C12 C8 162.8(3) . . . . ?
P1A C1 C12 C11 -17.8(4) . . . . ?
P1A C35 C36 C3 87.2(12) . . . . ?
P1A C35 C36 C27 -95.2(14) . . . . ?
P1B C1 C2 C3 -18.8(4) . . . . ?
P1B C1 C2 C6 166.7(3) . . . . ?
P1B C1 C12 C8 -164.2(2) . . . . ?
P1B C1 C12 C11 15.2(3) . . . . ?
P1B C63A C64A C11 92.1(10) . . . . ?
P1B C63A C64A C55A -97.6(16) . . . . ?
C1 C2 C3 C4 -159.2(2) . . . . ?
C1 C2 C3 C17 77.2(3) . . . . ?
C1 C2 C3 C36 -35.9(6) . . . . ?
C1 C2 C3 C36A -42.3(8) . . . . ?
C1 C2 C6 C5 170.5(2) . . . . ?
C1 C2 C6 C7 -6.2(4) . . . . ?
C2 C1 C12 C8 3.0(3) . . . . ?
C2 C1 C12 C11 -177.7(2) . . . . ?
C2 C3 C4 C5 -20.9(2) . . . . ?
C2 C3 C17 C18 48.0(4) . . . . ?
C2 C3 C17 C26 -133.2(2) . . . . ?
C2 C3 C36 P1A 31.6(5) . . . . ?
C2 C3 C36 C27 136.8(11) . . . . ?
C2 C3 C36 C35 -45.4(15) . . . . ?
C2 C3 C36A C27A 138.7(12) . . . . ?
C2 C3 C36A C35A -49.6(19) . . . . ?
C2 C6 C7 C8 2.7(3) . . . . ?
C3 C2 C6 C5 -4.7(3) . . . . ?
C3 C2 C6 C7 178.7(2) . . . . ?
C3 C4 C5 C6 18.5(2) . . . . ?
C3 C4 C5 C13 136.4(2) . . . . ?
C3 C4 C5 C14 -102.4(2) . . . . ?
C3 C17 C18 C19 177.3(2) . . . . ?
C3 C17 C26 C25 -177.4(2) . . . . ?
C3 C17 C26 C27 11.6(8) . . . . ?
C3 C17 C26 C27A -2.0(9) . . . . ?
C4 C3 C17 C18 -69.1(3) . . . . ?
C4 C3 C17 C26 109.7(2) . . . . ?
C4 C3 C36 P1A 145.6(3) . . . . ?
C4 C3 C36 C27 -109.3(11) . . . . ?
C4 C3 C36 C35 68.5(14) . . . . ?
C4 C3 C36A C27A -107.9(13) . . . . ?
C4 C3 C36A C35A 63.8(18) . . . . ?
C4 C5 C6 C2 -8.8(2) . . . . ?
C4 C5 C6 C7 167.5(2) . . . . ?
C5 C6 C7 C8 -173.3(2) . . . . ?
C6 C2 C3 C4 15.8(3) . . . . ?
C6 C2 C3 C17 -107.8(2) . . . . ?
C6 C2 C3 C36 139.1(6) . . . . ?
C6 C2 C3 C36A 132.7(7) . . . . ?
C6 C7 C8 C9 -176.9(2) . . . . ?
C6 C7 C8 C12 3.4(3) . . . . ?
C7 C8 C9 C10 172.0(2) . . . . ?
C7 C8 C9 C15 53.9(3) . . . . ?
C7 C8 C9 C16 -66.9(3) . . . . ?
C7 C8 C12 C1 -6.3(4) . . . . ?
C7 C8 C12 C11 174.2(2) . . . . ?
C8 C9 C10 C11 18.5(2) . . . . ?
C9 C8 C12 C1 173.8(2) . . . . ?
C9 C8 C12 C11 -5.6(3) . . . . ?
C9 C10 C11 C12 -21.4(2) . . . . ?
C9 C10 C11 C45 101.1(2) . . . . ?
C9 C10 C11 C64 -146.5(4) . . . . ?
C9 C10 C11 C64A -140.9(6) . . . . ?
C10 C11 C12 C1 -162.8(2) . . . . ?
C10 C11 C12 C8 16.7(3) . . . . ?
C10 C11 C45 C46 -68.9(3) . . . . ?
C10 C11 C45 C54 113.5(2) . . . . ?
C10 C11 C64 C55 -115.7(12) . . . . ?
C10 C11 C64 C63 71.9(10) . . . . ?
C10 C11 C64A P1B 144.5(3) . . . . ?
C10 C11 C64A C55A -107.5(14) . . . . ?
C10 C11 C64A C63A 63.4(12) . . . . ?
C11 C45 C46 C47 -179.8(2) . . . . ?
C11 C45 C54 C53 -180.0(2) . . . . ?
C11 C45 C54 C55 -1.5(10) . . . . ?
C11 C45 C54 C55A 10.9(12) . . . . ?
C12 C1 C2 C3 177.8(2) . . . . ?
C12 C1 C2 C6 3.3(4) . . . . ?
C12 C8 C9 C10 -8.2(2) . . . . ?
C12 C8 C9 C15 -126.3(2) . . . . ?
C12 C8 C9 C16 112.9(2) . . . . ?
C12 C11 C45 C46 46.7(3) . . . . ?
C12 C11 C45 C54 -130.9(2) . . . . ?
C12 C11 C64 C55 130.5(11) . . . . ?
C12 C11 C64 C63 -41.9(11) . . . . ?
C12 C11 C64A P1B 28.3(6) . . . . ?
C12 C11 C64A C55A 136.3(13) . . . . ?
C12 C11 C64A C63A -52.8(12) . . . . ?
C13 C5 C6 C2 -126.3(2) . . . . ?
C13 C5 C6 C7 49.9(3) . . . . ?
C14 C5 C6 C2 112.0(2) . . . . ?
C14 C5 C6 C7 -71.7(3) . . . . ?
C15 C9 C10 C11 137.1(2) . . . . ?
C16 C9 C10 C11 -101.6(2) . . . . ?
C17 C3 C4 C5 105.0(2) . . . . ?
C17 C3 C36 P1A -91.8(3) . . . . ?
C17 C3 C36 C27 13.3(13) . . . . ?
C17 C3 C36 C35 -168.9(12) . . . . ?
C17 C3 C36A C27A 11.0(15) . . . . ?
C17 C3 C36A C35A -177.4(15) . . . . ?
C17 C18 C19 C20 -177.5(2) . . . . ?
C17 C18 C19 C24 0.3(4) . . . . ?
C17 C26 C27 C28 -166.2(19) . . . . ?
C17 C26 C27 C36 -2.7(13) . . . . ?
C17 C26 C27A C28A 164(2) . . . . ?
C17 C26 C27A C36A 8.9(15) . . . . ?
C18 C17 C26 C25 1.5(4) . . . . ?
C18 C17 C26 C27 -169.5(7) . . . . ?
C18 C17 C26 C27A 177.0(8) . . . . ?
C18 C19 C20 C21 -168.1(3) . . . . ?
C18 C19 C20 C37 -46.8(4) . . . . ?
C18 C19 C20 C38 72.0(3) . . . . ?
C18 C19 C24 C23 176.7(2) . . . . ?
C18 C19 C24 C25 0.7(4) . . . . ?
C19 C20 C21 C22 -41.3(4) . . . . ?
C19 C24 C25 C26 -0.6(4) . . . . ?
C20 C19 C24 C23 -5.7(4) . . . . ?
C20 C19 C24 C25 178.4(3) . . . . ?
C20 C21 C22 C23 60.9(4) . . . . ?
C21 C22 C23 C24 -48.2(4) . . . . ?
C21 C22 C23 C39 71.3(4) . . . . ?
C21 C22 C23 C40 -169.1(3) . . . . ?
C22 C23 C24 C19 21.9(4) . . . . ?
C22 C23 C24 C25 -162.0(3) . . . . ?
C23 C24 C25 C26 -176.7(2) . . . . ?
C24 C19 C20 C21 14.2(4) . . . . ?
C24 C19 C20 C37 135.5(3) . . . . ?
C24 C19 C20 C38 -105.7(3) . . . . ?
C24 C25 C26 C17 -0.5(4) . . . . ?
C24 C25 C26 C27 168.1(9) . . . . ?
C24 C25 C26 C27A -174.9(10) . . . . ?
C25 C26 C27 C28 24(3) . . . . ?
C25 C26 C27 C36 -172.3(8) . . . . ?
C25 C26 C27A C28A -21(3) . . . . ?
C25 C26 C27A C36A -176.3(9) . . . . ?
C26 C17 C18 C19 -1.4(4) . . . . ?
C26 C27 C28 C29 172.4(19) . . . . ?
C26 C27 C36 P1A 94.3(10) . . . . ?
C26 C27 C36 C3 -7.3(16) . . . . ?
C26 C27 C36 C35 174.7(11) . . . . ?
C26 C27A C28A C29A -163(2) . . . . ?
C26 C27A C36A C3 -12.5(18) . . . . ?
C26 C27A C36A C35A 174.7(13) . . . . ?
C27 C28 C29 C30 174.1(19) . . . . ?
C27 C28 C29 C34A 7(4) . . . . ?
C27A C28A C29A C30A -168(2) . . . . ?
C27A C28A C29A C34 -1(4) . . . . ?
C28 C27 C36 P1A -99.9(18) . . . . ?
C28 C27 C36 C3 158.4(16) . . . . ?
C28 C27 C36 C35 -20(3) . . . . ?
C28 C29 C30 C31 166(2) . . . . ?
C28 C29 C30 C43 -71(2) . . . . ?
C28 C29 C30 C44 48(2) . . . . ?
C28 C29 C34A C33 -163(2) . . . . ?
C28 C29 C34A C35 -15(3) . . . . ?
C28A C27A C36A C3 -171.6(19) . . . . ?
C28A C27A C36A C35A 16(3) . . . . ?
C28A C29A C30A C31A -176(2) . . . . ?
C28A C29A C30A C43A -56(3) . . . . ?
C28A C29A C30A C44A 64(3) . . . . ?
C28A C29A C34 C33A 159(2) . . . . ?
C28A C29A C34 C35A 8(3) . . . . ?
C29 C30 C31 C32A 52.7(13) . . . . ?
C29 C34A C35 P1A 84.7(18) . . . . ?
C29 C34A C35 C36 7(2) . . . . ?
C29A C30A C31A C32 -36.6(18) . . . . ?
C29A C34 C35A C36A -2(2) . . . . ?
C30 C29 C34A C33 30(3) . . . . ?
C30 C29 C34A C35 178.4(16) . . . . ?
C30 C31 C32A C33 -78.9(9) . . . . ?
C30A C29A C34 C33A -35(3) . . . . ?
C30A C29A C34 C35A 173.5(17) . . . . ?
C30A C31A C32 C33A 65.0(14) . . . . ?
C31 C32A C33 C34A 73.9(9) . . . . ?
C31 C32A C33 C41 169.0(7) . . . . ?
C31 C32A C33 C42 -81.1(11) . . . . ?
C31A C32 C33A C34 -67.9(12) . . . . ?
C31A C32 C33A C41A 81.7(15) . . . . ?
C31A C32 C33A C42A -165.0(9) . . . . ?
C32 C33A C34 C29A 55.9(18) . . . . ?
C32 C33A C34 C35A -151.6(11) . . . . ?
C32A C33 C34A C29 -52.5(17) . . . . ?
C32A C33 C34A C35 160.2(10) . . . . ?
C33 C34A C35 P1A -128.4(10) . . . . ?
C33 C34A C35 C36 153.5(11) . . . . ?
C33A C34 C35A C36A -153.8(13) . . . . ?
C34 C29A C30A C31A 19(3) . . . . ?
C34 C29A C30A C43A 139(2) . . . . ?
C34 C29A C30A C44A -101(2) . . . . ?
C34 C35A C36A C3 179.0(13) . . . . ?
C34 C35A C36A C27A -10(2) . . . . ?
C34A C29 C30 C31 -27(2) . . . . ?
C34A C29 C30 C43 96(2) . . . . ?
C34A C29 C30 C44 -145(2) . . . . ?
C34A C35 C36 P1A 105.7(11) . . . . ?
C34A C35 C36 C3 -167.1(13) . . . . ?
C34A C35 C36 C27 11(2) . . . . ?
C35 P1A C1 C2 41.6(3) . . . . ?
C35 P1A C1 C12 -119.6(3) . . . . ?
C36 P1A C1 C2 7.4(3) . . . . ?
C36 P1A C1 C12 -153.8(4) . . . . ?
C36 C3 C4 C5 -139.5(5) . . . . ?
C36 C3 C17 C18 166.3(6) . . . . ?
C36 C3 C17 C26 -14.9(6) . . . . ?
C36 C27 C28 C29 10(3) . . . . ?
C36A C3 C4 C5 -144.6(5) . . . . ?
C36A C3 C17 C18 176.1(8) . . . . ?
C36A C3 C17 C26 -5.1(8) . . . . ?
C36A C27A C28A C29A -10(4) . . . . ?
C37 C20 C21 C22 -164.4(3) . . . . ?
C38 C20 C21 C22 79.0(4) . . . . ?
C39 C23 C24 C19 -98.8(3) . . . . ?
C39 C23 C24 C25 77.2(4) . . . . ?
C40 C23 C24 C19 139.4(3) . . . . ?
C40 C23 C24 C25 -44.6(4) . . . . ?
C41 C33 C34A C29 -135.5(16) . . . . ?
C41 C33 C34A C35 77.2(12) . . . . ?
C41A C33A C34 C29A -101.5(18) . . . . ?
C41A C33A C34 C35A 51.0(15) . . . . ?
C42 C33 C34A C29 104.1(19) . . . . ?
C42 C33 C34A C35 -43.2(16) . . . . ?
C42A C33A C34 C29A 144.0(17) . . . . ?
C42A C33A C34 C35A -63.5(13) . . . . ?
C43 C30 C31 C32A -70.7(11) . . . . ?
C43A C30A C31A C32 -157.2(13) . . . . ?
C44 C30 C31 C32A 171.8(11) . . . . ?
C44A C30A C31A C32 84.9(15) . . . . ?
C45 C11 C12 C1 74.1(3) . . . . ?
C45 C11 C12 C8 -106.5(2) . . . . ?
C45 C11 C64 C55 4.9(12) . . . . ?
C45 C11 C64 C63 -167.5(9) . . . . ?
C45 C11 C64A P1B -89.9(4) . . . . ?
C45 C11 C64A C55A 18.1(14) . . . . ?
C45 C11 C64A C63A -171.0(10) . . . . ?
C45 C46 C47 C48 -177.6(3) . . . . ?
C45 C46 C47 C52 1.0(4) . . . . ?
C45 C54 C55 C56 173(3) . . . . ?
C45 C54 C55 C64 4.8(17) . . . . ?
C45 C54 C55A C56A -176(3) . . . . ?
C45 C54 C55A C64A 1.0(19) . . . . ?
C46 C45 C54 C53 2.1(4) . . . . ?
C46 C45 C54 C55 -179.4(10) . . . . ?
C46 C45 C54 C55A -167.0(12) . . . . ?
C46 C47 C48 C49 -167.2(3) . . . . ?
C46 C47 C48 C65 -48.9(4) . . . . ?
C46 C47 C48 C66 72.8(4) . . . . ?
C46 C47 C52 C51 178.3(2) . . . . ?
C46 C47 C52 C53 0.7(4) . . . . ?
C47 C48 C49 C50 -40.9(5) . . . . ?
C47 C48 C49 C50A 6.5(13) . . . . ?
C47 C52 C53 C54 -0.9(4) . . . . ?
C48 C47 C52 C51 -3.1(4) . . . . ?
C48 C47 C52 C53 179.2(3) . . . . ?
C48 C49 C50 C51 58.0(5) . . . . ?
C48 C49 C50A C51 -36(2) . . . . ?
C49 C50 C51 C52 -42.4(4) . . . . ?
C49 C50 C51 C67 78.6(4) . . . . ?
C49 C50 C51 C68 -164.1(3) . . . . ?
C49 C50A C51 C52 42.9(18) . . . . ?
C49 C50A C51 C67A 162(2) . . . . ?
C49 C50A C51 C68A -65.3(19) . . . . ?
C50 C51 C52 C47 16.3(4) . . . . ?
C50 C51 C52 C53 -166.0(3) . . . . ?
C50A C51 C52 C47 -24.5(9) . . . . ?
C50A C51 C52 C53 153.3(9) . . . . ?
C51 C52 C53 C54 -178.7(2) . . . . ?
C52 C47 C48 C49 14.2(4) . . . . ?
C52 C47 C48 C65 132.6(3) . . . . ?
C52 C47 C48 C66 -105.7(4) . . . . ?
C52 C53 C54 C45 -0.5(4) . . . . ?
C52 C53 C54 C55 -178.5(13) . . . . ?
C52 C53 C54 C55A 166.1(14) . . . . ?
C53 C54 C55 C56 -9(4) . . . . ?
C53 C54 C55 C64 -177.0(7) . . . . ?
C53 C54 C55A C56A 16(4) . . . . ?
C53 C54 C55A C64A -166.7(8) . . . . ?
C54 C45 C46 C47 -2.4(4) . . . . ?
C54 C55 C56 C57 -162(2) . . . . ?
C54 C55 C64 C11 -6.1(18) . . . . ?
C54 C55 C64 C63 167.1(10) . . . . ?
C54 C55A C56A C57A 176(3) . . . . ?
C54 C55A C64A P1B 93.0(15) . . . . ?
C54 C55A C64A C11 -13(2) . . . . ?
C54 C55A C64A C63A 175.4(12) . . . . ?
C55 C56 C57 C58 178(3) . . . . ?
C55 C56 C57 C62 -3(5) . . . . ?
C55A C56A C57A C58A -178(3) . . . . ?
C55A C56A C57A C62A 3(5) . . . . ?
C56 C55 C64 C11 -176(2) . . . . ?
C56 C55 C64 C63 -3(3) . . . . ?
C56 C57 C58 C59 173(2) . . . . ?
C56 C57 C58 C71 -65(2) . . . . ?
C56 C57 C58 C72 55(2) . . . . ?
C56 C57 C62 C61 175(3) . . . . ?
C56 C57 C62 C63 -2(3) . . . . ?
C56A C55A C64A P1B -89(3) . . . . ?
C56A C55A C64A C11 165(3) . . . . ?
C56A C55A C64A C63A -7(3) . . . . ?
C56A C57A C58A C59A -153(2) . . . . ?
C56A C57A C58A C71A -34(3) . . . . ?
C56A C57A C58A C72A 82(3) . . . . ?
C56A C57A C62A C61A 178(3) . . . . ?
C56A C57A C62A C63A 1(4) . . . . ?
C57 C58 C59 C60A 30.4(18) . . . . ?
C57 C62 C63 C64 4.5(19) . . . . ?
C57A C58A C59A C60 -60.9(13) . . . . ?
C57A C62A C63A P1B 70(2) . . . . ?
C57A C62A C63A C64A -8(3) . . . . ?
C58 C57 C62 C61 -6(3) . . . . ?
C58 C57 C62 C63 177.2(13) . . . . ?
C58 C59 C60A C61 -45(2) . . . . ?
C58A C57A C62A C61A -1(4) . . . . ?
C58A C57A C62A C63A -177.7(17) . . . . ?
C58A C59A C60 C61A 71.9(18) . . . . ?
C59 C60A C61 C62 28(3) . . . . ?
C59 C60A C61 C69A 146.4(13) . . . . ?
C59 C60A C61 C70A -95.3(18) . . . . ?
C59A C60 C61A C62A -46(3) . . . . ?
C59A C60 C61A C69 72.6(15) . . . . ?
C59A C60 C61A C70 -167.7(16) . . . . ?
C60 C61A C62A C57A 12(4) . . . . ?
C60 C61A C62A C63A -171(2) . . . . ?
C60A C61 C62 C57 -4(4) . . . . ?
C60A C61 C62 C63 173.5(17) . . . . ?
C61 C62 C63 C64 -172.9(19) . . . . ?
C61A C62A C63A P1B -107(3) . . . . ?
C61A C62A C63A C64A 175(2) . . . . ?
C62 C57 C58 C59 -6(2) . . . . ?
C62 C57 C58 C71 115.5(17) . . . . ?
C62 C57 C58 C72 -124.5(17) . . . . ?
C62 C63 C64 C11 169.7(10) . . . . ?
C62 C63 C64 C55 -2.0(17) . . . . ?
C62A C57A C58A C59A 26(2) . . . . ?
C62A C57A C58A C71A 144(2) . . . . ?
C62A C57A C58A C72A -99(2) . . . . ?
C62A C63A C64A P1B 108.7(13) . . . . ?
C62A C63A C64A C11 -159.3(13) . . . . ?
C62A C63A C64A C55A 11(2) . . . . ?
C63A P1B C1 C2 -127.3(4) . . . . ?
C63A P1B C1 C12 37.0(3) . . . . ?
C64 C11 C12 C1 -45.8(6) . . . . ?
C64 C11 C12 C8 133.7(5) . . . . ?
C64 C11 C45 C46 175.7(5) . . . . ?
C64 C11 C45 C54 -2.0(5) . . . . ?
C64 C55 C56 C57 5(4) . . . . ?
C64A P1B C1 C2 -160.0(4) . . . . ?
C64A P1B C1 C12 4.4(4) . . . . ?
C64A C11 C12 C1 -34.0(6) . . . . ?
C64A C11 C12 C8 145.4(5) . . . . ?
C64A C11 C45 C46 160.7(5) . . . . ?
C64A C11 C45 C54 -17.0(5) . . . . ?
C64A C55A C56A C57A -1(5) . . . . ?
C65 C48 C49 C50 -161.5(4) . . . . ?
C65 C48 C49 C50A -114.1(13) . . . . ?
C66 C48 C49 C50 78.5(4) . . . . ?
C66 C48 C49 C50A 125.8(13) . . . . ?
C67 C51 C52 C47 -107.3(4) . . . . ?
C67 C51 C52 C53 70.5(4) . . . . ?
C67A C51 C52 C47 -128.4(19) . . . . ?
C67A C51 C52 C53 49(2) . . . . ?
C68 C51 C52 C47 135.6(3) . . . . ?
C68 C51 C52 C53 -46.6(3) . . . . ?
C68A C51 C52 C47 83.3(10) . . . . ?
C68A C51 C52 C53 -99.0(10) . . . . ?
C69 C61A C62A C57A -110(2) . . . . ?
C69 C61A C62A C63A 68(3) . . . . ?
C69A C61 C62 C57 -120.7(18) . . . . ?
C69A C61 C62 C63 57(2) . . . . ?
C70 C61A C62A C57A 129(2) . . . . ?
C70 C61A C62A C63A -54(4) . . . . ?
C70A C61 C62 C57 121.3(19) . . . . ?
C70A C61 C62 C63 -61(3) . . . . ?
C71 C58 C59 C60A -91.2(14) . . . . ?
C71A C58A C59A C60 179.3(9) . . . . ?
C72 C58 C59 C60A 147.9(12) . . . . ?
C72A C58A C59A C60 63.4(11) . . . . ?
C73 C74 C75 C73 -1.3(6) . . . 3_566 ?
C75 C73 C74 C75 1.3(6) 3_566 . . . ?
C75 C73 C74 C76 -176.8(5) 3_566 . . . ?
C76 C74 C75 C73 176.8(5) . . . 3_566 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.695 0.000 0.500 438.9 98.6 ?
2 -0.026 0.127 0.913 18.9 0.0 ?
3 -0.311 0.500 0.000 438.9 98.3 ?
4 0.026 0.873 0.087 18.9 0.0 ?
5 0.150 0.343 0.658 7.2 0.0 ?
6 0.350 0.843 0.842 7.2 0.0 ?
7 0.474 0.373 0.413 18.9 0.0 ?
8 0.526 0.627 0.587 18.9 0.0 ?
9 0.650 0.157 0.158 7.2 0.0 ?
10 0.850 0.657 0.342 7.2 0.0 ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.420
_oxdiff_exptl_absorpt_empirical_full_min 0.749
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_5
_database_code_depnum_ccdc_archive 'CCDC 2537507'
loop_
_audit_author_name
_audit_author_address
'John S. Wenger'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2026-04-20 deposited with the CCDC.	2026-04-29 downloaded from the CCDC.
;
_audit_creation_date             2026-04-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H36 K N2 O6, C72 H90 O2 P'
_chemical_formula_sum            'C90 H126 K N2 O8 P'
_chemical_formula_weight         1433.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C90 H113 O8 P1 K'
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'
K K 0.3868 1.0657 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.5212(4)
_cell_length_b                   22.4238(3)
_cell_length_c                   30.0171(4)
_cell_angle_alpha                90
_cell_angle_beta                 117.540(2)
_cell_angle_gamma                90
_cell_volume                     16425.4(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    26185
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      76.0530
_cell_measurement_theta_min      3.1770
_cell_oxdiff_angle_alpha         89.970(2)
_cell_oxdiff_angle_beta          117.511(2)
_cell_oxdiff_angle_gamma         89.992(2)
_cell_oxdiff_length_a            27.5200(6)
_cell_oxdiff_length_b            22.4229(6)
_cell_oxdiff_length_c            30.0118(7)
_cell_oxdiff_measurement_reflns_used 22648
_cell_oxdiff_volume              16425.4(7)
_shelx_estimated_absorpt_T_max   0.881
_shelx_estimated_absorpt_T_min   0.798
_exptl_absorpt_coefficient_mu    1.180
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6224
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 2 -3 0.0653
-2 0 1 0.0554
-1 0 0 0.0809
1 0 0 0.0561
2 1 -4 0.0513
-1 0 1 0.0535
1 0 -1 0.0519
2 1 0 0.0700
2 -1 -4 0.0668
0 -1 -2 0.0824
2 -1 -3 0.0666
1 -2 -3 0.0871
0 -1 -1 0.0958
-1 1 2 0.0853
0 -1 1 0.0977
-2 -1 2 0.0763
2 -1 0 0.0684
-1 2 0 0.0597
0 -1 0 0.0899
1 -1 -1 0.0774
-1 1 1 0.0445
2 2 -1 0.0735
0 1 0 0.0590
-1 0 -1 0.0886
-2 -2 3 0.0842

_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9980 2.0002 -2.9986 -0.0435 -0.1761 -0.1000
-2.0006 0.0000 1.0002 -0.0097 -0.0243 0.1089
-1.0004 0.0000 0.0000 0.0093 -0.0370 0.0503
1.0004 -0.0000 -0.0000 -0.0093 0.0370 -0.0503
1.9992 1.0001 -3.9997 0.0351 -0.1570 -0.1463
-1.0002 0.0000 1.0002 -0.0190 0.0128 0.0586
1.0002 -0.0000 -1.0002 0.0190 -0.0128 -0.0586
1.9998 1.0001 0.0009 -0.0783 0.0422 -0.1129
2.0011 -1.0001 -4.0016 0.1543 -0.0932 -0.1216
0.0007 -1.0001 -2.0012 0.1163 -0.0677 -0.0044
2.0013 -1.0001 -3.0015 0.1260 -0.0434 -0.1133
1.0018 -2.0002 -3.0024 0.1949 -0.0486 -0.0507
0.0008 -1.0001 -1.0011 0.0879 -0.0179 0.0040
-1.0010 1.0001 2.0013 -0.1070 0.0307 0.0546
0.0011 -1.0001 0.9992 0.0313 0.0817 0.0207
-1.9995 -1.0001 1.9994 0.0216 0.0574 0.1296
2.0017 -1.0001 -0.0010 0.0409 0.1059 -0.0882
-1.0023 2.0002 0.0019 -0.1099 -0.1008 0.0256
0.0010 -1.0001 -0.0009 0.0596 0.0319 0.0123
1.0012 -1.0001 -1.0011 0.0786 0.0191 -0.0463
-1.0012 1.0001 1.0011 -0.0786 -0.0191 0.0463
1.9987 2.0002 -0.9983 -0.1095 -0.0394 -0.1335
-0.0010 1.0001 0.0009 -0.0596 -0.0319 -0.0123
-1.0005 0.0000 -1.0001 0.0377 -0.0868 0.0419
-1.9984 -2.0002 2.9987 0.0529 0.1390 0.1502

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            61532
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.656
_diffrn_reflns_theta_min         3.321
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  34.00   1.00    8.50    --  -42.53  19.00 -60.00   37
  2  ω    -15.00  22.00   1.00    8.50    --  -42.53  38.00 150.00   37
  3  ω      3.00  34.00   1.00    8.50    --  -42.53  19.00-120.00   31
  4  ω     -1.00  31.00   1.00    8.50    --  -42.53  19.00 -90.00   32
  5  ω     48.00  83.00   1.00    8.50    --   42.53-117.00-103.00   35
  6  ω     15.00  77.00   1.00    8.50    --   42.53 -99.00  60.00   62
  7  ω     44.00 106.00   1.00   34.00    --  111.00-125.00-120.00   62
  8  ω     84.00 119.00   1.00   34.00    --  111.00  61.00 -60.00   35
  9  ω     63.00  89.00   1.00   34.00    --  111.00 -61.00 120.00   26
 10  ω     80.00 108.00   1.00   34.00    --  111.00-114.00 162.00   28
 11  ω    100.00 164.00   1.00   34.00    --  111.00 125.00-120.00   64
 12  ω    135.00 174.00   1.00   34.00    --  111.00  61.00 -60.00   39
 13  ω     42.00  82.00   1.00   34.00    --  111.00-125.00 -60.00   40
 14  ω     37.00  98.00   1.00   34.00    --  111.00 -95.00  90.00   61
 15  ω     99.00 127.00   1.00   34.00    --  111.00 -77.00-180.00   28
 16  ω     45.00  80.00   1.00   34.00    --  111.00-125.00  60.00   35
 17  ω     40.00  67.00   1.00   34.00    --  111.00 -45.00 -60.00   27
 18  ω     40.00  65.00   1.00   34.00    --  111.00 -45.00-150.00   25
 19  ω     40.00  68.00   1.00   34.00    --  111.00 -45.00 -30.00   28
 20  ω     50.00 108.00   1.00   34.00    --  111.00-117.00-103.00   58
 21  ω     87.00 178.00   1.00   34.00    --  111.00  45.00  60.00   91
 22  ω     -5.00  36.00   1.00    8.50    --  -42.53  19.00   0.00   41
 23  ω     -5.00  26.00   1.00    8.50    --  -42.53  19.00  60.00   31
 24  ω     -5.00  36.00   1.00    8.50    --  -42.53  19.00-150.00   41
 25  ω    -66.00 -41.00   1.00    8.50    --  -42.53  77.00 -90.00   25
 26  ω     -6.00  25.00   1.00    8.50    --  -42.53  77.00 -90.00   31
 27  ω     71.00 108.00   1.00    8.50    --   42.53 178.00  30.00   37
 28  ω     64.00 109.00   1.00    8.50    --   42.53-178.00-120.00   45
 29  ω     87.00 125.00   1.00   34.00    --  111.00  30.00   0.00   38
 30  ω     94.00 122.00   1.00   34.00    --  111.00  30.00 120.00   28
 31  ω     81.00 107.00   1.00   34.00    --  111.00-105.00 -72.74   26
 32  ω     48.00  74.00   1.00   34.00    --  111.00-125.00-180.00   26
 33  ω    126.00 147.00   1.00   34.00    --  111.00  30.00 120.00   21
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0093336000
_diffrn_orient_matrix_UB_12      -0.0595793000
_diffrn_orient_matrix_UB_13      -0.0283362000
_diffrn_orient_matrix_UB_21      0.0370327000
_diffrn_orient_matrix_UB_22      -0.0318685000
_diffrn_orient_matrix_UB_23      0.0497854000
_diffrn_orient_matrix_UB_31      -0.0502528000
_diffrn_orient_matrix_UB_32      -0.0123821000
_diffrn_orient_matrix_UB_33      0.0083550000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13679
_reflns_number_total             16937
_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 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.143a (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1426
_refine_ls_number_reflns         16937
_refine_ls_number_restraints     1711
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0664
_refine_ls_restrained_S_all      1.044
_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)+(0.1125P)²+22.0373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1915
_refine_ls_wR_factor_ref         0.2076
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All P(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1A-H1A
 1.22 with sigma of 0.02
 P1B-H1B
 1.22 with sigma of 0.02
 P1A-O2A \\sim P1B-O2B
 with sigma of 0.01
 C31-C32 \\sim C31-C32A
 with sigma of 0.02
 C32-C33 \\sim C32A-C33
 with sigma of 0.02
 C33-C41 \\sim C33-C41A
 with sigma of 0.02
 C33-C42 \\sim C33-C42A
 with sigma of 0.02
 C30-C31 \\sim C30-C31A
 with sigma of 0.02
 C30-C43 \\sim C30-C43A
 with sigma of 0.02
 C30-C44 \\sim C30-C44A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32
 with sigma of 0.02
 C31-C32A \\sim C31A-C32A
 with sigma of 0.02
 C20-C21 \\sim C20-C21A
 with sigma of 0.02
 C20-C37 \\sim C20-C37A
 with sigma of 0.02
 C20-C38 \\sim C20-C38A
 with sigma of 0.02
 C21-C22 \\sim C21A-C22
 with sigma of 0.02
 C21-C22 \\sim C21-C22A
 with sigma of 0.02
 C22-C23 \\sim C22A-C23
 with sigma of 0.02
 C22-C21A \\sim C22A-C21A
 with sigma of 0.02
 C23-C39 \\sim C23-C39A
 with sigma of 0.02
 C23-C40 \\sim C23-C40A
 with sigma of 0.02
 C48-C49 \\sim C48-C49A
 with sigma of 0.02
 C48-C65 \\sim C48-C65A
 with sigma of 0.02
 C48-C66 \\sim C48-C66A
 with sigma of 0.02
 C49-C50 \\sim C49A-C50
 with sigma of 0.02
 C49-C50 \\sim C49-C50A
 with sigma of 0.02
 C50-C51 \\sim C50A-C51
 with sigma of 0.02
 C50-C49A \\sim C50A-C49A
 with sigma of 0.02
 C51-C67 \\sim C51-C67A
 with sigma of 0.02
 C51-C68 \\sim C51-C68A
 with sigma of 0.02
 C59-C60 \\sim C59-C60A
 with sigma of 0.02
 C60-C61 \\sim C60A-C61
 with sigma of 0.02
 C61-C69 \\sim C61-C69A
 with sigma of 0.02
 C61-C70 \\sim C61-C70A
 with sigma of 0.02
 C58-C59 \\sim C58-C59A
 with sigma of 0.02
 C58-C71 \\sim C58-C71A
 with sigma of 0.02
 C58-C72 \\sim C58-C72A
 with sigma of 0.02
 C59-C60 \\sim C59A-C60
 with sigma of 0.02
 C59-C60A \\sim C59A-C60A
 with sigma of 0.02
 K1-O4 \\sim K1-O4A
 with sigma of 0.02
 K1-O5 \\sim K1-O5A
 with sigma of 0.02
 K1-O7 \\sim K1-O7A
 with sigma of 0.02
 K1-O8 \\sim K1-O8A
 with sigma of 0.02
 K1-N1 \\sim K1-N1A
 with sigma of 0.02
 K1-N2 \\sim K1-N2A
 with sigma of 0.02
 O3-C74 \\sim O3A-C74A
 with sigma of 0.02
 O3-C75 \\sim O3A-C75A
 with sigma of 0.02
 O4-C76 \\sim O4A-C76A
 with sigma of 0.02
 O4-C77 \\sim O4A-C77A
 with sigma of 0.02
 O5-C80 \\sim O5A-C80A
 with sigma of 0.02
 O5-C81 \\sim O5A-C81A
 with sigma of 0.02
 O6-C82 \\sim O6A-C82A
 with sigma of 0.02
 O6-C83 \\sim O6A-C83A
 with sigma of 0.02
 O7-C86 \\sim O7A-C86A
 with sigma of 0.02
 O7-C87 \\sim O7A-C87A
 with sigma of 0.02
 O8-C88 \\sim O8A-C88A
 with sigma of 0.02
 O8-C89 \\sim O8A-C89A
 with sigma of 0.02
 N1-C73 \\sim N1A-C73A
 with sigma of 0.02
 N1-C79 \\sim N1A-C79A
 with sigma of 0.02
 N1-C85 \\sim N1A-C85A
 with sigma of 0.02
 N2-C78 \\sim N2A-C78A
 with sigma of 0.02
 N2-C84 \\sim N2A-C84A
 with sigma of 0.02
 N2-C90 \\sim N2A-C90A
 with sigma of 0.02
 C73-C74 \\sim C73A-C74A
 with sigma of 0.02
 C75-C76 \\sim C75A-C76A
 with sigma of 0.02
 C77-C78 \\sim C77A-C78A
 with sigma of 0.02
 C79-C80 \\sim C79A-C80A
 with sigma of 0.02
 C81-C82 \\sim C81A-C82A
 with sigma of 0.02
 C83-C84 \\sim C83A-C84A
 with sigma of 0.02
 C85-C86 \\sim C85A-C86A
 with sigma of 0.02
 C87-C88 \\sim C87A-C88A
 with sigma of 0.02
 C89-C90 \\sim C89A-C90A
 with sigma of 0.02
 K1-O3 \\sim K1-O3A
 with sigma of 0.02
 K1-C73 \\sim K1-C73A
 with sigma of 0.02
 K1-C74 \\sim K1-C74A
 with sigma of 0.02
 K1-C75 \\sim K1-C75A
 with sigma of 0.02
 K1-C76 \\sim K1-C76A
 with sigma of 0.02
 K1-C77 \\sim K1-C77A
 with sigma of 0.02
 K1-C78 \\sim K1-C78A
 with sigma of 0.02
 K1-C79 \\sim K1-C79A
 with sigma of 0.02
 K1-C80 \\sim K1-C80A
 with sigma of 0.02
 K1-C81 \\sim K1-C81A
 with sigma of 0.02
 K1-C82 \\sim K1-C82A
 with sigma of 0.02
 K1-C83 \\sim K1-C83A
 with sigma of 0.02
 K1-C84 \\sim K1-C84A
 with sigma of 0.02
 K1-C85 \\sim K1-C85A
 with sigma of 0.02
 K1-C86 \\sim K1-C86A
 with sigma of 0.02
 K1-C87 \\sim K1-C87A
 with sigma of 0.02
 K1-C88 \\sim K1-C88A
 with sigma of 0.02
 K1-C89 \\sim K1-C89A
 with sigma of 0.02
 K1-C90 \\sim K1-C90A
 with sigma of 0.02
 O3-C73 \\sim O3A-C73A
 with sigma of 0.02
 O3-C76 \\sim O3A-C76A
 with sigma of 0.02
 O4-C75 \\sim O4A-C75A
 with sigma of 0.02
 O4-C78 \\sim O4A-C78A
 with sigma of 0.02
 O5-C79 \\sim O5A-C79A
 with sigma of 0.02
 O5-C82 \\sim O5A-C82A
 with sigma of 0.02
 O6-C81 \\sim O6A-C81A
 with sigma of 0.02
 O6-C84 \\sim O6A-C84A
 with sigma of 0.02
 O7-C85 \\sim O7A-C85A
 with sigma of 0.02
 O7-C88 \\sim O7A-C88A
 with sigma of 0.02
 O8-C87 \\sim O8A-C87A
 with sigma of 0.02
 O8-C90 \\sim O8A-C90A
 with sigma of 0.02
 N1-C74 \\sim N1A-C74A
 with sigma of 0.02
 N1-C80 \\sim N1A-C80A
 with sigma of 0.02
 N1-C86 \\sim N1A-C86A
 with sigma of 0.02
 N2-C77 \\sim N2A-C77A
 with sigma of 0.02
 N2-C83 \\sim N2A-C83A
 with sigma of 0.02
 N2-C89 \\sim N2A-C89A
 with sigma of 0.02
 C73-C79 \\sim C73A-C79A
 with sigma of 0.02
 C73-C85 \\sim C73A-C85A
 with sigma of 0.02
 C74-C75 \\sim C74A-C75A
 with sigma of 0.02
 C76-C77 \\sim C76A-C77A
 with sigma of 0.02
 C78-C84 \\sim C78A-C84A
 with sigma of 0.02
 C78-C90 \\sim C78A-C90A
 with sigma of 0.02
 C79-C85 \\sim C79A-C85A
 with sigma of 0.02
 C80-C81 \\sim C80A-C81A
 with sigma of 0.02
 C82-C83 \\sim C82A-C83A
 with sigma of 0.02
 C84-C90 \\sim C84A-C90A
 with sigma of 0.02
 C86-C87 \\sim C86A-C87A
 with sigma of 0.02
 C88-C89 \\sim C88A-C89A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O7A \\sim K1 \\sim O8A \\sim O8 \\sim O5A \\sim O4 \\sim O4A \\sim O6 \\sim O5
\\sim O7 \\sim O6A \\sim O3A \\sim O3 \\sim C88A \\sim C89A \\sim C88 \\sim C89
\\sim C80A \\sim C81A \\sim C76 \\sim C77 \\sim C76A \\sim C77A \\sim C83 \\sim
C82 \\sim C80 \\sim C81 \\sim C86 \\sim C87 \\sim C82A \\sim C83A \\sim C86A
\\sim C87A \\sim C74A \\sim C75A \\sim C74 \\sim C75 \\sim C90A \\sim C90 \\sim
C79A \\sim C78 \\sim C78A \\sim C84 \\sim C79 \\sim C85 \\sim C84A \\sim C85A
\\sim C73A \\sim C73 \\sim N2A \\sim N2 \\sim N1A \\sim N1: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C65 \\sim C65A \\sim C66A \\sim C66 \\sim C48 \\sim C49 \\sim C49A \\sim C50A
\\sim C50 \\sim C51 \\sim C68 \\sim C68A \\sim C67A \\sim C67: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
4. Rigid body (RIGU) restrains
 P1A, P1B, O2A, O2B, O1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C32, C41, C42
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C32A, C41A, C42A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C31, C43, C44
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C31A, C43A, C44A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C21, C37, C38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C21A, C37A, C38A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22, C39, C40
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22A, C39A, C40A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49, C65, C66
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49A, C65A, C66A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C50, C67, C68
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C50A, C67A, C68A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C60, C69, C70
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C60A, C69A, C70A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C59, C71, C72
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C59A, C71A, C72A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C72A, C72, C71, C71A, C58, C59A, C59, C60A, C60, C69, C69A, C70, C70A, C67A,
 C67, C68A, C68, C51, C50, C50A, C49A, C49, C48, C65, C65A, C66, C66A, C42,
 C42A, C33, C41, C41A, C32A, C32, C31A, C31, C30, C44A, C44, C43A, C43, C37,
 C37A, C38, C38A, C21A, C21, C22A, C22, C40, C40A, C39A, C39, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3, O4, O5, O6, O7, O8, N1, N2, C73, C74, C75, C76, C77, C78, C79, C80, C81,
 C82, C83, C84, C85, C86, C87, C88, C89, C90
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O3A, O4A, O5A, O6A, O7A, O8A, N1A, N2A, C73A, C74A, C75A, C76A, C77A, C78A,
 C79A, C80A, C81A, C82A, C83A, C84A, C85A, C86A, C87A, C88A, C89A, C90A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C65, C65A, C66A, C66, C48, C49, C49A, C50A, C50, C51, C68, C68A, C67A, C67
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(P1B)=Sof(H1B)=Sof(O2B)=1-FVAR(1)
 Sof(P1A)=Sof(H1A)=Sof(O2A)=FVAR(1)
 Sof(C32A)=Sof(H32C)=Sof(H32D)=Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=
 Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C31A)=Sof(H31C)=Sof(H31D)=
 Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C44A)=Sof(H44D)=Sof(H44E)=
 Sof(H44F)=Sof(C21A)=Sof(H21C)=Sof(H21D)=Sof(C38A)=Sof(H38D)=Sof(H38E)=
 Sof(H38F)=Sof(C37A)=Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(C22A)=Sof(H22C)=
 Sof(H22D)=Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C40A)=Sof(H40D)=
 Sof(H40E)=Sof(H40F)=Sof(C65A)=Sof(H65D)=Sof(H65E)=Sof(H65F)=Sof(C66A)=
 Sof(H66D)=Sof(H66E)=Sof(H66F)=Sof(C49A)=Sof(H49C)=Sof(H49D)=Sof(C50A)=
 Sof(H50C)=Sof(H50D)=Sof(C68A)=Sof(H68D)=Sof(H68E)=Sof(H68F)=Sof(C67A)=
 Sof(H67D)=Sof(H67E)=Sof(H67F)=Sof(C60A)=Sof(H60C)=Sof(H60D)=Sof(C69A)=
 Sof(H69D)=Sof(H69E)=Sof(H69F)=Sof(C70A)=Sof(H70D)=Sof(H70E)=Sof(H70F)=
 Sof(C59A)=Sof(H59C)=Sof(H59D)=Sof(C72A)=Sof(H72D)=Sof(H72E)=Sof(H72F)=
 Sof(C71A)=Sof(H71D)=Sof(H71E)=Sof(H71F)=1-FVAR(2)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C31)=Sof(H31A)=
 Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C50)=
 Sof(H50A)=Sof(H50B)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(C60)=Sof(H60A)=Sof(H60B)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=
 FVAR(2)
 Sof(C84A)=Sof(H84C)=Sof(H84D)=Sof(O8A)=Sof(O4A)=Sof(O6A)=Sof(O5A)=Sof(O7A)=
 Sof(O3A)=Sof(N2A)=Sof(N1A)=Sof(C74A)=Sof(H74C)=Sof(H74D)=Sof(C88A)=Sof(H88C)=
 Sof(H88D)=Sof(C89A)=Sof(H89C)=Sof(H89D)=Sof(C76A)=Sof(H76C)=Sof(H76D)=
 Sof(C77A)=Sof(H77C)=Sof(H77D)=Sof(C82A)=Sof(H82C)=Sof(H82D)=Sof(C83A)=
 Sof(H83C)=Sof(H83D)=Sof(C80A)=Sof(H80C)=Sof(H80D)=Sof(C81A)=Sof(H81C)=
 Sof(H81D)=Sof(C86A)=Sof(H86C)=Sof(H86D)=Sof(C87A)=Sof(H87C)=Sof(H87D)=
 Sof(C79A)=Sof(H79C)=Sof(H79D)=Sof(C75A)=Sof(H75C)=Sof(H75D)=Sof(C78A)=
 Sof(H78C)=Sof(H78D)=Sof(C90A)=Sof(H90C)=Sof(H90D)=Sof(C73A)=Sof(H73C)=
 Sof(H73D)=Sof(C85A)=Sof(H85C)=Sof(H85D)=1-FVAR(3)
 Sof(O3)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)=Sof(N1)=Sof(N2)=Sof(C73)=
 Sof(H73A)=Sof(H73B)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(C75)=Sof(H75B)=Sof(H75A)=
 Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(C78)=Sof(H78A)=
 Sof(H78B)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(C81)=
 Sof(H81A)=Sof(H81B)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(C83)=Sof(H83A)=Sof(H83B)=
 Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(C86)=Sof(H86A)=
 Sof(H86B)=Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(C89)=
 Sof(H89A)=Sof(H89B)=Sof(C90)=Sof(H90A)=Sof(H90B)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 P1A(H1A), P1B(H1B)
6.b Secondary CH2 refined with riding coordinates:
 C73(H73A,H73B), C74(H74A,H74B), C75(H75B,H75A), C76(H76A,H76B), C77(H77A,
 H77B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B),
 C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B),
  C87(H87A,H87B), C88(H88A,H88B), C89(H89A,H89B), C90(H90A,H90B), C4(H4A,H4B),
 C10(H10A,H10B), C21(H21A,H21B), C22(H22A,H22B), C31(H31A,H31B), C32(H32A,H32B),
  C49(H49A,H49B), C50(H50A,H50B), C59(H59A,H59B), C60(H60A,H60B), C32A(H32C,
 H32D), C31A(H31C,H31D), C21A(H21C,H21D), C22A(H22C,H22D), C49A(H49C,H49D),
 C50A(H50C,H50D), C60A(H60C,H60D), C59A(H59C,H59D), C84A(H84C,H84D), C74A(H74C,
 H74D), C88A(H88C,H88D), C89A(H89C,H89D), C76A(H76C,H76D), C77A(H77C,H77D),
 C82A(H82C,H82D), C83A(H83C,H83D), C80A(H80C,H80D), C81A(H81C,H81D), C86A(H86C,
 H86D), C87A(H87C,H87D), C79A(H79C,H79D), C75A(H75C,H75D), C78A(H78C,H78D),
 C90A(H90C,H90D), C73A(H73C,H73D), C85A(H85C,H85D)
6.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C18(H18), C25(H25), C28(H28), C35(H35), C46(H46), C53(H53), C56(H56),
 C63(H63)
6.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,
 H67C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C71(H71A,
 H71B,H71C), C72(H72A,H72B,H72C), C41A(H41D,H41E,H41F), C42A(H42D,H42E,H42F),
 C43A(H43D,H43E,H43F), C44A(H44D,H44E,H44F), C38A(H38D,H38E,H38F), C37A(H37D,
 H37E,H37F), C39A(H39D,H39E,H39F), C40A(H40D,H40E,H40F), C65A(H65D,H65E,H65F),
 C66A(H66D,H66E,H66F), C68A(H68D,H68E,H68F), C67A(H67D,H67E,H67F), C69A(H69D,
 H69E,H69F), C70A(H70D,H70E,H70F), C72A(H72D,H72E,H72F), C71A(H71D,H71E,H71F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.36362(2) 0.63732(3) 0.73214(2) 0.04891(16) Uani 1 1 d D . . . .
O3 O 0.41795(12) 0.53506(13) 0.72018(11) 0.0496(6) Uani 0.758(2) 1 d D U P A 5
O4 O 0.34955(16) 0.60694(16) 0.63874(12) 0.0588(8) Uani 0.758(2) 1 d D U P A 5
O5 O 0.46126(14) 0.69973(19) 0.77196(16) 0.0940(12) Uani 0.758(2) 1 d D U P A 5
O6 O 0.36297(12) 0.75974(12) 0.72481(10) 0.0575(7) Uani 0.758(2) 1 d D U P A 5
O7 O 0.34562(13) 0.57825(14) 0.80451(10) 0.0572(7) Uani 0.758(2) 1 d D U P A 5
O8 O 0.25984(10) 0.60857(12) 0.71213(9) 0.0491(6) Uani 0.758(2) 1 d D U P A 5
N1 N 0.45898(15) 0.58715(19) 0.82217(15) 0.0673(9) Uani 0.758(2) 1 d D U P A 5
N2 N 0.27501(11) 0.69427(12) 0.64850(11) 0.0430(6) Uani 0.758(2) 1 d D U P A 5
C73 C 0.47494(17) 0.5298(2) 0.80856(15) 0.0583(9) Uani 0.758(2) 1 d D U P A 5
H73A H 0.486572 0.502371 0.837514 0.070 Uiso 0.758(2) 1 calc R U P A 5
H73B H 0.507104 0.536829 0.802778 0.070 Uiso 0.758(2) 1 calc R U P A 5
C74 C 0.4310(2) 0.4994(2) 0.76272(19) 0.0594(11) Uani 0.758(2) 1 d D U P A 5
H74A H 0.444251 0.459929 0.758166 0.071 Uiso 0.758(2) 1 calc R U P A 5
H74B H 0.397920 0.493147 0.767207 0.071 Uiso 0.758(2) 1 calc R U P A 5
C75 C 0.37288(18) 0.5102(2) 0.67613(18) 0.0543(9) Uani 0.758(2) 1 d D U P A 5
H75B H 0.339768 0.508503 0.681116 0.065 Uiso 0.758(2) 1 calc R U P A 5
H75A H 0.381971 0.469115 0.670495 0.065 Uiso 0.758(2) 1 calc R U P A 5
C76 C 0.3618(2) 0.5482(2) 0.63131(16) 0.0495(10) Uani 0.758(2) 1 d D U P A 5
H76A H 0.394344 0.548130 0.625425 0.059 Uiso 0.758(2) 1 calc R U P A 5
H76B H 0.330604 0.531337 0.601171 0.059 Uiso 0.758(2) 1 calc R U P A 5
C77 C 0.30559(15) 0.63353(17) 0.59577(13) 0.0485(8) Uani 0.758(2) 1 d D U P A 5
H77A H 0.272748 0.607746 0.583775 0.058 Uiso 0.758(2) 1 calc R U P A 5
H77B H 0.315969 0.637081 0.568392 0.058 Uiso 0.758(2) 1 calc R U P A 5
C78 C 0.2925(2) 0.6939(2) 0.60841(16) 0.0542(10) Uani 0.758(2) 1 d D U P A 5
H78A H 0.325228 0.719627 0.619169 0.065 Uiso 0.758(2) 1 calc R U P A 5
H78B H 0.262877 0.711735 0.577629 0.065 Uiso 0.758(2) 1 calc R U P A 5
C79 C 0.5032(2) 0.6320(3) 0.8392(3) 0.0885(17) Uani 0.758(2) 1 d D U P A 5
H79A H 0.496450 0.661701 0.860087 0.106 Uiso 0.758(2) 1 calc R U P A 5
H79B H 0.538202 0.611782 0.861045 0.106 Uiso 0.758(2) 1 calc R U P A 5
C80 C 0.5093(2) 0.6608(4) 0.8039(3) 0.1048(18) Uani 0.758(2) 1 d D U P A 5
H80A H 0.514899 0.631505 0.782004 0.126 Uiso 0.758(2) 1 calc R U P A 5
H80B H 0.542626 0.685902 0.819812 0.126 Uiso 0.758(2) 1 calc R U P A 5
C81 C 0.4583(3) 0.7543(4) 0.7879(2) 0.0877(18) Uani 0.758(2) 1 d D U P A 5
H81A H 0.494235 0.774373 0.800009 0.105 Uiso 0.758(2) 1 calc R U P A 5
H81B H 0.449688 0.751531 0.816444 0.105 Uiso 0.758(2) 1 calc R U P A 5
C82 C 0.4136(2) 0.7915(3) 0.7452(2) 0.0707(12) Uani 0.758(2) 1 d D U P A 5
H82A H 0.409360 0.830507 0.758482 0.085 Uiso 0.758(2) 1 calc R U P A 5
H82B H 0.424549 0.798989 0.718548 0.085 Uiso 0.758(2) 1 calc R U P A 5
C83 C 0.32140(18) 0.79062(16) 0.68486(16) 0.0554(8) Uani 0.758(2) 1 d D U P A 5
H83A H 0.333026 0.798689 0.658765 0.066 Uiso 0.758(2) 1 calc R U P A 5
H83B H 0.314958 0.829381 0.697021 0.066 Uiso 0.758(2) 1 calc R U P A 5
C84 C 0.2689(2) 0.7550(2) 0.6623(2) 0.0543(10) Uani 0.758(2) 1 d D U P A 5
H84A H 0.254129 0.753510 0.686683 0.065 Uiso 0.758(2) 1 calc R U P A 5
H84B H 0.241756 0.775930 0.631920 0.065 Uiso 0.758(2) 1 calc R U P A 5
C85 C 0.44158(19) 0.5797(3) 0.86164(17) 0.0739(12) Uani 0.758(2) 1 d D U P A 5
H85A H 0.470688 0.558211 0.890386 0.089 Uiso 0.758(2) 1 calc R U P A 5
H85B H 0.437624 0.619644 0.873685 0.089 Uiso 0.758(2) 1 calc R U P A 5
C86 C 0.3900(2) 0.5473(3) 0.84493(16) 0.0726(12) Uani 0.758(2) 1 d D U P A 5
H86A H 0.393772 0.506910 0.833496 0.087 Uiso 0.758(2) 1 calc R U P A 5
H86B H 0.381598 0.542684 0.873466 0.087 Uiso 0.758(2) 1 calc R U P A 5
C87 C 0.29653(15) 0.54373(18) 0.78176(13) 0.0492(8) Uani 0.758(2) 1 d D U P A 5
H87A H 0.289264 0.525892 0.808268 0.059 Uiso 0.758(2) 1 calc R U P A 5
H87B H 0.301242 0.510858 0.762080 0.059 Uiso 0.758(2) 1 calc R U P A 5
C88 C 0.2484(2) 0.5817(3) 0.7477(2) 0.0521(11) Uani 0.758(2) 1 d D U P A 5
H88A H 0.215183 0.556699 0.730918 0.063 Uiso 0.758(2) 1 calc R U P A 5
H88B H 0.241497 0.612608 0.767683 0.063 Uiso 0.758(2) 1 calc R U P A 5
C89 C 0.21426(14) 0.64272(17) 0.67721(14) 0.0494(8) Uani 0.758(2) 1 d D U P A 5
H89A H 0.210362 0.679514 0.693506 0.059 Uiso 0.758(2) 1 calc R U P A 5
H89B H 0.180073 0.619252 0.665521 0.059 Uiso 0.758(2) 1 calc R U P A 5
C90 C 0.22436(14) 0.65846(17) 0.63319(14) 0.0494(8) Uani 0.758(2) 1 d D U P A 5
H90A H 0.227334 0.621281 0.616833 0.059 Uiso 0.758(2) 1 calc R U P A 5
H90B H 0.192644 0.681291 0.608249 0.059 Uiso 0.758(2) 1 calc R U P A 5
P1A P 0.21504(13) 0.48745(18) 0.62640(14) 0.0504(12) Uani 0.662(6) 1 d D . P B
1
H1A H 0.240246 0.477719 0.662328 0.060 Uiso 0.662(6) 1 calc DR U P B 1
O2A O 0.24714(10) 0.51652(11) 0.60700(9) 0.0392(8) Uani 0.662(6) 1 d D . P B 1
P1B P 0.21247(14) 0.4859(3) 0.6259(2) 0.0266(15) Uani 0.338(6) 1 d D . P B 2
H1B H 0.223650 0.509440 0.603853 0.032 Uiso 0.338(6) 1 calc DR U P B 2
O2B O 0.2671(2) 0.4730(3) 0.6736(2) 0.0572(19) Uani 0.338(6) 1 d D . P B 2
O1 O 0.16649(9) 0.52034(9) 0.62566(7) 0.0562(5) Uani 1 1 d . . . . .
C1 C 0.18913(9) 0.41587(10) 0.59367(8) 0.0325(4) Uani 1 1 d . . . . .
C2 C 0.18344(9) 0.36549(10) 0.61885(8) 0.0326(4) Uani 1 1 d . . . . .
C3 C 0.19786(9) 0.35787(10) 0.67459(8) 0.0339(4) Uani 1 1 d . . . . .
C4 C 0.16530(10) 0.29992(11) 0.67269(9) 0.0414(5) Uani 1 1 d . . . . .
H4A H 0.185809 0.276303 0.703712 0.050 Uiso 1 1 calc R U . . .
H4B H 0.129188 0.310468 0.670171 0.050 Uiso 1 1 calc R U . . .
C5 C 0.15749(10) 0.26308(11) 0.62639(9) 0.0390(5) Uani 1 1 d . . . . .
C6 C 0.16366(9) 0.31141(10) 0.59394(8) 0.0353(4) Uani 1 1 d . . . . .
C7 C 0.14974(10) 0.30546(11) 0.54326(9) 0.0392(5) Uani 1 1 d . . . . .
H7 H 0.137138 0.268349 0.526591 0.047 Uiso 1 1 calc R U . . .
C8 C 0.15453(10) 0.35422(11) 0.51773(8) 0.0377(5) Uani 1 1 d . . . . .
C9 C 0.13881(11) 0.35562(12) 0.46196(9) 0.0438(5) Uani 1 1 d . . . . .
C10 C 0.13823(11) 0.42308(12) 0.45297(8) 0.0433(5) Uani 1 1 d . . . . .
H10A H 0.100346 0.438557 0.439224 0.052 Uiso 1 1 calc R U . . .
H10B H 0.152023 0.431496 0.428446 0.052 Uiso 1 1 calc R U . . .
C11 C 0.17603(10) 0.45439(11) 0.50472(8) 0.0369(5) Uani 1 1 d . . . . .
C12 C 0.17396(9) 0.40891(10) 0.54196(8) 0.0340(4) Uani 1 1 d . . . . .
C13 C 0.19993(12) 0.21310(12) 0.63938(11) 0.0506(6) Uani 1 1 d . . . . .
H13A H 0.236619 0.229002 0.660863 0.076 Uiso 1 1 calc R U . . .
H13B H 0.198528 0.197202 0.608395 0.076 Uiso 1 1 calc R U . . .
H13C H 0.191773 0.181148 0.657188 0.076 Uiso 1 1 calc R U . . .
C14 C 0.10037(11) 0.23525(13) 0.60116(11) 0.0502(6) Uani 1 1 d . . . . .
H14A H 0.096225 0.208014 0.624716 0.075 Uiso 1 1 calc R U . . .
H14B H 0.095558 0.213093 0.571257 0.075 Uiso 1 1 calc R U . . .
H14C H 0.072673 0.266797 0.591333 0.075 Uiso 1 1 calc R U . . .
C15 C 0.18037(13) 0.32199(14) 0.45079(11) 0.0553(7) Uani 1 1 d . . . . .
H15A H 0.216808 0.339555 0.470264 0.083 Uiso 1 1 calc R U . . .
H15B H 0.169678 0.324920 0.414861 0.083 Uiso 1 1 calc R U . . .
H15C H 0.181230 0.279964 0.460086 0.083 Uiso 1 1 calc R U . . .
C16 C 0.08187(12) 0.32859(15) 0.42966(10) 0.0550(7) Uani 1 1 d . . . . .
H16A H 0.083056 0.285592 0.435937 0.083 Uiso 1 1 calc R U . . .
H16B H 0.071000 0.335573 0.394054 0.083 Uiso 1 1 calc R U . . .
H16C H 0.055219 0.347343 0.438359 0.083 Uiso 1 1 calc R U . . .
C17 C 0.25843(9) 0.34865(10) 0.71072(8) 0.0338(4) Uani 1 1 d . . . . .
C18 C 0.29861(9) 0.31959(11) 0.70399(8) 0.0374(5) Uani 1 1 d . . . . .
H18 H 0.291209 0.307088 0.671218 0.045 Uiso 1 1 calc R U . . .
C19 C 0.35033(10) 0.30802(11) 0.74457(9) 0.0392(5) Uani 1 1 d . . . . .
C20 C 0.39204(11) 0.27403(13) 0.73353(10) 0.0483(6) Uani 1 1 d D . . . .
C21 C 0.4399(2) 0.2487(3) 0.7813(2) 0.0533(13) Uani 0.636(6) 1 d D . P C 3
H21A H 0.427567 0.212602 0.792134 0.064 Uiso 0.636(6) 1 calc R U P C 3
H21B H 0.470030 0.237005 0.773742 0.064 Uiso 0.636(6) 1 calc R U P C 3
C22 C 0.4609(2) 0.2942(3) 0.8233(2) 0.0564(13) Uani 0.636(6) 1 d D . P C 3
H22A H 0.473572 0.329939 0.812372 0.068 Uiso 0.636(6) 1 calc R U P C 3
H22B H 0.492711 0.277195 0.852830 0.068 Uiso 0.636(6) 1 calc R U P C 3
C23 C 0.41545(11) 0.31356(16) 0.83948(10) 0.0564(7) Uani 1 1 d D . . . .
C24 C 0.36147(10) 0.32771(12) 0.79269(9) 0.0420(5) Uani 1 1 d . . . . .
C25 C 0.32140(10) 0.36052(11) 0.79872(9) 0.0402(5) Uani 1 1 d . . . . .
H25 H 0.329268 0.375266 0.831024 0.048 Uiso 1 1 calc R U . . .
C26 C 0.27069(9) 0.37170(10) 0.75841(8) 0.0355(5) Uani 1 1 d . . . . .
C27 C 0.22296(9) 0.40566(11) 0.75379(8) 0.0359(5) Uani 1 1 d . . . . .
C28 C 0.21337(10) 0.43666(11) 0.78899(8) 0.0398(5) Uani 1 1 d . . . . .
H28 H 0.240579 0.436946 0.823159 0.048 Uiso 1 1 calc R U . . .
C29 C 0.16405(10) 0.46760(11) 0.77482(9) 0.0407(5) Uani 1 1 d . . . . .
C30 C 0.15471(12) 0.49877(13) 0.81602(10) 0.0474(6) Uani 1 1 d D . . . .
C31 C 0.1091(3) 0.5457(3) 0.7930(2) 0.0685(16) Uani 0.636(6) 1 d D . P C 3
H31A H 0.097663 0.557897 0.818393 0.082 Uiso 0.636(6) 1 calc R U P C 3
H31B H 0.123690 0.581345 0.783736 0.082 Uiso 0.636(6) 1 calc R U P C 3
C32 C 0.0612(3) 0.5235(4) 0.7483(2) 0.0665(16) Uani 0.636(6) 1 d D . P C 3
H32A H 0.033049 0.555289 0.736177 0.080 Uiso 0.636(6) 1 calc R U P C 3
H32B H 0.045870 0.489277 0.758445 0.080 Uiso 0.636(6) 1 calc R U P C 3
C33 C 0.07101(12) 0.50359(15) 0.70389(11) 0.0536(7) Uani 1 1 d D . . . .
C34 C 0.12436(10) 0.46719(12) 0.72378(9) 0.0418(5) Uani 1 1 d . . . . .
C35 C 0.13392(10) 0.43395(12) 0.68907(9) 0.0413(5) Uani 1 1 d . . . . .
H35 H 0.106663 0.432579 0.654939 0.050 Uiso 1 1 calc R U . . .
C36 C 0.18240(9) 0.40318(11) 0.70379(8) 0.0358(5) Uani 1 1 d . . . . .
C37 C 0.3655(4) 0.2192(4) 0.6996(3) 0.067(2) Uani 0.636(6) 1 d D . P C 3
H37A H 0.393909 0.195512 0.696882 0.101 Uiso 0.636(6) 1 calc R U P C 3
H37B H 0.338594 0.232595 0.666168 0.101 Uiso 0.636(6) 1 calc R U P C 3
H37C H 0.347145 0.194696 0.714430 0.101 Uiso 0.636(6) 1 calc R U P C 3
C38 C 0.4146(4) 0.3138(6) 0.7059(4) 0.066(3) Uani 0.636(6) 1 d D . P C 3
H38A H 0.435936 0.346443 0.727983 0.099 Uiso 0.636(6) 1 calc R U P C 3
H38B H 0.384169 0.330257 0.675622 0.099 Uiso 0.636(6) 1 calc R U P C 3
H38C H 0.438296 0.290071 0.696345 0.099 Uiso 0.636(6) 1 calc R U P C 3
C39 C 0.4082(4) 0.2604(5) 0.8680(3) 0.103(3) Uani 0.636(6) 1 d D . P C 3
H39A H 0.394238 0.226112 0.845400 0.154 Uiso 0.636(6) 1 calc R U P C 3
H39B H 0.382186 0.271004 0.880561 0.154 Uiso 0.636(6) 1 calc R U P C 3
H39C H 0.443656 0.250224 0.896414 0.154 Uiso 0.636(6) 1 calc R U P C 3
C40 C 0.4398(6) 0.3680(6) 0.8718(6) 0.098(5) Uani 0.636(6) 1 d D . P C 3
H40A H 0.474262 0.357192 0.901018 0.147 Uiso 0.636(6) 1 calc R U P C 3
H40B H 0.414031 0.383517 0.883102 0.147 Uiso 0.636(6) 1 calc R U P C 3
H40C H 0.446748 0.398657 0.852171 0.147 Uiso 0.636(6) 1 calc R U P C 3
C41 C 0.0213(4) 0.4661(6) 0.6699(3) 0.091(3) Uani 0.636(6) 1 d D . P C 3
H41A H 0.022132 0.428257 0.686535 0.137 Uiso 0.636(6) 1 calc R U P C 3
H41B H 0.022209 0.458132 0.638149 0.137 Uiso 0.636(6) 1 calc R U P C 3
H41C H -0.012308 0.487817 0.663053 0.137 Uiso 0.636(6) 1 calc R U P C 3
C42 C 0.0774(4) 0.5588(4) 0.6765(4) 0.088(3) Uani 0.636(6) 1 d D . P C 3
H42A H 0.041969 0.579142 0.658788 0.132 Uiso 0.636(6) 1 calc R U P C 3
H42B H 0.089943 0.546373 0.652254 0.132 Uiso 0.636(6) 1 calc R U P C 3
H42C H 0.104253 0.586119 0.701046 0.132 Uiso 0.636(6) 1 calc R U P C 3
C43 C 0.1437(4) 0.4534(5) 0.8476(4) 0.061(2) Uani 0.636(6) 1 d D . P C 3
H43A H 0.176239 0.428503 0.865713 0.092 Uiso 0.636(6) 1 calc R U P C 3
H43B H 0.112661 0.428160 0.825691 0.092 Uiso 0.636(6) 1 calc R U P C 3
H43C H 0.134893 0.474079 0.871709 0.092 Uiso 0.636(6) 1 calc R U P C 3
C44 C 0.2057(4) 0.5351(4) 0.8516(4) 0.065(2) Uani 0.636(6) 1 d D . P C 3
H44A H 0.198012 0.556253 0.876242 0.097 Uiso 0.636(6) 1 calc R U P C 3
H44B H 0.214695 0.563940 0.832075 0.097 Uiso 0.636(6) 1 calc R U P C 3
H44C H 0.236759 0.507975 0.869227 0.097 Uiso 0.636(6) 1 calc R U P C 3
C45 C 0.15411(10) 0.51781(11) 0.50060(8) 0.0387(5) Uani 1 1 d . . . . .
C46 C 0.10765(11) 0.53775(12) 0.50221(9) 0.0429(5) Uani 1 1 d . . . . .
H46 H 0.086197 0.510737 0.510152 0.051 Uiso 1 1 calc R U . . .
C47 C 0.09169(11) 0.59809(12) 0.49215(9) 0.0452(6) Uani 1 1 d . . . . .
C48 C 0.04319(12) 0.61936(15) 0.49935(10) 0.0558(7) Uani 1 1 d D U . . .
C49 C 0.0427(3) 0.6891(3) 0.4981(2) 0.0602(14) Uani 0.636(6) 1 d D U P C 3
H49A H 0.008428 0.703683 0.497462 0.072 Uiso 0.636(6) 1 calc R U P C 3
H49B H 0.073833 0.704334 0.529111 0.072 Uiso 0.636(6) 1 calc R U P C 3
C50 C 0.0468(2) 0.7139(3) 0.4522(2) 0.0642(14) Uani 0.636(6) 1 d D U P C 3
H50A H 0.019805 0.694150 0.421044 0.077 Uiso 0.636(6) 1 calc R U P C 3
H50B H 0.039655 0.757376 0.448960 0.077 Uiso 0.636(6) 1 calc R U P C 3
C51 C 0.10436(14) 0.70113(15) 0.46101(17) 0.0786(10) Uani 1 1 d D U . . .
C52 C 0.12194(11) 0.63656(12) 0.47786(11) 0.0510(6) Uani 1 1 d . . . . .
C53 C 0.16939(11) 0.61577(12) 0.47719(10) 0.0491(6) Uani 1 1 d . . . . .
H53 H 0.190634 0.642197 0.468475 0.059 Uiso 1 1 calc R U . . .
C54 C 0.18579(10) 0.55720(11) 0.48904(9) 0.0408(5) Uani 1 1 d . . . . .
C55 C 0.23432(10) 0.52597(11) 0.49332(8) 0.0396(5) Uani 1 1 d . . . . .
C56 C 0.27869(11) 0.54539(12) 0.48714(9) 0.0429(5) Uani 1 1 d . . . . .
H56 H 0.278753 0.584898 0.475741 0.052 Uiso 1 1 calc R U . . .
C57 C 0.32304(10) 0.50832(12) 0.49724(9) 0.0429(5) Uani 1 1 d . . . . .
C58 C 0.36965(11) 0.53177(14) 0.48753(11) 0.0527(6) Uani 1 1 d D . . . .
C59 C 0.4083(2) 0.4832(3) 0.4891(3) 0.0558(13) Uani 0.636(6) 1 d D . P C 3
H59A H 0.442092 0.501376 0.491299 0.067 Uiso 0.636(6) 1 calc R U P C 3
H59B H 0.390876 0.459515 0.457820 0.067 Uiso 0.636(6) 1 calc R U P C 3
C60 C 0.4228(2) 0.4428(3) 0.5339(2) 0.0542(12) Uani 0.636(6) 1 d D . P C 3
H60A H 0.439429 0.466982 0.564949 0.065 Uiso 0.636(6) 1 calc R U P C 3
H60B H 0.450606 0.413548 0.535592 0.065 Uiso 0.636(6) 1 calc R U P C 3
C61 C 0.37233(12) 0.40818(13) 0.53177(10) 0.0499(6) Uani 1 1 d D . . . .
C62 C 0.32348(10) 0.45078(11) 0.51618(8) 0.0406(5) Uani 1 1 d . . . . .
C63 C 0.27744(10) 0.43116(11) 0.52099(8) 0.0391(5) Uani 1 1 d . . . . .
H63 H 0.277478 0.392182 0.533413 0.047 Uiso 1 1 calc R U . . .
C64 C 0.23256(10) 0.46718(11) 0.50812(8) 0.0378(5) Uani 1 1 d . . . . .
C65 C -0.0113(2) 0.5961(3) 0.4565(2) 0.0607(13) Uani 0.636(6) 1 d D U P C 3
H65A H -0.041817 0.608293 0.462796 0.091 Uiso 0.636(6) 1 calc R U P C 3
H65B H -0.010188 0.552498 0.455133 0.091 Uiso 0.636(6) 1 calc R U P C 3
H65C H -0.016562 0.612821 0.424416 0.091 Uiso 0.636(6) 1 calc R U P C 3
C66 C 0.0477(7) 0.5997(9) 0.5500(3) 0.077(4) Uani 0.636(6) 1 d D U P C 3
H66A H 0.082759 0.613185 0.577122 0.115 Uiso 0.636(6) 1 calc R U P C 3
H66B H 0.045565 0.556137 0.550778 0.115 Uiso 0.636(6) 1 calc R U P C 3
H66C H 0.017563 0.617262 0.554370 0.115 Uiso 0.636(6) 1 calc R U P C 3
C67 C 0.1032(3) 0.7093(5) 0.4083(3) 0.113(3) Uani 0.636(6) 1 d D U P C 3
H67A H 0.078571 0.679688 0.384640 0.169 Uiso 0.636(6) 1 calc R U P C 3
H67B H 0.140253 0.703871 0.412016 0.169 Uiso 0.636(6) 1 calc R U P C 3
H67C H 0.090148 0.749483 0.395489 0.169 Uiso 0.636(6) 1 calc R U P C 3
C68 C 0.1451(5) 0.7431(6) 0.5005(6) 0.150(6) Uani 0.636(6) 1 d D U P C 3
H68A H 0.135732 0.784456 0.489108 0.225 Uiso 0.636(6) 1 calc R U P C 3
H68B H 0.182156 0.734238 0.505525 0.225 Uiso 0.636(6) 1 calc R U P C 3
H68C H 0.143599 0.737724 0.532227 0.225 Uiso 0.636(6) 1 calc R U P C 3
C69 C 0.3560(3) 0.3602(3) 0.4911(3) 0.0736(19) Uani 0.636(6) 1 d D . P C 3
H69A H 0.345356 0.379181 0.458476 0.110 Uiso 0.636(6) 1 calc R U P C 3
H69B H 0.324957 0.337249 0.489655 0.110 Uiso 0.636(6) 1 calc R U P C 3
H69C H 0.387056 0.333439 0.499078 0.110 Uiso 0.636(6) 1 calc R U P C 3
C70 C 0.3886(5) 0.3814(5) 0.5831(3) 0.069(3) Uani 0.636(6) 1 d D . P C 3
H70A H 0.420716 0.355747 0.592680 0.104 Uiso 0.636(6) 1 calc R U P C 3
H70B H 0.358127 0.357795 0.581992 0.104 Uiso 0.636(6) 1 calc R U P C 3
H70C H 0.397534 0.413507 0.607860 0.104 Uiso 0.636(6) 1 calc R U P C 3
C71 C 0.3456(3) 0.5627(4) 0.4347(3) 0.078(2) Uani 0.636(6) 1 d D . P C 3
H71A H 0.319296 0.535836 0.409196 0.116 Uiso 0.636(6) 1 calc R U P C 3
H71B H 0.375418 0.571748 0.426580 0.116 Uiso 0.636(6) 1 calc R U P C 3
H71C H 0.327070 0.599698 0.435437 0.116 Uiso 0.636(6) 1 calc R U P C 3
C72 C 0.3930(8) 0.5894(5) 0.5137(5) 0.098(4) Uani 0.636(6) 1 d D . P C 3
H72A H 0.365542 0.621027 0.499005 0.146 Uiso 0.636(6) 1 calc R U P C 3
H72B H 0.425465 0.599651 0.509769 0.146 Uiso 0.636(6) 1 calc R U P C 3
H72C H 0.403434 0.585423 0.549508 0.146 Uiso 0.636(6) 1 calc R U P C 3
C32A C 0.0743(4) 0.5487(4) 0.7428(3) 0.048(2) Uani 0.364(6) 1 d D . P C 4
H32C H 0.037916 0.567241 0.732313 0.058 Uiso 0.364(6) 1 calc R U P C 4
H32D H 0.100699 0.580612 0.746372 0.058 Uiso 0.364(6) 1 calc R U P C 4
C41A C 0.0233(6) 0.4606(8) 0.6881(4) 0.061(3) Uani 0.364(6) 1 d D . P C 4
H41D H 0.024640 0.441376 0.718002 0.091 Uiso 0.364(6) 1 calc R U P C 4
H41E H 0.025611 0.430244 0.665758 0.091 Uiso 0.364(6) 1 calc R U P C 4
H41F H -0.011258 0.482592 0.670494 0.091 Uiso 0.364(6) 1 calc R U P C 4
C42A C 0.0619(5) 0.5371(5) 0.6550(3) 0.057(2) Uani 0.364(6) 1 d D . P C 4
H42D H 0.029902 0.563330 0.644030 0.085 Uiso 0.364(6) 1 calc R U P C 4
H42E H 0.055639 0.508036 0.628514 0.085 Uiso 0.364(6) 1 calc R U P C 4
H42F H 0.094377 0.561031 0.661769 0.085 Uiso 0.364(6) 1 calc R U P C 4
C31A C 0.0931(3) 0.5158(4) 0.7934(3) 0.0419(17) Uani 0.364(6) 1 d D . P C 4
H31C H 0.070845 0.479294 0.788105 0.050 Uiso 0.364(6) 1 calc R U P C 4
H31D H 0.087360 0.541821 0.817242 0.050 Uiso 0.364(6) 1 calc R U P C 4
C43A C 0.1635(6) 0.4515(8) 0.8565(6) 0.047(3) Uani 0.364(6) 1 d D . P C 4
H43D H 0.152735 0.468184 0.880816 0.070 Uiso 0.364(6) 1 calc R U P C 4
H43E H 0.202230 0.440084 0.873821 0.070 Uiso 0.364(6) 1 calc R U P C 4
H43F H 0.141065 0.416322 0.840493 0.070 Uiso 0.364(6) 1 calc R U P C 4
C44A C 0.1927(6) 0.5513(6) 0.8375(6) 0.056(3) Uani 0.364(6) 1 d D . P C 4
H44D H 0.187209 0.569238 0.864638 0.084 Uiso 0.364(6) 1 calc R U P C 4
H44E H 0.184780 0.580984 0.811059 0.084 Uiso 0.364(6) 1 calc R U P C 4
H44F H 0.230749 0.537919 0.850814 0.084 Uiso 0.364(6) 1 calc R U P C 4
C21A C 0.4468(4) 0.2804(6) 0.7810(4) 0.063(3) Uani 0.364(6) 1 d D . P C 4
H21C H 0.474112 0.254285 0.778019 0.076 Uiso 0.364(6) 1 calc R U P C 4
H21D H 0.459667 0.322075 0.783473 0.076 Uiso 0.364(6) 1 calc R U P C 4
C38A C 0.3963(6) 0.3064(11) 0.6907(6) 0.062(4) Uani 0.364(6) 1 d D . P C 4
H38D H 0.404478 0.348612 0.699297 0.092 Uiso 0.364(6) 1 calc R U P C 4
H38E H 0.361504 0.302802 0.659848 0.092 Uiso 0.364(6) 1 calc R U P C 4
H38F H 0.425717 0.288486 0.685348 0.092 Uiso 0.364(6) 1 calc R U P C 4
C37A C 0.3726(7) 0.2108(5) 0.7207(6) 0.071(4) Uani 0.364(6) 1 d D . P C 4
H37D H 0.399549 0.187753 0.715109 0.106 Uiso 0.364(6) 1 calc R U P C 4
H37E H 0.337333 0.210241 0.690108 0.106 Uiso 0.364(6) 1 calc R U P C 4
H37F H 0.368179 0.193106 0.748458 0.106 Uiso 0.364(6) 1 calc R U P C 4
C22A C 0.4440(4) 0.2649(6) 0.8281(4) 0.069(3) Uani 0.364(6) 1 d D . P C 4
H22C H 0.423856 0.226985 0.823676 0.082 Uiso 0.364(6) 1 calc R U P C 4
H22D H 0.481410 0.259973 0.856171 0.082 Uiso 0.364(6) 1 calc R U P C 4
C39A C 0.3998(4) 0.2883(5) 0.8809(4) 0.063(3) Uani 0.364(6) 1 d D . P C 4
H39D H 0.375521 0.253806 0.867324 0.095 Uiso 0.364(6) 1 calc R U P C 4
H39E H 0.381162 0.319424 0.890172 0.095 Uiso 0.364(6) 1 calc R U P C 4
H39F H 0.433279 0.276151 0.910755 0.095 Uiso 0.364(6) 1 calc R U P C 4
C40A C 0.4456(12) 0.3720(8) 0.8616(10) 0.073(5) Uani 0.364(6) 1 d D . P C 4
H40D H 0.477613 0.364024 0.894020 0.110 Uiso 0.364(6) 1 calc R U P C 4
H40E H 0.420955 0.399665 0.866552 0.110 Uiso 0.364(6) 1 calc R U P C 4
H40F H 0.457651 0.389742 0.838548 0.110 Uiso 0.364(6) 1 calc R U P C 4
C65A C -0.0046(5) 0.5716(6) 0.4771(7) 0.099(4) Uani 0.364(6) 1 d D U P C 4
H65D H -0.039811 0.591341 0.467547 0.148 Uiso 0.364(6) 1 calc R U P C 4
H65E H 0.001502 0.541086 0.502523 0.148 Uiso 0.364(6) 1 calc R U P C 4
H65F H -0.005059 0.552794 0.447421 0.148 Uiso 0.364(6) 1 calc R U P C 4
C66A C 0.0614(11) 0.6140(15) 0.5559(5) 0.078(6) Uani 0.364(6) 1 d D U P C 4
H66D H 0.091448 0.641986 0.574300 0.116 Uiso 0.364(6) 1 calc R U P C 4
H66E H 0.073973 0.573199 0.566977 0.116 Uiso 0.364(6) 1 calc R U P C 4
H66F H 0.030506 0.623329 0.562380 0.116 Uiso 0.364(6) 1 calc R U P C 4
C49A C 0.0232(6) 0.6802(6) 0.4821(6) 0.082(3) Uani 0.364(6) 1 d D U P C 4
H49C H -0.010008 0.677363 0.449142 0.098 Uiso 0.364(6) 1 calc R U P C 4
H49D H 0.012142 0.698345 0.506048 0.098 Uiso 0.364(6) 1 calc R U P C 4
C50A C 0.0598(6) 0.7176(7) 0.4771(7) 0.094(3) Uani 0.364(6) 1 d D U P C 4
H50C H 0.079730 0.737657 0.510023 0.113 Uiso 0.364(6) 1 calc R U P C 4
H50D H 0.037155 0.748832 0.453146 0.113 Uiso 0.364(6) 1 calc R U P C 4
C68A C 0.1491(8) 0.7450(7) 0.4855(5) 0.066(3) Uani 0.364(6) 1 d D U P C 4
H68D H 0.137037 0.783948 0.469302 0.100 Uiso 0.364(6) 1 calc R U P C 4
H68E H 0.181253 0.731834 0.482162 0.100 Uiso 0.364(6) 1 calc R U P C 4
H68F H 0.158693 0.748210 0.521140 0.100 Uiso 0.364(6) 1 calc R U P C 4
C67A C 0.0762(7) 0.7034(7) 0.4046(5) 0.109(4) Uani 0.364(6) 1 d D U P C 4
H67D H 0.046206 0.674331 0.391391 0.163 Uiso 0.364(6) 1 calc R U P C 4
H67E H 0.102540 0.693891 0.392218 0.163 Uiso 0.364(6) 1 calc R U P C 4
H67F H 0.061386 0.743513 0.393450 0.163 Uiso 0.364(6) 1 calc R U P C 4
C60A C 0.4078(5) 0.4225(6) 0.5090(5) 0.072(3) Uani 0.364(6) 1 d D . P C 4
H60C H 0.389266 0.412031 0.472863 0.087 Uiso 0.364(6) 1 calc R U P C 4
H60D H 0.442293 0.399340 0.525559 0.087 Uiso 0.364(6) 1 calc R U P C 4
C69A C 0.3521(5) 0.3416(5) 0.5147(6) 0.087(4) Uani 0.364(6) 1 d D . P C 4
H69D H 0.321924 0.341807 0.480347 0.131 Uiso 0.364(6) 1 calc R U P C 4
H69E H 0.339344 0.324195 0.537417 0.131 Uiso 0.364(6) 1 calc R U P C 4
H69F H 0.382475 0.317752 0.515830 0.131 Uiso 0.364(6) 1 calc R U P C 4
C70A C 0.4024(8) 0.4036(8) 0.5895(5) 0.064(4) Uani 0.364(6) 1 d D . P C 4
H70D H 0.431396 0.373523 0.599703 0.096 Uiso 0.364(6) 1 calc R U P C 4
H70E H 0.376261 0.391979 0.601694 0.096 Uiso 0.364(6) 1 calc R U P C 4
H70F H 0.418521 0.442311 0.603848 0.096 Uiso 0.364(6) 1 calc R U P C 4
C59A C 0.4204(4) 0.4895(5) 0.5154(5) 0.064(2) Uani 0.364(6) 1 d D . P C 4
H59C H 0.447451 0.498408 0.503253 0.076 Uiso 0.364(6) 1 calc R U P C 4
H59D H 0.437808 0.498981 0.551763 0.076 Uiso 0.364(6) 1 calc R U P C 4
C72A C 0.4007(11) 0.5773(8) 0.5292(6) 0.071(4) Uani 0.364(6) 1 d D . P C 4
H72D H 0.374787 0.606184 0.530651 0.107 Uiso 0.364(6) 1 calc R U P C 4
H72E H 0.427636 0.598211 0.522055 0.107 Uiso 0.364(6) 1 calc R U P C 4
H72F H 0.419671 0.556623 0.561518 0.107 Uiso 0.364(6) 1 calc R U P C 4
C71A C 0.3506(5) 0.5272(8) 0.4310(4) 0.071(3) Uani 0.364(6) 1 d D . P C 4
H71D H 0.333036 0.488409 0.418688 0.107 Uiso 0.364(6) 1 calc R U P C 4
H71E H 0.382208 0.531118 0.424486 0.107 Uiso 0.364(6) 1 calc R U P C 4
H71F H 0.324250 0.559106 0.413523 0.107 Uiso 0.364(6) 1 calc R U P C 4
C84A C 0.3505(6) 0.7836(6) 0.6698(5) 0.094(4) Uani 0.242(2) 1 d D U P A 6
H84C H 0.331168 0.819557 0.650643 0.113 Uiso 0.242(2) 1 calc R U P A 6
H84D H 0.374265 0.769151 0.655346 0.113 Uiso 0.242(2) 1 calc R U P A 6
O8A O 0.2601(4) 0.6668(5) 0.7089(5) 0.092(3) Uani 0.242(2) 1 d D U P A 6
O4A O 0.3538(6) 0.6344(6) 0.6334(5) 0.083(4) Uani 0.242(2) 1 d D U P A 6
O6A O 0.4206(5) 0.7537(6) 0.7475(4) 0.089(3) Uani 0.242(2) 1 d D U P A 6
O5A O 0.4588(4) 0.6645(5) 0.8184(4) 0.090(3) Uani 0.242(2) 1 d D U P A 6
O7A O 0.3109(5) 0.5951(5) 0.7894(4) 0.079(3) Uani 0.242(2) 1 d D U P A 6
O3A O 0.3924(6) 0.5399(5) 0.6949(5) 0.093(4) Uani 0.242(2) 1 d D U P A 6
N2A N 0.3106(5) 0.7385(5) 0.6625(4) 0.087(3) Uani 0.242(2) 1 d D U P A 6
N1A N 0.4168(5) 0.5393(5) 0.8019(5) 0.090(3) Uani 0.242(2) 1 d D U P A 6
C74A C 0.4038(8) 0.4870(6) 0.7232(5) 0.090(4) Uani 0.242(2) 1 d D U P A 6
H74C H 0.420910 0.457783 0.710124 0.108 Uiso 0.242(2) 1 calc R U P A 6
H74D H 0.369021 0.469654 0.719566 0.108 Uiso 0.242(2) 1 calc R U P A 6
C88A C 0.2278(5) 0.6283(7) 0.7189(6) 0.091(4) Uani 0.242(2) 1 d D U P A 6
H88C H 0.197846 0.613956 0.686662 0.109 Uiso 0.242(2) 1 calc R U P A 6
H88D H 0.210837 0.650233 0.736785 0.109 Uiso 0.242(2) 1 calc R U P A 6
C89A C 0.2293(5) 0.7134(7) 0.6748(6) 0.084(3) Uani 0.242(2) 1 d D U P A 6
H89C H 0.202630 0.730381 0.684944 0.101 Uiso 0.242(2) 1 calc R U P A 6
H89D H 0.208679 0.697130 0.640416 0.101 Uiso 0.242(2) 1 calc R U P A 6
C76A C 0.3228(8) 0.5804(7) 0.6144(6) 0.133(8) Uani 0.242(2) 1 d D U P A 6
H76C H 0.312546 0.575152 0.578348 0.160 Uiso 0.242(2) 1 calc R U P A 6
H76D H 0.288950 0.581488 0.618155 0.160 Uiso 0.242(2) 1 calc R U P A 6
C77A C 0.3284(8) 0.6825(7) 0.6006(5) 0.098(4) Uani 0.242(2) 1 d D U P A 6
H77C H 0.310689 0.668334 0.565372 0.118 Uiso 0.242(2) 1 calc R U P A 6
H77D H 0.356237 0.712781 0.604280 0.118 Uiso 0.242(2) 1 calc R U P A 6
C82A C 0.4540(7) 0.7651(7) 0.7978(6) 0.080(4) Uani 0.242(2) 1 d D U P A 6
H82C H 0.431592 0.772471 0.815183 0.097 Uiso 0.242(2) 1 calc R U P A 6
H82D H 0.476883 0.800712 0.801749 0.097 Uiso 0.242(2) 1 calc R U P A 6
C83A C 0.3864(7) 0.8013(6) 0.7235(6) 0.089(4) Uani 0.242(2) 1 d D U P A 6
H83C H 0.408333 0.836939 0.724911 0.107 Uiso 0.242(2) 1 calc R U P A 6
H83D H 0.363584 0.811068 0.740106 0.107 Uiso 0.242(2) 1 calc R U P A 6
C80A C 0.4881(7) 0.6078(7) 0.8488(6) 0.101(4) Uani 0.242(2) 1 d D U P A 6
H80C H 0.513276 0.593189 0.836082 0.121 Uiso 0.242(2) 1 calc R U P A 6
H80D H 0.510861 0.619775 0.884256 0.121 Uiso 0.242(2) 1 calc R U P A 6
C81A C 0.4937(4) 0.7053(5) 0.8221(4) 0.067(2) Uani 0.242(2) 1 d D U P A 6
H81C H 0.513227 0.694567 0.802614 0.080 Uiso 0.242(2) 1 calc R U P A 6
H81D H 0.520756 0.712113 0.857566 0.080 Uiso 0.242(2) 1 calc R U P A 6
C86A C 0.3404(8) 0.5487(9) 0.8241(7) 0.108(5) Uani 0.242(2) 1 d D U P A 6
H86C H 0.313717 0.523856 0.829232 0.130 Uiso 0.242(2) 1 calc R U P A 6
H86D H 0.364953 0.567314 0.856737 0.130 Uiso 0.242(2) 1 calc R U P A 6
C87A C 0.2584(7) 0.5751(10) 0.7501(9) 0.096(7) Uani 0.242(2) 1 d D U P A 6
H87C H 0.236868 0.556252 0.765181 0.116 Uiso 0.242(2) 1 calc R U P A 6
H87D H 0.263983 0.545172 0.728657 0.116 Uiso 0.242(2) 1 calc R U P A 6
C79A C 0.4576(7) 0.5636(7) 0.8483(6) 0.107(4) Uani 0.242(2) 1 d D U P A 6
H79C H 0.438735 0.575950 0.867930 0.129 Uiso 0.242(2) 1 calc R U P A 6
H79D H 0.482550 0.530476 0.866997 0.129 Uiso 0.242(2) 1 calc R U P A 6
C75A C 0.3587(9) 0.5312(7) 0.6443(6) 0.081(5) Uani 0.242(2) 1 d D U P A 6
H75C H 0.335034 0.496401 0.640868 0.097 Uiso 0.242(2) 1 calc R U P A 6
H75D H 0.382225 0.519939 0.628753 0.097 Uiso 0.242(2) 1 calc R U P A 6
C78A C 0.2857(7) 0.7101(9) 0.6132(5) 0.108(6) Uani 0.242(2) 1 d D U P A 6
H78C H 0.264340 0.740124 0.587295 0.130 Uiso 0.242(2) 1 calc R U P A 6
H78D H 0.260098 0.678676 0.612426 0.130 Uiso 0.242(2) 1 calc R U P A 6
C90A C 0.2683(8) 0.7614(7) 0.6758(8) 0.091(5) Uani 0.242(2) 1 d D U P A 6
H90C H 0.247174 0.793316 0.651874 0.109 Uiso 0.242(2) 1 calc R U P A 6
H90D H 0.286721 0.779193 0.709819 0.109 Uiso 0.242(2) 1 calc R U P A 6
C73A C 0.4415(9) 0.4983(9) 0.7781(6) 0.090(5) Uani 0.242(2) 1 d D U P A 6
H73C H 0.450661 0.459807 0.796229 0.108 Uiso 0.242(2) 1 calc R U P A 6
H73D H 0.476020 0.516095 0.781526 0.108 Uiso 0.242(2) 1 calc R U P A 6
C85A C 0.3735(7) 0.5092(6) 0.8100(8) 0.105(4) Uani 0.242(2) 1 d D U P A 6
H85C H 0.348763 0.487908 0.778758 0.126 Uiso 0.242(2) 1 calc R U P A 6
H85D H 0.391073 0.478884 0.836709 0.126 Uiso 0.242(2) 1 calc R U P A 6


_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
K1 O3 2.849(3) . ?
K1 O4 2.733(3) . ?
K1 O5 2.764(3) . ?
K1 O6 2.753(3) . ?
K1 O7 2.777(3) . ?
K1 O8 2.711(2) . ?
K1 N2 2.867(3) . ?
K1 O8A 2.684(10) . ?
K1 O4A 2.851(12) . ?
K1 O5A 2.768(10) . ?
K1 O7A 2.874(10) . ?
K1 O3A 2.733(12) . ?
O3 C74 1.406(6) . ?
O3 C75 1.442(5) . ?
O4 C76 1.403(6) . ?
O4 C77 1.428(5) . ?
O5 C80 1.502(7) . ?
O5 C81 1.330(8) . ?
O6 C82 1.427(5) . ?
O6 C83 1.399(5) . ?
O7 C86 1.441(5) . ?
O7 C87 1.428(5) . ?
O8 C88 1.383(5) . ?
O8 C89 1.429(4) . ?
N1 C73 1.476(6) . ?
N1 C79 1.476(7) . ?
N1 C85 1.478(7) . ?
N2 C78 1.488(5) . ?
N2 C84 1.454(5) . ?
N2 C90 1.486(4) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.511(7) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 C76 1.500(6) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.495(6) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.317(9) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.549(11) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.510(6) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.463(7) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.507(7) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.512(5) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
P1A H1A 1.0000 . ?
P1A O2A 1.422(4) . ?
P1A O1 1.517(4) . ?
P1A C1 1.844(4) . ?
P1B H1B 1.0000 . ?
P1B O2B 1.550(6) . ?
P1B O1 1.479(5) . ?
P1B C1 1.801(6) . ?
C1 C2 1.408(3) . ?
C1 C12 1.417(3) . ?
C2 C3 1.540(3) . ?
C2 C6 1.396(3) . ?
C3 C4 1.564(3) . ?
C3 C17 1.525(3) . ?
C3 C36 1.525(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.544(3) . ?
C5 C6 1.518(3) . ?
C5 C13 1.533(4) . ?
C5 C14 1.527(3) . ?
C6 C7 1.393(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.376(3) . ?
C8 C9 1.524(3) . ?
C8 C12 1.400(3) . ?
C9 C10 1.535(4) . ?
C9 C15 1.531(4) . ?
C9 C16 1.536(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.579(3) . ?
C11 C12 1.534(3) . ?
C11 C45 1.527(3) . ?
C11 C64 1.538(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.377(3) . ?
C17 C26 1.408(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.405(3) . ?
C19 C20 1.536(3) . ?
C19 C24 1.402(3) . ?
C20 C21 1.538(6) . ?
C20 C37 1.547(8) . ?
C20 C38 1.532(8) . ?
C20 C21A 1.528(10) . ?
C20 C38A 1.528(13) . ?
C20 C37A 1.502(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.513(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.596(6) . ?
C23 C24 1.533(3) . ?
C23 C39 1.534(8) . ?
C23 C40 1.509(9) . ?
C23 C22A 1.473(10) . ?
C23 C39A 1.596(10) . ?
C23 C40A 1.529(13) . ?
C24 C25 1.405(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(3) . ?
C26 C27 1.469(3) . ?
C27 C28 1.388(3) . ?
C27 C36 1.397(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.404(3) . ?
C29 C30 1.542(3) . ?
C29 C34 1.412(3) . ?
C30 C31 1.535(6) . ?
C30 C43 1.514(8) . ?
C30 C44 1.545(8) . ?
C30 C31A 1.556(8) . ?
C30 C43A 1.544(12) . ?
C30 C44A 1.508(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.466(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.542(6) . ?
C33 C34 1.539(4) . ?
C33 C41 1.526(9) . ?
C33 C42 1.541(7) . ?
C33 C32A 1.517(9) . ?
C33 C41A 1.517(12) . ?
C33 C42A 1.563(9) . ?
C34 C35 1.401(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.376(3) . ?
C45 C54 1.393(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.411(4) . ?
C47 C48 1.524(4) . ?
C47 C52 1.397(4) . ?
C48 C49 1.564(7) . ?
C48 C65 1.547(6) . ?
C48 C66 1.531(9) . ?
C48 C65A 1.585(12) . ?
C48 C66A 1.535(13) . ?
C48 C49A 1.472(11) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.538(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.508(7) . ?
C51 C52 1.536(4) . ?
C51 C67 1.579(9) . ?
C51 C68 1.523(10) . ?
C51 C50A 1.556(13) . ?
C51 C68A 1.479(13) . ?
C51 C67A 1.502(13) . ?
C52 C53 1.396(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.381(4) . ?
C54 C55 1.460(3) . ?
C55 C56 1.388(3) . ?
C55 C64 1.399(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.389(4) . ?
C57 C58 1.534(4) . ?
C57 C62 1.408(4) . ?
C58 C59 1.506(6) . ?
C58 C71 1.568(6) . ?
C58 C72 1.495(9) . ?
C58 C59A 1.571(10) . ?
C58 C72A 1.533(13) . ?
C58 C71A 1.531(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.513(8) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.566(6) . ?
C61 C62 1.535(4) . ?
C61 C69 1.531(7) . ?
C61 C70 1.515(8) . ?
C61 C60A 1.463(10) . ?
C61 C69A 1.594(11) . ?
C61 C70A 1.540(12) . ?
C62 C63 1.410(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.373(3) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C32A C31A 1.547(13) . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C21A C22A 1.492(17) . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C49A C50A 1.37(2) . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C67A H67D 0.9800 . ?
C67A H67E 0.9800 . ?
C67A H67F 0.9800 . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C60A C59A 1.534(19) . ?
C69A H69D 0.9800 . ?
C69A H69E 0.9800 . ?
C69A H69F 0.9800 . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 0.9800 . ?
C59A H59C 0.9900 . ?
C59A H59D 0.9900 . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?
C84A H84C 0.9900 . ?
C84A H84D 0.9900 . ?
C84A N2A 1.434(14) . ?
C84A C83A 1.504(16) . ?
O8A C88A 1.368(14) . ?
O8A C89A 1.434(13) . ?
O4A C76A 1.438(15) . ?
O4A C77A 1.409(14) . ?
O6A C82A 1.379(16) . ?
O6A C83A 1.386(15) . ?
O5A C80A 1.556(15) . ?
O5A C81A 1.292(13) . ?
O7A C86A 1.429(14) . ?
O7A C87A 1.453(17) . ?
O3A C74A 1.408(15) . ?
O3A C75A 1.378(15) . ?
N2A C78A 1.460(14) . ?
N2A C90A 1.485(14) . ?
N1A C79A 1.432(15) . ?
N1A C73A 1.506(15) . ?
N1A C85A 1.484(15) . ?
C74A H74C 0.9900 . ?
C74A H74D 0.9900 . ?
C74A C73A 1.507(17) . ?
C88A H88C 0.9900 . ?
C88A H88D 0.9900 . ?
C88A C87A 1.511(18) . ?
C89A H89C 0.9900 . ?
C89A H89D 0.9900 . ?
C89A C90A 1.513(16) . ?
C76A H76C 0.9900 . ?
C76A H76D 0.9900 . ?
C76A C75A 1.476(16) . ?
C77A H77C 0.9900 . ?
C77A H77D 0.9900 . ?
C77A C78A 1.522(16) . ?
C82A H82C 0.9900 . ?
C82A H82D 0.9900 . ?
C82A C81A 1.668(18) . ?
C83A H83C 0.9900 . ?
C83A H83D 0.9900 . ?
C80A H80C 0.9900 . ?
C80A H80D 0.9900 . ?
C80A C79A 1.292(16) . ?
C81A H81C 0.9900 . ?
C81A H81D 0.9900 . ?
C86A H86C 0.9900 . ?
C86A H86D 0.9900 . ?
C86A C85A 1.465(16) . ?
C87A H87C 0.9900 . ?
C87A H87D 0.9900 . ?
C79A H79C 0.9900 . ?
C79A H79D 0.9900 . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C78A H78C 0.9900 . ?
C78A H78D 0.9900 . ?
C90A H90C 0.9900 . ?
C90A H90D 0.9900 . ?
C73A H73C 0.9900 . ?
C73A H73D 0.9900 . ?
C85A H85C 0.9900 . ?
C85A H85D 0.9900 . ?

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
O3 K1 N2 122.12(9) . . ?
O4 K1 O3 60.26(10) . . ?
O4 K1 O5 102.60(14) . . ?
O4 K1 O6 100.02(10) . . ?
O4 K1 O7 133.75(11) . . ?
O4 K1 N2 63.46(9) . . ?
O5 K1 O3 90.00(12) . . ?
O5 K1 O7 113.11(11) . . ?
O5 K1 N2 114.61(10) . . ?
O6 K1 O3 140.96(8) . . ?
O6 K1 O5 59.92(11) . . ?
O6 K1 O7 122.76(9) . . ?
O6 K1 N2 60.96(8) . . ?
O7 K1 O3 90.48(9) . . ?
O7 K1 N2 120.68(9) . . ?
O8 K1 O3 109.95(9) . . ?
O8 K1 O4 94.50(10) . . ?
O8 K1 O5 158.51(12) . . ?
O8 K1 O6 104.61(8) . . ?
O8 K1 O7 60.60(8) . . ?
O8 K1 N2 61.93(7) . . ?
O8A K1 O4A 99.0(4) . . ?
O8A K1 O5A 128.4(4) . . ?
O8A K1 O7A 57.9(3) . . ?
O8A K1 O3A 124.3(4) . . ?
O4A K1 O7A 141.5(4) . . ?
O5A K1 O4A 124.8(4) . . ?
O5A K1 O7A 91.9(3) . . ?
O3A K1 O4A 57.4(3) . . ?
O3A K1 O5A 103.3(4) . . ?
O3A K1 O7A 107.7(4) . . ?
C74 O3 K1 105.8(3) . . ?
C74 O3 C75 111.3(4) . . ?
C75 O3 K1 98.5(2) . . ?
C76 O4 K1 117.8(3) . . ?
C76 O4 C77 114.4(3) . . ?
C77 O4 K1 118.8(2) . . ?
C80 O5 K1 112.0(3) . . ?
C81 O5 K1 114.4(4) . . ?
C81 O5 C80 119.1(5) . . ?
C82 O6 K1 119.7(3) . . ?
C83 O6 K1 122.3(2) . . ?
C83 O6 C82 111.7(4) . . ?
C86 O7 K1 120.0(3) . . ?
C87 O7 K1 110.9(2) . . ?
C87 O7 C86 112.8(3) . . ?
C88 O8 K1 121.6(2) . . ?
C88 O8 C89 111.3(3) . . ?
C89 O8 K1 120.83(19) . . ?
C73 N1 K1 109.1(2) . . ?
C73 N1 C79 112.7(4) . . ?
C73 N1 C85 111.8(4) . . ?
C79 N1 K1 107.2(3) . . ?
C79 N1 C85 108.7(4) . . ?
C85 N1 K1 107.1(2) . . ?
C78 N2 K1 104.1(2) . . ?
C84 N2 K1 109.3(3) . . ?
C84 N2 C78 110.9(3) . . ?
C84 N2 C90 112.3(3) . . ?
C90 N2 K1 109.1(2) . . ?
C90 N2 C78 110.8(3) . . ?
N1 C73 H73A 108.4 . . ?
N1 C73 H73B 108.4 . . ?
N1 C73 C74 115.5(4) . . ?
H73A C73 H73B 107.5 . . ?
C74 C73 H73A 108.4 . . ?
C74 C73 H73B 108.4 . . ?
K1 C74 H74A 159.5 . . ?
K1 C74 H74B 75.6 . . ?
O3 C74 K1 51.5(2) . . ?
O3 C74 C73 109.3(4) . . ?
O3 C74 H74A 109.8 . . ?
O3 C74 H74B 109.8 . . ?
C73 C74 K1 86.7(3) . . ?
C73 C74 H74A 109.8 . . ?
C73 C74 H74B 109.8 . . ?
H74A C74 H74B 108.3 . . ?
O3 C75 H75B 109.8 . . ?
O3 C75 H75A 109.8 . . ?
O3 C75 C76 109.6(4) . . ?
H75B C75 H75A 108.2 . . ?
C76 C75 H75B 109.8 . . ?
C76 C75 H75A 109.8 . . ?
O4 C76 C75 110.8(4) . . ?
O4 C76 H76A 109.5 . . ?
O4 C76 H76B 109.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 108.1 . . ?
O4 C77 H77A 109.5 . . ?
O4 C77 H77B 109.5 . . ?
O4 C77 C78 110.6(3) . . ?
H77A C77 H77B 108.1 . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
N2 C78 C77 114.6(3) . . ?
N2 C78 H78A 108.6 . . ?
N2 C78 H78B 108.6 . . ?
C77 C78 H78A 108.6 . . ?
C77 C78 H78B 108.6 . . ?
H78A C78 H78B 107.6 . . ?
N1 C79 H79A 108.1 . . ?
N1 C79 H79B 108.1 . . ?
H79A C79 H79B 107.3 . . ?
C80 C79 N1 116.6(6) . . ?
C80 C79 H79A 108.1 . . ?
C80 C79 H79B 108.1 . . ?
O5 C80 H80A 108.9 . . ?
O5 C80 H80B 108.9 . . ?
C79 C80 O5 113.3(6) . . ?
C79 C80 H80A 108.9 . . ?
C79 C80 H80B 108.9 . . ?
H80A C80 H80B 107.7 . . ?
K1 C81 H81A 154.9 . . ?
K1 C81 H81B 86.8 . . ?
O5 C81 K1 45.5(3) . . ?
O5 C81 H81A 109.5 . . ?
O5 C81 H81B 109.5 . . ?
O5 C81 C82 110.8(5) . . ?
H81A C81 H81B 108.1 . . ?
C82 C81 K1 83.0(3) . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
O6 C82 C81 109.3(5) . . ?
O6 C82 H82A 109.8 . . ?
O6 C82 H82B 109.8 . . ?
C81 C82 H82A 109.8 . . ?
C81 C82 H82B 109.8 . . ?
H82A C82 H82B 108.3 . . ?
O6 C83 H83A 109.5 . . ?
O6 C83 H83B 109.5 . . ?
O6 C83 C84 110.9(3) . . ?
H83A C83 H83B 108.1 . . ?
C84 C83 H83A 109.5 . . ?
C84 C83 H83B 109.5 . . ?
N2 C84 C83 114.3(4) . . ?
N2 C84 H84A 108.7 . . ?
N2 C84 H84B 108.7 . . ?
C83 C84 H84A 108.7 . . ?
C83 C84 H84B 108.7 . . ?
H84A C84 H84B 107.6 . . ?
N1 C85 H85A 108.8 . . ?
N1 C85 H85B 108.8 . . ?
H85A C85 H85B 107.7 . . ?
C86 C85 N1 113.8(4) . . ?
C86 C85 H85A 108.8 . . ?
C86 C85 H85B 108.8 . . ?
O7 C86 C85 111.0(4) . . ?
O7 C86 H86A 109.4 . . ?
O7 C86 H86B 109.4 . . ?
C85 C86 H86A 109.4 . . ?
C85 C86 H86B 109.4 . . ?
H86A C86 H86B 108.0 . . ?
O7 C87 H87A 109.4 . . ?
O7 C87 H87B 109.4 . . ?
O7 C87 C88 111.0(4) . . ?
H87A C87 H87B 108.0 . . ?
C88 C87 H87A 109.4 . . ?
C88 C87 H87B 109.4 . . ?
O8 C88 C87 109.1(4) . . ?
O8 C88 H88A 109.9 . . ?
O8 C88 H88B 109.9 . . ?
C87 C88 H88A 109.9 . . ?
C87 C88 H88B 109.9 . . ?
H88A C88 H88B 108.3 . . ?
O8 C89 H89A 110.1 . . ?
O8 C89 H89B 110.1 . . ?
O8 C89 C90 108.2(3) . . ?
H89A C89 H89B 108.4 . . ?
C90 C89 H89A 110.1 . . ?
C90 C89 H89B 110.1 . . ?
N2 C90 C89 112.4(3) . . ?
N2 C90 H90A 109.1 . . ?
N2 C90 H90B 109.1 . . ?
C89 C90 H90A 109.1 . . ?
C89 C90 H90B 109.1 . . ?
H90A C90 H90B 107.9 . . ?
O2A P1A H1A 106.8 . . ?
O2A P1A O1 118.7(3) . . ?
O2A P1A C1 109.9(2) . . ?
O1 P1A H1A 106.8 . . ?
O1 P1A C1 107.1(2) . . ?
C1 P1A H1A 106.8 . . ?
O2B P1B H1B 104.2 . . ?
O2B P1B C1 106.6(4) . . ?
O1 P1B H1B 104.2 . . ?
O1 P1B O2B 124.4(5) . . ?
O1 P1B C1 111.1(2) . . ?
C1 P1B H1B 104.2 . . ?
C2 C1 P1A 121.60(19) . . ?
C2 C1 P1B 120.8(2) . . ?
C2 C1 C12 116.7(2) . . ?
C12 C1 P1A 121.7(2) . . ?
C12 C1 P1B 122.4(3) . . ?
C1 C2 C3 129.5(2) . . ?
C6 C2 C1 121.48(19) . . ?
C6 C2 C3 109.04(19) . . ?
C2 C3 C4 101.36(17) . . ?
C17 C3 C2 115.82(17) . . ?
C17 C3 C4 109.43(18) . . ?
C17 C3 C36 100.67(17) . . ?
C36 C3 C2 123.38(19) . . ?
C36 C3 C4 105.49(18) . . ?
C3 C4 H4A 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
C5 C4 C3 108.44(17) . . ?
C5 C4 H4A 110.0 . . ?
C5 C4 H4B 110.0 . . ?
C6 C5 C4 100.67(18) . . ?
C6 C5 C13 112.8(2) . . ?
C6 C5 C14 111.6(2) . . ?
C13 C5 C4 112.9(2) . . ?
C14 C5 C4 110.4(2) . . ?
C14 C5 C13 108.4(2) . . ?
C2 C6 C5 114.08(19) . . ?
C7 C6 C2 120.7(2) . . ?
C7 C6 C5 125.2(2) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 C6 118.9(2) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 C9 125.2(2) . . ?
C7 C8 C12 121.3(2) . . ?
C12 C8 C9 113.5(2) . . ?
C8 C9 C10 100.83(19) . . ?
C8 C9 C15 111.7(2) . . ?
C8 C9 C16 112.0(2) . . ?
C10 C9 C16 110.7(2) . . ?
C15 C9 C10 113.3(2) . . ?
C15 C9 C16 108.4(2) . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
C9 C10 C11 108.46(19) . . ?
H10A C10 H10B 108.4 . . ?
C11 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
C12 C11 C10 101.05(18) . . ?
C12 C11 C64 116.93(19) . . ?
C45 C11 C10 106.17(19) . . ?
C45 C11 C12 122.13(18) . . ?
C45 C11 C64 100.45(19) . . ?
C64 C11 C10 109.53(18) . . ?
C1 C12 C11 129.3(2) . . ?
C8 C12 C1 120.9(2) . . ?
C8 C12 C11 109.76(18) . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C14 H14A 109.5 . . ?
C5 C14 H14B 109.5 . . ?
C5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C16 H16A 109.5 . . ?
C9 C16 H16B 109.5 . . ?
C9 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C3 130.4(2) . . ?
C18 C17 C26 119.5(2) . . ?
C26 C17 C3 110.03(19) . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.4(2) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C20 117.6(2) . . ?
C24 C19 C18 119.1(2) . . ?
C24 C19 C20 123.3(2) . . ?
C19 C20 C21 112.7(3) . . ?
C19 C20 C37 111.3(5) . . ?
C21 C20 C37 105.1(4) . . ?
C38 C20 C19 111.1(6) . . ?
C38 C20 C21 109.4(5) . . ?
C38 C20 C37 107.0(7) . . ?
C21A C20 C19 105.4(5) . . ?
C21A C20 C38A 108.3(8) . . ?
C38A C20 C19 107.6(10) . . ?
C37A C20 C19 108.1(7) . . ?
C37A C20 C21A 114.1(8) . . ?
C37A C20 C38A 112.9(11) . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 C20 111.1(5) . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C21 C22 C23 112.8(4) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C24 C23 C22 109.9(3) . . ?
C24 C23 C39 110.6(4) . . ?
C24 C23 C39A 106.9(4) . . ?
C39 C23 C22 106.3(5) . . ?
C40 C23 C22 103.8(7) . . ?
C40 C23 C24 112.0(8) . . ?
C40 C23 C39 113.8(8) . . ?
C22A C23 C24 109.6(5) . . ?
C22A C23 C39A 106.4(7) . . ?
C22A C23 C40A 119.7(12) . . ?
C40A C23 C24 108.8(12) . . ?
C40A C23 C39A 104.6(10) . . ?
C19 C24 C23 122.4(2) . . ?
C19 C24 C25 119.1(2) . . ?
C25 C24 C23 118.4(2) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.1(2) . . ?
C26 C25 H25 119.4 . . ?
C17 C26 C27 108.12(19) . . ?
C25 C26 C17 119.6(2) . . ?
C25 C26 C27 132.3(2) . . ?
C28 C27 C26 131.6(2) . . ?
C28 C27 C36 119.9(2) . . ?
C36 C27 C26 108.43(19) . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.0(2) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 C30 118.5(2) . . ?
C28 C29 C34 118.7(2) . . ?
C34 C29 C30 122.8(2) . . ?
C29 C30 C44 111.0(4) . . ?
C29 C30 C31A 108.3(3) . . ?
C29 C30 C43A 107.2(8) . . ?
C31 C30 C29 110.7(3) . . ?
C31 C30 C44 104.1(5) . . ?
C43 C30 C29 110.7(5) . . ?
C43 C30 C31 112.6(5) . . ?
C43 C30 C44 107.6(6) . . ?
C43A C30 C31A 104.7(6) . . ?
C44A C30 C29 111.0(8) . . ?
C44A C30 C31A 113.3(7) . . ?
C44A C30 C43A 112.0(9) . . ?
C30 C31 H31A 109.1 . . ?
C30 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 C30 112.5(6) . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C31 C32 H32A 108.2 . . ?
C31 C32 H32B 108.2 . . ?
C31 C32 C33 116.5(6) . . ?
H32A C32 H32B 107.3 . . ?
C33 C32 H32A 108.2 . . ?
C33 C32 H32B 108.2 . . ?
C34 C33 C32 109.6(3) . . ?
C34 C33 C42 108.1(3) . . ?
C34 C33 C42A 109.3(5) . . ?
C41 C33 C32 106.1(5) . . ?
C41 C33 C34 111.5(5) . . ?
C41 C33 C42 111.9(6) . . ?
C42 C33 C32 109.7(5) . . ?
C32A C33 C34 110.4(4) . . ?
C32A C33 C41A 113.4(7) . . ?
C32A C33 C42A 109.2(6) . . ?
C41A C33 C34 108.5(8) . . ?
C41A C33 C42A 105.8(7) . . ?
C29 C34 C33 122.6(2) . . ?
C35 C34 C29 119.6(2) . . ?
C35 C34 C33 117.8(2) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 120.9(2) . . ?
C36 C35 H35 119.5 . . ?
C27 C36 C3 110.32(19) . . ?
C35 C36 C3 129.3(2) . . ?
C35 C36 C27 119.8(2) . . ?
C20 C37 H37A 109.5 . . ?
C20 C37 H37B 109.5 . . ?
C20 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C20 C38 H38A 109.5 . . ?
C20 C38 H38B 109.5 . . ?
C20 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C23 C39 H39A 109.5 . . ?
C23 C39 H39B 109.5 . . ?
C23 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C23 C40 H40A 109.5 . . ?
C23 C40 H40B 109.5 . . ?
C23 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C33 C41 H41A 109.5 . . ?
C33 C41 H41B 109.5 . . ?
C33 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C33 C42 H42A 109.5 . . ?
C33 C42 H42B 109.5 . . ?
C33 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C30 C43 H43A 109.5 . . ?
C30 C43 H43B 109.5 . . ?
C30 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C30 C44 H44A 109.5 . . ?
C30 C44 H44B 109.5 . . ?
C30 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C11 129.7(2) . . ?
C46 C45 C54 120.1(2) . . ?
C54 C45 C11 110.0(2) . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.4(2) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 C48 118.4(3) . . ?
C52 C47 C46 119.1(2) . . ?
C52 C47 C48 122.4(3) . . ?
C47 C48 C49 107.9(4) . . ?
C47 C48 C65 110.7(3) . . ?
C47 C48 C66 112.1(8) . . ?
C47 C48 C65A 109.8(6) . . ?
C47 C48 C66A 105.8(12) . . ?
C65 C48 C49 108.8(4) . . ?
C66 C48 C49 107.9(8) . . ?
C66 C48 C65 109.3(6) . . ?
C66A C48 C65A 101.3(13) . . ?
C49A C48 C47 116.7(7) . . ?
C49A C48 C65A 112.0(8) . . ?
C49A C48 C66A 109.9(15) . . ?
C48 C49 H49A 109.1 . . ?
C48 C49 H49B 109.1 . . ?
H49A C49 H49B 107.9 . . ?
C50 C49 C48 112.3(5) . . ?
C50 C49 H49A 109.1 . . ?
C50 C49 H49B 109.1 . . ?
C49 C50 H50A 110.5 . . ?
C49 C50 H50B 110.5 . . ?
H50A C50 H50B 108.7 . . ?
C51 C50 C49 106.3(5) . . ?
C51 C50 H50A 110.5 . . ?
C51 C50 H50B 110.5 . . ?
C50 C51 C52 112.5(4) . . ?
C50 C51 C67 105.6(4) . . ?
C50 C51 C68 110.8(8) . . ?
C52 C51 C67 107.3(5) . . ?
C52 C51 C50A 107.2(7) . . ?
C68 C51 C52 108.7(7) . . ?
C68 C51 C67 112.0(8) . . ?
C68A C51 C52 113.6(8) . . ?
C68A C51 C50A 106.5(11) . . ?
C68A C51 C67A 114.5(9) . . ?
C67A C51 C52 108.9(7) . . ?
C67A C51 C50A 105.7(10) . . ?
C47 C52 C51 122.8(3) . . ?
C53 C52 C47 119.5(2) . . ?
C53 C52 C51 117.7(3) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.7(3) . . ?
C54 C53 H53 119.7 . . ?
C45 C54 C55 109.1(2) . . ?
C53 C54 C45 120.0(2) . . ?
C53 C54 C55 131.0(2) . . ?
C56 C55 C54 131.6(2) . . ?
C56 C55 C64 120.0(2) . . ?
C64 C55 C54 108.4(2) . . ?
C55 C56 H56 119.3 . . ?
C55 C56 C57 121.5(2) . . ?
C57 C56 H56 119.3 . . ?
C56 C57 C58 118.8(2) . . ?
C56 C57 C62 118.6(2) . . ?
C62 C57 C58 122.6(2) . . ?
C57 C58 C71 110.1(3) . . ?
C57 C58 C59A 107.9(4) . . ?
C59 C58 C57 112.7(3) . . ?
C59 C58 C71 108.3(4) . . ?
C72 C58 C57 113.0(7) . . ?
C72 C58 C59 118.8(9) . . ?
C72 C58 C71 91.6(7) . . ?
C72A C58 C57 105.9(10) . . ?
C72A C58 C59A 86.8(12) . . ?
C71A C58 C57 107.4(5) . . ?
C71A C58 C59A 108.4(7) . . ?
C71A C58 C72A 136.5(10) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 C60 110.8(4) . . ?
H59A C59 H59B 108.1 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C59 C60 H60A 108.9 . . ?
C59 C60 H60B 108.9 . . ?
C59 C60 C61 113.3(4) . . ?
H60A C60 H60B 107.7 . . ?
C61 C60 H60A 108.9 . . ?
C61 C60 H60B 108.9 . . ?
C62 C61 C60 109.9(3) . . ?
C62 C61 C69A 111.0(5) . . ?
C62 C61 C70A 108.9(8) . . ?
C69 C61 C60 108.0(4) . . ?
C69 C61 C62 107.5(4) . . ?
C70 C61 C60 108.4(5) . . ?
C70 C61 C62 111.2(5) . . ?
C70 C61 C69 111.9(6) . . ?
C60A C61 C62 113.6(5) . . ?
C60A C61 C69A 105.4(8) . . ?
C60A C61 C70A 114.4(9) . . ?
C70A C61 C69A 103.0(9) . . ?
C57 C62 C61 122.4(2) . . ?
C57 C62 C63 119.1(2) . . ?
C63 C62 C61 118.4(2) . . ?
C62 C63 H63 119.3 . . ?
C64 C63 C62 121.4(2) . . ?
C64 C63 H63 119.3 . . ?
C55 C64 C11 109.7(2) . . ?
C63 C64 C11 131.3(2) . . ?
C63 C64 C55 119.0(2) . . ?
C48 C65 H65A 109.5 . . ?
C48 C65 H65B 109.5 . . ?
C48 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C48 C66 H66A 109.5 . . ?
C48 C66 H66B 109.5 . . ?
C48 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C51 C67 H67A 109.5 . . ?
C51 C67 H67B 109.5 . . ?
C51 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C51 C68 H68A 109.5 . . ?
C51 C68 H68B 109.5 . . ?
C51 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C61 C69 H69A 109.5 . . ?
C61 C69 H69B 109.5 . . ?
C61 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C61 C70 H70A 109.5 . . ?
C61 C70 H70B 109.5 . . ?
C61 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C58 C71 H71A 109.5 . . ?
C58 C71 H71B 109.5 . . ?
C58 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C58 C72 H72A 109.5 . . ?
C58 C72 H72B 109.5 . . ?
C58 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C33 C32A H32C 110.1 . . ?
C33 C32A H32D 110.1 . . ?
C33 C32A C31A 108.1(7) . . ?
H32C C32A H32D 108.4 . . ?
C31A C32A H32C 110.1 . . ?
C31A C32A H32D 110.1 . . ?
C33 C41A H41D 109.5 . . ?
C33 C41A H41E 109.5 . . ?
C33 C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C33 C42A H42D 109.5 . . ?
C33 C42A H42E 109.5 . . ?
C33 C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C30 C31A H31C 109.6 . . ?
C30 C31A H31D 109.6 . . ?
C32A C31A C30 110.4(6) . . ?
C32A C31A H31C 109.6 . . ?
C32A C31A H31D 109.6 . . ?
H31C C31A H31D 108.1 . . ?
C30 C43A H43D 109.5 . . ?
C30 C43A H43E 109.5 . . ?
C30 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C30 C44A H44D 109.5 . . ?
C30 C44A H44E 109.5 . . ?
C30 C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C20 C21A H21C 108.8 . . ?
C20 C21A H21D 108.8 . . ?
H21C C21A H21D 107.7 . . ?
C22A C21A C20 113.7(9) . . ?
C22A C21A H21C 108.8 . . ?
C22A C21A H21D 108.8 . . ?
C20 C38A H38D 109.5 . . ?
C20 C38A H38E 109.5 . . ?
C20 C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C20 C37A H37D 109.5 . . ?
C20 C37A H37E 109.5 . . ?
C20 C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C23 C22A C21A 108.3(9) . . ?
C23 C22A H22C 110.0 . . ?
C23 C22A H22D 110.0 . . ?
C21A C22A H22C 110.0 . . ?
C21A C22A H22D 110.0 . . ?
H22C C22A H22D 108.4 . . ?
C23 C39A H39D 109.5 . . ?
C23 C39A H39E 109.5 . . ?
C23 C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C23 C40A H40D 109.5 . . ?
C23 C40A H40E 109.5 . . ?
C23 C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C48 C65A H65D 109.5 . . ?
C48 C65A H65E 109.5 . . ?
C48 C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C48 C66A H66D 109.5 . . ?
C48 C66A H66E 109.5 . . ?
C48 C66A H66F 109.5 . . ?
H66D C66A H66E 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C48 C49A H49C 108.4 . . ?
C48 C49A H49D 108.4 . . ?
H49C C49A H49D 107.4 . . ?
C50A C49A C48 115.6(11) . . ?
C50A C49A H49C 108.4 . . ?
C50A C49A H49D 108.4 . . ?
C51 C50A H50C 105.4 . . ?
C51 C50A H50D 105.4 . . ?
C49A C50A C51 127.8(13) . . ?
C49A C50A H50C 105.4 . . ?
C49A C50A H50D 105.4 . . ?
H50C C50A H50D 106.0 . . ?
C51 C68A H68D 109.5 . . ?
C51 C68A H68E 109.5 . . ?
C51 C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C51 C67A H67D 109.5 . . ?
C51 C67A H67E 109.5 . . ?
C51 C67A H67F 109.5 . . ?
H67D C67A H67E 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
C61 C60A H60C 110.0 . . ?
C61 C60A H60D 110.0 . . ?
C61 C60A C59A 108.4(9) . . ?
H60C C60A H60D 108.4 . . ?
C59A C60A H60C 110.0 . . ?
C59A C60A H60D 110.0 . . ?
C61 C69A H69D 109.5 . . ?
C61 C69A H69E 109.5 . . ?
C61 C69A H69F 109.5 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
C61 C70A H70D 109.5 . . ?
C61 C70A H70E 109.5 . . ?
C61 C70A H70F 109.5 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C58 C59A H59C 108.4 . . ?
C58 C59A H59D 108.4 . . ?
C60A C59A C58 115.5(9) . . ?
C60A C59A H59C 108.4 . . ?
C60A C59A H59D 108.4 . . ?
H59C C59A H59D 107.5 . . ?
C58 C72A H72D 109.5 . . ?
C58 C72A H72E 109.5 . . ?
C58 C72A H72F 109.5 . . ?
H72D C72A H72E 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
C58 C71A H71D 109.5 . . ?
C58 C71A H71E 109.5 . . ?
C58 C71A H71F 109.5 . . ?
H71D C71A H71E 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
H84C C84A H84D 107.5 . . ?
N2A C84A H84C 108.5 . . ?
N2A C84A H84D 108.5 . . ?
N2A C84A C83A 115.2(12) . . ?
C83A C84A H84C 108.5 . . ?
C83A C84A H84D 108.5 . . ?
C88A O8A K1 120.5(8) . . ?
C88A O8A C89A 112.7(10) . . ?
C89A O8A K1 124.9(7) . . ?
C76A O4A K1 100.7(10) . . ?
C77A O4A K1 119.1(8) . . ?
C77A O4A C76A 110.9(12) . . ?
C82A O6A K1 111.7(10) . . ?
C82A O6A C83A 112.1(11) . . ?
C83A O6A K1 114.4(9) . . ?
C80A O5A K1 112.2(7) . . ?
C81A O5A K1 125.5(8) . . ?
C81A O5A C80A 111.5(10) . . ?
C86A O7A K1 113.6(8) . . ?
C86A O7A C87A 112.5(12) . . ?
C87A O7A K1 101.8(10) . . ?
C74A O3A K1 116.8(9) . . ?
C75A O3A K1 113.0(9) . . ?
C75A O3A C74A 113.2(12) . . ?
C84A N2A K1 109.8(8) . . ?
C84A N2A C78A 115.4(12) . . ?
C84A N2A C90A 110.9(11) . . ?
C78A N2A K1 103.2(9) . . ?
C78A N2A C90A 111.4(11) . . ?
C90A N2A K1 105.4(8) . . ?
C79A N1A K1 108.6(8) . . ?
C79A N1A C73A 111.7(12) . . ?
C79A N1A C85A 110.0(12) . . ?
C73A N1A K1 107.8(8) . . ?
C85A N1A K1 106.6(8) . . ?
C85A N1A C73A 111.9(12) . . ?
O3A C74A H74C 109.3 . . ?
O3A C74A H74D 109.3 . . ?
O3A C74A C73A 111.5(13) . . ?
H74C C74A H74D 108.0 . . ?
C73A C74A H74C 109.3 . . ?
C73A C74A H74D 109.3 . . ?
O8A C88A H88C 108.8 . . ?
O8A C88A H88D 108.8 . . ?
O8A C88A C87A 113.7(11) . . ?
H88C C88A H88D 107.7 . . ?
C87A C88A H88C 108.8 . . ?
C87A C88A H88D 108.8 . . ?
O8A C89A H89C 109.9 . . ?
O8A C89A H89D 109.9 . . ?
O8A C89A C90A 108.9(11) . . ?
H89C C89A H89D 108.3 . . ?
C90A C89A H89C 109.9 . . ?
C90A C89A H89D 109.9 . . ?
K1 C76A H76C 164.5 . . ?
K1 C76A H76D 75.4 . . ?
O4A C76A K1 54.9(8) . . ?
O4A C76A H76C 110.5 . . ?
O4A C76A H76D 110.5 . . ?
O4A C76A C75A 106.3(12) . . ?
H76C C76A H76D 108.7 . . ?
C75A C76A K1 80.9(8) . . ?
C75A C76A H76C 110.5 . . ?
C75A C76A H76D 110.5 . . ?
O4A C77A H77C 109.8 . . ?
O4A C77A H77D 109.8 . . ?
O4A C77A C78A 109.2(11) . . ?
H77C C77A H77D 108.3 . . ?
C78A C77A H77C 109.8 . . ?
C78A C77A H77D 109.8 . . ?
O6A C82A H82C 110.2 . . ?
O6A C82A H82D 110.2 . . ?
O6A C82A C81A 107.5(10) . . ?
H82C C82A H82D 108.5 . . ?
C81A C82A H82C 110.2 . . ?
C81A C82A H82D 110.2 . . ?
C84A C83A H83C 110.1 . . ?
C84A C83A H83D 110.1 . . ?
O6A C83A C84A 107.8(12) . . ?
O6A C83A H83C 110.1 . . ?
O6A C83A H83D 110.1 . . ?
H83C C83A H83D 108.5 . . ?
O5A C80A H80C 107.9 . . ?
O5A C80A H80D 107.9 . . ?
H80C C80A H80D 107.2 . . ?
C79A C80A O5A 117.6(13) . . ?
C79A C80A H80C 107.9 . . ?
C79A C80A H80D 107.9 . . ?
O5A C81A C82A 102.8(10) . . ?
O5A C81A H81C 111.2 . . ?
O5A C81A H81D 111.2 . . ?
C82A C81A H81C 111.2 . . ?
C82A C81A H81D 111.2 . . ?
H81C C81A H81D 109.1 . . ?
O7A C86A H86C 108.1 . . ?
O7A C86A H86D 108.1 . . ?
O7A C86A C85A 116.8(12) . . ?
H86C C86A H86D 107.3 . . ?
C85A C86A H86C 108.1 . . ?
C85A C86A H86D 108.1 . . ?
K1 C87A H87C 163.6 . . ?
K1 C87A H87D 77.2 . . ?
O7A C87A K1 54.1(7) . . ?
O7A C87A C88A 108.6(14) . . ?
O7A C87A H87C 110.0 . . ?
O7A C87A H87D 110.0 . . ?
C88A C87A K1 81.5(8) . . ?
C88A C87A H87C 110.0 . . ?
C88A C87A H87D 110.0 . . ?
H87C C87A H87D 108.3 . . ?
N1A C79A H79C 107.1 . . ?
N1A C79A H79D 107.1 . . ?
C80A C79A N1A 121.1(14) . . ?
C80A C79A H79C 107.1 . . ?
C80A C79A H79D 107.1 . . ?
H79C C79A H79D 106.8 . . ?
K1 C75A H75C 114.1 . . ?
K1 C75A H75D 136.1 . . ?
O3A C75A K1 45.8(7) . . ?
O3A C75A C76A 118.9(12) . . ?
O3A C75A H75C 107.6 . . ?
O3A C75A H75D 107.6 . . ?
C76A C75A K1 74.5(9) . . ?
C76A C75A H75C 107.6 . . ?
C76A C75A H75D 107.6 . . ?
H75C C75A H75D 107.0 . . ?
N2A C78A C77A 112.0(12) . . ?
N2A C78A H78C 109.2 . . ?
N2A C78A H78D 109.2 . . ?
C77A C78A H78C 109.2 . . ?
C77A C78A H78D 109.2 . . ?
H78C C78A H78D 107.9 . . ?
N2A C90A C89A 112.8(11) . . ?
N2A C90A H90C 109.0 . . ?
N2A C90A H90D 109.0 . . ?
C89A C90A H90C 109.0 . . ?
C89A C90A H90D 109.0 . . ?
H90C C90A H90D 107.8 . . ?
N1A C73A C74A 112.7(12) . . ?
N1A C73A H73C 109.0 . . ?
N1A C73A H73D 109.0 . . ?
C74A C73A H73C 109.0 . . ?
C74A C73A H73D 109.0 . . ?
H73C C73A H73D 107.8 . . ?
N1A C85A H85C 108.5 . . ?
N1A C85A H85D 108.5 . . ?
C86A C85A N1A 115.2(12) . . ?
C86A C85A H85C 108.5 . . ?
C86A C85A H85D 108.5 . . ?
H85C C85A H85D 107.5 . . ?

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
K1 O3 C74 C73 -69.2(4) . . . . ?
K1 O3 C75 C76 71.6(3) . . . . ?
K1 O4 C76 C75 8.5(5) . . . . ?
K1 O4 C77 C78 28.7(4) . . . . ?
K1 O5 C80 C79 -53.2(7) . . . . ?
K1 O5 C81 C82 -56.3(6) . . . . ?
K1 O6 C82 C81 -25.5(5) . . . . ?
K1 O6 C83 C84 25.5(4) . . . . ?
K1 O7 C86 C85 37.1(5) . . . . ?
K1 O7 C87 C88 -54.3(4) . . . . ?
K1 O8 C88 C87 -30.5(6) . . . . ?
K1 O8 C89 C90 40.3(4) . . . . ?
K1 N1 C73 C74 -21.4(5) . . . . ?
K1 N1 C79 C80 -39.3(7) . . . . ?
K1 N1 C85 C86 51.1(5) . . . . ?
K1 N2 C78 C77 56.2(4) . . . . ?
K1 N2 C84 C83 50.8(4) . . . . ?
K1 N2 C90 C89 49.5(3) . . . . ?
K1 C81 C82 O6 17.1(4) . . . . ?
K1 O8A C88A C87A 9(2) . . . . ?
K1 O8A C89A C90A -29.5(18) . . . . ?
K1 O4A C76A C75A -66.0(16) . . . . ?
K1 O4A C77A C78A -30.1(17) . . . . ?
K1 O6A C82A C81A 51.1(14) . . . . ?
K1 O6A C83A C84A -49.5(16) . . . . ?
K1 O5A C80A C79A -34(2) . . . . ?
K1 O5A C81A C82A 50.5(11) . . . . ?
K1 O7A C86A C85A -30(2) . . . . ?
K1 O7A C87A C88A -64.0(18) . . . . ?
K1 O3A C74A C73A -47.3(18) . . . . ?
K1 O3A C75A C76A 16(2) . . . . ?
K1 N2A C78A C77A -63.3(15) . . . . ?
K1 N2A C90A C89A -54.2(15) . . . . ?
K1 N1A C79A C80A -40(2) . . . . ?
K1 N1A C73A C74A -43.4(18) . . . . ?
K1 N1A C85A C86A -51.3(16) . . . . ?
K1 C76A C75A O3A -11.7(18) . . . . ?
O3 C75 C76 O4 -58.6(5) . . . . ?
O4 C77 C78 N2 -60.5(5) . . . . ?
O5 C81 C82 O6 53.9(7) . . . . ?
O6 C83 C84 N2 -52.2(5) . . . . ?
O7 C87 C88 O8 56.5(6) . . . . ?
O8 C89 C90 N2 -60.2(4) . . . . ?
N1 C73 C74 K1 17.1(4) . . . . ?
N1 C73 C74 O3 64.2(5) . . . . ?
N1 C79 C80 O5 65.2(8) . . . . ?
N1 C85 C86 O7 -61.2(6) . . . . ?
C73 N1 C79 C80 80.7(7) . . . . ?
C73 N1 C85 C86 -68.4(5) . . . . ?
C74 O3 C75 C76 -177.7(4) . . . . ?
C75 O3 C74 K1 -105.9(3) . . . . ?
C75 O3 C74 C73 -175.1(3) . . . . ?
C76 O4 C77 C78 175.3(4) . . . . ?
C77 O4 C76 C75 -138.4(4) . . . . ?
C78 N2 C84 C83 -63.5(5) . . . . ?
C78 N2 C90 C89 163.5(3) . . . . ?
C79 N1 C73 C74 -140.4(5) . . . . ?
C79 N1 C85 C86 166.6(4) . . . . ?
C80 O5 C81 K1 -136.3(6) . . . . ?
C80 O5 C81 C82 167.3(5) . . . . ?
C81 O5 C80 C79 84.0(8) . . . . ?
C82 O6 C83 C84 177.3(4) . . . . ?
C83 O6 C82 C81 -178.1(4) . . . . ?
C84 N2 C78 C77 173.7(4) . . . . ?
C84 N2 C90 C89 -71.9(4) . . . . ?
C85 N1 C73 C74 96.8(5) . . . . ?
C85 N1 C79 C80 -154.7(6) . . . . ?
C86 O7 C87 C88 167.9(4) . . . . ?
C87 O7 C86 C85 170.6(4) . . . . ?
C88 O8 C89 C90 -167.0(4) . . . . ?
C89 O8 C88 C87 176.9(4) . . . . ?
C90 N2 C78 C77 -60.9(4) . . . . ?
C90 N2 C84 C83 172.0(3) . . . . ?
P1A C1 C2 C3 -2.2(3) . . . . ?
P1A C1 C2 C6 179.8(2) . . . . ?
P1A C1 C12 C8 179.8(2) . . . . ?
P1A C1 C12 C11 0.9(4) . . . . ?
O2A P1A C1 C2 144.7(2) . . . . ?
O2A P1A C1 C12 -35.3(3) . . . . ?
P1B C1 C2 C3 -4.2(4) . . . . ?
P1B C1 C2 C6 177.8(2) . . . . ?
P1B C1 C12 C8 -178.2(2) . . . . ?
P1B C1 C12 C11 2.9(4) . . . . ?
O2B P1B C1 C2 53.4(4) . . . . ?
O2B P1B C1 C12 -128.8(4) . . . . ?
O1 P1A C1 C2 -84.9(3) . . . . ?
O1 P1A C1 C12 95.0(3) . . . . ?
O1 P1B C1 C2 -85.0(4) . . . . ?
O1 P1B C1 C12 92.9(4) . . . . ?
C1 C2 C3 C4 163.5(2) . . . . ?
C1 C2 C3 C17 -78.2(3) . . . . ?
C1 C2 C3 C36 46.2(3) . . . . ?
C1 C2 C6 C5 -176.9(2) . . . . ?
C1 C2 C6 C7 1.1(3) . . . . ?
C2 C1 C12 C8 -0.2(3) . . . . ?
C2 C1 C12 C11 -179.1(2) . . . . ?
C2 C3 C4 C5 25.5(2) . . . . ?
C2 C3 C17 C18 -34.1(3) . . . . ?
C2 C3 C17 C26 150.3(2) . . . . ?
C2 C3 C36 C27 -145.8(2) . . . . ?
C2 C3 C36 C35 42.3(4) . . . . ?
C2 C6 C7 C8 -1.6(4) . . . . ?
C3 C2 C6 C5 4.7(3) . . . . ?
C3 C2 C6 C7 -177.3(2) . . . . ?
C3 C4 C5 C6 -22.7(2) . . . . ?
C3 C4 C5 C13 97.8(2) . . . . ?
C3 C4 C5 C14 -140.7(2) . . . . ?
C3 C17 C18 C19 -170.0(2) . . . . ?
C3 C17 C26 C25 170.8(2) . . . . ?
C3 C17 C26 C27 -9.8(3) . . . . ?
C4 C3 C17 C18 79.7(3) . . . . ?
C4 C3 C17 C26 -96.0(2) . . . . ?
C4 C3 C36 C27 98.9(2) . . . . ?
C4 C3 C36 C35 -73.0(3) . . . . ?
C4 C5 C6 C2 11.3(3) . . . . ?
C4 C5 C6 C7 -166.6(2) . . . . ?
C5 C6 C7 C8 176.2(2) . . . . ?
C6 C2 C3 C4 -18.3(2) . . . . ?
C6 C2 C3 C17 100.0(2) . . . . ?
C6 C2 C3 C36 -135.5(2) . . . . ?
C6 C7 C8 C9 -177.4(2) . . . . ?
C6 C7 C8 C12 1.2(4) . . . . ?
C7 C8 C9 C10 165.4(2) . . . . ?
C7 C8 C9 C15 -74.0(3) . . . . ?
C7 C8 C9 C16 47.7(4) . . . . ?
C7 C8 C12 C1 -0.3(4) . . . . ?
C7 C8 C12 C11 178.8(2) . . . . ?
C8 C9 C10 C11 23.5(3) . . . . ?
C9 C8 C12 C1 178.4(2) . . . . ?
C9 C8 C12 C11 -2.5(3) . . . . ?
C9 C10 C11 C12 -25.1(2) . . . . ?
C9 C10 C11 C45 -153.5(2) . . . . ?
C9 C10 C11 C64 98.9(2) . . . . ?
C10 C11 C12 C1 -164.4(2) . . . . ?
C10 C11 C12 C8 16.6(2) . . . . ?
C10 C11 C45 C46 74.4(3) . . . . ?
C10 C11 C45 C54 -99.3(2) . . . . ?
C10 C11 C64 C55 96.3(2) . . . . ?
C10 C11 C64 C63 -81.3(3) . . . . ?
C11 C45 C46 C47 -173.1(2) . . . . ?
C11 C45 C54 C53 171.7(2) . . . . ?
C11 C45 C54 C55 -9.6(3) . . . . ?
C12 C1 C2 C3 177.9(2) . . . . ?
C12 C1 C2 C6 -0.2(3) . . . . ?
C12 C8 C9 C10 -13.3(3) . . . . ?
C12 C8 C9 C15 107.3(3) . . . . ?
C12 C8 C9 C16 -131.0(2) . . . . ?
C12 C11 C45 C46 -40.3(4) . . . . ?
C12 C11 C45 C54 146.0(2) . . . . ?
C12 C11 C64 C55 -149.6(2) . . . . ?
C12 C11 C64 C63 32.8(3) . . . . ?
C13 C5 C6 C2 -109.3(2) . . . . ?
C13 C5 C6 C7 72.8(3) . . . . ?
C14 C5 C6 C2 128.4(2) . . . . ?
C14 C5 C6 C7 -49.5(3) . . . . ?
C15 C9 C10 C11 -95.9(2) . . . . ?
C16 C9 C10 C11 142.1(2) . . . . ?
C17 C3 C4 C5 -97.3(2) . . . . ?
C17 C3 C36 C27 -14.9(2) . . . . ?
C17 C3 C36 C35 173.2(2) . . . . ?
C17 C18 C19 C20 178.6(2) . . . . ?
C17 C18 C19 C24 -1.4(4) . . . . ?
C17 C26 C27 C28 179.5(2) . . . . ?
C17 C26 C27 C36 -0.1(3) . . . . ?
C18 C17 C26 C25 -5.4(3) . . . . ?
C18 C17 C26 C27 174.0(2) . . . . ?
C18 C19 C20 C21 -163.8(3) . . . . ?
C18 C19 C20 C37 -46.1(5) . . . . ?
C18 C19 C20 C38 73.1(5) . . . . ?
C18 C19 C20 C21A 167.8(6) . . . . ?
C18 C19 C20 C38A 52.4(8) . . . . ?
C18 C19 C20 C37A -69.9(7) . . . . ?
C18 C19 C24 C23 176.1(2) . . . . ?
C18 C19 C24 C25 -2.5(4) . . . . ?
C19 C20 C21 C22 -44.1(6) . . . . ?
C19 C20 C21A C22A 50.1(11) . . . . ?
C19 C24 C25 C26 2.4(4) . . . . ?
C20 C19 C24 C23 -3.9(4) . . . . ?
C20 C19 C24 C25 177.5(2) . . . . ?
C20 C21 C22 C23 61.5(7) . . . . ?
C20 C21A C22A C23 -73.9(13) . . . . ?
C21 C22 C23 C24 -47.0(6) . . . . ?
C21 C22 C23 C39 72.7(7) . . . . ?
C21 C22 C23 C40 -167.0(9) . . . . ?
C22 C23 C24 C19 18.3(5) . . . . ?
C22 C23 C24 C25 -163.1(3) . . . . ?
C23 C24 C25 C26 -176.2(2) . . . . ?
C24 C19 C20 C21 16.2(4) . . . . ?
C24 C19 C20 C37 133.9(4) . . . . ?
C24 C19 C20 C38 -107.0(5) . . . . ?
C24 C19 C20 C21A -12.2(6) . . . . ?
C24 C19 C20 C38A -127.7(8) . . . . ?
C24 C19 C20 C37A 110.1(7) . . . . ?
C24 C23 C22A C21A 50.5(11) . . . . ?
C24 C25 C26 C17 1.5(4) . . . . ?
C24 C25 C26 C27 -177.7(2) . . . . ?
C25 C26 C27 C28 -1.2(4) . . . . ?
C25 C26 C27 C36 179.1(3) . . . . ?
C26 C17 C18 C19 5.4(3) . . . . ?
C26 C27 C28 C29 178.1(2) . . . . ?
C26 C27 C36 C3 10.0(3) . . . . ?
C26 C27 C36 C35 -177.2(2) . . . . ?
C27 C28 C29 C30 177.2(2) . . . . ?
C27 C28 C29 C34 -0.7(4) . . . . ?
C28 C27 C36 C3 -169.6(2) . . . . ?
C28 C27 C36 C35 3.1(4) . . . . ?
C28 C29 C30 C31 161.8(4) . . . . ?
C28 C29 C30 C43 -72.7(5) . . . . ?
C28 C29 C30 C44 46.7(5) . . . . ?
C28 C29 C30 C31A -166.2(4) . . . . ?
C28 C29 C30 C43A -53.7(6) . . . . ?
C28 C29 C30 C44A 68.8(6) . . . . ?
C28 C29 C34 C33 -175.2(2) . . . . ?
C28 C29 C34 C35 2.9(4) . . . . ?
C29 C30 C31 C32 45.1(7) . . . . ?
C29 C30 C31A C32A -49.7(8) . . . . ?
C29 C34 C35 C36 -2.2(4) . . . . ?
C30 C29 C34 C33 7.0(4) . . . . ?
C30 C29 C34 C35 -174.9(2) . . . . ?
C30 C31 C32 C33 -60.1(9) . . . . ?
C31 C32 C33 C34 42.9(8) . . . . ?
C31 C32 C33 C41 163.4(8) . . . . ?
C31 C32 C33 C42 -75.6(8) . . . . ?
C32 C33 C34 C29 -16.1(5) . . . . ?
C32 C33 C34 C35 165.8(4) . . . . ?
C33 C34 C35 C36 176.0(2) . . . . ?
C33 C32A C31A C30 72.2(9) . . . . ?
C34 C29 C30 C31 -20.4(5) . . . . ?
C34 C29 C30 C43 105.1(5) . . . . ?
C34 C29 C30 C44 -135.5(4) . . . . ?
C34 C29 C30 C31A 11.6(5) . . . . ?
C34 C29 C30 C43A 124.1(6) . . . . ?
C34 C29 C30 C44A -113.3(6) . . . . ?
C34 C33 C32A C31A -50.3(8) . . . . ?
C34 C35 C36 C3 170.3(2) . . . . ?
C34 C35 C36 C27 -0.9(4) . . . . ?
C36 C3 C4 C5 155.14(19) . . . . ?
C36 C3 C17 C18 -169.5(2) . . . . ?
C36 C3 C17 C26 14.8(2) . . . . ?
C36 C27 C28 C29 -2.3(4) . . . . ?
C37 C20 C21 C22 -165.4(6) . . . . ?
C38 C20 C21 C22 80.0(8) . . . . ?
C39 C23 C24 C19 -98.7(5) . . . . ?
C39 C23 C24 C25 79.9(5) . . . . ?
C40 C23 C24 C19 133.3(7) . . . . ?
C40 C23 C24 C25 -48.2(7) . . . . ?
C41 C33 C34 C29 -133.2(5) . . . . ?
C41 C33 C34 C35 48.6(5) . . . . ?
C42 C33 C34 C29 103.4(5) . . . . ?
C42 C33 C34 C35 -74.8(5) . . . . ?
C43 C30 C31 C32 -79.3(8) . . . . ?
C44 C30 C31 C32 164.5(7) . . . . ?
C45 C11 C12 C1 -47.2(3) . . . . ?
C45 C11 C12 C8 133.9(2) . . . . ?
C45 C11 C64 C55 -15.1(2) . . . . ?
C45 C11 C64 C63 167.3(2) . . . . ?
C45 C46 C47 C48 -174.2(2) . . . . ?
C45 C46 C47 C52 3.5(4) . . . . ?
C45 C54 C55 C56 -178.1(2) . . . . ?
C45 C54 C55 C64 -0.6(3) . . . . ?
C46 C45 C54 C53 -2.6(4) . . . . ?
C46 C45 C54 C55 176.0(2) . . . . ?
C46 C47 C48 C49 167.0(3) . . . . ?
C46 C47 C48 C65 -74.0(4) . . . . ?
C46 C47 C48 C66 48.3(7) . . . . ?
C46 C47 C48 C65A -43.1(9) . . . . ?
C46 C47 C48 C66A 65.5(13) . . . . ?
C46 C47 C48 C49A -172.0(8) . . . . ?
C46 C47 C52 C51 173.6(3) . . . . ?
C46 C47 C52 C53 -4.4(4) . . . . ?
C47 C48 C49 C50 50.2(5) . . . . ?
C47 C48 C49A C50A -20.8(18) . . . . ?
C47 C52 C53 C54 1.9(4) . . . . ?
C48 C47 C52 C51 -8.9(4) . . . . ?
C48 C47 C52 C53 173.1(2) . . . . ?
C48 C49 C50 C51 -70.4(7) . . . . ?
C48 C49A C50A C51 33(3) . . . . ?
C49 C50 C51 C52 47.4(6) . . . . ?
C49 C50 C51 C67 164.1(6) . . . . ?
C49 C50 C51 C68 -74.5(9) . . . . ?
C50 C51 C52 C47 -11.0(6) . . . . ?
C50 C51 C52 C53 167.0(4) . . . . ?
C51 C52 C53 C54 -176.2(3) . . . . ?
C52 C47 C48 C49 -10.5(4) . . . . ?
C52 C47 C48 C65 108.5(4) . . . . ?
C52 C47 C48 C66 -129.2(7) . . . . ?
C52 C47 C48 C65A 139.3(8) . . . . ?
C52 C47 C48 C66A -112.1(13) . . . . ?
C52 C47 C48 C49A 10.5(8) . . . . ?
C52 C51 C50A C49A -29(2) . . . . ?
C52 C53 C54 C45 1.6(4) . . . . ?
C52 C53 C54 C55 -176.7(3) . . . . ?
C53 C54 C55 C56 0.4(5) . . . . ?
C53 C54 C55 C64 177.9(3) . . . . ?
C54 C45 C46 C47 0.1(4) . . . . ?
C54 C55 C56 C57 174.6(2) . . . . ?
C54 C55 C64 C11 10.5(3) . . . . ?
C54 C55 C64 C63 -171.6(2) . . . . ?
C55 C56 C57 C58 177.5(2) . . . . ?
C55 C56 C57 C62 -2.7(4) . . . . ?
C56 C55 C64 C11 -171.7(2) . . . . ?
C56 C55 C64 C63 6.2(3) . . . . ?
C56 C57 C58 C59 -167.4(3) . . . . ?
C56 C57 C58 C71 -46.4(5) . . . . ?
C56 C57 C58 C72 54.4(7) . . . . ?
C56 C57 C58 C59A 164.5(6) . . . . ?
C56 C57 C58 C72A 72.8(10) . . . . ?
C56 C57 C58 C71A -78.8(7) . . . . ?
C56 C57 C62 C61 -175.8(2) . . . . ?
C56 C57 C62 C63 4.3(3) . . . . ?
C57 C58 C59 C60 -45.0(6) . . . . ?
C57 C58 C59A C60A 45.3(10) . . . . ?
C57 C62 C63 C64 -0.7(3) . . . . ?
C58 C57 C62 C61 3.9(4) . . . . ?
C58 C57 C62 C63 -175.9(2) . . . . ?
C58 C59 C60 C61 63.5(7) . . . . ?
C59 C60 C61 C62 -44.8(6) . . . . ?
C59 C60 C61 C69 72.2(7) . . . . ?
C59 C60 C61 C70 -166.5(7) . . . . ?
C60 C61 C62 C57 11.6(4) . . . . ?
C60 C61 C62 C63 -168.5(3) . . . . ?
C61 C62 C63 C64 179.5(2) . . . . ?
C61 C60A C59A C58 -64.0(13) . . . . ?
C62 C57 C58 C59 12.9(4) . . . . ?
C62 C57 C58 C71 133.9(5) . . . . ?
C62 C57 C58 C72 -125.3(7) . . . . ?
C62 C57 C58 C59A -15.2(6) . . . . ?
C62 C57 C58 C72A -107.0(10) . . . . ?
C62 C57 C58 C71A 101.4(7) . . . . ?
C62 C61 C60A C59A 47.9(11) . . . . ?
C62 C63 C64 C11 172.8(2) . . . . ?
C62 C63 C64 C55 -4.6(3) . . . . ?
C64 C11 C12 C1 76.8(3) . . . . ?
C64 C11 C12 C8 -102.1(2) . . . . ?
C64 C11 C45 C46 -171.6(2) . . . . ?
C64 C11 C45 C54 14.8(2) . . . . ?
C64 C55 C56 C57 -2.6(4) . . . . ?
C65 C48 C49 C50 -69.9(6) . . . . ?
C66 C48 C49 C50 171.6(8) . . . . ?
C67 C51 C52 C47 -126.7(4) . . . . ?
C67 C51 C52 C53 51.3(5) . . . . ?
C68 C51 C52 C47 112.0(8) . . . . ?
C68 C51 C52 C53 -69.9(9) . . . . ?
C69 C61 C62 C57 -105.6(4) . . . . ?
C69 C61 C62 C63 74.2(4) . . . . ?
C70 C61 C62 C57 131.6(5) . . . . ?
C70 C61 C62 C63 -48.6(5) . . . . ?
C71 C58 C59 C60 -167.0(6) . . . . ?
C72 C58 C59 C60 90.6(7) . . . . ?
C32A C33 C34 C29 13.2(6) . . . . ?
C32A C33 C34 C35 -164.9(5) . . . . ?
C41A C33 C34 C29 -111.7(5) . . . . ?
C41A C33 C34 C35 70.2(5) . . . . ?
C41A C33 C32A C31A 71.8(10) . . . . ?
C42A C33 C34 C29 133.4(5) . . . . ?
C42A C33 C34 C35 -44.8(6) . . . . ?
C42A C33 C32A C31A -170.4(8) . . . . ?
C43A C30 C31A C32A -163.8(10) . . . . ?
C44A C30 C31A C32A 73.9(11) . . . . ?
C38A C20 C21A C22A 165.0(14) . . . . ?
C37A C20 C21A C22A -68.3(13) . . . . ?
C22A C23 C24 C19 -15.7(7) . . . . ?
C22A C23 C24 C25 162.9(6) . . . . ?
C39A C23 C24 C19 -130.6(5) . . . . ?
C39A C23 C24 C25 48.0(6) . . . . ?
C39A C23 C22A C21A 165.8(9) . . . . ?
C40A C23 C24 C19 116.9(10) . . . . ?
C40A C23 C24 C25 -64.6(10) . . . . ?
C40A C23 C22A C21A -76.1(15) . . . . ?
C65A C48 C49A C50A -148.6(17) . . . . ?
C66A C48 C49A C50A 100(2) . . . . ?
C50A C51 C52 C47 15.1(8) . . . . ?
C50A C51 C52 C53 -166.8(8) . . . . ?
C68A C51 C52 C47 132.4(8) . . . . ?
C68A C51 C52 C53 -49.6(9) . . . . ?
C68A C51 C50A C49A -151.2(18) . . . . ?
C67A C51 C52 C47 -98.8(9) . . . . ?
C67A C51 C52 C53 79.3(9) . . . . ?
C67A C51 C50A C49A 87(2) . . . . ?
C60A C61 C62 C57 -21.1(7) . . . . ?
C60A C61 C62 C63 158.7(7) . . . . ?
C69A C61 C62 C57 -139.7(7) . . . . ?
C69A C61 C62 C63 40.2(8) . . . . ?
C69A C61 C60A C59A 169.6(10) . . . . ?
C70A C61 C62 C57 107.7(7) . . . . ?
C70A C61 C62 C63 -72.5(7) . . . . ?
C70A C61 C60A C59A -78.0(12) . . . . ?
C72A C58 C59A C60A 151.0(12) . . . . ?
C71A C58 C59A C60A -70.7(12) . . . . ?
C84A N2A C78A C77A 56.5(19) . . . . ?
C84A N2A C90A C89A -173.0(14) . . . . ?
O8A C88A C87A K1 -5.9(15) . . . . ?
O8A C88A C87A O7A 41(3) . . . . ?
O8A C89A C90A N2A 57.8(19) . . . . ?
O4A C76A C75A K1 49.2(12) . . . . ?
O4A C76A C75A O3A 38(3) . . . . ?
O4A C77A C78A N2A 66.8(19) . . . . ?
O6A C82A C81A O5A -65.6(15) . . . . ?
O5A C80A C79A N1A 53(3) . . . . ?
O7A C86A C85A N1A 59(2) . . . . ?
O3A C74A C73A N1A 63(2) . . . . ?
N2A C84A C83A O6A 69.2(19) . . . . ?
C74A O3A C75A K1 135.6(19) . . . . ?
C74A O3A C75A C76A 151.3(19) . . . . ?
C88A O8A C89A C90A 166.4(15) . . . . ?
C89A O8A C88A C87A 173.7(18) . . . . ?
C76A O4A C77A C78A 86.0(18) . . . . ?
C77A O4A C76A K1 -127.0(13) . . . . ?
C77A O4A C76A C75A 166.9(15) . . . . ?
C82A O6A C83A C84A -177.9(14) . . . . ?
C83A C84A N2A K1 -48.6(15) . . . . ?
C83A C84A N2A C78A -164.7(13) . . . . ?
C83A C84A N2A C90A 67.5(17) . . . . ?
C83A O6A C82A C81A -179.1(14) . . . . ?
C80A O5A C81A C82A -168.3(12) . . . . ?
C81A O5A C80A C79A 179.9(17) . . . . ?
C86A O7A C87A K1 -122.0(12) . . . . ?
C86A O7A C87A C88A 174.0(14) . . . . ?
C87A O7A C86A C85A 85(2) . . . . ?
C79A N1A C73A C74A -162.6(15) . . . . ?
C79A N1A C85A C86A 66.3(18) . . . . ?
C75A O3A C74A C73A 178.9(16) . . . . ?
C78A N2A C90A C89A 57.0(19) . . . . ?
C90A N2A C78A C77A -175.9(13) . . . . ?
C73A N1A C79A C80A 79(2) . . . . ?
C73A N1A C85A C86A -168.9(14) . . . . ?
C85A N1A C79A C80A -155.9(17) . . . . ?
C85A N1A C73A C74A 73.6(19) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.950
_oxdiff_exptl_absorpt_empirical_full_min 0.839
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_6
_database_code_depnum_ccdc_archive 'CCDC 2537506'
loop_
_audit_author_name
_audit_author_address
'John S. Wenger'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2026-04-20 deposited with the CCDC.	2026-04-29 downloaded from the CCDC.
;
_audit_creation_date             2026-04-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C91 H126 K N2 O8 P'
_chemical_formula_sum            'C91 H126 K N2 O8 P'
_chemical_formula_weight         1446.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C91 H89 P1 O8 K1'
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'
K K 0.3868 1.0657 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.7892(3)
_cell_length_b                   21.8360(5)
_cell_length_c                   27.0927(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.020(2)
_cell_angle_gamma                90
_cell_volume                     8727.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18930
_cell_measurement_temperature    149.9(3)
_cell_measurement_theta_max      76.1400
_cell_measurement_theta_min      3.7090
_cell_oxdiff_angle_alpha         90.056(2)
_cell_oxdiff_angle_beta          94.090(3)
_cell_oxdiff_angle_gamma         89.972(2)
_cell_oxdiff_length_a            14.7876(5)
_cell_oxdiff_length_b            21.8377(6)
_cell_oxdiff_length_c            27.0958(9)
_cell_oxdiff_measurement_reflns_used 18932
_cell_oxdiff_volume              8727.7(4)
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.760
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3136
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 1 2 0.0360
2 -1 -2 0.0360
0 2 -1 0.1005
-1 1 1 0.0554
0 -1 0 0.0895
0 1 0 0.0996
1 0 -1 0.0294
-1 0 1 0.0275
0 -2 -1 0.1191
-1 -2 -1 0.1256
0 1 1 0.1466
0 1 -1 0.0951
0 -1 2 0.0895
-1 0 2 0.0554
1 0 -2 0.0612
-1 2 -2 0.1043
-1 -1 -2 0.1403
0 0 1 0.1160
2 -1 2 0.0852
0 0 -1 0.1158
-1 0 -2 0.1207
1 2 -1 0.0801

_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9993 0.9970 2.0082 -0.0242 0.0361 -0.2375
1.9993 -0.9970 -2.0082 0.0242 -0.0361 0.2375
-0.0018 2.0010 -0.9990 -0.1227 0.0896 0.0079
-1.0000 0.9986 1.0045 -0.0453 0.0286 -0.1243
0.0006 -1.0002 -0.0007 0.0664 -0.0211 0.0111
-0.0006 1.0002 0.0007 -0.0664 0.0211 -0.0111
0.9994 0.0016 -1.0037 -0.0211 -0.0075 0.1132
-0.9994 -0.0016 1.0037 0.0211 0.0075 -0.1132
0.0007 -1.9996 -1.0019 0.1429 0.0053 0.0521
-0.9992 -2.0005 -0.9987 0.1741 0.0602 -0.0310
-0.0001 0.9995 1.0012 -0.0765 -0.0263 -0.0411
-0.0011 1.0008 -0.9997 -0.0563 0.0685 0.0190
0.0017 -1.0015 2.0002 0.0462 -0.1159 -0.0490
-0.9988 -0.0022 2.0042 0.0110 -0.0399 -0.1432
0.9988 0.0022 -2.0042 -0.0110 0.0399 0.1432
-1.0022 2.0008 -1.9962 -0.0815 0.1919 -0.0452
-1.0003 -0.9997 -1.9984 0.1178 0.1287 -0.0120
0.0005 -0.0007 1.0005 -0.0101 -0.0474 -0.0300
2.0014 -0.9997 1.9937 -0.0161 -0.2257 0.1173
-0.0005 0.0007 -1.0005 0.0101 0.0474 0.0300
-1.0009 0.0005 -1.9977 0.0514 0.1498 -0.0231
0.9981 2.0019 -1.0023 -0.1539 0.0347 0.0911

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            52306
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.280
_diffrn_reflns_theta_min         3.616
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  26.00   1.00    8.00    --  -41.77  37.00 -90.00   44
  2  ω     -4.00  32.00   1.00    8.00    --  -41.77  19.00  60.00   36
  3  ω     -5.00  34.00   1.00    8.00    --  -41.77  19.00-150.00   39
  4  ω     -3.00  29.00   1.00    8.00    --  -41.77  19.00 120.00   32
  5  ω     31.00  63.00   1.00    8.00    --   41.77-125.00  90.00   32
  6  ω     60.00  88.00   1.00    8.00    --   41.77-125.00-150.00   28
  7  ω     34.00  80.00   1.00    8.00    --   41.77 -99.00 -30.00   46
  8  ω    100.00 136.00   1.00   32.00    --  111.00 125.00-150.00   36
  9  ω     45.00  72.00   1.00   32.00    --  111.00 -45.00 -90.00   27
 10  ω     69.00  99.00   1.00   32.00    --  111.00 -94.00-150.00   30
 11  ω     38.00  64.00   1.00   32.00    --  111.00 -94.00-150.00   26
 12  ω     40.00  66.00   1.00   32.00    --  111.00 -45.00-180.00   26
 13  ω     43.00  75.00   1.00   32.00    --  111.00-125.00-180.00   32
 14  ω     67.00 106.00   1.00   32.00    --  111.00 -94.00  60.00   39
 15  ω     40.00  66.00   1.00   32.00    --  111.00 -45.00-120.00   26
 16  ω     41.00  83.00   1.00   32.00    --  111.00 -61.00  30.00   42
 17  ω     90.00 172.00   1.00   32.00    --  111.00  45.00   0.00   82
 18  ω     66.00  91.00   1.00   32.00    --  111.00 -61.00-180.00   25
 19  ω     40.00  65.00   1.00   32.00    --  111.00 -45.00 -30.00   25
 20  ω     43.00  68.00   1.00   32.00    --  111.00 -61.00 120.00   25
 21  ω     36.00 106.00   1.00   32.00    --  111.00 -94.00-180.00   70
 22  ω     76.00 107.00   1.00   32.00    --  111.00 -94.00 120.00   31
 23  ω     87.00 178.00   1.00   32.00    --  111.00  45.00 -90.00   91
 24  ω     -2.00  23.00   1.00    8.00    --   34.00  90.00 -77.05   25
 25  ω      4.00  29.00   1.00    8.00    --   38.00  86.00 163.65   25
 26  ω      4.00  30.00   1.00    8.00    --   38.00  85.00  32.75   26
 27  ω   -115.00 -84.00   1.00    8.00    --  -41.77 -37.00  30.00   31
 28  ω    -97.00 -54.00   1.00    8.00    --  -41.77 -37.00 -60.00   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0311702000
_diffrn_orient_matrix_UB_12      -0.0664214000
_diffrn_orient_matrix_UB_13      -0.0101142000
_diffrn_orient_matrix_UB_21      -0.0550868000
_diffrn_orient_matrix_UB_22      0.0210818000
_diffrn_orient_matrix_UB_23      -0.0473563000
_diffrn_orient_matrix_UB_31      0.0830800000
_diffrn_orient_matrix_UB_32      -0.0109789000
_diffrn_orient_matrix_UB_33      -0.0300773000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13848
_reflns_number_total             17997
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1159
_refine_ls_number_reflns         17997
_refine_ls_number_restraints     758
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0655
_refine_ls_restrained_S_all      1.026
_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)+(0.1248P)²+3.9389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1908
_refine_ls_wR_factor_ref         0.2083
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H1-P1
 1.22 with sigma of 0.02
 C61-C60 \\sim C61-C60A
 with sigma of 0.02
 C61-C70 \\sim C61-C70A
 with sigma of 0.02
 C61-C69 \\sim C61-C69A
 with sigma of 0.02
 C59-C60 \\sim C59-C60A
 with sigma of 0.02
 C58-C59 \\sim C58-C59A
 with sigma of 0.02
 C58-C71 \\sim C58-C71A
 with sigma of 0.02
 C58-C72 \\sim C58-C72A
 with sigma of 0.02
 C59-C60 \\sim C59A-C60
 with sigma of 0.02
 C59-C60A \\sim C59A-C60A
 with sigma of 0.02
 C51-C67 \\sim C51-C67A
 with sigma of 0.02
 C51-C68 \\sim C51-C68A
 with sigma of 0.02
 C51-C50 \\sim C51-C50A
 with sigma of 0.02
 C49-C50 \\sim C49-C50A
 with sigma of 0.02
 C48-C49 \\sim C48-C49A
 with sigma of 0.02
 C48-C65 \\sim C48-C65A
 with sigma of 0.02
 C48-C66 \\sim C48-C66A
 with sigma of 0.02
 C49-C50 \\sim C49A-C50
 with sigma of 0.02
 C49-C50A \\sim C49A-C50A
 with sigma of 0.02
 C23-C39 \\sim C23-C39A
 with sigma of 0.02
 C23-C40 \\sim C23-C40A
 with sigma of 0.02
 C23-C22 \\sim C23-C22A
 with sigma of 0.02
 C21-C22 \\sim C21-C22A
 with sigma of 0.02
 C33-C41 \\sim C33-C41A
 with sigma of 0.02
 C33-C32 \\sim C33-C32A
 with sigma of 0.02
 C33-C42 \\sim C33-C42A
 with sigma of 0.02
 C31-C32 \\sim C31-C32A
 with sigma of 0.02
 C30-C31 \\sim C30-C31A
 with sigma of 0.02
 C30-C43 \\sim C30-C43A
 with sigma of 0.02
 C30-C44 \\sim C30-C44A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32
 with sigma of 0.02
 C31-C32A \\sim C31A-C32A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C62 \\sim C61 \\sim C70 \\sim C70A \\sim C69 \\sim C69A \\sim C60A \\sim C60
\\sim C59A \\sim C59 \\sim C58 \\sim C71 \\sim C71A \\sim C72 \\sim C72A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C40A \\sim C40 \\sim C23 \\sim C39 \\sim C39A \\sim C22 \\sim C22A \\sim C21
\\sim C20 \\sim C38 \\sim C37: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 2A
C34 \\sim C33 \\sim C42A \\sim C42 \\sim C41A \\sim C41 \\sim C32A \\sim C32
\\sim C31A \\sim C31 \\sim C30 \\sim C44 \\sim C44A \\sim C43 \\sim C43A \\sim
C29: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.4 within 2A
4. Rigid body (RIGU) restrains
 C62, C61, C70, C70A, C69, C69A, C60A, C60, C59A, C59, C58, C71, C71A, C72, C72A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C40A, C40, C23, C39, C39A, C22, C22A, C21, C20, C38, C37
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C34, C33, C42A, C42, C41A, C41, C32A, C32, C31A, C31, C30, C44, C44A, C43,
 C43A, C29
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C60A)=Sof(H60C)=Sof(H60D)=Sof(C70A)=Sof(H70D)=Sof(H70E)=Sof(H70F)=
 Sof(C69A)=Sof(H69D)=Sof(H69E)=Sof(H69F)=Sof(C59A)=Sof(H59C)=Sof(H59D)=
 Sof(C71A)=Sof(H71D)=Sof(H71E)=Sof(H71F)=Sof(C72A)=Sof(H72D)=Sof(H72E)=
 Sof(H72F)=1-FVAR(1)
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(C71)=Sof(H71A)=
 Sof(H71B)=Sof(H71C)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=Sof(C70)=Sof(H70A)=
 Sof(H70B)=Sof(H70C)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=FVAR(1)
 Sof(C50A)=Sof(H50C)=Sof(H50D)=Sof(C68A)=Sof(H68D)=Sof(H68E)=Sof(H68F)=
 Sof(C67A)=Sof(H67D)=Sof(H67E)=Sof(H67F)=Sof(C49A)=Sof(H49C)=Sof(H49D)=
 Sof(C66A)=Sof(H66D)=Sof(H66E)=Sof(H66F)=Sof(C65A)=Sof(H65D)=Sof(H65E)=
 Sof(H65F)=1-FVAR(2)
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C68)=
 Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(C50)=
 Sof(H50A)=Sof(H50B)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=FVAR(2)
 Sof(H21C)=Sof(H21D)=Sof(C22A)=Sof(H22C)=Sof(H22D)=Sof(C40A)=Sof(H40D)=
 Sof(H40E)=Sof(H40F)=Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=1-FVAR(3)
 Sof(H21A)=Sof(H21B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40)=Sof(H40A)=
 Sof(H40B)=Sof(H40C)=Sof(C22)=Sof(H22A)=Sof(H22B)=FVAR(3)
 Sof(C32A)=Sof(H32C)=Sof(H32D)=Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=
 Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C31A)=Sof(H31C)=Sof(H31D)=
 Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C43A)=Sof(H43D)=Sof(H43E)=
 Sof(H43F)=1-FVAR(4)
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C43)=
 Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C42)=Sof(H42A)=
 Sof(H42B)=Sof(H42C)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(4)
6.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C4(H4A,H4B), C77(H77A,H77B), C21(H21A,H21B), C21(H21C,H21D),
 C84(H84A,H84B), C83(H83A,H83B), C78(H78A,H78B), C90(H90A,H90B), C87(H87A,H87B),
  C88(H88A,H88B), C89(H89A,H89B), C82(H82A,H82B), C31(H31A,H31B), C81(H81A,
 H81B), C75(H75A,H75B), C74(H74B,H74A), C59(H59A,H59B), C73(H73A,H73B),
 C76(H76B,H76A), C80(H80A,H80B), C86(H86A,H86B), C32(H32A,H32B), C49(H49A,H49B),
  C60(H60A,H60B), C85(H85A,H85B), C79(H79A,H79B), C50(H50A,H50B), C22(H22A,
 H22B), C60A(H60C,H60D), C59A(H59C,H59D), C50A(H50C,H50D), C49A(H49C,H49D),
 C22A(H22C,H22D), C32A(H32C,H32D), C31A(H31C,H31D)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C18(H18), C46(H46), C35(H35), C28(H28), C53(H53), C56(H56), C63(H63),
 C25(H25)
6.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C16(H16A,H16B,H16C), C15(H15A,H15B,
 H15C), C38(H38A,H38B,H38C), C37(H37A,H37B,H37C), C41(H41A,H41B,H41C), C43(H43A,
 H43B,H43C), C67(H67A,H67B,H67C), C39(H39A,H39B,H39C), C42(H42A,H42B,H42C),
 C68(H68A,H68B,H68C), C65(H65A,H65B,H65C), C40(H40A,H40B,H40C), C66(H66A,H66B,
 H66C), C44(H44A,H44B,H44C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C70(H70A,
 H70B,H70C), C69(H69A,H69B,H69C), C70A(H70D,H70E,H70F), C69A(H69D,H69E,H69F),
 C71A(H71D,H71E,H71F), C72A(H72D,H72E,H72F), C68A(H68D,H68E,H68F), C67A(H67D,
 H67E,H67F), C66A(H66D,H66E,H66F), C65A(H65D,H65E,H65F), C40A(H40D,H40E,H40F),
 C39A(H39D,H39E,H39F), C41A(H41D,H41E,H41F), C42A(H42D,H42E,H42F), C44A(H44D,
 H44E,H44F), C43A(H43D,H43E,H43F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.48443(4) 0.86626(3) 0.73735(2) 0.04481(15) Uani 1 1 d . . . . .
P1 P 0.63859(4) 0.72617(3) 0.63866(2) 0.03894(15) Uani 1 1 d D . . . .
O6 O 0.50684(14) 0.99761(10) 0.74601(9) 0.0590(5) Uani 1 1 d . . . . .
O8 O 0.66568(13) 0.84725(10) 0.72887(9) 0.0591(5) Uani 1 1 d . . . . .
O1 O 0.47611(14) 0.66893(10) 0.65088(9) 0.0594(5) Uani 1 1 d . . . . .
O4 O 0.39912(15) 0.88508(10) 0.64484(8) 0.0604(5) Uani 1 1 d . . . . .
O7 O 0.57709(17) 0.79309(12) 0.80888(8) 0.0686(6) Uani 1 1 d . . . . .
C2 C 0.63359(13) 0.65384(9) 0.55244(7) 0.0272(4) Uani 1 1 d . . . . .
C1 C 0.65905(13) 0.65673(9) 0.60349(7) 0.0268(4) Uani 1 1 d . . . . .
O3 O 0.28659(16) 0.83023(12) 0.72072(9) 0.0687(6) Uani 1 1 d . . . . .
O5 O 0.38847(17) 0.93869(13) 0.80726(9) 0.0717(7) Uani 1 1 d . . . . .
C12 C 0.69997(13) 0.60415(9) 0.62533(7) 0.0268(4) Uani 1 1 d . . . . .
C45 C 0.79388(14) 0.63614(10) 0.70999(7) 0.0313(4) Uani 1 1 d . . . . .
N1 N 0.58602(17) 0.93735(11) 0.66376(9) 0.0506(5) Uani 1 1 d . . . . .
C7 C 0.68292(15) 0.54853(10) 0.54772(8) 0.0319(4) Uani 1 1 d . . . . .
H7 H 0.689040 0.511907 0.529325 0.038 Uiso 1 1 calc R U . . .
O2 O 0.50513(15) 0.75594(12) 0.69118(11) 0.0764(8) Uani 1 1 d . . . . .
C36 C 0.49102(14) 0.71922(10) 0.52251(7) 0.0316(4) Uani 1 1 d . . . . .
C6 C 0.64514(13) 0.60015(10) 0.52539(7) 0.0286(4) Uani 1 1 d . . . . .
C8 C 0.71173(14) 0.55099(10) 0.59734(7) 0.0302(4) Uani 1 1 d . . . . .
C3 C 0.59107(14) 0.70359(10) 0.51832(7) 0.0299(4) Uani 1 1 d . . . . .
C54 C 0.77202(15) 0.63533(10) 0.75959(8) 0.0335(4) Uani 1 1 d . . . . .
C18 C 0.72123(15) 0.78448(11) 0.51682(8) 0.0336(4) Uani 1 1 d . . . . .
H18 H 0.767145 0.755094 0.525182 0.040 Uiso 1 1 calc R U . . .
C5 C 0.61314(14) 0.60568(11) 0.47092(7) 0.0320(4) Uani 1 1 d . . . . .
C55 C 0.68742(15) 0.60088(10) 0.76242(8) 0.0333(4) Uani 1 1 d . . . . .
C11 C 0.73236(14) 0.59207(10) 0.67944(7) 0.0298(4) Uani 1 1 d . . . . .
C64 C 0.65770(15) 0.58148(10) 0.71476(8) 0.0328(4) Uani 1 1 d . . . . .
C17 C 0.63158(15) 0.76746(10) 0.51578(7) 0.0313(4) Uani 1 1 d . . . . .
C27 C 0.47496(15) 0.77981(11) 0.50719(8) 0.0349(5) Uani 1 1 d . . . . .
C46 C 0.86833(15) 0.66832(11) 0.69692(8) 0.0351(5) Uani 1 1 d . . . . .
H46 H 0.883175 0.668426 0.663364 0.042 Uiso 1 1 calc R U . . .
C19 C 0.74558(15) 0.84463(11) 0.50571(8) 0.0340(4) Uani 1 1 d . . . . .
C34 C 0.33075(15) 0.70434(11) 0.52939(8) 0.0366(5) Uani 1 1 d . U . . .
C35 C 0.42020(15) 0.68324(11) 0.53538(8) 0.0344(4) Uani 1 1 d . . . . .
H35 H 0.432112 0.643488 0.548532 0.041 Uiso 1 1 calc R U . . .
C28 C 0.38665(16) 0.80060(12) 0.49889(9) 0.0390(5) Uani 1 1 d . . . . .
H28 H 0.375646 0.840896 0.486674 0.047 Uiso 1 1 calc R U . . .
C52 C 0.90314(16) 0.69860(11) 0.78252(8) 0.0387(5) Uani 1 1 d . . . . .
C47 C 0.92320(15) 0.70125(11) 0.73247(9) 0.0371(5) Uani 1 1 d . . . . .
C9 C 0.75634(16) 0.49886(10) 0.62703(8) 0.0365(5) Uani 1 1 d . . . . .
C29 C 0.31342(15) 0.76261(12) 0.50838(9) 0.0389(5) Uani 1 1 d . U . . .
C26 C 0.56336(15) 0.81022(11) 0.50382(8) 0.0346(4) Uani 1 1 d . . . . .
C53 C 0.82748(16) 0.66534(11) 0.79526(8) 0.0371(5) Uani 1 1 d . . . . .
H53 H 0.813774 0.663244 0.828957 0.045 Uiso 1 1 calc R U . . .
C10 C 0.78895(16) 0.53148(11) 0.67515(8) 0.0359(5) Uani 1 1 d . . . . .
H10A H 0.854246 0.541321 0.674823 0.043 Uiso 1 1 calc R U . . .
H10B H 0.780322 0.504581 0.703855 0.043 Uiso 1 1 calc R U . . .
C20 C 0.84659(15) 0.86018(12) 0.50909(9) 0.0403(5) Uani 1 1 d . U . . .
C56 C 0.63619(17) 0.58692(12) 0.80200(8) 0.0399(5) Uani 1 1 d . . . . .
H56 H 0.657440 0.598553 0.834561 0.048 Uiso 1 1 calc R U . . .
C63 C 0.57389(16) 0.55463(12) 0.70637(8) 0.0388(5) Uani 1 1 d . . . . .
H63 H 0.552006 0.544939 0.673498 0.047 Uiso 1 1 calc R U . . .
C24 C 0.67721(16) 0.88738(11) 0.49184(9) 0.0397(5) Uani 1 1 d . . . . .
C57 C 0.55342(18) 0.55584(12) 0.79435(9) 0.0420(5) Uani 1 1 d . . . . .
C62 C 0.52009(16) 0.54132(12) 0.74594(9) 0.0405(5) Uani 1 1 d . U . . .
C4 C 0.60332(16) 0.67515(11) 0.46548(7) 0.0358(5) Uani 1 1 d . . . . .
H4A H 0.550025 0.685017 0.442713 0.043 Uiso 1 1 calc R U . . .
H4B H 0.657931 0.692511 0.451596 0.043 Uiso 1 1 calc R U . . .
C25 C 0.58638(16) 0.86943(11) 0.49164(9) 0.0402(5) Uani 1 1 d . . . . .
H25 H 0.539885 0.898308 0.483027 0.048 Uiso 1 1 calc R U . . .
C33 C 0.25595(16) 0.66336(12) 0.54758(10) 0.0439(5) Uani 1 1 d D U . . .
C14 C 0.68375(17) 0.58141(13) 0.43720(8) 0.0423(5) Uani 1 1 d . . . . .
H14A H 0.742520 0.600546 0.446257 0.063 Uiso 1 1 calc R U . . .
H14B H 0.664912 0.591236 0.402705 0.063 Uiso 1 1 calc R U . . .
H14C H 0.689051 0.536901 0.441026 0.063 Uiso 1 1 calc R U . . .
C91 C 0.52264(16) 0.71344(12) 0.66347(8) 0.0385(5) Uani 1 1 d . . . . .
C48 C 1.00116(17) 0.73965(13) 0.71409(10) 0.0455(6) Uani 1 1 d D . . . .
C51 C 0.96234(19) 0.73022(14) 0.82421(10) 0.0481(6) Uani 1 1 d D . . . .
C13 C 0.52355(17) 0.57170(13) 0.45894(9) 0.0447(6) Uani 1 1 d . . . . .
H13A H 0.532815 0.527695 0.464303 0.067 Uiso 1 1 calc R U . . .
H13B H 0.502658 0.579023 0.424315 0.067 Uiso 1 1 calc R U . . .
H13C H 0.477913 0.586662 0.480549 0.067 Uiso 1 1 calc R U . . .
C16 C 0.8366(2) 0.47198(14) 0.60192(10) 0.0529(7) Uani 1 1 d . . . . .
H16A H 0.814950 0.452517 0.570714 0.079 Uiso 1 1 calc R U . . .
H16B H 0.867164 0.441409 0.623708 0.079 Uiso 1 1 calc R U . . .
H16C H 0.879359 0.504760 0.595226 0.079 Uiso 1 1 calc R U . . .
N2 N 0.3757(2) 0.80237(16) 0.81246(11) 0.0705(8) Uani 1 1 d . . . . .
C15 C 0.6883(2) 0.44771(13) 0.63497(11) 0.0538(7) Uani 1 1 d . . . . .
H15A H 0.636963 0.464317 0.651622 0.081 Uiso 1 1 calc R U . . .
H15B H 0.717845 0.415488 0.655491 0.081 Uiso 1 1 calc R U . . .
H15C H 0.666607 0.430513 0.602893 0.081 Uiso 1 1 calc R U . . .
C23 C 0.69965(19) 0.95234(13) 0.47481(13) 0.0564(7) Uani 1 1 d D U . . .
C30 C 0.21611(17) 0.78408(15) 0.49322(11) 0.0521(6) Uani 1 1 d D U . . .
C58 C 0.5042(2) 0.53521(16) 0.83913(11) 0.0632(8) Uani 1 1 d D U . . .
C61 C 0.4264(2) 0.51319(18) 0.73385(12) 0.0635(8) Uani 1 1 d D U . . .
C77 C 0.4677(2) 0.88238(15) 0.61155(11) 0.0580(7) Uani 1 1 d . . . . .
H77A H 0.440340 0.880381 0.577168 0.070 Uiso 1 1 calc R U . . .
H77B H 0.504968 0.845191 0.617937 0.070 Uiso 1 1 calc R U . . .
C21 C 0.8622(2) 0.92715(15) 0.49803(16) 0.0669(9) Uani 1 1 d D U . . .
H21A H 0.915261 0.940410 0.519689 0.080 Uiso 0.523(8) 1 calc R U P A 5
H21B H 0.880328 0.929455 0.463599 0.080 Uiso 0.523(8) 1 calc R U P A 5
H21C H 0.861735 0.950018 0.529568 0.080 Uiso 0.477(8) 1 calc R U P A 6
H21D H 0.923749 0.931199 0.486247 0.080 Uiso 0.477(8) 1 calc R U P A 6
C84 C 0.6070(2) 0.99970(14) 0.68104(13) 0.0601(7) Uani 1 1 d . . . . .
H84A H 0.624543 1.024606 0.652707 0.072 Uiso 1 1 calc R U . . .
H84B H 0.659655 0.998206 0.705677 0.072 Uiso 1 1 calc R U . . .
C83 C 0.5294(2) 1.03050(14) 0.70395(14) 0.0610(8) Uani 1 1 d . . . . .
H83A H 0.546591 1.072917 0.713478 0.073 Uiso 1 1 calc R U . . .
H83B H 0.476285 1.032354 0.679641 0.073 Uiso 1 1 calc R U . . .
C78 C 0.5255(3) 0.93807(15) 0.61806(11) 0.0631(8) Uani 1 1 d . . . . .
H78A H 0.562850 0.941920 0.589272 0.076 Uiso 1 1 calc R U . . .
H78B H 0.485910 0.974584 0.618488 0.076 Uiso 1 1 calc R U . . .
C90 C 0.6682(2) 0.90343(16) 0.65476(14) 0.0658(8) Uani 1 1 d . . . . .
H90A H 0.706924 0.929226 0.634813 0.079 Uiso 1 1 calc R U . . .
H90B H 0.651364 0.866437 0.635091 0.079 Uiso 1 1 calc R U . . .
C87 C 0.6531(2) 0.76727(16) 0.78701(11) 0.0608(8) Uani 1 1 d . . . . .
H87A H 0.631305 0.739532 0.759814 0.073 Uiso 1 1 calc R U . . .
H87B H 0.688637 0.742545 0.812093 0.073 Uiso 1 1 calc R U . . .
C38 C 0.8945(2) 0.82107(17) 0.47155(15) 0.0681(9) Uani 1 1 d . U . . .
H38A H 0.866400 0.828324 0.438236 0.102 Uiso 1 1 calc R U . . .
H38B H 0.888979 0.777646 0.479961 0.102 Uiso 1 1 calc R U . . .
H38C H 0.958792 0.832328 0.472554 0.102 Uiso 1 1 calc R U . . .
C37 C 0.8879(2) 0.8453(2) 0.56069(13) 0.0714(10) Uani 1 1 d . U . . .
H37A H 0.953192 0.853701 0.562343 0.107 Uiso 1 1 calc R U . . .
H37B H 0.877926 0.801981 0.567935 0.107 Uiso 1 1 calc R U . . .
H37C H 0.859371 0.870725 0.585037 0.107 Uiso 1 1 calc R U . . .
C88 C 0.7126(2) 0.81449(16) 0.76724(14) 0.0663(9) Uani 1 1 d . . . . .
H88A H 0.733453 0.843015 0.794066 0.080 Uiso 1 1 calc R U . . .
H88B H 0.766581 0.794678 0.754614 0.080 Uiso 1 1 calc R U . . .
C41 C 0.2589(3) 0.6703(3) 0.60432(16) 0.0521(11) Uani 0.752(8) 1 d D U P B 6
H41A H 0.243775 0.712597 0.612716 0.078 Uiso 0.752(8) 1 calc R U P B 6
H41B H 0.319860 0.660492 0.618627 0.078 Uiso 0.752(8) 1 calc R U P B 6
H41C H 0.214909 0.642353 0.617677 0.078 Uiso 0.752(8) 1 calc R U P B 6
C89 C 0.7219(2) 0.88436(18) 0.70102(16) 0.0720(10) Uani 1 1 d . . . . .
H89A H 0.776223 0.861076 0.692688 0.086 Uiso 1 1 calc R U . . .
H89B H 0.742052 0.920884 0.720449 0.086 Uiso 1 1 calc R U . . .
C82 C 0.4392(3) 1.02874(17) 0.77132(17) 0.0785(11) Uani 1 1 d . . . . .
H82A H 0.382193 1.030549 0.749948 0.094 Uiso 1 1 calc R U . . .
H82B H 0.459210 1.071229 0.778745 0.094 Uiso 1 1 calc R U . . .
C31 C 0.1492(3) 0.7484(2) 0.5235(2) 0.0545(11) Uani 0.752(8) 1 d D U P B 6
H31A H 0.154526 0.763757 0.557971 0.065 Uiso 0.752(8) 1 calc R U P B 6
H31B H 0.086739 0.757061 0.509708 0.065 Uiso 0.752(8) 1 calc R U P B 6
C81 C 0.4230(3) 0.9964(2) 0.81814(16) 0.0857(13) Uani 1 1 d . . . . .
H81A H 0.480510 0.992806 0.838934 0.103 Uiso 1 1 calc R U . . .
H81B H 0.379492 1.019943 0.836824 0.103 Uiso 1 1 calc R U . . .
C75 C 0.2616(2) 0.8425(2) 0.67021(14) 0.0755(10) Uani 1 1 d . . . . .
H75A H 0.237902 0.884838 0.667459 0.091 Uiso 1 1 calc R U . . .
H75B H 0.211643 0.814505 0.659071 0.091 Uiso 1 1 calc R U . . .
C74 C 0.3091(2) 0.76738(18) 0.73076(15) 0.0697(9) Uani 1 1 d . . . . .
H74B H 0.367037 0.757086 0.716555 0.084 Uiso 1 1 calc R U . . .
H74A H 0.261227 0.740446 0.715304 0.084 Uiso 1 1 calc R U . . .
C59 C 0.4077(5) 0.5207(4) 0.8289(3) 0.0617(18) Uani 0.622(6) 1 d D U P C 1
H59A H 0.372285 0.559234 0.826213 0.074 Uiso 0.622(6) 1 calc R U P C 1
H59B H 0.385993 0.496624 0.856665 0.074 Uiso 0.622(6) 1 calc R U P C 1
C73 C 0.3174(3) 0.7573(2) 0.78584(16) 0.0768(10) Uani 1 1 d . . . . .
H73A H 0.256269 0.759034 0.798490 0.092 Uiso 1 1 calc R U . . .
H73B H 0.342209 0.715829 0.792729 0.092 Uiso 1 1 calc R U . . .
C76 C 0.3359(2) 0.83584(19) 0.63594(13) 0.0687(9) Uani 1 1 d . . . . .
H76B H 0.366952 0.796062 0.641690 0.082 Uiso 1 1 calc R U . . .
H76A H 0.310340 0.837026 0.601184 0.082 Uiso 1 1 calc R U . . .
C43 C 0.2022(3) 0.8513(2) 0.4990(2) 0.0560(11) Uani 0.752(8) 1 d D U P B 6
H43A H 0.138469 0.861363 0.490396 0.084 Uiso 0.752(8) 1 calc R U P B 6
H43B H 0.240614 0.873503 0.476994 0.084 Uiso 0.752(8) 1 calc R U P B 6
H43C H 0.218410 0.863151 0.533357 0.084 Uiso 0.752(8) 1 calc R U P B 6
C80 C 0.3669(3) 0.9061(2) 0.84987(14) 0.0836(12) Uani 1 1 d . . . . .
H80A H 0.327940 0.931626 0.869883 0.100 Uiso 1 1 calc R U . . .
H80B H 0.423114 0.896331 0.870347 0.100 Uiso 1 1 calc R U . . .
C86 C 0.5181(3) 0.7453(2) 0.82467(14) 0.0786(11) Uani 1 1 d . . . . .
H86A H 0.551895 0.718224 0.848776 0.094 Uiso 1 1 calc R U . . .
H86B H 0.495897 0.720254 0.795875 0.094 Uiso 1 1 calc R U . . .
C67 C 1.0180(7) 0.6829(5) 0.8543(4) 0.056(2) Uani 0.528(13) 1 d D . P D 3
H67A H 1.064586 0.665961 0.834206 0.085 Uiso 0.528(13) 1 calc R U P D 3
H67B H 0.978258 0.649912 0.864249 0.085 Uiso 0.528(13) 1 calc R U P D 3
H67C H 1.047166 0.702437 0.883886 0.085 Uiso 0.528(13) 1 calc R U P D 3
C32 C 0.1635(3) 0.6794(2) 0.5243(2) 0.0577(11) Uani 0.752(8) 1 d D U P B 6
H32A H 0.116445 0.659865 0.543309 0.069 Uiso 0.752(8) 1 calc R U P B 6
H32B H 0.157113 0.663355 0.490101 0.069 Uiso 0.752(8) 1 calc R U P B 6
C39 C 0.6366(7) 1.0006(5) 0.4949(3) 0.0529(17) Uani 0.523(8) 1 d D U P A 5
H39A H 0.640560 0.998823 0.531093 0.079 Uiso 0.523(8) 1 calc R U P A 5
H39B H 0.574047 0.992349 0.482178 0.079 Uiso 0.523(8) 1 calc R U P A 5
H39C H 0.654706 1.041336 0.484140 0.079 Uiso 0.523(8) 1 calc R U P A 5
C49 C 1.0668(5) 0.7561(4) 0.7584(3) 0.0491(18) Uani 0.528(13) 1 d D . P D 3
H49A H 1.102664 0.719335 0.768332 0.059 Uiso 0.528(13) 1 calc R U P D 3
H49B H 1.109468 0.787717 0.747896 0.059 Uiso 0.528(13) 1 calc R U P D 3
C60 C 0.3925(5) 0.4848(4) 0.7816(2) 0.0630(17) Uani 0.622(6) 1 d D U P C 1
H60A H 0.326627 0.477307 0.775803 0.076 Uiso 0.622(6) 1 calc R U P C 1
H60B H 0.422165 0.444460 0.786673 0.076 Uiso 0.622(6) 1 calc R U P C 1
C85 C 0.4403(3) 0.7737(3) 0.84788(14) 0.0898(13) Uani 1 1 d . . . . .
H85A H 0.408832 0.741827 0.866202 0.108 Uiso 1 1 calc R U . . .
H85B H 0.463553 0.804875 0.872099 0.108 Uiso 1 1 calc R U . . .
C42 C 0.2737(3) 0.59458(19) 0.5367(3) 0.0639(15) Uani 0.752(8) 1 d D U P B 6
H42A H 0.326320 0.580391 0.557606 0.096 Uiso 0.752(8) 1 calc R U P B 6
H42B H 0.285606 0.589618 0.501805 0.096 Uiso 0.752(8) 1 calc R U P B 6
H42C H 0.220333 0.570413 0.543874 0.096 Uiso 0.752(8) 1 calc R U P B 6
C79 C 0.3188(3) 0.8488(2) 0.83506(17) 0.0882(13) Uani 1 1 d . . . . .
H79A H 0.293630 0.830648 0.864644 0.106 Uiso 1 1 calc R U . . .
H79B H 0.267268 0.858996 0.811206 0.106 Uiso 1 1 calc R U . . .
C68 C 0.9002(6) 0.7635(5) 0.8606(3) 0.057(2) Uani 0.528(13) 1 d D . P D 3
H68A H 0.937695 0.789138 0.883580 0.085 Uiso 0.528(13) 1 calc R U P D 3
H68B H 0.868280 0.732855 0.879305 0.085 Uiso 0.528(13) 1 calc R U P D 3
H68C H 0.855965 0.789152 0.841613 0.085 Uiso 0.528(13) 1 calc R U P D 3
C65 C 1.0524(6) 0.7059(4) 0.6757(3) 0.055(2) Uani 0.528(13) 1 d D . P D 3
H65A H 1.104823 0.730357 0.667458 0.082 Uiso 0.528(13) 1 calc R U P D 3
H65B H 1.012254 0.699415 0.645850 0.082 Uiso 0.528(13) 1 calc R U P D 3
H65C H 1.073139 0.666268 0.689121 0.082 Uiso 0.528(13) 1 calc R U P D 3
C40 C 0.6951(6) 0.9582(4) 0.4206(3) 0.0614(17) Uani 0.523(8) 1 d D U P A 5
H40A H 0.633671 0.948251 0.407028 0.092 Uiso 0.523(8) 1 calc R U P A 5
H40B H 0.738439 0.929887 0.407110 0.092 Uiso 0.523(8) 1 calc R U P A 5
H40C H 0.710022 1.000268 0.411675 0.092 Uiso 0.523(8) 1 calc R U P A 5
C50 C 1.0208(6) 0.7798(4) 0.8029(2) 0.0509(18) Uani 0.528(13) 1 d D . P D 3
H50A H 0.982436 0.815504 0.793012 0.061 Uiso 0.528(13) 1 calc R U P D 3
H50B H 1.067334 0.793460 0.828585 0.061 Uiso 0.528(13) 1 calc R U P D 3
C66 C 0.9602(5) 0.7987(3) 0.6908(3) 0.0522(18) Uani 0.528(13) 1 d D . P D 3
H66A H 0.927277 0.820762 0.715429 0.078 Uiso 0.528(13) 1 calc R U P D 3
H66B H 0.918407 0.788130 0.662420 0.078 Uiso 0.528(13) 1 calc R U P D 3
H66C H 1.008916 0.824661 0.679785 0.078 Uiso 0.528(13) 1 calc R U P D 3
C44 C 0.1964(3) 0.7678(3) 0.43733(17) 0.0745(16) Uani 0.752(8) 1 d D U P B 6
H44A H 0.210682 0.724611 0.432032 0.112 Uiso 0.752(8) 1 calc R U P B 6
H44B H 0.234018 0.793500 0.417277 0.112 Uiso 0.752(8) 1 calc R U P B 6
H44C H 0.132280 0.775232 0.427641 0.112 Uiso 0.752(8) 1 calc R U P B 6
C71 C 0.5565(4) 0.4739(3) 0.8580(2) 0.0651(16) Uani 0.622(6) 1 d D U P C 1
H71A H 0.619494 0.483903 0.868568 0.098 Uiso 0.622(6) 1 calc R U P C 1
H71B H 0.555338 0.444024 0.830962 0.098 Uiso 0.622(6) 1 calc R U P C 1
H71C H 0.526492 0.456501 0.885906 0.098 Uiso 0.622(6) 1 calc R U P C 1
C22 C 0.7941(4) 0.9714(3) 0.5026(3) 0.0576(16) Uani 0.523(8) 1 d D U P A 5
H22A H 0.814254 1.010665 0.488818 0.069 Uiso 0.523(8) 1 calc R U P A 5
H22B H 0.785329 0.977809 0.538081 0.069 Uiso 0.523(8) 1 calc R U P A 5
C72 C 0.5219(5) 0.5774(3) 0.88521(19) 0.073(2) Uani 0.622(6) 1 d D U P C 1
H72A H 0.494225 0.559229 0.913602 0.110 Uiso 0.622(6) 1 calc R U P C 1
H72B H 0.495246 0.617818 0.878159 0.110 Uiso 0.622(6) 1 calc R U P C 1
H72C H 0.587342 0.581654 0.892847 0.110 Uiso 0.622(6) 1 calc R U P C 1
C70 C 0.3640(3) 0.5728(4) 0.7225(3) 0.086(2) Uani 0.622(6) 1 d D U P C 1
H70A H 0.391667 0.598659 0.698058 0.128 Uiso 0.622(6) 1 calc R U P C 1
H70B H 0.358979 0.596114 0.753093 0.128 Uiso 0.622(6) 1 calc R U P C 1
H70C H 0.303527 0.560016 0.709367 0.128 Uiso 0.622(6) 1 calc R U P C 1
C69 C 0.4244(6) 0.4690(5) 0.6936(3) 0.104(3) Uani 0.622(6) 1 d D U P C 1
H69A H 0.472047 0.438389 0.700463 0.156 Uiso 0.622(6) 1 calc R U P C 1
H69B H 0.434585 0.490205 0.662576 0.156 Uiso 0.622(6) 1 calc R U P C 1
H69C H 0.365173 0.448683 0.690588 0.156 Uiso 0.622(6) 1 calc R U P C 1
C60A C 0.3643(8) 0.5075(7) 0.7734(5) 0.067(3) Uani 0.378(6) 1 d D U P C 2
H60C H 0.322515 0.472597 0.766578 0.080 Uiso 0.378(6) 1 calc R U P C 2
H60D H 0.327776 0.545249 0.775524 0.080 Uiso 0.378(6) 1 calc R U P C 2
C70A C 0.3756(6) 0.5367(5) 0.6846(4) 0.071(3) Uani 0.378(6) 1 d D U P C 2
H70D H 0.408465 0.523448 0.656313 0.107 Uiso 0.378(6) 1 calc R U P C 2
H70E H 0.372501 0.581540 0.685160 0.107 Uiso 0.378(6) 1 calc R U P C 2
H70F H 0.314022 0.519834 0.681610 0.107 Uiso 0.378(6) 1 calc R U P C 2
C69A C 0.4459(8) 0.4425(5) 0.7151(4) 0.068(2) Uani 0.378(6) 1 d D U P C 2
H69D H 0.388336 0.422977 0.703918 0.102 Uiso 0.378(6) 1 calc R U P C 2
H69E H 0.475123 0.418903 0.742524 0.102 Uiso 0.378(6) 1 calc R U P C 2
H69F H 0.485678 0.443730 0.687649 0.102 Uiso 0.378(6) 1 calc R U P C 2
C59A C 0.4191(8) 0.4973(6) 0.8207(5) 0.061(3) Uani 0.378(6) 1 d D U P C 2
H59C H 0.439052 0.454031 0.820200 0.073 Uiso 0.378(6) 1 calc R U P C 2
H59D H 0.376265 0.500298 0.847129 0.073 Uiso 0.378(6) 1 calc R U P C 2
C71A C 0.5504(8) 0.5187(7) 0.8810(3) 0.089(4) Uani 0.378(6) 1 d D U P C 2
H71D H 0.507932 0.506118 0.905286 0.134 Uiso 0.378(6) 1 calc R U P C 2
H71E H 0.586641 0.553353 0.894055 0.134 Uiso 0.378(6) 1 calc R U P C 2
H71F H 0.590504 0.484361 0.874387 0.134 Uiso 0.378(6) 1 calc R U P C 2
C72A C 0.4445(8) 0.6015(5) 0.8497(4) 0.086(4) Uani 0.378(6) 1 d D U P C 2
H72D H 0.391136 0.591435 0.867636 0.129 Uiso 0.378(6) 1 calc R U P C 2
H72E H 0.425180 0.620655 0.818039 0.129 Uiso 0.378(6) 1 calc R U P C 2
H72F H 0.483464 0.629854 0.869532 0.129 Uiso 0.378(6) 1 calc R U P C 2
C50A C 1.0549(6) 0.7495(6) 0.8035(3) 0.065(3) Uani 0.472(13) 1 d D . P D 4
H50C H 1.087528 0.776974 0.827769 0.078 Uiso 0.472(13) 1 calc R U P D 4
H50D H 1.092570 0.712415 0.800318 0.078 Uiso 0.472(13) 1 calc R U P D 4
C68A C 0.9136(8) 0.7853(5) 0.8437(4) 0.064(3) Uani 0.472(13) 1 d D . P D 4
H68D H 0.952483 0.805270 0.869720 0.096 Uiso 0.472(13) 1 calc R U P D 4
H68E H 0.857178 0.771982 0.857349 0.096 Uiso 0.472(13) 1 calc R U P D 4
H68F H 0.899558 0.814347 0.816655 0.096 Uiso 0.472(13) 1 calc R U P D 4
C67A C 0.9879(9) 0.6847(7) 0.8663(4) 0.063(3) Uani 0.472(13) 1 d D . P D 4
H67D H 1.008721 0.646300 0.852235 0.094 Uiso 0.472(13) 1 calc R U P D 4
H67E H 0.934791 0.676777 0.884973 0.094 Uiso 0.472(13) 1 calc R U P D 4
H67F H 1.036526 0.702203 0.888368 0.094 Uiso 0.472(13) 1 calc R U P D 4
C49A C 1.0453(9) 0.7812(5) 0.7545(4) 0.061(2) Uani 0.472(13) 1 d D . P D 4
H49C H 1.105869 0.794096 0.744960 0.073 Uiso 0.472(13) 1 calc R U P D 4
H49D H 1.007873 0.818507 0.757307 0.073 Uiso 0.472(13) 1 calc R U P D 4
C66A C 0.9699(7) 0.7789(5) 0.6691(4) 0.067(2) Uani 0.472(13) 1 d D . P D 4
H66D H 0.916724 0.802951 0.676678 0.100 Uiso 0.472(13) 1 calc R U P D 4
H66E H 0.954156 0.752205 0.640682 0.100 Uiso 0.472(13) 1 calc R U P D 4
H66F H 1.018985 0.806586 0.661103 0.100 Uiso 0.472(13) 1 calc R U P D 4
C65A C 1.0747(7) 0.6962(5) 0.6963(4) 0.064(3) Uani 0.472(13) 1 d D . P D 4
H65D H 1.122611 0.720370 0.682374 0.096 Uiso 0.472(13) 1 calc R U P D 4
H65E H 1.047489 0.668585 0.670911 0.096 Uiso 0.472(13) 1 calc R U P D 4
H65F H 1.100635 0.672128 0.724360 0.096 Uiso 0.472(13) 1 calc R U P D 4
C22A C 0.8011(4) 0.9562(3) 0.4634(2) 0.0480(15) Uani 0.477(8) 1 d D U P A 6
H22C H 0.807868 0.937685 0.430466 0.058 Uiso 0.477(8) 1 calc R U P A 6
H22D H 0.818241 0.999886 0.461332 0.058 Uiso 0.477(8) 1 calc R U P A 6
C40A C 0.6503(7) 0.9559(5) 0.4189(4) 0.083(3) Uani 0.477(8) 1 d D U P A 6
H40D H 0.584354 0.955962 0.420814 0.125 Uiso 0.477(8) 1 calc R U P A 6
H40E H 0.668054 0.920314 0.399803 0.125 Uiso 0.477(8) 1 calc R U P A 6
H40F H 0.668886 0.993512 0.402733 0.125 Uiso 0.477(8) 1 calc R U P A 6
C39A C 0.6654(11) 0.9995(7) 0.5084(6) 0.104(4) Uani 0.477(8) 1 d D U P A 6
H39D H 0.670068 1.040047 0.493333 0.156 Uiso 0.477(8) 1 calc R U P A 6
H39E H 0.701701 0.998582 0.540102 0.156 Uiso 0.477(8) 1 calc R U P A 6
H39F H 0.601885 0.990901 0.513998 0.156 Uiso 0.477(8) 1 calc R U P A 6
H1 H 0.685(3) 0.717(2) 0.6763(10) 0.094(14) Uiso 1 1 d D . . . .
C32A C 0.1629(8) 0.7004(8) 0.5423(7) 0.059(3) Uani 0.248(8) 1 d D U P B 7
H32C H 0.113023 0.670200 0.542908 0.070 Uiso 0.248(8) 1 calc R U P B 7
H32D H 0.160135 0.726257 0.572133 0.070 Uiso 0.248(8) 1 calc R U P B 7
C41A C 0.2733(14) 0.6419(10) 0.6000(5) 0.066(4) Uani 0.248(8) 1 d D U P B 7
H41D H 0.283028 0.677353 0.621886 0.099 Uiso 0.248(8) 1 calc R U P B 7
H41E H 0.327278 0.615727 0.602566 0.099 Uiso 0.248(8) 1 calc R U P B 7
H41F H 0.220889 0.618498 0.609808 0.099 Uiso 0.248(8) 1 calc R U P B 7
C42A C 0.2450(12) 0.6133(8) 0.5081(7) 0.069(4) Uani 0.248(8) 1 d D U P B 7
H42D H 0.300511 0.588746 0.508675 0.104 Uiso 0.248(8) 1 calc R U P B 7
H42E H 0.233823 0.632258 0.475454 0.104 Uiso 0.248(8) 1 calc R U P B 7
H42F H 0.193738 0.586979 0.514919 0.104 Uiso 0.248(8) 1 calc R U P B 7
C31A C 0.1439(10) 0.7393(7) 0.4996(8) 0.064(3) Uani 0.248(8) 1 d D U P B 7
H31C H 0.086212 0.761265 0.503163 0.077 Uiso 0.248(8) 1 calc R U P B 7
H31D H 0.136159 0.713410 0.469563 0.077 Uiso 0.248(8) 1 calc R U P B 7
C44A C 0.2113(9) 0.8196(10) 0.4433(6) 0.083(5) Uani 0.248(8) 1 d D U P B 7
H44D H 0.249146 0.798829 0.420106 0.125 Uiso 0.248(8) 1 calc R U P B 7
H44E H 0.233334 0.861461 0.448942 0.125 Uiso 0.248(8) 1 calc R U P B 7
H44F H 0.148399 0.820689 0.429252 0.125 Uiso 0.248(8) 1 calc R U P B 7
C43A C 0.1902(9) 0.8419(7) 0.5266(8) 0.069(4) Uani 0.248(8) 1 d D U P B 7
H43D H 0.129967 0.857062 0.515133 0.103 Uiso 0.248(8) 1 calc R U P B 7
H43E H 0.235009 0.874542 0.523504 0.103 Uiso 0.248(8) 1 calc R U P B 7
H43F H 0.189980 0.829293 0.561250 0.103 Uiso 0.248(8) 1 calc R U P B 7


_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
K1 O6 2.895(2) . ?
K1 O8 2.738(2) . ?
K1 O4 2.757(2) . ?
K1 O7 2.795(2) . ?
K1 O3 3.033(2) . ?
K1 O5 2.912(2) . ?
K1 N1 3.010(2) . ?
K1 O2 2.741(2) . ?
K1 N2 3.022(3) . ?
K1 C77 3.418(3) . ?
K1 C74 3.370(4) . ?
K1 C76 3.460(3) . ?
P1 C1 1.827(2) . ?
P1 C91 1.906(2) . ?
P1 H1 1.205(19) . ?
O6 C83 1.407(4) . ?
O6 C82 1.424(4) . ?
O8 C88 1.404(4) . ?
O8 C89 1.416(4) . ?
O1 C91 1.225(3) . ?
O4 C77 1.405(4) . ?
O4 C76 1.435(4) . ?
O7 C87 1.423(4) . ?
O7 C86 1.444(5) . ?
C2 C1 1.409(3) . ?
C2 C6 1.399(3) . ?
C2 C3 1.532(3) . ?
C1 C12 1.409(3) . ?
O3 C75 1.418(5) . ?
O3 C74 1.434(5) . ?
O5 C81 1.383(5) . ?
O5 C80 1.412(5) . ?
C12 C8 1.404(3) . ?
C12 C11 1.533(3) . ?
C45 C54 1.404(3) . ?
C45 C11 1.527(3) . ?
C45 C46 1.373(3) . ?
N1 C84 1.466(4) . ?
N1 C78 1.476(4) . ?
N1 C90 1.459(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.379(3) . ?
C7 C8 1.383(3) . ?
O2 C91 1.232(3) . ?
C36 C3 1.530(3) . ?
C36 C27 1.402(3) . ?
C36 C35 1.374(3) . ?
C6 C5 1.523(3) . ?
C8 C9 1.518(3) . ?
C3 C17 1.521(3) . ?
C3 C4 1.582(3) . ?
C54 C55 1.466(3) . ?
C54 C53 1.387(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.375(3) . ?
C18 C19 1.400(3) . ?
C5 C4 1.530(3) . ?
C5 C14 1.530(3) . ?
C5 C13 1.533(3) . ?
C55 C64 1.400(3) . ?
C55 C56 1.390(3) . ?
C11 C64 1.529(3) . ?
C11 C10 1.574(3) . ?
C64 C63 1.375(3) . ?
C17 C26 1.396(3) . ?
C27 C28 1.386(3) . ?
C27 C26 1.475(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.412(3) . ?
C19 C20 1.528(3) . ?
C19 C24 1.408(3) . ?
C34 C35 1.400(3) . ?
C34 C29 1.410(4) . ?
C34 C33 1.531(3) . ?
C35 H35 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.402(3) . ?
C52 C47 1.409(3) . ?
C52 C53 1.397(4) . ?
C52 C51 1.543(3) . ?
C47 C48 1.536(3) . ?
C9 C10 1.533(3) . ?
C9 C16 1.527(3) . ?
C9 C15 1.528(4) . ?
C29 C30 1.542(3) . ?
C26 C25 1.383(3) . ?
C53 H53 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C20 C21 1.514(4) . ?
C20 C38 1.539(4) . ?
C20 C37 1.521(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.402(4) . ?
C63 H63 0.9500 . ?
C63 C62 1.409(3) . ?
C24 C25 1.399(3) . ?
C24 C23 1.535(3) . ?
C57 C62 1.405(4) . ?
C57 C58 1.526(3) . ?
C62 C61 1.530(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C25 H25 0.9500 . ?
C33 C41 1.542(5) . ?
C33 C32 1.506(5) . ?
C33 C42 1.556(5) . ?
C33 C32A 1.593(12) . ?
C33 C41A 1.501(13) . ?
C33 C42A 1.529(12) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C48 C49 1.532(7) . ?
C48 C65 1.519(7) . ?
C48 C66 1.540(7) . ?
C48 C49A 1.532(8) . ?
C48 C66A 1.535(8) . ?
C48 C65A 1.545(10) . ?
C51 C67 1.522(9) . ?
C51 C68 1.572(8) . ?
C51 C50 1.524(6) . ?
C51 C50A 1.573(8) . ?
C51 C68A 1.517(9) . ?
C51 C67A 1.538(11) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N2 C73 1.464(5) . ?
N2 C85 1.448(5) . ?
N2 C79 1.477(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C23 C39 1.531(8) . ?
C23 C40 1.470(8) . ?
C23 C22 1.594(7) . ?
C23 C22A 1.556(6) . ?
C23 C40A 1.636(9) . ?
C23 C39A 1.487(11) . ?
C30 C31 1.541(5) . ?
C30 C43 1.492(5) . ?
C30 C44 1.562(5) . ?
C30 C31A 1.467(13) . ?
C30 C44A 1.557(13) . ?
C30 C43A 1.614(13) . ?
C58 C59 1.469(8) . ?
C58 C71 1.611(7) . ?
C58 C72 1.559(6) . ?
C58 C59A 1.559(11) . ?
C58 C71A 1.332(10) . ?
C58 C72A 1.729(10) . ?
C61 C60 1.548(6) . ?
C61 C70 1.613(8) . ?
C61 C69 1.455(8) . ?
C61 C60A 1.465(10) . ?
C61 C70A 1.571(9) . ?
C61 C69A 1.657(11) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.490(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C22 1.406(6) . ?
C21 C22A 1.407(7) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C83 1.501(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C89 1.495(6) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.480(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C81 1.486(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.521(8) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.494(5) . ?
C74 H74B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 C73 1.505(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.506(11) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C76 H76B 0.9900 . ?
C76 H76A 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C79 1.481(6) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C85 1.485(6) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.517(13) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C60A C59A 1.48(2) . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 0.9800 . ?
C69A H69D 0.9800 . ?
C69A H69E 0.9800 . ?
C69A H69F 0.9800 . ?
C59A H59C 0.9900 . ?
C59A H59D 0.9900 . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
C50A C49A 1.496(16) . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C67A H67D 0.9800 . ?
C67A H67E 0.9800 . ?
C67A H67F 0.9800 . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C32A C31A 1.45(3) . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 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
O6 K1 O3 111.89(7) . . ?
O6 K1 O5 57.82(7) . . ?
O6 K1 N1 58.88(6) . . ?
O6 K1 N2 117.79(8) . . ?
O6 K1 C77 88.78(7) . . ?
O6 K1 C74 136.26(8) . . ?
O6 K1 C76 108.50(9) . . ?
O8 K1 O6 92.85(7) . . ?
O8 K1 O4 109.55(7) . . ?
O8 K1 O7 62.37(7) . . ?
O8 K1 O3 152.65(7) . . ?
O8 K1 O5 131.42(7) . . ?
O8 K1 N1 59.04(7) . . ?
O8 K1 O2 71.77(7) . . ?
O8 K1 N2 123.83(8) . . ?
O8 K1 C77 86.27(8) . . ?
O8 K1 C74 130.75(8) . . ?
O8 K1 C76 118.37(8) . . ?
O4 K1 O6 88.19(7) . . ?
O4 K1 O7 152.43(7) . . ?
O4 K1 O3 61.86(7) . . ?
O4 K1 O5 107.31(8) . . ?
O4 K1 N1 62.53(7) . . ?
O4 K1 N2 116.74(8) . . ?
O4 K1 C77 23.29(8) . . ?
O4 K1 C74 75.28(9) . . ?
O4 K1 C76 23.36(8) . . ?
O7 K1 O6 117.53(8) . . ?
O7 K1 O3 112.07(8) . . ?
O7 K1 O5 95.57(8) . . ?
O7 K1 N1 120.71(8) . . ?
O7 K1 N2 61.80(8) . . ?
O7 K1 C77 138.41(8) . . ?
O7 K1 C74 90.49(10) . . ?
O7 K1 C76 133.95(9) . . ?
O3 K1 C77 82.93(8) . . ?
O3 K1 C74 25.18(8) . . ?
O3 K1 C76 43.94(8) . . ?
O5 K1 O3 74.24(7) . . ?
O5 K1 N1 116.06(7) . . ?
O5 K1 N2 60.41(8) . . ?
O5 K1 C77 126.02(8) . . ?
O5 K1 C74 88.52(8) . . ?
O5 K1 C76 108.03(8) . . ?
N1 K1 O3 123.81(7) . . ?
N1 K1 N2 176.29(8) . . ?
N1 K1 C77 44.86(7) . . ?
N1 K1 C74 135.51(8) . . ?
N1 K1 C76 83.78(8) . . ?
O2 K1 O6 153.10(8) . . ?
O2 K1 O4 76.99(8) . . ?
O2 K1 O7 75.47(8) . . ?
O2 K1 O3 80.90(7) . . ?
O2 K1 O5 148.12(8) . . ?
O2 K1 N1 94.25(8) . . ?
O2 K1 N2 89.04(9) . . ?
O2 K1 C77 68.78(9) . . ?
O2 K1 C74 61.51(8) . . ?
O2 K1 C76 63.51(9) . . ?
N2 K1 O3 55.03(8) . . ?
N2 K1 C77 135.58(9) . . ?
N2 K1 C74 45.25(9) . . ?
N2 K1 C76 96.19(9) . . ?
C77 K1 C76 39.68(8) . . ?
C74 K1 C77 90.66(9) . . ?
C74 K1 C76 52.51(10) . . ?
C1 P1 C91 104.42(10) . . ?
C1 P1 H1 101(2) . . ?
C91 P1 H1 98(2) . . ?
C83 O6 K1 118.19(17) . . ?
C83 O6 C82 111.2(3) . . ?
C82 O6 K1 115.6(2) . . ?
C88 O8 K1 116.8(2) . . ?
C88 O8 C89 114.1(3) . . ?
C89 O8 K1 124.95(19) . . ?
C77 O4 K1 105.82(18) . . ?
C77 O4 C76 110.6(2) . . ?
C76 O4 K1 107.0(2) . . ?
C87 O7 K1 107.50(17) . . ?
C87 O7 C86 110.4(3) . . ?
C86 O7 K1 109.97(19) . . ?
C1 C2 C3 129.08(18) . . ?
C6 C2 C1 121.16(19) . . ?
C6 C2 C3 109.76(17) . . ?
C2 C1 P1 120.42(16) . . ?
C12 C1 P1 122.64(14) . . ?
C12 C1 C2 116.94(18) . . ?
C75 O3 K1 106.11(19) . . ?
C75 O3 C74 113.9(3) . . ?
C74 O3 K1 90.67(18) . . ?
C81 O5 K1 116.4(2) . . ?
C81 O5 C80 112.7(3) . . ?
C80 O5 K1 114.0(2) . . ?
C1 C12 C11 129.65(18) . . ?
C8 C12 C1 120.86(18) . . ?
C8 C12 C11 109.39(18) . . ?
C54 C45 C11 110.02(19) . . ?
C46 C45 C54 119.7(2) . . ?
C46 C45 C11 129.82(19) . . ?
C84 N1 K1 111.82(18) . . ?
C84 N1 C78 111.1(2) . . ?
C78 N1 K1 105.06(17) . . ?
C90 N1 K1 108.02(18) . . ?
C90 N1 C84 111.4(3) . . ?
C90 N1 C78 109.2(3) . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C8 118.86(19) . . ?
C8 C7 H7 120.6 . . ?
C91 O2 K1 167.0(2) . . ?
C27 C36 C3 109.46(19) . . ?
C35 C36 C3 130.5(2) . . ?
C35 C36 C27 119.9(2) . . ?
C2 C6 C5 113.58(18) . . ?
C7 C6 C2 121.05(18) . . ?
C7 C6 C5 125.37(19) . . ?
C12 C8 C9 113.55(18) . . ?
C7 C8 C12 121.05(19) . . ?
C7 C8 C9 125.39(19) . . ?
C2 C3 C4 101.49(17) . . ?
C36 C3 C2 118.12(17) . . ?
C36 C3 C4 109.09(17) . . ?
C17 C3 C2 122.07(17) . . ?
C17 C3 C36 100.65(17) . . ?
C17 C3 C4 104.38(17) . . ?
C45 C54 C55 108.11(19) . . ?
C53 C54 C45 119.7(2) . . ?
C53 C54 C55 132.1(2) . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.7(2) . . ?
C19 C18 H18 119.6 . . ?
C6 C5 C4 101.11(16) . . ?
C6 C5 C14 111.88(18) . . ?
C6 C5 C13 111.83(18) . . ?
C4 C5 C13 112.6(2) . . ?
C14 C5 C4 110.50(19) . . ?
C14 C5 C13 108.78(19) . . ?
C64 C55 C54 108.72(18) . . ?
C56 C55 C54 131.8(2) . . ?
C56 C55 C64 119.5(2) . . ?
C12 C11 C10 101.89(16) . . ?
C45 C11 C12 122.97(18) . . ?
C45 C11 C64 100.66(16) . . ?
C45 C11 C10 105.66(17) . . ?
C64 C11 C12 115.70(17) . . ?
C64 C11 C10 109.28(18) . . ?
C55 C64 C11 109.73(19) . . ?
C63 C64 C55 120.2(2) . . ?
C63 C64 C11 130.0(2) . . ?
C18 C17 C3 129.0(2) . . ?
C18 C17 C26 120.3(2) . . ?
C26 C17 C3 110.07(19) . . ?
C36 C27 C26 108.10(19) . . ?
C28 C27 C36 119.7(2) . . ?
C28 C27 C26 132.2(2) . . ?
C45 C46 H46 119.4 . . ?
C45 C46 C47 121.2(2) . . ?
C47 C46 H46 119.4 . . ?
C18 C19 C20 117.4(2) . . ?
C18 C19 C24 119.2(2) . . ?
C24 C19 C20 123.3(2) . . ?
C35 C34 C29 119.2(2) . . ?
C35 C34 C33 118.0(2) . . ?
C29 C34 C33 122.9(2) . . ?
C36 C35 C34 120.9(2) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.5(2) . . ?
C29 C28 H28 119.8 . . ?
C47 C52 C51 122.6(2) . . ?
C53 C52 C47 119.0(2) . . ?
C53 C52 C51 118.3(2) . . ?
C46 C47 C48 117.7(2) . . ?
C52 C47 C46 119.1(2) . . ?
C52 C47 C48 123.2(2) . . ?
C8 C9 C10 101.62(17) . . ?
C8 C9 C16 112.02(19) . . ?
C8 C9 C15 110.9(2) . . ?
C16 C9 C10 110.4(2) . . ?
C16 C9 C15 108.8(2) . . ?
C15 C9 C10 113.0(2) . . ?
C34 C29 C30 121.5(2) . . ?
C28 C29 C34 119.2(2) . . ?
C28 C29 C30 119.3(2) . . ?
C17 C26 C27 108.3(2) . . ?
C25 C26 C17 119.7(2) . . ?
C25 C26 C27 132.1(2) . . ?
C54 C53 C52 121.2(2) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C11 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
C9 C10 C11 108.43(17) . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
C19 C20 C38 109.3(2) . . ?
C21 C20 C19 111.4(2) . . ?
C21 C20 C38 108.8(3) . . ?
C21 C20 C37 109.3(3) . . ?
C37 C20 C19 109.6(2) . . ?
C37 C20 C38 108.3(3) . . ?
C55 C56 H56 119.7 . . ?
C55 C56 C57 120.6(2) . . ?
C57 C56 H56 119.7 . . ?
C64 C63 H63 119.6 . . ?
C64 C63 C62 120.8(2) . . ?
C62 C63 H63 119.6 . . ?
C19 C24 C23 121.8(2) . . ?
C25 C24 C19 119.1(2) . . ?
C25 C24 C23 119.0(2) . . ?
C56 C57 C62 119.5(2) . . ?
C56 C57 C58 119.1(2) . . ?
C62 C57 C58 121.3(2) . . ?
C63 C62 C61 118.1(2) . . ?
C57 C62 C63 118.9(2) . . ?
C57 C62 C61 122.9(2) . . ?
C3 C4 H4A 110.0 . . ?
C3 C4 H4B 110.0 . . ?
C5 C4 C3 108.55(17) . . ?
C5 C4 H4A 110.0 . . ?
C5 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
C26 C25 C24 120.9(2) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C34 C33 C41 107.0(3) . . ?
C34 C33 C42 111.6(2) . . ?
C34 C33 C32A 108.3(6) . . ?
C41 C33 C42 106.9(4) . . ?
C32 C33 C34 112.6(3) . . ?
C32 C33 C41 110.8(3) . . ?
C32 C33 C42 107.8(3) . . ?
C41A C33 C34 114.1(8) . . ?
C41A C33 C32A 109.4(10) . . ?
C41A C33 C42A 116.2(11) . . ?
C42A C33 C34 103.6(7) . . ?
C42A C33 C32A 104.5(9) . . ?
C5 C14 H14A 109.5 . . ?
C5 C14 H14B 109.5 . . ?
C5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 C91 P1 121.27(18) . . ?
O1 C91 O2 129.0(2) . . ?
O2 C91 P1 109.74(19) . . ?
C47 C48 C66 107.9(3) . . ?
C47 C48 C65A 109.1(5) . . ?
C49 C48 C47 108.8(4) . . ?
C49 C48 C66 109.5(4) . . ?
C65 C48 C47 112.3(4) . . ?
C65 C48 C49 109.3(5) . . ?
C65 C48 C66 109.0(5) . . ?
C49A C48 C47 112.6(5) . . ?
C49A C48 C66A 109.0(5) . . ?
C49A C48 C65A 108.2(6) . . ?
C66A C48 C47 111.8(4) . . ?
C66A C48 C65A 105.9(6) . . ?
C52 C51 C68 109.8(4) . . ?
C52 C51 C50A 108.8(3) . . ?
C67 C51 C52 110.3(5) . . ?
C67 C51 C68 107.2(5) . . ?
C67 C51 C50 112.6(5) . . ?
C50 C51 C52 110.4(3) . . ?
C50 C51 C68 106.3(5) . . ?
C68A C51 C52 110.5(4) . . ?
C68A C51 C50A 111.0(6) . . ?
C68A C51 C67A 110.6(6) . . ?
C67A C51 C52 110.5(6) . . ?
C67A C51 C50A 105.2(6) . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C16 H16A 109.5 . . ?
C9 C16 H16B 109.5 . . ?
C9 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C73 N2 K1 107.5(2) . . ?
C73 N2 C79 109.4(3) . . ?
C85 N2 K1 106.8(2) . . ?
C85 N2 C73 112.0(4) . . ?
C85 N2 C79 113.0(3) . . ?
C79 N2 K1 107.9(2) . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C24 C23 C22 107.4(3) . . ?
C24 C23 C22A 110.0(3) . . ?
C24 C23 C40A 103.3(4) . . ?
C39 C23 C24 112.3(5) . . ?
C39 C23 C22 100.9(5) . . ?
C40 C23 C24 112.6(4) . . ?
C40 C23 C39 107.9(5) . . ?
C40 C23 C22 115.2(4) . . ?
C22A C23 C40A 100.8(5) . . ?
C39A C23 C24 111.5(7) . . ?
C39A C23 C22A 117.4(7) . . ?
C39A C23 C40A 112.6(8) . . ?
C29 C30 C44 107.2(3) . . ?
C29 C30 C44A 111.6(6) . . ?
C29 C30 C43A 110.0(6) . . ?
C31 C30 C29 109.1(3) . . ?
C31 C30 C44 108.6(3) . . ?
C43 C30 C29 113.8(3) . . ?
C43 C30 C31 110.1(3) . . ?
C43 C30 C44 107.9(4) . . ?
C31A C30 C29 116.1(7) . . ?
C31A C30 C44A 116.4(10) . . ?
C31A C30 C43A 104.7(9) . . ?
C44A C30 C43A 95.7(12) . . ?
C57 C58 C71 104.6(3) . . ?
C57 C58 C72 113.5(3) . . ?
C57 C58 C59A 108.8(6) . . ?
C57 C58 C72A 99.4(4) . . ?
C59 C58 C57 115.1(4) . . ?
C59 C58 C71 108.7(5) . . ?
C59 C58 C72 112.6(4) . . ?
C72 C58 C71 100.8(4) . . ?
C59A C58 C72A 95.0(7) . . ?
C71A C58 C57 120.8(5) . . ?
C71A C58 C59A 118.9(8) . . ?
C71A C58 C72A 108.8(9) . . ?
C62 C61 C60 108.8(3) . . ?
C62 C61 C70 102.3(3) . . ?
C62 C61 C70A 115.0(4) . . ?
C62 C61 C69A 105.4(5) . . ?
C60 C61 C70 105.6(4) . . ?
C69 C61 C62 113.4(4) . . ?
C69 C61 C60 111.7(5) . . ?
C69 C61 C70 114.3(6) . . ?
C60A C61 C62 118.8(6) . . ?
C60A C61 C70A 111.3(7) . . ?
C60A C61 C69A 106.1(7) . . ?
C70A C61 C69A 97.3(7) . . ?
O4 C77 H77A 109.9 . . ?
O4 C77 H77B 109.9 . . ?
O4 C77 C78 108.9(3) . . ?
H77A C77 H77B 108.3 . . ?
C78 C77 H77A 109.9 . . ?
C78 C77 H77B 109.9 . . ?
C20 C21 H21A 106.9 . . ?
C20 C21 H21B 106.9 . . ?
C20 C21 H21C 107.8 . . ?
C20 C21 H21D 107.8 . . ?
H21A C21 H21B 106.7 . . ?
H21C C21 H21D 107.2 . . ?
C22 C21 C20 121.7(3) . . ?
C22 C21 H21A 106.9 . . ?
C22 C21 H21B 106.9 . . ?
C22A C21 C20 117.9(3) . . ?
C22A C21 H21C 107.8 . . ?
C22A C21 H21D 107.8 . . ?
N1 C84 H84A 108.9 . . ?
N1 C84 H84B 108.9 . . ?
N1 C84 C83 113.4(3) . . ?
H84A C84 H84B 107.7 . . ?
C83 C84 H84A 108.9 . . ?
C83 C84 H84B 108.9 . . ?
O6 C83 C84 109.7(3) . . ?
O6 C83 H83A 109.7 . . ?
O6 C83 H83B 109.7 . . ?
C84 C83 H83A 109.7 . . ?
C84 C83 H83B 109.7 . . ?
H83A C83 H83B 108.2 . . ?
N1 C78 C77 113.6(3) . . ?
N1 C78 H78A 108.9 . . ?
N1 C78 H78B 108.9 . . ?
C77 C78 H78A 108.9 . . ?
C77 C78 H78B 108.9 . . ?
H78A C78 H78B 107.7 . . ?
N1 C90 H90A 108.8 . . ?
N1 C90 H90B 108.8 . . ?
N1 C90 C89 113.7(3) . . ?
H90A C90 H90B 107.7 . . ?
C89 C90 H90A 108.8 . . ?
C89 C90 H90B 108.8 . . ?
K1 C87 H87A 84.6 . . ?
K1 C87 H87B 158.7 . . ?
O7 C87 K1 49.66(13) . . ?
O7 C87 H87A 109.1 . . ?
O7 C87 H87B 109.1 . . ?
O7 C87 C88 112.4(3) . . ?
H87A C87 H87B 107.8 . . ?
C88 C87 K1 81.75(17) . . ?
C88 C87 H87A 109.1 . . ?
C88 C87 H87B 109.1 . . ?
C20 C38 H38A 109.5 . . ?
C20 C38 H38B 109.5 . . ?
C20 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C20 C37 H37A 109.5 . . ?
C20 C37 H37B 109.5 . . ?
C20 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O8 C88 C87 110.3(2) . . ?
O8 C88 H88A 109.6 . . ?
O8 C88 H88B 109.6 . . ?
C87 C88 H88A 109.6 . . ?
C87 C88 H88B 109.6 . . ?
H88A C88 H88B 108.1 . . ?
C33 C41 H41A 109.5 . . ?
C33 C41 H41B 109.5 . . ?
C33 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O8 C89 C90 108.0(3) . . ?
O8 C89 H89A 110.1 . . ?
O8 C89 H89B 110.1 . . ?
C90 C89 H89A 110.1 . . ?
C90 C89 H89B 110.1 . . ?
H89A C89 H89B 108.4 . . ?
O6 C82 H82A 109.6 . . ?
O6 C82 H82B 109.6 . . ?
O6 C82 C81 110.2(3) . . ?
H82A C82 H82B 108.1 . . ?
C81 C82 H82A 109.6 . . ?
C81 C82 H82B 109.6 . . ?
C30 C31 H31A 108.6 . . ?
C30 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 C30 114.5(4) . . ?
C32 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
O5 C81 C82 109.3(3) . . ?
O5 C81 H81A 109.8 . . ?
O5 C81 H81B 109.8 . . ?
C82 C81 H81A 109.8 . . ?
C82 C81 H81B 109.8 . . ?
H81A C81 H81B 108.3 . . ?
O3 C75 H75A 108.4 . . ?
O3 C75 H75B 108.4 . . ?
O3 C75 C76 115.4(3) . . ?
H75A C75 H75B 107.5 . . ?
C76 C75 H75A 108.4 . . ?
C76 C75 H75B 108.4 . . ?
O3 C74 H74B 109.8 . . ?
O3 C74 H74A 109.8 . . ?
O3 C74 C73 109.3(3) . . ?
H74B C74 H74A 108.3 . . ?
C73 C74 H74B 109.8 . . ?
C73 C74 H74A 109.8 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 C60 110.9(5) . . ?
H59A C59 H59B 108.0 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
N2 C73 C74 113.3(3) . . ?
N2 C73 H73A 108.9 . . ?
N2 C73 H73B 108.9 . . ?
C74 C73 H73A 108.9 . . ?
C74 C73 H73B 108.9 . . ?
H73A C73 H73B 107.7 . . ?
O4 C76 C75 108.8(3) . . ?
O4 C76 H76B 109.9 . . ?
O4 C76 H76A 109.9 . . ?
C75 C76 H76B 109.9 . . ?
C75 C76 H76A 109.9 . . ?
H76B C76 H76A 108.3 . . ?
C30 C43 H43A 109.5 . . ?
C30 C43 H43B 109.5 . . ?
C30 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O5 C80 H80A 109.7 . . ?
O5 C80 H80B 109.7 . . ?
O5 C80 C79 109.6(3) . . ?
H80A C80 H80B 108.2 . . ?
C79 C80 H80A 109.7 . . ?
C79 C80 H80B 109.7 . . ?
O7 C86 H86A 109.9 . . ?
O7 C86 H86B 109.9 . . ?
O7 C86 C85 109.0(4) . . ?
H86A C86 H86B 108.3 . . ?
C85 C86 H86A 109.9 . . ?
C85 C86 H86B 109.9 . . ?
C51 C67 H67A 109.5 . . ?
C51 C67 H67B 109.5 . . ?
C51 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C33 C32 C31 111.0(4) . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C23 C39 H39A 109.5 . . ?
C23 C39 H39B 109.5 . . ?
C23 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C48 C49 H49A 108.7 . . ?
C48 C49 H49B 108.7 . . ?
H49A C49 H49B 107.6 . . ?
C50 C49 C48 114.1(6) . . ?
C50 C49 H49A 108.7 . . ?
C50 C49 H49B 108.7 . . ?
C61 C60 H60A 107.9 . . ?
C61 C60 H60B 107.9 . . ?
C59 C60 C61 117.7(6) . . ?
C59 C60 H60A 107.9 . . ?
C59 C60 H60B 107.9 . . ?
H60A C60 H60B 107.2 . . ?
N2 C85 C86 113.2(3) . . ?
N2 C85 H85A 108.9 . . ?
N2 C85 H85B 108.9 . . ?
C86 C85 H85A 108.9 . . ?
C86 C85 H85B 108.9 . . ?
H85A C85 H85B 107.7 . . ?
C33 C42 H42A 109.5 . . ?
C33 C42 H42B 109.5 . . ?
C33 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N2 C79 C80 114.6(3) . . ?
N2 C79 H79A 108.6 . . ?
N2 C79 H79B 108.6 . . ?
C80 C79 H79A 108.6 . . ?
C80 C79 H79B 108.6 . . ?
H79A C79 H79B 107.6 . . ?
C51 C68 H68A 109.5 . . ?
C51 C68 H68B 109.5 . . ?
C51 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C48 C65 H65A 109.5 . . ?
C48 C65 H65B 109.5 . . ?
C48 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C23 C40 H40A 109.5 . . ?
C23 C40 H40B 109.5 . . ?
C23 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C49 C50 C51 110.9(6) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 108.0 . . ?
C48 C66 H66A 109.5 . . ?
C48 C66 H66B 109.5 . . ?
C48 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C30 C44 H44A 109.5 . . ?
C30 C44 H44B 109.5 . . ?
C30 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C58 C71 H71A 109.5 . . ?
C58 C71 H71B 109.5 . . ?
C58 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C21 C22 C23 112.9(4) . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C58 C72 H72A 109.5 . . ?
C58 C72 H72B 109.5 . . ?
C58 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C61 C70 H70A 109.5 . . ?
C61 C70 H70B 109.5 . . ?
C61 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C61 C69 H69A 109.5 . . ?
C61 C69 H69B 109.5 . . ?
C61 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C61 C60A H60C 110.0 . . ?
C61 C60A H60D 110.0 . . ?
C61 C60A C59A 108.2(9) . . ?
H60C C60A H60D 108.4 . . ?
C59A C60A H60C 110.0 . . ?
C59A C60A H60D 110.0 . . ?
C61 C70A H70D 109.5 . . ?
C61 C70A H70E 109.5 . . ?
C61 C70A H70F 109.5 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C61 C69A H69D 109.5 . . ?
C61 C69A H69E 109.5 . . ?
C61 C69A H69F 109.5 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
C58 C59A H59C 106.0 . . ?
C58 C59A H59D 106.0 . . ?
C60A C59A C58 125.2(11) . . ?
C60A C59A H59C 106.0 . . ?
C60A C59A H59D 106.0 . . ?
H59C C59A H59D 106.3 . . ?
C58 C71A H71D 109.5 . . ?
C58 C71A H71E 109.5 . . ?
C58 C71A H71F 109.5 . . ?
H71D C71A H71E 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
C58 C72A H72D 109.5 . . ?
C58 C72A H72E 109.5 . . ?
C58 C72A H72F 109.5 . . ?
H72D C72A H72E 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
C51 C50A H50C 108.7 . . ?
C51 C50A H50D 108.7 . . ?
H50C C50A H50D 107.6 . . ?
C49A C50A C51 114.2(9) . . ?
C49A C50A H50C 108.7 . . ?
C49A C50A H50D 108.7 . . ?
C51 C68A H68D 109.5 . . ?
C51 C68A H68E 109.5 . . ?
C51 C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C51 C67A H67D 109.5 . . ?
C51 C67A H67E 109.5 . . ?
C51 C67A H67F 109.5 . . ?
H67D C67A H67E 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
C48 C49A H49C 109.3 . . ?
C48 C49A H49D 109.3 . . ?
C50A C49A C48 111.6(8) . . ?
C50A C49A H49C 109.3 . . ?
C50A C49A H49D 109.3 . . ?
H49C C49A H49D 108.0 . . ?
C48 C66A H66D 109.5 . . ?
C48 C66A H66E 109.5 . . ?
C48 C66A H66F 109.5 . . ?
H66D C66A H66E 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C48 C65A H65D 109.5 . . ?
C48 C65A H65E 109.5 . . ?
C48 C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C23 C22A H22C 108.5 . . ?
C23 C22A H22D 108.5 . . ?
C21 C22A C23 115.2(4) . . ?
C21 C22A H22C 108.5 . . ?
C21 C22A H22D 108.5 . . ?
H22C C22A H22D 107.5 . . ?
C23 C40A H40D 109.5 . . ?
C23 C40A H40E 109.5 . . ?
C23 C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C23 C39A H39D 109.5 . . ?
C23 C39A H39E 109.5 . . ?
C23 C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C33 C32A H32C 107.5 . . ?
C33 C32A H32D 107.5 . . ?
H32C C32A H32D 107.0 . . ?
C31A C32A C33 119.2(13) . . ?
C31A C32A H32C 107.5 . . ?
C31A C32A H32D 107.5 . . ?
C33 C41A H41D 109.5 . . ?
C33 C41A H41E 109.5 . . ?
C33 C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C33 C42A H42D 109.5 . . ?
C33 C42A H42E 109.5 . . ?
C33 C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C30 C31A H31C 109.1 . . ?
C30 C31A H31D 109.1 . . ?
C32A C31A C30 112.5(13) . . ?
C32A C31A H31C 109.1 . . ?
C32A C31A H31D 109.1 . . ?
H31C C31A H31D 107.8 . . ?
C30 C44A H44D 109.5 . . ?
C30 C44A H44E 109.5 . . ?
C30 C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C30 C43A H43D 109.5 . . ?
C30 C43A H43E 109.5 . . ?
C30 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 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
K1 O6 C83 C84 -48.4(3) . . . . ?
K1 O6 C82 C81 47.2(4) . . . . ?
K1 O8 C88 C87 34.3(3) . . . . ?
K1 O8 C89 C90 -38.0(4) . . . . ?
K1 O4 C77 C78 -71.0(3) . . . . ?
K1 O4 C76 C75 68.3(3) . . . . ?
K1 O7 C87 C88 56.3(3) . . . . ?
K1 O7 C86 C85 -62.3(3) . . . . ?
K1 O3 C75 C76 30.9(4) . . . . ?
K1 O3 C74 C73 82.4(2) . . . . ?
K1 O5 C81 C82 48.6(4) . . . . ?
K1 O5 C80 C79 -52.3(4) . . . . ?
K1 N1 C84 C83 -43.1(3) . . . . ?
K1 N1 C78 C77 -31.4(3) . . . . ?
K1 N1 C90 C89 -49.8(3) . . . . ?
K1 O2 C91 P1 38.9(10) . . . . ?
K1 O2 C91 O1 -139.5(8) . . . . ?
K1 N2 C73 C74 -15.7(4) . . . . ?
K1 N2 C85 C86 -40.3(5) . . . . ?
K1 N2 C79 C80 -45.8(4) . . . . ?
K1 C87 C88 O8 -23.4(2) . . . . ?
P1 C1 C12 C8 177.84(15) . . . . ?
P1 C1 C12 C11 1.8(3) . . . . ?
O6 C82 C81 O5 -63.9(4) . . . . ?
O4 C77 C78 N1 73.6(4) . . . . ?
O7 C87 C88 O8 -63.3(3) . . . . ?
O7 C86 C85 N2 73.1(5) . . . . ?
C2 C1 C12 C8 -2.0(3) . . . . ?
C2 C1 C12 C11 -178.00(19) . . . . ?
C2 C6 C5 C4 14.2(2) . . . . ?
C2 C6 C5 C14 131.9(2) . . . . ?
C2 C6 C5 C13 -105.8(2) . . . . ?
C2 C3 C17 C18 39.4(3) . . . . ?
C2 C3 C17 C26 -150.29(19) . . . . ?
C2 C3 C4 C5 22.8(2) . . . . ?
C1 C2 C6 C7 -0.8(3) . . . . ?
C1 C2 C6 C5 179.60(17) . . . . ?
C1 C2 C3 C36 -74.2(3) . . . . ?
C1 C2 C3 C17 51.4(3) . . . . ?
C1 C2 C3 C4 166.7(2) . . . . ?
C1 C12 C8 C7 -0.5(3) . . . . ?
C1 C12 C8 C9 -179.60(19) . . . . ?
C1 C12 C11 C45 -50.5(3) . . . . ?
C1 C12 C11 C64 73.4(3) . . . . ?
C1 C12 C11 C10 -168.2(2) . . . . ?
O3 C75 C76 O4 -70.8(5) . . . . ?
O3 C74 C73 N2 -49.8(4) . . . . ?
O5 C80 C79 N2 69.4(5) . . . . ?
C12 C8 C9 C10 -11.4(2) . . . . ?
C12 C8 C9 C16 -129.3(2) . . . . ?
C12 C8 C9 C15 108.9(2) . . . . ?
C12 C11 C64 C55 -150.80(19) . . . . ?
C12 C11 C64 C63 32.6(3) . . . . ?
C12 C11 C10 C9 -22.6(2) . . . . ?
C45 C54 C55 C64 -0.6(3) . . . . ?
C45 C54 C55 C56 -179.4(2) . . . . ?
C45 C54 C53 C52 2.6(3) . . . . ?
C45 C11 C64 C55 -16.0(2) . . . . ?
C45 C11 C64 C63 167.5(2) . . . . ?
C45 C11 C10 C9 -152.17(18) . . . . ?
C45 C46 C47 C52 2.8(3) . . . . ?
C45 C46 C47 C48 -175.8(2) . . . . ?
N1 C84 C83 O6 61.9(4) . . . . ?
N1 C90 C89 O8 58.9(4) . . . . ?
C7 C6 C5 C4 -165.3(2) . . . . ?
C7 C6 C5 C14 -47.7(3) . . . . ?
C7 C6 C5 C13 74.6(3) . . . . ?
C7 C8 C9 C10 169.5(2) . . . . ?
C7 C8 C9 C16 51.6(3) . . . . ?
C7 C8 C9 C15 -70.1(3) . . . . ?
C36 C3 C17 C18 172.6(2) . . . . ?
C36 C3 C17 C26 -17.1(2) . . . . ?
C36 C3 C4 C5 -102.6(2) . . . . ?
C36 C27 C28 C29 3.6(3) . . . . ?
C36 C27 C26 C17 1.6(2) . . . . ?
C36 C27 C26 C25 -178.5(2) . . . . ?
C6 C2 C1 P1 -177.18(15) . . . . ?
C6 C2 C1 C12 2.6(3) . . . . ?
C6 C2 C3 C36 105.4(2) . . . . ?
C6 C2 C3 C17 -129.0(2) . . . . ?
C6 C2 C3 C4 -13.8(2) . . . . ?
C6 C7 C8 C12 2.4(3) . . . . ?
C6 C7 C8 C9 -178.6(2) . . . . ?
C6 C5 C4 C3 -22.5(2) . . . . ?
C8 C12 C11 C45 133.1(2) . . . . ?
C8 C12 C11 C64 -103.0(2) . . . . ?
C8 C12 C11 C10 15.4(2) . . . . ?
C8 C7 C6 C2 -1.7(3) . . . . ?
C8 C7 C6 C5 177.8(2) . . . . ?
C8 C9 C10 C11 20.9(2) . . . . ?
C3 C2 C1 P1 2.3(3) . . . . ?
C3 C2 C1 C12 -177.83(19) . . . . ?
C3 C2 C6 C7 179.54(18) . . . . ?
C3 C2 C6 C5 0.0(2) . . . . ?
C3 C36 C27 C28 167.9(2) . . . . ?
C3 C36 C27 C26 -12.9(2) . . . . ?
C3 C36 C35 C34 -169.9(2) . . . . ?
C3 C17 C26 C27 10.5(2) . . . . ?
C3 C17 C26 C25 -169.5(2) . . . . ?
C54 C45 C11 C12 146.02(19) . . . . ?
C54 C45 C11 C64 15.6(2) . . . . ?
C54 C45 C11 C10 -98.1(2) . . . . ?
C54 C45 C46 C47 -0.6(3) . . . . ?
C54 C55 C64 C11 11.0(2) . . . . ?
C54 C55 C64 C63 -172.0(2) . . . . ?
C54 C55 C56 C57 176.0(2) . . . . ?
C18 C17 C26 C27 -178.2(2) . . . . ?
C18 C17 C26 C25 1.8(3) . . . . ?
C18 C19 C20 C21 -177.8(3) . . . . ?
C18 C19 C20 C38 62.0(3) . . . . ?
C18 C19 C20 C37 -56.7(3) . . . . ?
C18 C19 C24 C25 2.8(3) . . . . ?
C18 C19 C24 C23 -174.5(2) . . . . ?
C55 C54 C53 C52 -176.1(2) . . . . ?
C55 C64 C63 C62 -5.6(4) . . . . ?
C55 C56 C57 C62 -3.1(4) . . . . ?
C55 C56 C57 C58 173.4(3) . . . . ?
C11 C12 C8 C7 176.25(19) . . . . ?
C11 C12 C8 C9 -2.8(2) . . . . ?
C11 C45 C54 C55 -10.1(2) . . . . ?
C11 C45 C54 C53 171.0(2) . . . . ?
C11 C45 C46 C47 -172.2(2) . . . . ?
C11 C64 C63 C62 170.7(2) . . . . ?
C64 C55 C56 C57 -2.6(4) . . . . ?
C64 C11 C10 C9 100.3(2) . . . . ?
C64 C63 C62 C57 -0.1(4) . . . . ?
C64 C63 C62 C61 178.2(3) . . . . ?
C17 C3 C4 C5 150.49(18) . . . . ?
C17 C18 C19 C20 178.4(2) . . . . ?
C17 C18 C19 C24 -2.0(3) . . . . ?
C17 C26 C25 C24 -0.9(4) . . . . ?
C27 C36 C3 C2 153.53(18) . . . . ?
C27 C36 C3 C17 18.0(2) . . . . ?
C27 C36 C3 C4 -91.4(2) . . . . ?
C27 C36 C35 C34 5.6(3) . . . . ?
C27 C28 C29 C34 3.9(4) . . . . ?
C27 C28 C29 C30 -173.0(2) . . . . ?
C27 C26 C25 C24 179.1(2) . . . . ?
C46 C45 C54 C55 176.8(2) . . . . ?
C46 C45 C54 C53 -2.1(3) . . . . ?
C46 C45 C11 C12 -41.7(3) . . . . ?
C46 C45 C11 C64 -172.2(2) . . . . ?
C46 C45 C11 C10 74.2(3) . . . . ?
C46 C47 C48 C49 -164.1(4) . . . . ?
C46 C47 C48 C65 -43.0(6) . . . . ?
C46 C47 C48 C66 77.2(5) . . . . ?
C46 C47 C48 C49A 170.4(6) . . . . ?
C46 C47 C48 C66A 47.3(6) . . . . ?
C46 C47 C48 C65A -69.4(6) . . . . ?
C19 C18 C17 C3 169.1(2) . . . . ?
C19 C18 C17 C26 -0.3(3) . . . . ?
C19 C20 C21 C22 21.5(6) . . . . ?
C19 C20 C21 C22A -33.1(5) . . . . ?
C19 C24 C25 C26 -1.4(4) . . . . ?
C19 C24 C23 C39 -140.4(4) . . . . ?
C19 C24 C23 C40 97.6(4) . . . . ?
C19 C24 C23 C22 -30.3(4) . . . . ?
C19 C24 C23 C22A 13.9(5) . . . . ?
C19 C24 C23 C40A 120.7(5) . . . . ?
C19 C24 C23 C39A -118.1(8) . . . . ?
C34 C29 C30 C31 24.0(4) . . . . ?
C34 C29 C30 C43 147.4(3) . . . . ?
C34 C29 C30 C44 -93.4(4) . . . . ?
C34 C29 C30 C31A -3.1(10) . . . . ?
C34 C29 C30 C44A -139.6(10) . . . . ?
C34 C29 C30 C43A 115.5(9) . . . . ?
C34 C33 C32 C31 -44.1(6) . . . . ?
C34 C33 C32A C31A 38.4(17) . . . . ?
C35 C36 C3 C2 -30.6(3) . . . . ?
C35 C36 C3 C17 -166.1(2) . . . . ?
C35 C36 C3 C4 84.4(3) . . . . ?
C35 C36 C27 C28 -8.4(3) . . . . ?
C35 C36 C27 C26 170.74(19) . . . . ?
C35 C34 C29 C28 -6.7(3) . . . . ?
C35 C34 C29 C30 170.1(2) . . . . ?
C35 C34 C33 C41 77.7(3) . . . . ?
C35 C34 C33 C32 -160.4(3) . . . . ?
C35 C34 C33 C42 -38.9(4) . . . . ?
C35 C34 C33 C32A 173.7(8) . . . . ?
C35 C34 C33 C41A 51.6(10) . . . . ?
C35 C34 C33 C42A -75.7(9) . . . . ?
C28 C27 C26 C17 -179.4(2) . . . . ?
C28 C27 C26 C25 0.6(4) . . . . ?
C28 C29 C30 C31 -159.1(3) . . . . ?
C28 C29 C30 C43 -35.8(4) . . . . ?
C28 C29 C30 C44 83.5(4) . . . . ?
C28 C29 C30 C31A 173.8(10) . . . . ?
C28 C29 C30 C44A 37.3(10) . . . . ?
C28 C29 C30 C43A -67.7(9) . . . . ?
C52 C47 C48 C49 17.3(5) . . . . ?
C52 C47 C48 C65 138.5(5) . . . . ?
C52 C47 C48 C66 -101.4(5) . . . . ?
C52 C47 C48 C49A -8.1(7) . . . . ?
C52 C47 C48 C66A -131.2(6) . . . . ?
C52 C47 C48 C65A 112.0(6) . . . . ?
C52 C51 C50 C49 -47.1(8) . . . . ?
C52 C51 C50A C49A 47.0(11) . . . . ?
C47 C52 C53 C54 -0.3(4) . . . . ?
C47 C52 C51 C67 -105.7(5) . . . . ?
C47 C52 C51 C68 136.4(5) . . . . ?
C47 C52 C51 C50 19.4(5) . . . . ?
C47 C52 C51 C50A -13.6(6) . . . . ?
C47 C52 C51 C68A 108.5(7) . . . . ?
C47 C52 C51 C67A -128.6(6) . . . . ?
C47 C48 C49 C50 -46.7(8) . . . . ?
C47 C48 C49A C50A 40.3(13) . . . . ?
C29 C34 C35 C36 2.0(3) . . . . ?
C29 C34 C33 C41 -100.5(3) . . . . ?
C29 C34 C33 C32 21.5(4) . . . . ?
C29 C34 C33 C42 142.9(4) . . . . ?
C29 C34 C33 C32A -4.5(8) . . . . ?
C29 C34 C33 C41A -126.6(10) . . . . ?
C29 C34 C33 C42A 106.1(9) . . . . ?
C29 C30 C31 C32 -48.8(5) . . . . ?
C29 C30 C31A C32A 34.3(19) . . . . ?
C26 C27 C28 C29 -175.3(2) . . . . ?
C53 C54 C55 C64 178.1(2) . . . . ?
C53 C54 C55 C56 -0.6(4) . . . . ?
C53 C52 C47 C46 -2.4(3) . . . . ?
C53 C52 C47 C48 176.1(2) . . . . ?
C53 C52 C51 C67 73.3(5) . . . . ?
C53 C52 C51 C68 -44.6(5) . . . . ?
C53 C52 C51 C50 -161.6(5) . . . . ?
C53 C52 C51 C50A 165.4(6) . . . . ?
C53 C52 C51 C68A -72.4(7) . . . . ?
C53 C52 C51 C67A 50.4(6) . . . . ?
C10 C11 C64 C55 95.0(2) . . . . ?
C10 C11 C64 C63 -81.6(3) . . . . ?
C20 C19 C24 C25 -177.6(2) . . . . ?
C20 C19 C24 C23 5.1(4) . . . . ?
C20 C21 C22 C23 -50.0(7) . . . . ?
C20 C21 C22A C23 55.5(6) . . . . ?
C56 C55 C64 C11 -170.1(2) . . . . ?
C56 C55 C64 C63 6.9(3) . . . . ?
C56 C57 C62 C63 4.4(4) . . . . ?
C56 C57 C62 C61 -173.8(3) . . . . ?
C56 C57 C58 C59 161.9(4) . . . . ?
C56 C57 C58 C71 -79.0(4) . . . . ?
C56 C57 C58 C72 29.9(5) . . . . ?
C56 C57 C58 C59A -175.2(6) . . . . ?
C56 C57 C58 C71A -32.5(9) . . . . ?
C56 C57 C58 C72A 86.1(6) . . . . ?
C63 C62 C61 C60 163.0(4) . . . . ?
C63 C62 C61 C70 -85.6(4) . . . . ?
C63 C62 C61 C69 38.0(6) . . . . ?
C63 C62 C61 C60A -171.0(7) . . . . ?
C63 C62 C61 C70A -35.5(7) . . . . ?
C63 C62 C61 C69A 70.3(5) . . . . ?
C24 C19 C20 C21 2.6(4) . . . . ?
C24 C19 C20 C38 -117.6(3) . . . . ?
C24 C19 C20 C37 123.7(3) . . . . ?
C24 C23 C22 C21 51.0(5) . . . . ?
C24 C23 C22A C21 -43.2(6) . . . . ?
C57 C62 C61 C60 -18.7(5) . . . . ?
C57 C62 C61 C70 92.7(4) . . . . ?
C57 C62 C61 C69 -143.7(6) . . . . ?
C57 C62 C61 C60A 7.2(8) . . . . ?
C57 C62 C61 C70A 142.7(6) . . . . ?
C57 C62 C61 C69A -111.4(5) . . . . ?
C57 C58 C59 C60 42.4(8) . . . . ?
C57 C58 C59A C60A -32.3(14) . . . . ?
C62 C57 C58 C59 -21.7(6) . . . . ?
C62 C57 C58 C71 97.4(4) . . . . ?
C62 C57 C58 C72 -153.7(4) . . . . ?
C62 C57 C58 C59A 1.2(7) . . . . ?
C62 C57 C58 C71A 143.9(9) . . . . ?
C62 C57 C58 C72A -97.5(5) . . . . ?
C62 C61 C60 C59 42.3(8) . . . . ?
C62 C61 C60A C59A -31.9(13) . . . . ?
C4 C3 C17 C18 -74.4(3) . . . . ?
C4 C3 C17 C26 95.9(2) . . . . ?
C25 C24 C23 C39 42.3(5) . . . . ?
C25 C24 C23 C40 -79.8(4) . . . . ?
C25 C24 C23 C22 152.3(3) . . . . ?
C25 C24 C23 C22A -163.5(3) . . . . ?
C25 C24 C23 C40A -56.6(5) . . . . ?
C25 C24 C23 C39A 64.6(8) . . . . ?
C33 C34 C35 C36 -176.2(2) . . . . ?
C33 C34 C29 C28 171.4(2) . . . . ?
C33 C34 C29 C30 -11.8(4) . . . . ?
C33 C32A C31A C30 -54(2) . . . . ?
C14 C5 C4 C3 -141.10(18) . . . . ?
C91 P1 C1 C2 91.97(17) . . . . ?
C91 P1 C1 C12 -87.85(18) . . . . ?
C48 C49 C50 C51 65.0(10) . . . . ?
C51 C52 C47 C46 176.6(2) . . . . ?
C51 C52 C47 C48 -4.8(4) . . . . ?
C51 C52 C53 C54 -179.3(2) . . . . ?
C51 C50A C49A C48 -62.4(15) . . . . ?
C13 C5 C4 C3 97.0(2) . . . . ?
C16 C9 C10 C11 139.9(2) . . . . ?
C15 C9 C10 C11 -98.0(2) . . . . ?
C23 C24 C25 C26 176.1(3) . . . . ?
C30 C31 C32 C33 61.4(6) . . . . ?
C58 C57 C62 C63 -172.0(3) . . . . ?
C58 C57 C62 C61 9.8(4) . . . . ?
C58 C59 C60 C61 -56.1(10) . . . . ?
C61 C60A C59A C58 47.5(17) . . . . ?
C77 O4 C76 C75 -176.9(3) . . . . ?
C84 N1 C78 C77 -152.5(3) . . . . ?
C84 N1 C90 C89 73.4(3) . . . . ?
C83 O6 C82 C81 -174.5(3) . . . . ?
C78 N1 C84 C83 73.9(3) . . . . ?
C78 N1 C90 C89 -163.5(3) . . . . ?
C90 N1 C84 C83 -164.1(3) . . . . ?
C90 N1 C78 C77 84.2(3) . . . . ?
C87 O7 C86 C85 179.3(3) . . . . ?
C38 C20 C21 C22 142.1(5) . . . . ?
C38 C20 C21 C22A 87.4(4) . . . . ?
C37 C20 C21 C22 -99.8(5) . . . . ?
C37 C20 C21 C22A -154.5(4) . . . . ?
C88 O8 C89 C90 165.9(3) . . . . ?
C41 C33 C32 C31 75.7(5) . . . . ?
C89 O8 C88 C87 -167.6(3) . . . . ?
C82 O6 C83 C84 174.5(3) . . . . ?
C81 O5 C80 C79 172.2(3) . . . . ?
C75 O3 C74 C73 -169.6(3) . . . . ?
C74 O3 C75 C76 -67.2(4) . . . . ?
C73 N2 C85 C86 77.1(5) . . . . ?
C73 N2 C79 C80 -162.5(4) . . . . ?
C76 O4 C77 C78 173.5(3) . . . . ?
C43 C30 C31 C32 -174.3(4) . . . . ?
C80 O5 C81 C82 -177.0(3) . . . . ?
C86 O7 C87 K1 119.9(3) . . . . ?
C86 O7 C87 C88 176.3(3) . . . . ?
C67 C51 C50 C49 76.7(9) . . . . ?
C39 C23 C22 C21 168.7(6) . . . . ?
C85 N2 C73 C74 -132.6(3) . . . . ?
C85 N2 C79 C80 72.0(5) . . . . ?
C42 C33 C32 C31 -167.7(5) . . . . ?
C79 N2 C73 C74 101.3(4) . . . . ?
C79 N2 C85 C86 -158.8(4) . . . . ?
C68 C51 C50 C49 -166.2(7) . . . . ?
C65 C48 C49 C50 -169.7(8) . . . . ?
C40 C23 C22 C21 -75.4(6) . . . . ?
C66 C48 C49 C50 71.0(9) . . . . ?
C44 C30 C31 C32 67.8(5) . . . . ?
C71 C58 C59 C60 -74.4(8) . . . . ?
C72 C58 C59 C60 174.8(6) . . . . ?
C70 C61 C60 C59 -66.9(8) . . . . ?
C69 C61 C60 C59 168.3(8) . . . . ?
C70A C61 C60A C59A -168.9(10) . . . . ?
C69A C61 C60A C59A 86.4(12) . . . . ?
C71A C58 C59A C60A -175.9(13) . . . . ?
C72A C58 C59A C60A 69.4(13) . . . . ?
C68A C51 C50A C49A -74.8(12) . . . . ?
C67A C51 C50A C49A 165.5(11) . . . . ?
C66A C48 C49A C50A 164.9(12) . . . . ?
C65A C48 C49A C50A -80.4(12) . . . . ?
C40A C23 C22A C21 -151.8(6) . . . . ?
C39A C23 C22A C21 85.6(10) . . . . ?
C41A C33 C32A C31A 163.4(17) . . . . ?
C42A C33 C32A C31A -71.6(19) . . . . ?
C44A C30 C31A C32A 168.7(17) . . . . ?
C43A C30 C31A C32A -87.1(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.006 0.058 0.910 8.1 1.2 ?
2 0.000 0.500 0.500 283.1 38.7 ?
3 -0.006 0.942 0.090 8.1 1.2 ?
4 0.092 0.884 0.613 9.7 0.0 ?
5 0.138 0.408 0.083 7.3 0.0 ?
6 0.224 0.666 0.849 49.2 0.0 ?
7 0.276 0.166 0.651 49.2 0.0 ?
8 0.500 0.000 0.000 283.1 38.7 ?
9 0.362 0.908 0.417 7.3 0.0 ?
10 0.408 0.384 0.887 9.7 0.0 ?
11 0.494 0.558 0.590 8.1 1.2 ?
12 0.506 0.442 0.410 8.1 1.2 ?
13 0.592 0.616 0.113 9.7 0.0 ?
14 0.637 0.092 0.583 7.3 0.0 ?
15 0.724 0.834 0.349 49.2 0.0 ?
16 0.776 0.334 0.151 49.2 0.0 ?
17 0.863 0.592 0.917 7.3 0.0 ?
18 0.908 0.116 0.387 9.7 0.0 ?

_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 1.461
_oxdiff_exptl_absorpt_empirical_full_min 0.710
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_8
_database_code_depnum_ccdc_archive 'CCDC 2537505'
loop_
_audit_author_name
_audit_author_address
'John S. Wenger'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2026-04-20 deposited with the CCDC.	2026-04-29 downloaded from the CCDC.
;
_audit_creation_date             2026-04-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C73 H89 O P'
_chemical_formula_sum            'C73 H89 O P'
_chemical_formula_weight         1013.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C73 O1 H89 P1'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.7547(3)
_cell_length_b                   15.4460(3)
_cell_length_c                   17.9250(4)
_cell_angle_alpha                102.078(2)
_cell_angle_beta                 91.454(2)
_cell_angle_gamma                100.540(2)
_cell_volume                     3653.09(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21149
_cell_measurement_temperature    149.97(16)
_cell_measurement_theta_max      76.0450
_cell_measurement_theta_min      3.9510
_cell_oxdiff_angle_alpha         102.0785(19)
_cell_oxdiff_angle_beta          91.4542(17)
_cell_oxdiff_angle_gamma         100.5402(18)
_cell_oxdiff_length_a            13.7547(3)
_cell_oxdiff_length_b            15.4460(3)
_cell_oxdiff_length_c            17.9250(4)
_cell_oxdiff_measurement_reflns_used 21149
_cell_oxdiff_volume              3653.08(14)
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.871
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.92775
_exptl_absorpt_correction_T_min  0.92775
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.921
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       sphere
_exptl_crystal_F_000             1100
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.0561
-1 -1 -2 0.0797
1 0 0 0.0543
2 -1 -1 0.0985
0 2 1 0.1137
-1 2 0 0.1063
-2 1 -1 0.0959
-2 -1 -2 0.0705
1 -2 0 0.1229
2 1 2 0.0606
1 1 -2 0.0665
-1 -1 2 0.0630
0 0 -1 0.0693
2 1 -2 0.0550
2 0 -1 0.0553
-1 -2 0 0.0997
0 2 -1 0.0991
-1 0 -2 0.0590
-1 1 -1 0.0928
1 -2 2 0.1251

_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_size_rad          0.082
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9999 -0.0021 0.9989 0.0759 -0.1139 0.0269
-0.9959 -1.0014 -2.0108 -0.0468 0.0437 0.2574
0.9990 0.0015 0.0031 -0.0603 0.0483 -0.0840
2.0003 -0.9973 -0.9995 -0.2122 0.1232 -0.0515
-0.0037 2.0014 1.0095 0.1676 0.0125 -0.1759
-1.0019 2.0004 0.0044 0.2123 0.0296 -0.0349
-1.9986 0.9984 -1.0044 0.1811 0.0078 0.1655
-1.9949 -1.0029 -2.0139 0.0135 -0.0046 0.3414
1.0019 -2.0004 -0.0044 -0.2123 -0.0296 0.0349
1.9949 1.0029 2.0139 -0.0135 0.0046 -0.3414
0.9993 1.0036 -1.9971 -0.0154 0.2184 -0.0294
-0.9993 -1.0036 1.9971 0.0154 -0.2184 0.0294
0.0008 0.0006 -1.0020 -0.0156 0.0655 0.0570
1.9983 1.0051 -1.9940 -0.0757 0.2667 -0.1133
1.9989 0.0036 -0.9958 -0.1362 0.1622 -0.1109
-0.9962 -2.0034 -0.0106 -0.0917 -0.1263 0.2029
-0.0020 2.0025 -0.9945 0.1365 0.1435 -0.0619
-0.9973 -0.0004 -2.0070 0.0292 0.0827 0.1980
-0.9996 1.0000 -1.0013 0.1208 0.0562 0.0815
1.0002 -2.0015 1.9995 -0.1812 -0.1607 -0.0791

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            57966
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.074
_diffrn_reflns_theta_max         67.074
_diffrn_reflns_theta_min         3.983
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.97(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  25.00   1.00    2.06    --  -41.65  19.00-120.00   27
  2  ω      2.00  35.00   1.00    2.06    --  -41.65  19.00 120.00   33
  3  ω     -5.00  36.00   1.00    2.06    --  -41.65  19.00-150.00   41
  4  ω    -21.00  25.00   1.00    2.06    --  -41.65  37.00 -90.00   46
  5  ω    -83.00 -14.00   1.00    2.06    --  -41.65 125.00 120.00   69
  6  ω    -11.00  24.00   1.00    2.06    --  -41.65  37.00   0.00   35
  7  ω     -4.00  35.00   1.00    2.06    --  -41.65  19.00 -30.00   39
  8  ω    -83.00 -15.00   1.00    2.06    --  -41.65 -57.00  30.00   68
  9  ω     33.00  95.00   1.00    2.06    --   41.65-125.00 -30.00   62
 10  ω     41.00  72.00   1.00    8.22    --  111.00 -45.00 -30.00   31
 11  ω    110.00 157.00   1.00    8.22    --  111.00  77.00 -90.00   47
 12  ω     79.00 112.00   1.00    8.22    --  111.00-125.00  30.00   33
 13  ω     54.00  81.00   1.00    8.22    --  111.00 -61.00   0.00   27
 14  ω     65.00 106.00   1.00    8.22    --  111.00 -94.00-180.00   41
 15  ω     42.00  90.00   1.00    8.22    --  111.00-125.00 150.00   48
 16  ω     64.00  91.00   1.00    8.22    --  111.00 -61.00 -90.00   27
 17  ω     97.00 130.00   1.00    8.22    --  111.00 125.00 -30.00   33
 18  ω     74.00 107.00   1.00    8.22    --  111.00 -94.00-150.00   33
 19  ω     40.00  71.00   1.00    8.22    --  111.00 -45.00-120.00   31
 20  ω     41.00  72.00   1.00    8.22    --  111.00 -45.00  30.00   31
 21  ω     58.00 106.00   1.00    8.22    --  111.00 -94.00  30.00   48
 22  ω     88.00 160.00   1.00    8.22    --  111.00  30.00 120.00   72
 23  ω     46.00 105.00   1.00    8.22    --  111.00 -94.00 150.00   59
 24  ω     88.00 178.00   1.00    8.22    --  111.00  45.00 150.00   90
 25  ω    111.00 177.00   1.00    8.22    --  111.00  77.00 -30.00   66
 26  ω     57.00 107.00   1.00    8.22    --  111.00 -94.00 -60.00   50
 27  ω    103.00 168.00   1.00    8.22    --  111.00  61.00  30.00   65
 28  ω     61.00 107.00   1.00    8.22    --  111.00 -94.00  90.00   46
 29  ω     31.00  75.00   1.00    8.22    --  111.00 -94.00   0.00   44
 30  ω     78.00 103.00   1.00    8.22    --  111.00 -94.00   0.00   25
 31  ω     81.00 106.00   1.00    8.22    --  111.00 -94.00  60.00   25
 32  ω     41.00  66.00   1.00    8.22    --  111.00 -45.00 -90.00   25
 33  ω    113.00 140.00   1.00    8.22    --  111.00  77.00  60.00   27
 34  ω     30.00  88.00   1.00    8.22    --  111.00 -94.00-120.00   58
 35  ω    150.00 175.00   1.00    8.22    --  111.00  77.00 -60.00   25
 36  ω     41.00  66.00   1.00    8.22    --  111.00 -61.00 -60.00   25
 37  ω     58.00 107.00   1.00    8.22    --  111.00 -94.00 -90.00   49
 38  ω    112.00 139.00   1.00    8.22    --  111.00  77.00 -60.00   27
 39  ω     60.00  91.00   1.00    8.22    --  111.00 -61.00  30.00   31
 40  ω     50.00  75.00   1.00    8.22    --  111.00 -61.00 120.00   25
 41  ω     50.00  91.00   1.00    8.22    --  111.00 -61.00 150.00   41
 42  ω     91.00 146.00   1.00    8.22    --  111.00  45.00 -90.00   55
 43  ω    102.00 170.00   1.00    8.22    --  111.00  45.00  60.00   68
 44  ω      2.00  28.00   1.00    2.06    --   38.00  90.00 110.46   26
 45  ω    -65.00 -20.00   1.00    2.06    --  -41.65 -37.00  30.00   45
 46  ω   -115.00 -19.00   1.00    2.06    --  -41.65 -37.00-180.00   96
 47  ω    -58.00 -17.00   1.00    2.06    --  -41.65 -57.00 -90.00   41
 48  ω     27.00  78.00   1.00    2.06    --   41.65-125.00  90.00   51
 49  ω     14.00  42.00   1.00    2.06    --   46.00  81.00  43.70   28
 50  ω     15.00  42.00   1.00    2.06    --   46.00  81.00  87.84   27
 51  ω     13.00  38.00   1.00    2.06    --   46.00  82.00-177.31   25
 52  ω     14.00  39.00   1.00    2.06    --   46.00  81.00-106.34   25
 53  ω     14.00  39.00   1.00    2.06    --   46.00  79.00 -40.90   25
 54  ω     33.00  61.00   1.00    2.06    --   62.00  69.00-154.41   28
 55  ω    105.00 132.00   1.00    2.06    --   62.00  69.00-154.41   27
 56  ω     37.00  62.00   1.00    2.06    --   66.00  71.00  10.80   25
 57  ω     36.00  83.00   1.00    2.06    --   66.00  71.00 166.82   47
 58  ω     36.00  64.00   1.00    2.06    --   66.00  71.00 -21.39   28
 59  ω     41.00  68.00   1.00    2.06    --   70.00  70.00  28.45   27
 60  ω     41.00  79.00   1.00    2.06    --   70.00  69.00 -48.85   38
 61  ω    110.00 138.00   1.00    2.06    --   70.00  69.00-127.87   28
 62  ω     40.00  74.00   1.00    2.06    --   70.00  70.00  66.89   34
 63  ω     99.00 142.00   1.00    2.06    --   70.00  70.00 -88.76   43
 64  ω    104.00 137.00   1.00    2.06    --   70.00  70.00  66.89   33
 65  ω     40.00  67.00   1.00    2.06    --   70.00  70.00 -88.76   27
 66  ω     41.00  67.00   1.00    2.06    --   70.00  69.00-127.87   26
 67  ω     40.00  84.00   1.00    2.06    --   70.00  70.00 111.72   44
 68  ω     89.00 138.00   1.00    8.22    --  111.00  45.00-150.00   49
 69  ω    147.00 174.00   1.00    8.22    --  111.00  61.00  90.00   27
 70  ω     83.00 121.00   1.00    8.22    --  111.00  61.00  90.00   38
 71  ω    111.00 152.00   1.00    8.22    --  111.00  61.00 -30.00   41
 72  ω     83.00 109.00   1.00    8.22    --  111.00  61.00 -90.00   26
 73  ω    140.00 177.00   1.00    8.22    --  111.00  61.00 -90.00   37
 74  ω     90.00 117.00   1.00    8.22    --  111.00  45.00  90.00   27
 75  ω     83.00 109.00   1.00    8.22    --  111.00  61.00 -30.00   26
 76  ω    151.00 178.00   1.00    8.22    --  111.00  61.00  30.00   27
 77  ω    149.00 177.00   1.00    8.22    --  111.00  45.00 -60.00   28
 78  ω     87.00 114.00   1.00    8.22    --  111.00  45.00 -60.00   27
 79  ω     84.00 109.00   1.00    8.22    --  111.00  61.00  30.00   25
 80  ω    126.00 178.00   1.00    8.22    --  111.00  61.00-180.00   52
 81  ω     83.00 109.00   1.00    8.22    --  111.00  61.00-150.00   26
 82  ω     83.00 118.00   1.00    8.22    --  111.00  61.00-180.00   35
 83  ω     41.00  70.00   1.00    8.22    --  111.00 -45.00-150.00   29
 84  ω    143.00 170.00   1.00    8.22    --  111.00  61.00-120.00   27
 85  ω    130.00 177.00   1.00    8.22    --  111.00  61.00-150.00   47
 86  ω    124.00 156.00   1.00    8.22    --  111.00  45.00-120.00   32
 87  ω     83.00 110.00   1.00    8.22    --  111.00  61.00-120.00   27
 88  ω    145.00 163.00   1.00    8.22    --  111.00  61.00 150.00   18
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0605295000
_diffrn_orient_matrix_UB_12      0.0757978000
_diffrn_orient_matrix_UB_13      0.0155284000
_diffrn_orient_matrix_UB_21      0.0485184000
_diffrn_orient_matrix_UB_22      0.0392634000
_diffrn_orient_matrix_UB_23      -0.0653304000
_diffrn_orient_matrix_UB_31      -0.0837745000
_diffrn_orient_matrix_UB_32      -0.0593047000
_diffrn_orient_matrix_UB_33      -0.0570049000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10112
_reflns_number_total             13020
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         13020
_refine_ls_number_restraints     390
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0847
_refine_ls_restrained_S_all      1.023
_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)+(0.1445P)²+1.9653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2353
_refine_ls_wR_factor_ref         0.2551
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1A-C1 \\sim P1B-C1
 with sigma of 0.02
 P1A-C73A \\sim P1B-C73B
 with sigma of 0.02
 O1A-C73A \\sim O1B-C73B
 with sigma of 0.02
 P1A-O1A \\sim P1B-O1B
 with sigma of 0.04
 C1-C73A \\sim C1-C73B
 with sigma of 0.04
 C61-C69 \\sim C61-C69A
 with sigma of 0.02
 C61-C60 \\sim C61-C60A
 with sigma of 0.02
 C61-C70 \\sim C61-C70A
 with sigma of 0.02
 C59-C60 \\sim C59-C60A
 with sigma of 0.02
 C58-C59 \\sim C58-C59A
 with sigma of 0.02
 C58-C71 \\sim C58-C71A
 with sigma of 0.02
 C58-C72 \\sim C58-C72A
 with sigma of 0.02
 C59-C60 \\sim C59A-C60
 with sigma of 0.02
 C59-C60A \\sim C59A-C60A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P1A \\sim P1B \\sim O1A \\sim O1B \\sim C73A \\sim C73B: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
C70 \\sim C61 \\sim C69A \\sim C69 \\sim C70A \\sim C60 \\sim C60A \\sim C59A
\\sim C59 \\sim C58 \\sim C72A \\sim C72 \\sim C71A \\sim C71: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C39 \\sim C40 \\sim C23 \\sim C22 \\sim C21 \\sim C20 \\sim C37 \\sim C38:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 P1A, P1B, O1A, O1B, C73A, C73B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C70, C61, C69A, C69, C70A, C60, C60A, C59A, C59, C58, C72A, C72, C71A, C71
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C39, C40, C23, C22, C21, C20, C37, C38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(P1B)=Sof(O1B)=Sof(C73B)=1-FVAR(1)
 Sof(P1A)=Sof(O1A)=Sof(C73A)=FVAR(1)
 Sof(C59A)=Sof(H59C)=Sof(H59D)=Sof(C60A)=Sof(H60C)=Sof(H60D)=Sof(C69A)=
 Sof(H69D)=Sof(H69E)=Sof(H69F)=Sof(C70A)=Sof(H70D)=Sof(H70E)=Sof(H70F)=
 Sof(C71A)=Sof(H71D)=Sof(H71E)=Sof(H71F)=Sof(C72A)=Sof(H72D)=Sof(H72E)=
 Sof(H72F)=1-FVAR(2)
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(C69)=Sof(H69A)=
 Sof(H69B)=Sof(H69C)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(C71)=Sof(H71A)=
 Sof(H71B)=Sof(H71C)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C10(H10A,H10B), C31(H31A,H31B), C32(H32A,H32B), C49(H49A,H49B),
 C50(H50A,H50B), C59(H59A,H59B), C59A(H59C,H59D), C60(H60A,H60B), C60A(H60C,
 H60D), C22(H22A,H22B), C21(H21A,H21B)
6.b Me refined with riding coordinates:
 C40(H40A,H40B,H40C), C39(H39A,H39B,H39C), C37(H37A,H37B,H37C), C38(H38A,H38B,
 H38C)
6.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C18(H18), C25(H25), C28(H28), C35(H35), C46(H46), C53(H53), C56(H56),
 C63(H63)
6.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C),
 C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C69A(H69D,H69E,H69F), C70(H70A,H70B,
 H70C), C70A(H70D,H70E,H70F), C71(H71A,H71B,H71C), C71A(H71D,H71E,H71F),
 C72(H72A,H72B,H72C), C72A(H72D,H72E,H72F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1A P 0.38118(16) 0.68123(11) 0.68782(12) 0.0446(4) Uani 0.748(5) 1 d D U P A 1
P1B P 0.3797(4) 0.6419(5) 0.6840(3) 0.0549(18) Uani 0.252(5) 1 d D U P A 2
O1A O 0.4225(2) 0.5039(2) 0.66486(18) 0.0642(9) Uani 0.748(5) 1 d D U P A 1
O1B O 0.4318(9) 0.8217(7) 0.6716(7) 0.084(4) Uani 0.252(5) 1 d D U P A 2
C1 C 0.26348(16) 0.65357(15) 0.73435(12) 0.0305(5) Uani 1 1 d D . . . .
C2 C 0.17267(17) 0.62741(15) 0.69127(13) 0.0327(5) Uani 1 1 d . . . . .
C3 C 0.15456(18) 0.60577(16) 0.60416(13) 0.0357(5) Uani 1 1 d . . . . .
C4 C 0.04049(18) 0.60030(18) 0.59455(14) 0.0405(6) Uani 1 1 d . . . . .
H4A H 0.026925 0.655894 0.580640 0.049 Uiso 1 1 calc R U . . .
H4B H 0.010977 0.548261 0.553010 0.049 Uiso 1 1 calc R U . . .
C5 C -0.00606(18) 0.58948(19) 0.66992(14) 0.0417(6) Uani 1 1 d . . . . .
C6 C 0.08380(17) 0.61642(18) 0.72680(14) 0.0378(5) Uani 1 1 d . . . . .
C7 C 0.08298(18) 0.62950(19) 0.80566(14) 0.0417(6) Uani 1 1 d . . . . .
H7 H 0.022205 0.621238 0.829661 0.050 Uiso 1 1 calc R U . . .
C8 C 0.17306(18) 0.65497(16) 0.84894(13) 0.0347(5) Uani 1 1 d . . . . .
C9 C 0.18666(19) 0.6731(2) 0.93573(14) 0.0418(6) Uani 1 1 d . . . . .
C10 C 0.29919(19) 0.7059(2) 0.95102(14) 0.0449(6) Uani 1 1 d . . . . .
H10A H 0.325971 0.669208 0.982751 0.054 Uiso 1 1 calc R U . . .
H10B H 0.313415 0.769553 0.979419 0.054 Uiso 1 1 calc R U . . .
C11 C 0.35039(17) 0.69741(16) 0.87340(13) 0.0336(5) Uani 1 1 d . . . . .
C12 C 0.26222(17) 0.66810(15) 0.81423(13) 0.0308(5) Uani 1 1 d . . . . .
C13 C 0.1509(3) 0.5865(3) 0.96333(19) 0.0765(12) Uani 1 1 d . . . . .
H13A H 0.079934 0.565219 0.949138 0.115 Uiso 1 1 calc R U . . .
H13B H 0.162220 0.598389 1.019049 0.115 Uiso 1 1 calc R U . . .
H13C H 0.187514 0.540288 0.939556 0.115 Uiso 1 1 calc R U . . .
C14 C 0.1311(3) 0.7457(3) 0.97297(19) 0.0813(13) Uani 1 1 d . . . . .
H14A H 0.155360 0.801441 0.955661 0.122 Uiso 1 1 calc R U . . .
H14B H 0.142119 0.756957 1.028680 0.122 Uiso 1 1 calc R U . . .
H14C H 0.060088 0.725545 0.958554 0.122 Uiso 1 1 calc R U . . .
C15 C -0.0581(2) 0.4911(2) 0.66710(19) 0.0573(8) Uani 1 1 d . . . . .
H15A H -0.112092 0.472963 0.626937 0.086 Uiso 1 1 calc R U . . .
H15B H -0.085122 0.486903 0.716569 0.086 Uiso 1 1 calc R U . . .
H15C H -0.010130 0.451165 0.656019 0.086 Uiso 1 1 calc R U . . .
C16 C -0.0801(2) 0.6505(2) 0.69005(17) 0.0558(8) Uani 1 1 d . . . . .
H16A H -0.048122 0.713024 0.691365 0.084 Uiso 1 1 calc R U . . .
H16B H -0.104205 0.645951 0.740325 0.084 Uiso 1 1 calc R U . . .
H16C H -0.136007 0.632208 0.651494 0.084 Uiso 1 1 calc R U . . .
C17 C 0.20890(19) 0.67475(17) 0.56143(14) 0.0393(5) Uani 1 1 d . . . . .
C18 C 0.2066(2) 0.76613(17) 0.57011(16) 0.0442(6) Uani 1 1 d . . . . .
H18 H 0.170227 0.794394 0.609226 0.053 Uiso 1 1 calc R U . . .
C19 C 0.2577(2) 0.81720(18) 0.52148(16) 0.0456(6) Uani 1 1 d . . . . .
C24 C 0.3099(2) 0.77367(17) 0.46366(15) 0.0420(6) Uani 1 1 d . . . . .
C25 C 0.31041(19) 0.68170(17) 0.45487(13) 0.0384(5) Uani 1 1 d . . . . .
H25 H 0.345091 0.652678 0.414920 0.046 Uiso 1 1 calc R U . . .
C26 C 0.26143(18) 0.63226(16) 0.50316(13) 0.0355(5) Uani 1 1 d . . . . .
C27 C 0.25219(17) 0.53719(17) 0.50700(12) 0.0337(5) Uani 1 1 d . . . . .
C28 C 0.29685(17) 0.46999(17) 0.46667(13) 0.0358(5) Uani 1 1 d . . . . .
H28 H 0.339906 0.482899 0.428145 0.043 Uiso 1 1 calc R U . . .
C29 C 0.27956(18) 0.38362(17) 0.48175(14) 0.0361(5) Uani 1 1 d . . . . .
C30 C 0.3406(2) 0.31581(18) 0.44233(16) 0.0433(6) Uani 1 1 d . . . . .
C31 C 0.2992(3) 0.2210(2) 0.4539(2) 0.0654(9) Uani 1 1 d . . . . .
H31A H 0.240948 0.193875 0.417418 0.078 Uiso 1 1 calc R U . . .
H31B H 0.350024 0.183252 0.441813 0.078 Uiso 1 1 calc R U . . .
C32 C 0.2690(3) 0.2191(2) 0.5330(2) 0.0692(10) Uani 1 1 d . . . . .
H32A H 0.327580 0.244751 0.569401 0.083 Uiso 1 1 calc R U . . .
H32B H 0.246189 0.155633 0.536649 0.083 Uiso 1 1 calc R U . . .
C33 C 0.1864(2) 0.27195(18) 0.55643(16) 0.0460(6) Uani 1 1 d . . . . .
C34 C 0.21446(18) 0.36563(17) 0.53910(14) 0.0378(5) Uani 1 1 d . . . . .
C35 C 0.17204(18) 0.43552(17) 0.58021(13) 0.0364(5) Uani 1 1 d . . . . .
H35 H 0.129568 0.423844 0.619397 0.044 Uiso 1 1 calc R U . . .
C36 C 0.19038(17) 0.52021(17) 0.56521(12) 0.0344(5) Uani 1 1 d . . . . .
C41 C 0.0876(3) 0.2254(2) 0.5141(2) 0.0713(10) Uani 1 1 d . . . . .
H41A H 0.093019 0.221490 0.459096 0.107 Uiso 1 1 calc R U . . .
H41B H 0.036608 0.260121 0.532017 0.107 Uiso 1 1 calc R U . . .
H41C H 0.069458 0.164547 0.523709 0.107 Uiso 1 1 calc R U . . .
C42 C 0.1755(3) 0.2760(3) 0.6414(2) 0.0751(10) Uani 1 1 d . . . . .
H42A H 0.173695 0.215898 0.651697 0.113 Uiso 1 1 calc R U . . .
H42B H 0.113921 0.296322 0.656135 0.113 Uiso 1 1 calc R U . . .
H42C H 0.231974 0.318394 0.670936 0.113 Uiso 1 1 calc R U . . .
C43 C 0.3429(2) 0.3120(2) 0.35547(16) 0.0511(7) Uani 1 1 d . . . . .
H43A H 0.274997 0.295988 0.332149 0.077 Uiso 1 1 calc R U . . .
H43B H 0.380587 0.266398 0.332137 0.077 Uiso 1 1 calc R U . . .
H43C H 0.374528 0.371055 0.347097 0.077 Uiso 1 1 calc R U . . .
C44 C 0.4477(2) 0.3473(2) 0.47799(18) 0.0534(7) Uani 1 1 d . . . . .
H44A H 0.476515 0.405022 0.465442 0.080 Uiso 1 1 calc R U . . .
H44B H 0.487337 0.302140 0.457558 0.080 Uiso 1 1 calc R U . . .
H44C H 0.447488 0.354906 0.533646 0.080 Uiso 1 1 calc R U . . .
C45 C 0.42309(17) 0.63268(16) 0.86543(13) 0.0330(5) Uani 1 1 d . . . . .
C46 C 0.40680(19) 0.54205(16) 0.86493(13) 0.0378(5) Uani 1 1 d . . . . .
H46 H 0.341681 0.511463 0.870187 0.045 Uiso 1 1 calc R U . . .
C47 C 0.4844(2) 0.49380(17) 0.85682(14) 0.0405(6) Uani 1 1 d . . . . .
C48 C 0.4606(2) 0.39285(18) 0.85754(18) 0.0518(7) Uani 1 1 d . . . . .
C49 C 0.5497(3) 0.3478(2) 0.8307(3) 0.0748(11) Uani 1 1 d . . . . .
H49A H 0.541583 0.288721 0.845485 0.090 Uiso 1 1 calc R U . . .
H49B H 0.548685 0.336296 0.774187 0.090 Uiso 1 1 calc R U . . .
C50 C 0.6469(3) 0.4025(3) 0.8628(2) 0.0699(10) Uani 1 1 d . . . . .
H50A H 0.699413 0.367698 0.846953 0.084 Uiso 1 1 calc R U . . .
H50B H 0.647899 0.415332 0.919322 0.084 Uiso 1 1 calc R U . . .
C51 C 0.6684(2) 0.4909(2) 0.83633(17) 0.0495(7) Uani 1 1 d . . . . .
C52 C 0.5812(2) 0.53925(18) 0.84953(14) 0.0407(6) Uani 1 1 d . . . . .
C53 C 0.59679(18) 0.63166(18) 0.84998(14) 0.0393(5) Uani 1 1 d . . . . .
H53 H 0.661465 0.662872 0.844293 0.047 Uiso 1 1 calc R U . . .
C54 C 0.51953(18) 0.67784(16) 0.85857(13) 0.0357(5) Uani 1 1 d . . . . .
C55 C 0.51644(18) 0.77238(16) 0.85868(13) 0.0362(5) Uani 1 1 d . . . . .
C56 C 0.5895(2) 0.84332(18) 0.85015(14) 0.0430(6) Uani 1 1 d . . . . .
H56 H 0.655445 0.834129 0.843804 0.052 Uiso 1 1 calc R U . . .
C57 C 0.5678(2) 0.92866(18) 0.85070(15) 0.0488(7) Uani 1 1 d . . . . .
C58 C 0.6516(3) 1.0023(2) 0.8365(2) 0.0701(9) Uani 1 1 d D U . . .
C59 C 0.615(2) 1.0929(13) 0.8445(19) 0.079(2) Uani 0.560(7) 1 d D U P B 1
H59A H 0.623739 1.124348 0.899020 0.094 Uiso 0.560(7) 1 calc R U P B 1
H59B H 0.658120 1.131236 0.815714 0.094 Uiso 0.560(7) 1 calc R U P B 1
C59A C 0.615(3) 1.0928(16) 0.844(3) 0.082(3) Uani 0.440(7) 1 d D U P B 2
H59C H 0.673012 1.142588 0.857319 0.098 Uiso 0.440(7) 1 calc R U P B 2
H59D H 0.585868 1.094707 0.793573 0.098 Uiso 0.440(7) 1 calc R U P B 2
C60 C 0.5065(6) 1.0849(4) 0.8161(4) 0.0749(16) Uani 0.560(7) 1 d D U P B 1
H60A H 0.495170 1.051188 0.762261 0.090 Uiso 0.560(7) 1 calc R U P B 1
H60B H 0.491148 1.145605 0.819142 0.090 Uiso 0.560(7) 1 calc R U P B 1
C60A C 0.5427(7) 1.1103(5) 0.8995(5) 0.0705(18) Uani 0.440(7) 1 d D U P B 2
H60C H 0.530145 1.172255 0.904057 0.085 Uiso 0.440(7) 1 calc R U P B 2
H60D H 0.566628 1.103968 0.950224 0.085 Uiso 0.440(7) 1 calc R U P B 2
C61 C 0.4394(3) 1.0343(2) 0.8675(2) 0.0698(9) Uani 1 1 d D U . . .
C62 C 0.4698(3) 0.94185(18) 0.86168(15) 0.0500(7) Uani 1 1 d . . . . .
C63 C 0.3962(2) 0.86898(17) 0.86875(13) 0.0425(6) Uani 1 1 d . . . . .
H63 H 0.329848 0.877271 0.874639 0.051 Uiso 1 1 calc R U . . .
C64 C 0.41877(18) 0.78502(16) 0.86728(13) 0.0349(5) Uani 1 1 d . . . . .
C65 C 0.4360(3) 0.3812(2) 0.93747(19) 0.0618(8) Uani 1 1 d . . . . .
H65A H 0.492221 0.412400 0.973762 0.093 Uiso 1 1 calc R U . . .
H65B H 0.422548 0.316857 0.938150 0.093 Uiso 1 1 calc R U . . .
H65C H 0.377348 0.406876 0.952032 0.093 Uiso 1 1 calc R U . . .
C66 C 0.3736(3) 0.3446(2) 0.8005(2) 0.0664(9) Uani 1 1 d . . . . .
H66A H 0.312915 0.364422 0.818400 0.100 Uiso 1 1 calc R U . . .
H66B H 0.365627 0.279249 0.795855 0.100 Uiso 1 1 calc R U . . .
H66C H 0.386376 0.358955 0.750477 0.100 Uiso 1 1 calc R U . . .
C67 C 0.7646(2) 0.5477(3) 0.8809(2) 0.0654(9) Uani 1 1 d . . . . .
H67A H 0.752432 0.565828 0.935058 0.098 Uiso 1 1 calc R U . . .
H67B H 0.785552 0.601665 0.860257 0.098 Uiso 1 1 calc R U . . .
H67C H 0.816810 0.511785 0.875654 0.098 Uiso 1 1 calc R U . . .
C68 C 0.6868(2) 0.4751(2) 0.75101(17) 0.0544(7) Uani 1 1 d . . . . .
H68A H 0.739505 0.440010 0.740757 0.082 Uiso 1 1 calc R U . . .
H68B H 0.706869 0.533273 0.736673 0.082 Uiso 1 1 calc R U . . .
H68C H 0.625846 0.441747 0.721032 0.082 Uiso 1 1 calc R U . . .
C69 C 0.4376(8) 1.0829(5) 0.9435(4) 0.069(2) Uani 0.560(7) 1 d D U P B 1
H69A H 0.427606 1.143981 0.943123 0.103 Uiso 0.560(7) 1 calc R U P B 1
H69B H 0.500662 1.086199 0.971661 0.103 Uiso 0.560(7) 1 calc R U P B 1
H69C H 0.383236 1.052065 0.968452 0.103 Uiso 0.560(7) 1 calc R U P B 1
C69A C 0.3871(9) 1.0577(7) 0.9430(5) 0.065(2) Uani 0.440(7) 1 d D U P B 2
H69D H 0.425871 1.046257 0.985280 0.098 Uiso 0.440(7) 1 calc R U P B 2
H69E H 0.320638 1.020080 0.937846 0.098 Uiso 0.440(7) 1 calc R U P B 2
H69F H 0.381819 1.121454 0.953377 0.098 Uiso 0.440(7) 1 calc R U P B 2
C70 C 0.3321(7) 1.0194(5) 0.8223(5) 0.084(2) Uani 0.560(7) 1 d D U P B 1
H70A H 0.280926 0.989865 0.850767 0.125 Uiso 0.560(7) 1 calc R U P B 1
H70B H 0.332624 0.981332 0.771263 0.125 Uiso 0.560(7) 1 calc R U P B 1
H70C H 0.317728 1.077941 0.817638 0.125 Uiso 0.560(7) 1 calc R U P B 1
C70A C 0.3929(9) 1.0482(7) 0.8022(5) 0.079(3) Uani 0.440(7) 1 d D U P B 2
H70D H 0.329809 1.005274 0.789402 0.119 Uiso 0.440(7) 1 calc R U P B 2
H70E H 0.435713 1.039117 0.759488 0.119 Uiso 0.440(7) 1 calc R U P B 2
H70F H 0.380480 1.109910 0.811723 0.119 Uiso 0.440(7) 1 calc R U P B 2
C71 C 0.7323(8) 1.0237(9) 0.9040(6) 0.076(3) Uani 0.560(7) 1 d D U P B 1
H71A H 0.756299 0.968550 0.907333 0.115 Uiso 0.560(7) 1 calc R U P B 1
H71B H 0.703656 1.046568 0.951935 0.115 Uiso 0.560(7) 1 calc R U P B 1
H71C H 0.787740 1.069352 0.895079 0.115 Uiso 0.560(7) 1 calc R U P B 1
C71A C 0.7487(9) 1.0049(13) 0.8791(7) 0.079(3) Uani 0.440(7) 1 d D U P B 2
H71D H 0.742647 1.024512 0.934167 0.118 Uiso 0.440(7) 1 calc R U P B 2
H71E H 0.801313 1.047243 0.862527 0.118 Uiso 0.440(7) 1 calc R U P B 2
H71F H 0.764972 0.944494 0.868340 0.118 Uiso 0.440(7) 1 calc R U P B 2
C72 C 0.7007(10) 0.9731(13) 0.7608(6) 0.092(4) Uani 0.560(7) 1 d D U P B 1
H72A H 0.752166 1.022931 0.753402 0.138 Uiso 0.560(7) 1 calc R U P B 1
H72B H 0.650357 0.957143 0.717975 0.138 Uiso 0.560(7) 1 calc R U P B 1
H72C H 0.730479 0.920653 0.763157 0.138 Uiso 0.560(7) 1 calc R U P B 1
C72A C 0.6597(11) 0.9725(13) 0.7464(6) 0.073(3) Uani 0.440(7) 1 d D U P B 2
H72D H 0.710963 1.016109 0.729810 0.109 Uiso 0.440(7) 1 calc R U P B 2
H72E H 0.595872 0.970341 0.719817 0.109 Uiso 0.440(7) 1 calc R U P B 2
H72F H 0.677228 0.912592 0.734197 0.109 Uiso 0.440(7) 1 calc R U P B 2
C73A C 0.4024(3) 0.5739(3) 0.6755(2) 0.0483(9) Uani 0.748(5) 1 d D U P A 1
C73B C 0.4091(9) 0.7515(8) 0.6792(8) 0.066(4) Uani 0.252(5) 1 d D U P A 2
C23 C 0.3627(2) 0.8227(2) 0.40552(17) 0.0526(7) Uani 1 1 d . U . . .
C20 C 0.2565(3) 0.9183(2) 0.5356(2) 0.0648(9) Uani 1 1 d . U . . .
C22 C 0.3773(3) 0.9244(2) 0.4332(2) 0.0755(11) Uani 1 1 d . U . . .
H22A H 0.435177 0.944772 0.470758 0.091 Uiso 1 1 calc R U . . .
H22B H 0.392794 0.952871 0.389203 0.091 Uiso 1 1 calc R U . . .
C21 C 0.2927(4) 0.9557(2) 0.4681(3) 0.0896(13) Uani 1 1 d . U . . .
H21A H 0.237239 0.941125 0.428458 0.108 Uiso 1 1 calc R U . . .
H21B H 0.309899 1.022277 0.484533 0.108 Uiso 1 1 calc R U . . .
C40 C 0.4660(3) 0.8003(3) 0.3921(3) 0.0796(11) Uani 1 1 d . U . . .
H40A H 0.459863 0.734934 0.374086 0.119 Uiso 1 1 calc R U . . .
H40B H 0.496506 0.831099 0.353515 0.119 Uiso 1 1 calc R U . . .
H40C H 0.507486 0.820397 0.440056 0.119 Uiso 1 1 calc R U . . .
C39 C 0.3019(4) 0.7908(3) 0.3288(2) 0.0825(12) Uani 1 1 d . U . . .
H39A H 0.293737 0.725140 0.312473 0.124 Uiso 1 1 calc R U . . .
H39B H 0.236634 0.807478 0.334458 0.124 Uiso 1 1 calc R U . . .
H39C H 0.336381 0.819452 0.290479 0.124 Uiso 1 1 calc R U . . .
C37 C 0.1508(4) 0.9344(3) 0.5437(5) 0.152(3) Uani 1 1 d . U . . .
H37A H 0.110142 0.903333 0.496809 0.228 Uiso 1 1 calc R U . . .
H37B H 0.123176 0.911062 0.587076 0.228 Uiso 1 1 calc R U . . .
H37C H 0.151206 0.999307 0.552591 0.228 Uiso 1 1 calc R U . . .
C38 C 0.3212(6) 0.9649(3) 0.6064(3) 0.148(3) Uani 1 1 d . U . . .
H38A H 0.296510 0.939730 0.649685 0.222 Uiso 1 1 calc R U . . .
H38B H 0.389263 0.955892 0.598763 0.222 Uiso 1 1 calc R U . . .
H38C H 0.320224 1.029617 0.617021 0.222 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
P1A C1 1.861(3) . ?
P1A C73A 1.706(5) . ?
P1B C1 1.874(6) . ?
P1B C73B 1.688(12) . ?
O1A C73A 1.143(6) . ?
O1B C73B 1.110(13) . ?
C1 C2 1.398(3) . ?
C1 C12 1.403(3) . ?
C2 C3 1.531(3) . ?
C2 C6 1.392(3) . ?
C3 C4 1.559(3) . ?
C3 C17 1.536(3) . ?
C3 C36 1.532(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.537(4) . ?
C5 C6 1.520(3) . ?
C5 C15 1.546(4) . ?
C5 C16 1.511(4) . ?
C6 C7 1.386(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(3) . ?
C8 C9 1.522(3) . ?
C8 C12 1.390(3) . ?
C9 C10 1.537(4) . ?
C9 C13 1.524(4) . ?
C9 C14 1.521(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.567(3) . ?
C11 C12 1.528(3) . ?
C11 C45 1.528(3) . ?
C11 C64 1.526(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.393(4) . ?
C17 C26 1.403(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.411(4) . ?
C19 C24 1.402(4) . ?
C19 C20 1.533(4) . ?
C24 C25 1.397(4) . ?
C24 C23 1.534(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(3) . ?
C26 C27 1.467(3) . ?
C27 C28 1.385(4) . ?
C27 C36 1.399(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.395(4) . ?
C29 C30 1.531(3) . ?
C29 C34 1.418(4) . ?
C30 C31 1.530(4) . ?
C30 C43 1.547(4) . ?
C30 C44 1.542(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.492(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.535(4) . ?
C33 C34 1.526(3) . ?
C33 C41 1.517(4) . ?
C33 C42 1.523(4) . ?
C34 C35 1.403(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.370(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.375(3) . ?
C45 C54 1.402(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.403(4) . ?
C47 C48 1.536(3) . ?
C47 C52 1.410(4) . ?
C48 C49 1.556(5) . ?
C48 C65 1.520(4) . ?
C48 C66 1.526(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.475(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.519(4) . ?
C51 C52 1.524(4) . ?
C51 C67 1.545(5) . ?
C51 C68 1.532(4) . ?
C52 C53 1.402(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.379(4) . ?
C54 C55 1.468(3) . ?
C55 C56 1.381(4) . ?
C55 C64 1.400(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.402(4) . ?
C57 C58 1.532(4) . ?
C57 C62 1.413(5) . ?
C58 C59 1.552(10) . ?
C58 C59A 1.553(13) . ?
C58 C71 1.561(10) . ?
C58 C71A 1.511(12) . ?
C58 C72 1.549(10) . ?
C58 C72A 1.597(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.54(3) . ?
C59A H59C 0.9900 . ?
C59A H59D 0.9900 . ?
C59A C60A 1.44(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.547(7) . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C60A C61 1.672(9) . ?
C61 C62 1.543(4) . ?
C61 C69 1.414(8) . ?
C61 C69A 1.554(10) . ?
C61 C70 1.620(9) . ?
C61 C70A 1.394(9) . ?
C62 C63 1.399(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.383(4) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C69A H69D 0.9800 . ?
C69A H69E 0.9800 . ?
C69A H69F 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?
C23 C22 1.518(4) . ?
C23 C40 1.536(5) . ?
C23 C39 1.529(5) . ?
C20 C21 1.505(6) . ?
C20 C37 1.524(6) . ?
C20 C38 1.499(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.447(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
C73A P1A C1 92.93(17) . . ?
C73B P1B C1 94.8(6) . . ?
C2 C1 P1A 120.71(18) . . ?
C2 C1 P1B 118.5(2) . . ?
C2 C1 C12 118.0(2) . . ?
C12 C1 P1A 120.86(18) . . ?
C12 C1 P1B 121.9(2) . . ?
C1 C2 C3 128.0(2) . . ?
C6 C2 C1 120.8(2) . . ?
C6 C2 C3 111.2(2) . . ?
C2 C3 C4 101.74(19) . . ?
C2 C3 C17 116.99(19) . . ?
C2 C3 C36 112.9(2) . . ?
C17 C3 C4 109.9(2) . . ?
C36 C3 C4 114.72(19) . . ?
C36 C3 C17 101.12(19) . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 C3 109.42(19) . . ?
C5 C4 H4A 109.8 . . ?
C5 C4 H4B 109.8 . . ?
C4 C5 C15 112.1(2) . . ?
C6 C5 C4 102.24(19) . . ?
C6 C5 C15 110.5(2) . . ?
C16 C5 C4 111.4(2) . . ?
C16 C5 C6 111.8(2) . . ?
C16 C5 C15 108.8(2) . . ?
C2 C6 C5 112.5(2) . . ?
C7 C6 C2 120.9(2) . . ?
C7 C6 C5 126.6(2) . . ?
C6 C7 H7 120.7 . . ?
C6 C7 C8 118.6(2) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 C9 126.0(2) . . ?
C12 C8 C7 121.0(2) . . ?
C12 C8 C9 113.0(2) . . ?
C8 C9 C10 102.78(19) . . ?
C8 C9 C13 110.1(2) . . ?
C13 C9 C10 111.8(3) . . ?
C14 C9 C8 111.1(2) . . ?
C14 C9 C10 110.9(3) . . ?
C14 C9 C13 110.0(3) . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
C9 C10 C11 109.88(19) . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
C12 C11 C10 102.68(19) . . ?
C12 C11 C45 114.30(18) . . ?
C45 C11 C10 112.8(2) . . ?
C64 C11 C10 112.4(2) . . ?
C64 C11 C12 113.97(19) . . ?
C64 C11 C45 101.10(19) . . ?
C1 C12 C11 128.1(2) . . ?
C8 C12 C1 120.6(2) . . ?
C8 C12 C11 111.3(2) . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C15 H15A 109.5 . . ?
C5 C15 H15B 109.5 . . ?
C5 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5 C16 H16A 109.5 . . ?
C5 C16 H16B 109.5 . . ?
C5 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C3 129.5(2) . . ?
C18 C17 C26 119.9(2) . . ?
C26 C17 C3 110.4(2) . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C20 118.7(3) . . ?
C24 C19 C18 118.5(2) . . ?
C24 C19 C20 122.8(3) . . ?
C19 C24 C23 121.9(2) . . ?
C25 C24 C19 120.1(2) . . ?
C25 C24 C23 117.8(2) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2(2) . . ?
C26 C25 H25 119.4 . . ?
C17 C26 C27 108.8(2) . . ?
C25 C26 C17 119.4(2) . . ?
C25 C26 C27 131.8(2) . . ?
C28 C27 C26 130.8(2) . . ?
C28 C27 C36 120.4(2) . . ?
C36 C27 C26 108.7(2) . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.0(2) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 C30 118.5(2) . . ?
C28 C29 C34 118.6(2) . . ?
C34 C29 C30 122.6(2) . . ?
C29 C30 C43 112.0(2) . . ?
C29 C30 C44 107.5(2) . . ?
C31 C30 C29 111.0(2) . . ?
C31 C30 C43 108.4(3) . . ?
C31 C30 C44 109.8(3) . . ?
C44 C30 C43 108.1(2) . . ?
C30 C31 H31A 108.8 . . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 C30 113.7(3) . . ?
C32 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
C31 C32 C33 113.3(3) . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C34 C33 C32 109.1(2) . . ?
C41 C33 C32 112.1(3) . . ?
C41 C33 C34 108.6(2) . . ?
C41 C33 C42 108.0(3) . . ?
C42 C33 C32 106.8(3) . . ?
C42 C33 C34 112.2(2) . . ?
C29 C34 C33 122.3(2) . . ?
C35 C34 C29 119.2(2) . . ?
C35 C34 C33 118.5(2) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 C34 121.6(2) . . ?
C36 C35 H35 119.2 . . ?
C27 C36 C3 110.8(2) . . ?
C35 C36 C3 130.0(2) . . ?
C35 C36 C27 119.2(2) . . ?
C33 C41 H41A 109.5 . . ?
C33 C41 H41B 109.5 . . ?
C33 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C33 C42 H42A 109.5 . . ?
C33 C42 H42B 109.5 . . ?
C33 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C30 C43 H43A 109.5 . . ?
C30 C43 H43B 109.5 . . ?
C30 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C30 C44 H44A 109.5 . . ?
C30 C44 H44B 109.5 . . ?
C30 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C11 129.9(2) . . ?
C46 C45 C54 119.2(2) . . ?
C54 C45 C11 110.9(2) . . ?
C45 C46 H46 119.3 . . ?
C45 C46 C47 121.4(2) . . ?
C47 C46 H46 119.3 . . ?
C46 C47 C48 118.4(2) . . ?
C46 C47 C52 119.4(2) . . ?
C52 C47 C48 122.2(2) . . ?
C47 C48 C49 110.2(3) . . ?
C65 C48 C47 109.6(2) . . ?
C65 C48 C49 110.8(3) . . ?
C65 C48 C66 110.0(3) . . ?
C66 C48 C47 110.4(2) . . ?
C66 C48 C49 105.8(3) . . ?
C48 C49 H49A 108.8 . . ?
C48 C49 H49B 108.8 . . ?
H49A C49 H49B 107.7 . . ?
C50 C49 C48 113.6(3) . . ?
C50 C49 H49A 108.8 . . ?
C50 C49 H49B 108.8 . . ?
C49 C50 H50A 109.3 . . ?
C49 C50 H50B 109.3 . . ?
C49 C50 C51 111.7(3) . . ?
H50A C50 H50B 107.9 . . ?
C51 C50 H50A 109.3 . . ?
C51 C50 H50B 109.3 . . ?
C50 C51 C52 110.2(2) . . ?
C50 C51 C67 107.4(3) . . ?
C50 C51 C68 111.3(3) . . ?
C52 C51 C67 112.0(3) . . ?
C52 C51 C68 108.3(2) . . ?
C68 C51 C67 107.6(3) . . ?
C47 C52 C51 122.6(2) . . ?
C53 C52 C47 118.7(2) . . ?
C53 C52 C51 118.6(2) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 C52 120.9(2) . . ?
C54 C53 H53 119.5 . . ?
C45 C54 C55 108.4(2) . . ?
C53 C54 C45 120.5(2) . . ?
C53 C54 C55 131.0(2) . . ?
C56 C55 C54 131.5(3) . . ?
C56 C55 C64 119.9(2) . . ?
C64 C55 C54 108.6(2) . . ?
C55 C56 H56 119.5 . . ?
C55 C56 C57 121.1(3) . . ?
C57 C56 H56 119.5 . . ?
C56 C57 C58 117.8(3) . . ?
C56 C57 C62 118.9(2) . . ?
C62 C57 C58 123.3(3) . . ?
C57 C58 C59 110.2(12) . . ?
C57 C58 C59A 110.0(16) . . ?
C57 C58 C71 108.2(6) . . ?
C57 C58 C72 112.5(7) . . ?
C57 C58 C72A 101.7(7) . . ?
C59 C58 C71 102.6(14) . . ?
C59A C58 C72A 102.4(18) . . ?
C71A C58 C57 113.2(8) . . ?
C71A C58 C59A 117.2(19) . . ?
C71A C58 C72A 110.7(8) . . ?
C72 C58 C59 114.2(14) . . ?
C72 C58 C71 108.5(7) . . ?
C58 C59 H59A 108.4 . . ?
C58 C59 H59B 108.4 . . ?
H59A C59 H59B 107.5 . . ?
C60 C59 C58 115.4(19) . . ?
C60 C59 H59A 108.4 . . ?
C60 C59 H59B 108.4 . . ?
C58 C59A H59C 108.0 . . ?
C58 C59A H59D 108.0 . . ?
H59C C59A H59D 107.3 . . ?
C60A C59A C58 117(2) . . ?
C60A C59A H59C 108.0 . . ?
C60A C59A H59D 108.0 . . ?
C59 C60 H60A 110.1 . . ?
C59 C60 H60B 110.1 . . ?
C59 C60 C61 108.1(11) . . ?
H60A C60 H60B 108.4 . . ?
C61 C60 H60A 110.1 . . ?
C61 C60 H60B 110.1 . . ?
C59A C60A H60C 110.5 . . ?
C59A C60A H60D 110.5 . . ?
C59A C60A C61 106.4(18) . . ?
H60C C60A H60D 108.6 . . ?
C61 C60A H60C 110.5 . . ?
C61 C60A H60D 110.5 . . ?
C60 C61 C70 100.9(5) . . ?
C62 C61 C60 107.0(4) . . ?
C62 C61 C60A 105.0(4) . . ?
C62 C61 C69A 108.9(4) . . ?
C62 C61 C70 109.0(4) . . ?
C69 C61 C60 115.0(5) . . ?
C69 C61 C62 113.8(5) . . ?
C69 C61 C70 110.3(6) . . ?
C69A C61 C60A 93.9(6) . . ?
C70A C61 C60A 113.5(6) . . ?
C70A C61 C62 116.8(5) . . ?
C70A C61 C69A 115.9(7) . . ?
C57 C62 C61 122.9(3) . . ?
C63 C62 C57 119.4(3) . . ?
C63 C62 C61 117.6(3) . . ?
C62 C63 H63 119.6 . . ?
C64 C63 C62 120.9(3) . . ?
C64 C63 H63 119.6 . . ?
C55 C64 C11 110.9(2) . . ?
C63 C64 C11 129.2(2) . . ?
C63 C64 C55 119.8(2) . . ?
C48 C65 H65A 109.5 . . ?
C48 C65 H65B 109.5 . . ?
C48 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C48 C66 H66A 109.5 . . ?
C48 C66 H66B 109.5 . . ?
C48 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C51 C67 H67A 109.5 . . ?
C51 C67 H67B 109.5 . . ?
C51 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C51 C68 H68A 109.5 . . ?
C51 C68 H68B 109.5 . . ?
C51 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C61 C69 H69A 109.5 . . ?
C61 C69 H69B 109.5 . . ?
C61 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C61 C69A H69D 109.5 . . ?
C61 C69A H69E 109.5 . . ?
C61 C69A H69F 109.5 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
C61 C70 H70A 109.5 . . ?
C61 C70 H70B 109.5 . . ?
C61 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C61 C70A H70D 109.5 . . ?
C61 C70A H70E 109.5 . . ?
C61 C70A H70F 109.5 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C58 C71 H71A 109.5 . . ?
C58 C71 H71B 109.5 . . ?
C58 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C58 C71A H71D 109.5 . . ?
C58 C71A H71E 109.5 . . ?
C58 C71A H71F 109.5 . . ?
H71D C71A H71E 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
C58 C72 H72A 109.5 . . ?
C58 C72 H72B 109.5 . . ?
C58 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C58 C72A H72D 109.5 . . ?
C58 C72A H72E 109.5 . . ?
C58 C72A H72F 109.5 . . ?
H72D C72A H72E 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
O1A C73A P1A 175.3(4) . . ?
O1B C73B P1B 175.1(15) . . ?
C24 C23 C40 111.7(2) . . ?
C22 C23 C24 111.2(3) . . ?
C22 C23 C40 106.9(3) . . ?
C22 C23 C39 111.3(3) . . ?
C39 C23 C24 108.6(3) . . ?
C39 C23 C40 107.1(3) . . ?
C21 C20 C19 110.5(3) . . ?
C21 C20 C37 105.9(4) . . ?
C37 C20 C19 110.4(3) . . ?
C38 C20 C19 108.3(4) . . ?
C38 C20 C21 110.6(4) . . ?
C38 C20 C37 111.1(5) . . ?
C23 C22 H22A 108.6 . . ?
C23 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C21 C22 C23 114.5(3) . . ?
C21 C22 H22A 108.6 . . ?
C21 C22 H22B 108.6 . . ?
C20 C21 H21A 108.1 . . ?
C20 C21 H21B 108.1 . . ?
C22 C21 C20 116.6(4) . . ?
C22 C21 H21A 108.1 . . ?
C22 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
C23 C40 H40A 109.5 . . ?
C23 C40 H40B 109.5 . . ?
C23 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C23 C39 H39A 109.5 . . ?
C23 C39 H39B 109.5 . . ?
C23 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C20 C37 H37A 109.5 . . ?
C20 C37 H37B 109.5 . . ?
C20 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C20 C38 H38A 109.5 . . ?
C20 C38 H38B 109.5 . . ?
C20 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
P1A C1 C2 C3 8.4(3) . . . . ?
P1A C1 C2 C6 -172.8(2) . . . . ?
P1A C1 C12 C8 174.21(19) . . . . ?
P1A C1 C12 C11 -6.5(3) . . . . ?
P1B C1 C2 C3 -12.5(4) . . . . ?
P1B C1 C2 C6 166.3(3) . . . . ?
P1B C1 C12 C8 -164.4(3) . . . . ?
P1B C1 C12 C11 14.9(4) . . . . ?
C1 C2 C3 C4 -169.5(2) . . . . ?
C1 C2 C3 C17 -49.7(3) . . . . ?
C1 C2 C3 C36 67.1(3) . . . . ?
C1 C2 C6 C5 179.0(2) . . . . ?
C1 C2 C6 C7 -1.2(4) . . . . ?
C2 C1 C12 C8 1.2(3) . . . . ?
C2 C1 C12 C11 -179.5(2) . . . . ?
C2 C3 C4 C5 -17.0(3) . . . . ?
C2 C3 C17 C18 -57.5(4) . . . . ?
C2 C3 C17 C26 127.0(2) . . . . ?
C2 C3 C36 C27 -128.1(2) . . . . ?
C2 C3 C36 C35 50.7(3) . . . . ?
C2 C6 C7 C8 0.7(4) . . . . ?
C3 C2 C6 C5 -2.0(3) . . . . ?
C3 C2 C6 C7 177.8(2) . . . . ?
C3 C4 C5 C6 16.0(3) . . . . ?
C3 C4 C5 C15 -102.4(2) . . . . ?
C3 C4 C5 C16 135.5(2) . . . . ?
C3 C17 C18 C19 -176.0(2) . . . . ?
C3 C17 C26 C25 176.0(2) . . . . ?
C3 C17 C26 C27 -4.2(3) . . . . ?
C4 C3 C17 C18 57.8(3) . . . . ?
C4 C3 C17 C26 -117.7(2) . . . . ?
C4 C3 C36 C27 116.0(2) . . . . ?
C4 C3 C36 C35 -65.3(3) . . . . ?
C4 C5 C6 C2 -8.7(3) . . . . ?
C4 C5 C6 C7 171.5(3) . . . . ?
C5 C6 C7 C8 -179.4(3) . . . . ?
C6 C2 C3 C4 11.7(3) . . . . ?
C6 C2 C3 C17 131.4(2) . . . . ?
C6 C2 C3 C36 -111.8(2) . . . . ?
C6 C7 C8 C9 179.5(2) . . . . ?
C6 C7 C8 C12 0.7(4) . . . . ?
C7 C8 C9 C10 -175.4(3) . . . . ?
C7 C8 C9 C13 65.3(4) . . . . ?
C7 C8 C9 C14 -56.7(4) . . . . ?
C7 C8 C12 C1 -1.7(4) . . . . ?
C7 C8 C12 C11 178.9(2) . . . . ?
C8 C9 C10 C11 -5.6(3) . . . . ?
C9 C8 C12 C1 179.4(2) . . . . ?
C9 C8 C12 C11 0.0(3) . . . . ?
C9 C10 C11 C12 5.6(3) . . . . ?
C9 C10 C11 C45 -118.0(2) . . . . ?
C9 C10 C11 C64 128.5(2) . . . . ?
C10 C11 C12 C1 177.3(2) . . . . ?
C10 C11 C12 C8 -3.4(3) . . . . ?
C10 C11 C45 C46 60.9(3) . . . . ?
C10 C11 C45 C54 -118.4(2) . . . . ?
C10 C11 C64 C55 119.5(2) . . . . ?
C10 C11 C64 C63 -60.9(3) . . . . ?
C11 C45 C46 C47 179.9(2) . . . . ?
C11 C45 C54 C53 -179.4(2) . . . . ?
C11 C45 C54 C55 -2.0(3) . . . . ?
C12 C1 C2 C3 -178.6(2) . . . . ?
C12 C1 C2 C6 0.2(3) . . . . ?
C12 C8 C9 C10 3.5(3) . . . . ?
C12 C8 C9 C13 -115.8(3) . . . . ?
C12 C8 C9 C14 122.1(3) . . . . ?
C12 C11 C45 C46 -55.9(3) . . . . ?
C12 C11 C45 C54 124.8(2) . . . . ?
C12 C11 C64 C55 -124.2(2) . . . . ?
C12 C11 C64 C63 55.4(3) . . . . ?
C13 C9 C10 C11 112.6(3) . . . . ?
C14 C9 C10 C11 -124.3(3) . . . . ?
C15 C5 C6 C2 110.8(3) . . . . ?
C15 C5 C6 C7 -69.0(4) . . . . ?
C16 C5 C6 C2 -128.0(3) . . . . ?
C16 C5 C6 C7 52.2(4) . . . . ?
C17 C3 C4 C5 -141.7(2) . . . . ?
C17 C3 C36 C27 -2.2(2) . . . . ?
C17 C3 C36 C35 176.5(2) . . . . ?
C17 C18 C19 C24 0.7(4) . . . . ?
C17 C18 C19 C20 -177.4(3) . . . . ?
C17 C26 C27 C28 -173.8(2) . . . . ?
C17 C26 C27 C36 2.7(3) . . . . ?
C18 C17 C26 C25 0.0(4) . . . . ?
C18 C17 C26 C27 179.7(2) . . . . ?
C18 C19 C24 C25 0.2(4) . . . . ?
C18 C19 C24 C23 176.6(2) . . . . ?
C18 C19 C20 C21 -166.3(3) . . . . ?
C18 C19 C20 C37 -49.5(5) . . . . ?
C18 C19 C20 C38 72.4(5) . . . . ?
C19 C24 C25 C26 -1.1(4) . . . . ?
C19 C24 C23 C22 17.4(4) . . . . ?
C19 C24 C23 C40 136.7(3) . . . . ?
C19 C24 C23 C39 -105.4(3) . . . . ?
C19 C20 C21 C22 -41.3(5) . . . . ?
C24 C19 C20 C21 15.6(5) . . . . ?
C24 C19 C20 C37 132.5(4) . . . . ?
C24 C19 C20 C38 -105.7(4) . . . . ?
C24 C25 C26 C17 1.0(4) . . . . ?
C24 C25 C26 C27 -178.7(2) . . . . ?
C24 C23 C22 C21 -42.0(5) . . . . ?
C25 C24 C23 C22 -166.3(3) . . . . ?
C25 C24 C23 C40 -46.9(4) . . . . ?
C25 C24 C23 C39 71.0(3) . . . . ?
C25 C26 C27 C28 5.9(4) . . . . ?
C25 C26 C27 C36 -177.6(2) . . . . ?
C26 C17 C18 C19 -0.8(4) . . . . ?
C26 C27 C28 C29 177.7(2) . . . . ?
C26 C27 C36 C3 -0.1(2) . . . . ?
C26 C27 C36 C35 -179.0(2) . . . . ?
C27 C28 C29 C30 -172.6(2) . . . . ?
C27 C28 C29 C34 0.5(3) . . . . ?
C28 C27 C36 C3 176.9(2) . . . . ?
C28 C27 C36 C35 -2.1(3) . . . . ?
C28 C29 C30 C31 -169.7(3) . . . . ?
C28 C29 C30 C43 -48.3(3) . . . . ?
C28 C29 C30 C44 70.3(3) . . . . ?
C28 C29 C34 C33 176.4(2) . . . . ?
C28 C29 C34 C35 -1.9(3) . . . . ?
C29 C30 C31 C32 -41.9(4) . . . . ?
C29 C34 C35 C36 1.4(4) . . . . ?
C30 C29 C34 C33 -10.8(4) . . . . ?
C30 C29 C34 C35 170.9(2) . . . . ?
C30 C31 C32 C33 61.4(4) . . . . ?
C31 C32 C33 C34 -49.9(4) . . . . ?
C31 C32 C33 C41 70.5(4) . . . . ?
C31 C32 C33 C42 -171.4(3) . . . . ?
C32 C33 C34 C29 25.5(4) . . . . ?
C32 C33 C34 C35 -156.2(3) . . . . ?
C33 C34 C35 C36 -177.0(2) . . . . ?
C34 C29 C30 C31 17.5(4) . . . . ?
C34 C29 C30 C43 138.9(3) . . . . ?
C34 C29 C30 C44 -102.5(3) . . . . ?
C34 C35 C36 C3 -178.1(2) . . . . ?
C34 C35 C36 C27 0.6(3) . . . . ?
C36 C3 C4 C5 105.2(2) . . . . ?
C36 C3 C17 C18 179.5(2) . . . . ?
C36 C3 C17 C26 3.9(2) . . . . ?
C36 C27 C28 C29 1.5(3) . . . . ?
C41 C33 C34 C29 -97.0(3) . . . . ?
C41 C33 C34 C35 81.3(3) . . . . ?
C42 C33 C34 C29 143.7(3) . . . . ?
C42 C33 C34 C35 -38.1(4) . . . . ?
C43 C30 C31 C32 -165.3(3) . . . . ?
C44 C30 C31 C32 76.8(4) . . . . ?
C45 C11 C12 C1 -60.2(3) . . . . ?
C45 C11 C12 C8 119.1(2) . . . . ?
C45 C11 C64 C55 -1.1(2) . . . . ?
C45 C11 C64 C63 178.5(2) . . . . ?
C45 C46 C47 C48 179.4(2) . . . . ?
C45 C46 C47 C52 0.4(4) . . . . ?
C45 C54 C55 C56 -176.8(2) . . . . ?
C45 C54 C55 C64 1.3(3) . . . . ?
C46 C45 C54 C53 1.2(3) . . . . ?
C46 C45 C54 C55 178.6(2) . . . . ?
C46 C47 C48 C49 167.9(3) . . . . ?
C46 C47 C48 C65 -69.9(3) . . . . ?
C46 C47 C48 C66 51.4(3) . . . . ?
C46 C47 C52 C51 -176.7(2) . . . . ?
C46 C47 C52 C53 -0.5(4) . . . . ?
C47 C48 C49 C50 42.3(4) . . . . ?
C47 C52 C53 C54 1.0(4) . . . . ?
C48 C47 C52 C51 4.3(4) . . . . ?
C48 C47 C52 C53 -179.5(2) . . . . ?
C48 C49 C50 C51 -63.7(4) . . . . ?
C49 C50 C51 C52 50.6(4) . . . . ?
C49 C50 C51 C67 172.9(3) . . . . ?
C49 C50 C51 C68 -69.5(4) . . . . ?
C50 C51 C52 C47 -22.1(4) . . . . ?
C50 C51 C52 C53 161.8(3) . . . . ?
C51 C52 C53 C54 177.3(2) . . . . ?
C52 C47 C48 C49 -13.1(4) . . . . ?
C52 C47 C48 C65 109.1(3) . . . . ?
C52 C47 C48 C66 -129.7(3) . . . . ?
C52 C53 C54 C45 -1.4(4) . . . . ?
C52 C53 C54 C55 -178.0(2) . . . . ?
C53 C54 C55 C56 0.1(4) . . . . ?
C53 C54 C55 C64 178.3(2) . . . . ?
C54 C45 C46 C47 -0.8(3) . . . . ?
C54 C55 C56 C57 178.6(2) . . . . ?
C54 C55 C64 C11 0.0(3) . . . . ?
C54 C55 C64 C63 -179.7(2) . . . . ?
C55 C56 C57 C58 -176.7(3) . . . . ?
C55 C56 C57 C62 1.2(4) . . . . ?
C56 C55 C64 C11 178.3(2) . . . . ?
C56 C55 C64 C63 -1.3(3) . . . . ?
C56 C57 C58 C59 -176.4(14) . . . . ?
C56 C57 C58 C59A -176.6(18) . . . . ?
C56 C57 C58 C71 -64.9(5) . . . . ?
C56 C57 C58 C71A -43.3(7) . . . . ?
C56 C57 C58 C72 54.9(8) . . . . ?
C56 C57 C58 C72A 75.5(7) . . . . ?
C56 C57 C62 C61 176.6(3) . . . . ?
C56 C57 C62 C63 -2.4(4) . . . . ?
C57 C58 C59 C60 -36(2) . . . . ?
C57 C58 C59A C60A 34(4) . . . . ?
C57 C62 C63 C64 1.8(4) . . . . ?
C58 C57 C62 C61 -5.6(4) . . . . ?
C58 C57 C62 C63 175.4(3) . . . . ?
C58 C59 C60 C61 65(2) . . . . ?
C58 C59A C60A C61 -67(3) . . . . ?
C59 C60 C61 C62 -58.1(10) . . . . ?
C59 C60 C61 C69 69.3(11) . . . . ?
C59 C60 C61 C70 -172.0(10) . . . . ?
C59A C60A C61 C62 59.1(13) . . . . ?
C59A C60A C61 C69A 169.9(13) . . . . ?
C59A C60A C61 C70A -69.6(15) . . . . ?
C60 C61 C62 C57 32.1(5) . . . . ?
C60 C61 C62 C63 -148.8(4) . . . . ?
C60A C61 C62 C57 -26.0(5) . . . . ?
C60A C61 C62 C63 153.1(4) . . . . ?
C61 C62 C63 C64 -177.3(2) . . . . ?
C62 C57 C58 C59 5.8(14) . . . . ?
C62 C57 C58 C59A 5.6(19) . . . . ?
C62 C57 C58 C71 117.3(5) . . . . ?
C62 C57 C58 C71A 138.8(6) . . . . ?
C62 C57 C58 C72 -122.9(7) . . . . ?
C62 C57 C58 C72A -102.4(7) . . . . ?
C62 C63 C64 C11 -179.5(2) . . . . ?
C62 C63 C64 C55 0.1(4) . . . . ?
C64 C11 C12 C1 55.4(3) . . . . ?
C64 C11 C12 C8 -125.3(2) . . . . ?
C64 C11 C45 C46 -178.8(2) . . . . ?
C64 C11 C45 C54 1.9(2) . . . . ?
C64 C55 C56 C57 0.7(4) . . . . ?
C65 C48 C49 C50 -79.1(4) . . . . ?
C66 C48 C49 C50 161.7(3) . . . . ?
C67 C51 C52 C47 -141.6(3) . . . . ?
C67 C51 C52 C53 42.2(3) . . . . ?
C68 C51 C52 C47 99.9(3) . . . . ?
C68 C51 C52 C53 -76.3(3) . . . . ?
C69 C61 C62 C57 -96.0(6) . . . . ?
C69 C61 C62 C63 83.1(6) . . . . ?
C69A C61 C62 C57 -125.6(5) . . . . ?
C69A C61 C62 C63 53.5(6) . . . . ?
C70 C61 C62 C57 140.5(5) . . . . ?
C70 C61 C62 C63 -40.4(5) . . . . ?
C70A C61 C62 C57 100.7(7) . . . . ?
C70A C61 C62 C63 -80.2(7) . . . . ?
C71 C58 C59 C60 -150.6(17) . . . . ?
C71A C58 C59A C60A -98(3) . . . . ?
C72 C58 C59 C60 92(2) . . . . ?
C72A C58 C59A C60A 141(3) . . . . ?
C73A P1A C1 C2 -93.0(2) . . . . ?
C73A P1A C1 C12 94.2(2) . . . . ?
C73B P1B C1 C2 99.4(5) . . . . ?
C73B P1B C1 C12 -95.0(6) . . . . ?
C23 C24 C25 C26 -177.6(2) . . . . ?
C23 C22 C21 C20 57.3(6) . . . . ?
C20 C19 C24 C25 178.3(3) . . . . ?
C20 C19 C24 C23 -5.4(4) . . . . ?
C40 C23 C22 C21 -164.2(4) . . . . ?
C39 C23 C22 C21 79.2(5) . . . . ?
C37 C20 C21 C22 -160.9(4) . . . . ?
C38 C20 C21 C22 78.5(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.948 1006.3 152.0 ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.246
_oxdiff_exptl_absorpt_empirical_full_min 0.691
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_4
_database_code_depnum_ccdc_archive 'CCDC 2537504'
loop_
_audit_author_name
_audit_author_address
'John S. Wenger'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2026-04-20 deposited with the CCDC.	2026-04-29 downloaded from the CCDC.
;
_audit_creation_date             2026-04-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H36 K N2 O6, C72 H90 P'
_chemical_formula_sum            'C90 H126 K N2 O6 P'
_chemical_formula_weight         1401.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C90 H114 P1 K1 O6 N2'
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'
K K 0.3868 1.0657 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.4751(6)
_cell_length_b                   22.2366(3)
_cell_length_c                   29.9474(5)
_cell_angle_alpha                90
_cell_angle_beta                 117.452(2)
_cell_angle_gamma                90
_cell_volume                     16236.2(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    25720
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      75.4590
_cell_measurement_theta_min      3.1800
_cell_oxdiff_angle_alpha         89.972(2)
_cell_oxdiff_angle_beta          117.442(3)
_cell_oxdiff_angle_gamma         89.983(2)
_cell_oxdiff_length_a            27.4802(8)
_cell_oxdiff_length_b            22.2334(6)
_cell_oxdiff_length_c            29.9435(8)
_cell_oxdiff_measurement_reflns_used 21674
_cell_oxdiff_volume              16236.3(8)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.164
_exptl_absorpt_correction_T_max  0.92901
_exptl_absorpt_correction_T_min  0.92901
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       sphere
_exptl_crystal_F_000             6096
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0806
0 1 0 0.0609
-2 -1 -1 0.0705
1 2 0 0.0668
1 0 0 0.0836
-1 0 0 0.0627
0 -2 -1 0.0690
0 2 1 0.0735
-2 0 1 0.0683
1 -1 -1 0.0824
2 0 -1 0.0973
-1 1 1 0.0832
-1 -1 2 0.0822
2 2 -1 0.0720
2 1 2 0.0788
0 -1 2 0.1032
-1 1 -2 0.1113
1 2 -1 0.0708
1 -2 -1 0.0755
2 -1 -1 0.0888
2 1 0 0.0790
-1 -2 -1 0.0649
1 0 -2 0.1182
2 1 -2 0.0955
-1 0 2 0.0573
0 1 2 0.0753
1 -1 -2 0.0909
2 -1 -2 0.0853
1 -2 -2 0.0734

_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.141
_exptl_crystal_size_rad          0.082
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0005 -1.0000 -0.0000 -0.0264 -0.0380 -0.0516
-0.0005 1.0000 0.0000 0.0264 0.0380 0.0516
-1.9997 -1.0008 -0.9988 0.0683 0.0394 -0.1570
0.9989 2.0004 -0.0005 0.0321 0.0335 0.1450
1.0000 0.0004 -0.0005 -0.0207 -0.0425 0.0419
-1.0000 -0.0004 0.0005 0.0207 0.0425 -0.0419
0.0007 -2.0000 -0.9999 0.0005 -0.0836 -0.1248
-0.0007 2.0000 0.9999 -0.0005 0.0836 0.1248
-1.9996 -0.0008 1.0009 -0.0118 0.0926 -0.0621
1.0002 -0.9996 -1.0004 0.0061 -0.0881 -0.0313
1.9996 0.0008 -1.0009 0.0118 -0.0926 0.0621
-1.0002 0.9996 1.0004 -0.0061 0.0881 0.0313
-0.9987 -1.0005 2.0002 -0.1122 0.0196 -0.0502
1.9985 2.0009 -1.0009 0.0646 -0.0165 0.1653
2.0001 1.0007 1.9986 -0.1216 -0.0319 0.1786
0.0012 -1.0001 1.9997 -0.1329 -0.0229 -0.0083
-1.0012 0.9997 -1.9991 0.1537 0.0654 -0.0335
0.9985 2.0005 -1.0003 0.0853 0.0259 0.1234
1.0007 -1.9996 -1.0004 -0.0203 -0.1261 -0.0829
2.0001 -0.9992 -1.0010 -0.0146 -0.1306 0.0105
1.9994 1.0008 -0.0011 -0.0151 -0.0470 0.1353
-0.9992 -2.0004 -0.9994 0.0212 -0.0411 -0.1667
0.9993 0.0005 -2.0002 0.0858 -0.0576 -0.0014
1.9987 1.0009 -2.0008 0.0915 -0.0621 0.0921
-0.9993 -0.0005 2.0002 -0.0858 0.0576 0.0014
0.0002 0.9999 1.9997 -0.0801 0.0531 0.0948
0.9998 -0.9996 -2.0003 0.0594 -0.0956 -0.0529
1.9998 -0.9992 -2.0008 0.0387 -0.1381 -0.0111
1.0003 -1.9996 -2.0003 0.0330 -0.1336 -0.1045

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            61439
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.310
_diffrn_reflns_theta_min         3.326
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  36.00   1.00   15.00    --  -42.53  19.00 120.00   41
  2  ω    -15.00  30.00   1.00   15.00    --  -42.53  38.00 150.00   45
  3  ω     -2.00  33.00   1.00   15.00    --  -42.53  19.00  60.00   35
  4  ω     -5.00  36.00   1.00   15.00    --  -42.53  19.00 -90.00   41
  5  ω      3.00  35.00   1.00   15.00    --  -42.53  19.00  30.00   32
  6  ω     80.00 106.00   1.00   15.00    --   42.53 178.00-180.00   26
  7  ω     48.00  78.00   1.00   60.00    --  111.00 -61.00 -90.00   30
  8  ω    109.00 164.00   1.00   60.00    --  111.00  77.00 150.00   55
  9  ω     40.00  66.00   1.00   60.00    --  111.00 -45.00 120.00   26
 10  ω    106.00 166.00   1.00   60.00    --  111.00  77.00  60.00   60
 11  ω     42.00  69.00   1.00   60.00    --  111.00 -45.00 -30.00   27
 12  ω    106.00 170.00   1.00   60.00    --  111.00  77.00  90.00   64
 13  ω    132.00 158.00   1.00   60.00    --  111.00  45.00 150.00   26
 14  ω     54.00  89.00   1.00   60.00    --  111.00 -61.00 -60.00   35
 15  ω     99.00 125.00   1.00   60.00    --  111.00  45.00 150.00   26
 16  ω    135.00 173.00   1.00   60.00    --  111.00  61.00 120.00   38
 17  ω     40.00  68.00   1.00   60.00    --  111.00 -45.00  60.00   28
 18  ω     69.00 123.00   1.00   60.00    --  111.00 -77.00  60.00   54
 19  ω     55.00 108.00   1.00   60.00    --  111.00-125.00  90.00   53
 20  ω      8.00  33.00   1.00   15.00    --   38.00  72.00 120.89   25
 21  ω      3.00  30.00   1.00   15.00    --   38.00  88.00 -93.45   27
 22  ω      2.00  27.00   1.00   15.00    --   38.00  90.00  28.88   25
 23  ω    -85.00 -23.00   1.00   15.00    --  -42.53 -38.00 -60.00   62
 24  ω     -4.00  36.00   1.00   15.00    --  -42.53  19.00   0.00   40
 25  ω     59.00 122.00   1.00   15.00    --   42.53-178.00  60.00   63
 26  ω     27.00  78.00   1.00   15.00    --   42.53 -99.00-180.00   51
 27  ω     14.00  39.00   1.00   15.00    --   46.00  79.00  14.38   25
 28  ω     14.00  40.00   1.00   15.00    --   46.00  80.00 145.04   26
 29  ω    120.00 178.00   1.00   60.00    --  111.00  61.00-150.00   58
 30  ω     41.00 122.00   1.00   60.00    --  111.00 -77.00-180.00   81
 31  ω      3.00  29.00   1.00   15.00    --  -42.66  19.00-180.00   26
 32  ω    130.00 170.00   1.00   60.00    --  111.00 125.00 -60.00   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0207712000
_diffrn_orient_matrix_UB_12      0.0263899000
_diffrn_orient_matrix_UB_13      -0.0532624000
_diffrn_orient_matrix_UB_21      -0.0425061000
_diffrn_orient_matrix_UB_22      0.0379800000
_diffrn_orient_matrix_UB_23      0.0075836000
_diffrn_orient_matrix_UB_31      0.0418681000
_diffrn_orient_matrix_UB_32      0.0516034000
_diffrn_orient_matrix_UB_33      0.0216110000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13515
_reflns_number_total             16656
_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 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.143a (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1111
_refine_ls_number_reflns         16656
_refine_ls_number_restraints     576
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0787
_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)+(0.1527P)²+20.2194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2339
_refine_ls_wR_factor_ref         0.2511
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-H1
 1.22 with sigma of 0.02
 N2-C90 \\sim N2-C90A
 with sigma of 0.02
 O4-C89 \\sim O4-C89A
 with sigma of 0.02
 C90-C89 \\sim C90A-C89A
 with sigma of 0.02
 N2-C89 \\sim N2-C89A
 with sigma of 0.04
 O4-C90 \\sim O4-C90A
 with sigma of 0.04
 C61-C69 \\sim C61-C69A
 with sigma of 0.02
 C61-C60 \\sim C61-C60A
 with sigma of 0.02
 C61-C70 \\sim C61-C70A
 with sigma of 0.02
 C59-C60 \\sim C59-C60A
 with sigma of 0.02
 C33-C32 \\sim C33-C32A
 with sigma of 0.02
 C30-C31 \\sim C30-C31A
 with sigma of 0.02
 C32-C31 \\sim C32A-C31A
 with sigma of 0.02
 C33-C31 \\sim C33-C31A
 with sigma of 0.04
 C30-C32 \\sim C30-C32A
 with sigma of 0.04
 C30-C44 \\sim C30-C44A
 with sigma of 0.02
 C30-C43 \\sim C30-C43A
 with sigma of 0.02
 C43-C31A \\sim C43A-C31A
 with sigma of 0.02
 C23-C22 \\sim C23-C22A
 with sigma of 0.02
 C20-C21 \\sim C20-C21A
 with sigma of 0.02
 C22-C21 \\sim C22A-C21A
 with sigma of 0.02
 C23-C21 \\sim C23-C21A
 with sigma of 0.04
 C20-C22 \\sim C20-C22A
 with sigma of 0.04
 C20-C37 \\sim C20-C37A
 with sigma of 0.02
 C20-C38 \\sim C20-C38A
 with sigma of 0.02
 C48-C49 \\sim C48-C49A
 with sigma of 0.02
 C48-C65 \\sim C48-C65A
 with sigma of 0.02
 C48-C66 \\sim C48-C66A
 with sigma of 0.02
 C50-C49 \\sim C50-C49A
 with sigma of 0.02
 C51-C50 \\sim C51-C50A
 with sigma of 0.02
 C51-C68 \\sim C51-C68A
 with sigma of 0.02
 C51-C67 \\sim C51-C67A
 with sigma of 0.02
 C50-C49 \\sim C50A-C49
 with sigma of 0.02
 C50-C49A \\sim C50A-C49A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N1 \\sim C85 \\sim C86 \\sim O1 \\sim C87 \\sim C88 \\sim O4 \\sim C89 \\sim
C89A \\sim C90A \\sim C90 \\sim N2: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 2A
C65 \\sim C48 \\sim C66 \\sim C49 \\sim C50 \\sim C67 \\sim C68: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C69A \\sim C69 \\sim C70A \\sim C70 \\sim C61 \\sim C60A \\sim C60 \\sim C59
\\sim C58 \\sim C71 \\sim C72: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 2A
C65 \\sim C65A \\sim C48 \\sim C66A \\sim C66 \\sim C49A \\sim C49 \\sim C50
\\sim C50A \\sim C67 \\sim C67A \\sim C68 \\sim C68A \\sim C51: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 N1, C85, C86, O1, C87, C88, O4, C89, C89A, C90A, C90, N2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C65, C48, C66, C49, C50, C67, C68
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C69A, C69, C70A, C70, C61, C60A, C60, C59, C58, C71, C72
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C65, C65A, C48, C66A, C66, C49A, C49, C50, C50A, C67, C67A, C68, C68A, C51
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C89A)=Sof(H89C)=Sof(H89D)=Sof(C90A)=Sof(H90C)=Sof(H90D)=1-FVAR(1)
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(C89)=Sof(H89A)=Sof(H89B)=FVAR(1)
 Sof(H59C)=Sof(H59D)=Sof(C60A)=Sof(H60C)=Sof(H60D)=Sof(C70A)=Sof(H70D)=
 Sof(H70E)=Sof(H70F)=Sof(C69A)=Sof(H69D)=Sof(H69E)=Sof(H69F)=1-FVAR(2)
 Sof(H59A)=Sof(H59B)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C60)=Sof(H60A)=
 Sof(H60B)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=FVAR(2)
 Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32C)=Sof(H32D)=Sof(C43A)=
 Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(3)
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C31)=
 Sof(H31A)=Sof(H31B)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(3)
 Sof(C22A)=Sof(H22C)=Sof(H22D)=Sof(C21A)=Sof(H21C)=Sof(H21D)=Sof(C38A)=
 Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C37A)=Sof(H37D)=Sof(H37E)=Sof(H37F)=1-FVAR(4)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C38)=
 Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C21)=Sof(H21A)=Sof(H21B)=FVAR(4)
 Sof(C49A)=Sof(H49C)=Sof(H49D)=Sof(C65A)=Sof(H65D)=Sof(H65E)=Sof(H65F)=
 Sof(C66A)=Sof(H66D)=Sof(H66E)=Sof(H66F)=Sof(C50A)=Sof(H50C)=Sof(H50D)=
 Sof(C68A)=Sof(H68D)=Sof(H68E)=Sof(H68F)=Sof(C67A)=Sof(H67D)=Sof(H67E)=
 Sof(H67F)=1-FVAR(5)
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C65)=Sof(H65A)=
 Sof(H65B)=Sof(H65C)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(C68)=Sof(H68A)=
 Sof(H68B)=Sof(H68C)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=FVAR(5)
6.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C10(H10A,H10B), C75(H75A,H75B), C85(H85A,H85B), C77(H77A,H77B),
 C73(H73A,H73B), C81(H81B,H81A), C74(H74A,H74B), C76(H76A,H76B), C86(H86A,H86B),
  C78(H78A,H78B), C82(H82B,H82A), C87(H87A,H87B), C32(H32A,H32B), C50(H50A,
 H50B), C80(H80A,H80B), C79(H79A,H79B), C83(H83A,H83B), C88(H88A,H88B),
 C31(H31A,H31B), C49(H49A,H49B), C22(H22A,H22B), C84(H84A,H84B), C90(H90A,H90B),
  C21(H21A,H21B), C89(H89A,H89B), C89A(H89C,H89D), C90A(H90C,H90D), C59(H59A,
 H59B), C59(H59C,H59D), C60(H60A,H60B), C60A(H60C,H60D), C31A(H31C,H31D),
 C32A(H32C,H32D), C22A(H22C,H22D), C21A(H21C,H21D), C49A(H49C,H49D), C50A(H50C,
 H50D)
6.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C35(H35), C18(H18), C25(H25), C7(H7), C63(H63), C46(H46), C56(H56),
 C53(H53)
6.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C16(H16A,H16B,H16C), C15(H15A,H15B,
 H15C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C41(H41A,
 H41B,H41C), C44(H44A,H44B,H44C), C65(H65A,H65B,H65C), C72(H72A,H72B,H72C),
 C37(H37A,H37B,H37C), C66(H66A,H66B,H66C), C71(H71A,H71B,H71C), C43(H43A,H43B,
 H43C), C38(H38A,H38B,H38C), C68(H68A,H68B,H68C), C67(H67A,H67B,H67C), C69(H69A,
 H69B,H69C), C70(H70A,H70B,H70C), C70A(H70D,H70E,H70F), C69A(H69D,H69E,H69F),
 C43A(H43D,H43E,H43F), C44A(H44D,H44E,H44F), C38A(H38D,H38E,H38F), C37A(H37D,
 H37E,H37F), C65A(H65D,H65E,H65F), C66A(H66D,H66E,H66F), C68A(H68D,H68E,H68F),
 C67A(H67D,H67E,H67F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.13303(3) 0.63721(3) 0.26502(2) 0.05230(18) Uani 1 1 d . . . . .
P1 P 0.28086(3) 0.48778(3) 0.37736(3) 0.0509(2) Uani 1 1 d D . . . .
O2 O 0.15574(10) 0.59899(11) 0.35711(10) 0.0700(6) Uani 1 1 d . . . . .
O5 O 0.08315(10) 0.52940(10) 0.27773(9) 0.0659(6) Uani 1 1 d . . . . .
O6 O 0.14895(10) 0.57657(11) 0.19245(9) 0.0688(6) Uani 1 1 d . . . . .
O1 O 0.13671(11) 0.76027(11) 0.27465(9) 0.0684(6) Uani 1 1 d . U . . .
O3 O 0.23744(10) 0.60533(12) 0.28408(10) 0.0704(6) Uani 1 1 d . . . . .
C26 C 0.27636(10) 0.40809(11) 0.24668(8) 0.0372(5) Uani 1 1 d . . . . .
C27 C 0.22865(10) 0.37395(11) 0.24234(9) 0.0377(5) Uani 1 1 d . . . . .
C36 C 0.24100(10) 0.35103(10) 0.29012(8) 0.0373(5) Uani 1 1 d . . . . .
C3 C 0.30190(10) 0.35992(10) 0.32614(8) 0.0364(5) Uani 1 1 d . . . . .
C17 C 0.31716(10) 0.40564(11) 0.29693(8) 0.0366(5) Uani 1 1 d . . . . .
C28 C 0.17793(11) 0.36260(11) 0.20214(9) 0.0416(5) Uani 1 1 d . . . . .
H28 H 0.169786 0.377799 0.169802 0.050 Uiso 1 1 calc R U . . .
C24 C 0.33574(11) 0.46942(11) 0.22512(9) 0.0413(5) Uani 1 1 d . . . . .
C35 C 0.20134(11) 0.32120(11) 0.29730(9) 0.0408(5) Uani 1 1 d . . . . .
H35 H 0.208941 0.308759 0.330223 0.049 Uiso 1 1 calc R U . . .
C1 C 0.31016(10) 0.41779(10) 0.40693(8) 0.0372(5) Uani 1 1 d . . . . .
C18 C 0.36551(10) 0.43654(12) 0.31125(9) 0.0413(5) Uani 1 1 d . . . . .
H18 H 0.392772 0.435426 0.345428 0.050 Uiso 1 1 calc R U . . .
C2 C 0.31773(10) 0.36680(10) 0.38204(8) 0.0362(5) Uani 1 1 d . . . . .
C19 C 0.37528(11) 0.46974(12) 0.27620(9) 0.0422(5) Uani 1 1 d . . . . .
C64 C 0.26809(12) 0.46738(12) 0.49209(9) 0.0437(5) Uani 1 1 d . . . . .
C5 C 0.34377(11) 0.26434(11) 0.37348(9) 0.0425(5) Uani 1 1 d . . . . .
C6 C 0.33932(10) 0.31273(11) 0.40700(9) 0.0391(5) Uani 1 1 d . . . . .
C25 C 0.28638(10) 0.43871(11) 0.21138(9) 0.0405(5) Uani 1 1 d . . . . .
H25 H 0.259171 0.438836 0.177166 0.049 Uiso 1 1 calc R U . . .
C12 C 0.32816(11) 0.40942(11) 0.45947(9) 0.0396(5) Uani 1 1 d . . . . .
C8 C 0.34946(12) 0.35489(11) 0.48382(9) 0.0436(5) Uani 1 1 d . . . . .
C34 C 0.14976(11) 0.30882(11) 0.25675(10) 0.0417(5) Uani 1 1 d . . . . .
C7 C 0.35522(12) 0.30578(11) 0.45801(9) 0.0448(6) Uani 1 1 d . . . . .
H7 H 0.369539 0.268684 0.474635 0.054 Uiso 1 1 calc R U . . .
C29 C 0.13806(11) 0.32881(12) 0.20835(9) 0.0434(5) Uani 1 1 d . . . . .
C23 C 0.34473(12) 0.49978(13) 0.18331(10) 0.0477(6) Uani 1 1 d D . . . .
C45 C 0.34687(11) 0.51835(12) 0.50009(9) 0.0447(6) Uani 1 1 d . . . . .
C4 C 0.33393(12) 0.30098(11) 0.32665(9) 0.0438(5) Uani 1 1 d . . . . .
H4A H 0.312208 0.277115 0.295872 0.053 Uiso 1 1 calc R U . . .
H4B H 0.369406 0.311464 0.327582 0.053 Uiso 1 1 calc R U . . .
C63 C 0.22354(12) 0.43085(12) 0.47954(9) 0.0467(6) Uani 1 1 d . . . . .
H63 H 0.223965 0.391326 0.467684 0.056 Uiso 1 1 calc R U . . .
C11 C 0.32506(11) 0.45448(12) 0.49643(9) 0.0438(5) Uani 1 1 d . . . . .
C55 C 0.26557(12) 0.52705(12) 0.50594(9) 0.0466(6) Uani 1 1 d . . . . .
C9 C 0.36365(13) 0.35561(13) 0.53905(10) 0.0508(6) Uani 1 1 d . . . . .
C62 C 0.17689(12) 0.45053(13) 0.48381(10) 0.0484(6) Uani 1 1 d . . . . .
N1 N 0.22422(12) 0.69066(12) 0.34839(11) 0.0618(6) Uani 1 1 d . U . . .
C54 C 0.31375(12) 0.55908(12) 0.50996(10) 0.0473(6) Uani 1 1 d . . . . .
C57 C 0.17702(12) 0.50892(13) 0.50219(10) 0.0488(6) Uani 1 1 d . . . . .
C46 C 0.39316(12) 0.53847(12) 0.49920(10) 0.0478(6) Uani 1 1 d . . . . .
H46 H 0.415381 0.510838 0.492522 0.057 Uiso 1 1 calc R U . . .
C47 C 0.40892(12) 0.59944(13) 0.50796(10) 0.0494(6) Uani 1 1 d . . . . .
C56 C 0.22086(12) 0.54669(13) 0.51159(10) 0.0492(6) Uani 1 1 d . . . . .
H56 H 0.220231 0.586859 0.522110 0.059 Uiso 1 1 calc R U . . .
C14 C 0.30170(14) 0.21419(12) 0.36208(11) 0.0542(7) Uani 1 1 d . . . . .
H14A H 0.305305 0.197395 0.393715 0.081 Uiso 1 1 calc R U . . .
H14B H 0.308138 0.182474 0.342687 0.081 Uiso 1 1 calc R U . . .
H14C H 0.264676 0.230505 0.342515 0.081 Uiso 1 1 calc R U . . .
C33 C 0.10845(12) 0.27329(13) 0.26784(11) 0.0507(6) Uani 1 1 d D . . . .
C52 C 0.37707(13) 0.63924(13) 0.52042(11) 0.0542(7) Uani 1 1 d . . . . .
C13 C 0.40110(13) 0.23618(13) 0.39645(11) 0.0532(7) Uani 1 1 d . . . . .
H13A H 0.428708 0.268020 0.405568 0.080 Uiso 1 1 calc R U . . .
H13B H 0.403885 0.209187 0.371856 0.080 Uiso 1 1 calc R U . . .
H13C H 0.407368 0.213313 0.426604 0.080 Uiso 1 1 calc R U . . .
C53 C 0.32981(13) 0.61852(13) 0.52067(11) 0.0547(7) Uani 1 1 d . . . . .
H53 H 0.307940 0.645558 0.528345 0.066 Uiso 1 1 calc R U . . .
C10 C 0.36232(13) 0.42352(13) 0.54841(9) 0.0520(6) Uani 1 1 d . . . . .
H10A H 0.399888 0.440333 0.563105 0.062 Uiso 1 1 calc R U . . .
H10B H 0.347199 0.430763 0.572227 0.062 Uiso 1 1 calc R U . . .
C30 C 0.08430(12) 0.31352(15) 0.16177(11) 0.0548(7) Uani 1 1 d D . . . .
C58 C 0.13042(13) 0.53225(16) 0.51208(12) 0.0593(7) Uani 1 1 d . U . . .
C20 C 0.42859(12) 0.50560(15) 0.29542(11) 0.0538(7) Uani 1 1 d D . . . .
C16 C 0.32196(16) 0.31954(15) 0.54883(12) 0.0631(8) Uani 1 1 d . . . . .
H16A H 0.331164 0.322473 0.584507 0.095 Uiso 1 1 calc R U . . .
H16B H 0.322953 0.277284 0.539984 0.095 Uiso 1 1 calc R U . . .
H16C H 0.285101 0.335796 0.528264 0.095 Uiso 1 1 calc R U . . .
N2 N 0.03629(13) 0.58613(14) 0.17690(14) 0.0766(8) Uani 1 1 d D U . . .
C48 C 0.45823(14) 0.62013(16) 0.50191(12) 0.0595(7) Uani 1 1 d D U . . .
C61 C 0.12825(14) 0.40745(14) 0.46840(12) 0.0576(7) Uani 1 1 d D U . . .
C15 C 0.42102(15) 0.32974(16) 0.57253(11) 0.0626(8) Uani 1 1 d . . . . .
H15A H 0.447863 0.349467 0.564432 0.094 Uiso 1 1 calc R U . . .
H15B H 0.420934 0.286402 0.566543 0.094 Uiso 1 1 calc R U . . .
H15C H 0.430822 0.336854 0.607974 0.094 Uiso 1 1 calc R U . . .
C75 C 0.14435(15) 0.53823(15) 0.36532(14) 0.0638(8) Uani 1 1 d . . . . .
H75A H 0.114041 0.537587 0.374501 0.077 Uiso 1 1 calc R U . . .
H75B H 0.177200 0.520286 0.393354 0.077 Uiso 1 1 calc R U . . .
C85 C 0.23136(16) 0.75276(15) 0.33494(15) 0.0670(8) Uani 1 1 d . U . . .
H85A H 0.243788 0.751284 0.308742 0.080 Uiso 1 1 calc R U . . .
H85B H 0.260502 0.772609 0.364944 0.080 Uiso 1 1 calc R U . . .
O4 O 0.03794(14) 0.70300(19) 0.22371(16) 0.1252(14) Uani 1 1 d D U . . .
C77 C 0.06688(17) 0.49552(15) 0.23250(15) 0.0687(9) Uani 1 1 d . . . . .
H77A H 0.054555 0.455009 0.236620 0.082 Uiso 1 1 calc R U . . .
H77B H 0.098523 0.490688 0.225475 0.082 Uiso 1 1 calc R U . . .
C39 C 0.3459(2) 0.45254(17) 0.14747(14) 0.0816(12) Uani 1 1 d . . . . .
H39A H 0.374693 0.423093 0.166202 0.122 Uiso 1 1 calc R U . . .
H39B H 0.353440 0.471777 0.121864 0.122 Uiso 1 1 calc R U . . .
H39C H 0.310296 0.432147 0.131111 0.122 Uiso 1 1 calc R U . . .
C73 C 0.20723(16) 0.68981(16) 0.38796(14) 0.0668(8) Uani 1 1 d . . . . .
H73A H 0.173854 0.714776 0.377130 0.080 Uiso 1 1 calc R U . . .
H73B H 0.236485 0.708392 0.418643 0.080 Uiso 1 1 calc R U . . .
C40 C 0.29947(19) 0.5438(2) 0.15346(18) 0.0865(13) Uani 1 1 d . . . . .
H40A H 0.264925 0.521884 0.134810 0.130 Uiso 1 1 calc R U . . .
H40B H 0.308496 0.565444 0.129761 0.130 Uiso 1 1 calc R U . . .
H40C H 0.295585 0.572480 0.176433 0.130 Uiso 1 1 calc R U . . .
C42 C 0.0898(2) 0.31188(19) 0.29903(18) 0.0850(13) Uani 1 1 d . . . . .
H42A H 0.070162 0.347189 0.279443 0.128 Uiso 1 1 calc R U . . .
H42B H 0.121904 0.324967 0.329768 0.128 Uiso 1 1 calc R U . . .
H42C H 0.065448 0.288365 0.307996 0.128 Uiso 1 1 calc R U . . .
C81 C 0.24570(16) 0.57918(18) 0.24648(14) 0.0712(9) Uani 1 1 d . . . . .
H81B H 0.278684 0.553265 0.261645 0.085 Uiso 1 1 calc R U . . .
H81A H 0.252257 0.610939 0.226709 0.085 Uiso 1 1 calc R U . . .
C51 C 0.39396(16) 0.70491(16) 0.53489(17) 0.0783(10) Uani 1 1 d D U . . .
C74 C 0.19539(17) 0.62728(17) 0.40102(14) 0.0709(9) Uani 1 1 d . . . . .
H74A H 0.229522 0.603162 0.415689 0.085 Uiso 1 1 calc R U . . .
H74B H 0.181668 0.630199 0.426252 0.085 Uiso 1 1 calc R U . . .
C76 C 0.12881(16) 0.50296(16) 0.31880(15) 0.0698(9) Uani 1 1 d . . . . .
H76A H 0.160237 0.501165 0.311203 0.084 Uiso 1 1 calc R U . . .
H76B H 0.119563 0.461330 0.323875 0.084 Uiso 1 1 calc R U . . .
C86 C 0.18034(18) 0.78990(15) 0.31598(15) 0.0712(8) Uani 1 1 d . U . . .
H86A H 0.170128 0.796133 0.343313 0.085 Uiso 1 1 calc R U . . .
H86B H 0.186987 0.829766 0.305105 0.085 Uiso 1 1 calc R U . . .
C78 C 0.02141(16) 0.52710(18) 0.18960(16) 0.0729(9) Uani 1 1 d . . . . .
H78A H 0.008091 0.500933 0.159518 0.088 Uiso 1 1 calc R U . . .
H78B H -0.009314 0.532841 0.197792 0.088 Uiso 1 1 calc R U . . .
C82 C 0.19750(16) 0.54243(18) 0.21244(15) 0.0705(9) Uani 1 1 d . . . . .
H82B H 0.203617 0.526433 0.184582 0.085 Uiso 1 1 calc R U . . .
H82A H 0.193603 0.507850 0.231372 0.085 Uiso 1 1 calc R U . . .
C87 C 0.08769(19) 0.7923(2) 0.25658(16) 0.0826(10) Uani 1 1 d . U . . .
H87A H 0.093594 0.833997 0.248427 0.099 Uiso 1 1 calc R U . . .
H87B H 0.075395 0.794225 0.282853 0.099 Uiso 1 1 calc R U . . .
C32 C 0.0614(2) 0.2477(3) 0.2195(2) 0.0539(14) Uani 0.690(12) 1 d D . P A 1
H32A H 0.074812 0.212218 0.208367 0.065 Uiso 0.690(12) 1 calc R U P A 1
H32B H 0.031362 0.234254 0.226606 0.065 Uiso 0.690(12) 1 calc R U P A 1
C41 C 0.13542(19) 0.21669(19) 0.2982(2) 0.0953(15) Uani 1 1 d . . . . .
H41A H 0.162573 0.228107 0.332267 0.143 Uiso 1 1 calc R U . . .
H41B H 0.153599 0.194594 0.281748 0.143 Uiso 1 1 calc R U . . .
H41C H 0.107355 0.191085 0.300023 0.143 Uiso 1 1 calc R U . . .
C44 C 0.0602(4) 0.3699(5) 0.1293(4) 0.073(3) Uani 0.690(12) 1 d D . P A 1
H44A H 0.054442 0.401176 0.149460 0.109 Uiso 0.690(12) 1 calc R U P A 1
H44B H 0.025094 0.359858 0.100394 0.109 Uiso 0.690(12) 1 calc R U P A 1
H44C H 0.085744 0.384752 0.117340 0.109 Uiso 0.690(12) 1 calc R U P A 1
C50 C 0.4520(2) 0.7175(2) 0.5436(2) 0.0634(13) Uani 0.792(13) 1 d D U P B 5
H50A H 0.458010 0.761505 0.544355 0.076 Uiso 0.792(13) 1 calc R U P B 5
H50B H 0.478643 0.700651 0.576407 0.076 Uiso 0.792(13) 1 calc R U P B 5
C80 C 0.28359(15) 0.63797(19) 0.31835(17) 0.0777(11) Uani 1 1 d . . . . .
H80A H 0.288253 0.674687 0.302026 0.093 Uiso 1 1 calc R U . . .
H80B H 0.317079 0.613119 0.329536 0.093 Uiso 1 1 calc R U . . .
C79 C 0.27480(15) 0.65464(18) 0.36254(16) 0.0743(10) Uani 1 1 d . . . . .
H79A H 0.272579 0.617446 0.379683 0.089 Uiso 1 1 calc R U . . .
H79B H 0.306823 0.677973 0.386715 0.089 Uiso 1 1 calc R U . . .
C83 C 0.10494(17) 0.5481(2) 0.15137(14) 0.0797(11) Uani 1 1 d . . . . .
H83A H 0.101350 0.506241 0.160663 0.096 Uiso 1 1 calc R U . . .
H83B H 0.112843 0.546772 0.122303 0.096 Uiso 1 1 calc R U . . .
C88 C 0.0454(2) 0.7633(3) 0.21141(17) 0.1004(13) Uani 1 1 d . U . . .
H88A H 0.010446 0.785756 0.199116 0.120 Uiso 1 1 calc R U . . .
H88B H 0.056683 0.763019 0.184456 0.120 Uiso 1 1 calc R U . . .
C31 C 0.03978(18) 0.2936(3) 0.17805(19) 0.0522(13) Uani 0.690(12) 1 d D . P A 1
H31A H 0.027145 0.329346 0.189511 0.063 Uiso 0.690(12) 1 calc R U P A 1
H31B H 0.007784 0.276599 0.148550 0.063 Uiso 0.690(12) 1 calc R U P A 1
C49 C 0.4609(3) 0.6895(2) 0.5018(2) 0.0648(14) Uani 0.792(13) 1 d D U P B 5
H49A H 0.497185 0.702037 0.505589 0.078 Uiso 0.792(13) 1 calc R U P B 5
H49B H 0.432597 0.704721 0.468992 0.078 Uiso 0.792(13) 1 calc R U P B 5
C65 C 0.5121(3) 0.5966(3) 0.5449(3) 0.0749(16) Uani 0.792(13) 1 d D U P B 5
H65A H 0.516155 0.612098 0.577043 0.112 Uiso 0.792(13) 1 calc R U P B 5
H65B H 0.543020 0.610194 0.539669 0.112 Uiso 0.792(13) 1 calc R U P B 5
H65C H 0.511355 0.552562 0.545245 0.112 Uiso 0.792(13) 1 calc R U P B 5
C72 C 0.1003(2) 0.5831(2) 0.4754(2) 0.0942(13) Uani 1 1 d . U . . .
H72A H 0.126212 0.615492 0.479503 0.141 Uiso 1 1 calc R U . . .
H72B H 0.071079 0.598573 0.482320 0.141 Uiso 1 1 calc R U . . .
H72C H 0.084342 0.567782 0.440851 0.141 Uiso 1 1 calc R U . . .
C37 C 0.4776(4) 0.4639(5) 0.3128(4) 0.061(2) Uani 0.481(12) 1 d D . P C 1
H37A H 0.476772 0.435057 0.337217 0.092 Uiso 0.481(12) 1 calc R U P C 1
H37B H 0.511514 0.487521 0.328715 0.092 Uiso 0.481(12) 1 calc R U P C 1
H37C H 0.476337 0.442120 0.283854 0.092 Uiso 0.481(12) 1 calc R U P C 1
C22 C 0.4052(3) 0.5200(5) 0.2051(3) 0.053(2) Uani 0.481(12) 1 d D . P C 1
H22A H 0.428562 0.484495 0.209008 0.063 Uiso 0.481(12) 1 calc R U P C 1
H22B H 0.409061 0.548089 0.181320 0.063 Uiso 0.481(12) 1 calc R U P C 1
C84 C 0.05252(18) 0.5807(2) 0.13677(16) 0.0866(12) Uani 1 1 d . . . . .
H84A H 0.055763 0.621513 0.125288 0.104 Uiso 1 1 calc R U . . .
H84B H 0.022991 0.559496 0.107911 0.104 Uiso 1 1 calc R U . . .
C66 C 0.4509(5) 0.5992(4) 0.4501(3) 0.081(2) Uani 0.792(13) 1 d D U P B 5
H66A H 0.451096 0.555183 0.449015 0.121 Uiso 0.792(13) 1 calc R U P B 5
H66B H 0.481002 0.614955 0.444542 0.121 Uiso 0.792(13) 1 calc R U P B 5
H66C H 0.415881 0.614264 0.423671 0.121 Uiso 0.792(13) 1 calc R U P B 5
C71 C 0.15367(19) 0.5564(3) 0.56593(17) 0.120(2) Uani 1 1 d . U . . .
H71A H 0.171644 0.523647 0.589821 0.181 Uiso 1 1 calc R U . . .
H71B H 0.123792 0.572842 0.571461 0.181 Uiso 1 1 calc R U . . .
H71C H 0.180449 0.588150 0.570953 0.181 Uiso 1 1 calc R U . . .
C43 C 0.0927(4) 0.2623(5) 0.1323(4) 0.087(3) Uani 0.690(12) 1 d D . P A 1
H43A H 0.120013 0.274146 0.121498 0.131 Uiso 0.690(12) 1 calc R U P A 1
H43B H 0.057897 0.253169 0.102681 0.131 Uiso 0.690(12) 1 calc R U P A 1
H43C H 0.105650 0.226519 0.153742 0.131 Uiso 0.690(12) 1 calc R U P A 1
C38 C 0.4373(4) 0.5421(5) 0.3433(3) 0.062(2) Uani 0.481(12) 1 d D . P C 1
H38A H 0.404197 0.565492 0.335889 0.094 Uiso 0.481(12) 1 calc R U P C 1
H38B H 0.468532 0.569421 0.352913 0.094 Uiso 0.481(12) 1 calc R U P C 1
H38C H 0.444599 0.514254 0.371041 0.094 Uiso 0.481(12) 1 calc R U P C 1
C90 C -0.0056(3) 0.6317(3) 0.1546(3) 0.0661(17) Uani 0.542(9) 1 d D U P D 1
H90A H -0.040537 0.613335 0.130012 0.079 Uiso 0.542(9) 1 calc R U P D 1
H90B H 0.005662 0.661983 0.136864 0.079 Uiso 0.542(9) 1 calc R U P D 1
C21 C 0.4245(4) 0.5505(4) 0.2554(3) 0.056(2) Uani 0.481(12) 1 d D . P C 1
H21A H 0.398474 0.582847 0.252568 0.068 Uiso 0.481(12) 1 calc R U P C 1
H21B H 0.460834 0.568988 0.265540 0.068 Uiso 0.481(12) 1 calc R U P C 1
C68 C 0.3538(3) 0.7468(4) 0.4926(5) 0.143(5) Uani 0.792(13) 1 d D U P B 5
H68A H 0.363492 0.788839 0.502590 0.214 Uiso 0.792(13) 1 calc R U P B 5
H68B H 0.316245 0.739247 0.487087 0.214 Uiso 0.792(13) 1 calc R U P B 5
H68C H 0.356123 0.738839 0.461509 0.214 Uiso 0.792(13) 1 calc R U P B 5
C67 C 0.3918(4) 0.7213(5) 0.5848(4) 0.131(4) Uani 0.792(13) 1 d D U P B 5
H67A H 0.408555 0.688851 0.609342 0.197 Uiso 0.792(13) 1 calc R U P B 5
H67B H 0.353501 0.726436 0.577821 0.197 Uiso 0.792(13) 1 calc R U P B 5
H67C H 0.411920 0.758783 0.598444 0.197 Uiso 0.792(13) 1 calc R U P B 5
C89 C -0.0126(3) 0.6612(4) 0.1971(3) 0.0751(18) Uani 0.542(9) 1 d D U P D 1
H89A H -0.013292 0.630574 0.220787 0.090 Uiso 0.542(9) 1 calc R U P D 1
H89B H -0.047007 0.684746 0.183733 0.090 Uiso 0.542(9) 1 calc R U P D 1
C89A C -0.0022(3) 0.6919(4) 0.1705(3) 0.0770(19) Uani 0.458(9) 1 d D U P D 2
H89C H 0.013277 0.700975 0.147263 0.092 Uiso 0.458(9) 1 calc R U P D 2
H89D H -0.036484 0.715060 0.160419 0.092 Uiso 0.458(9) 1 calc R U P D 2
C90A C -0.0111(4) 0.6239(4) 0.1737(4) 0.0691(19) Uani 0.458(9) 1 d D U P D 2
H90C H -0.016358 0.615932 0.203691 0.083 Uiso 0.458(9) 1 calc R U P D 2
H90D H -0.044963 0.611559 0.143640 0.083 Uiso 0.458(9) 1 calc R U P D 2
C59 C 0.09011(18) 0.48365(19) 0.5065(2) 0.0844(11) Uani 1 1 d D U . . .
H59A H 0.104987 0.460060 0.538041 0.101 Uiso 0.775(9) 1 calc R U P E 3
H59B H 0.055699 0.502792 0.502192 0.101 Uiso 0.775(9) 1 calc R U P E 3
H59C H 0.054089 0.497700 0.480101 0.101 Uiso 0.225(9) 1 calc R U P E 4
H59D H 0.087467 0.483241 0.538330 0.101 Uiso 0.225(9) 1 calc R U P E 4
C69 C 0.1118(4) 0.3801(4) 0.4176(2) 0.075(2) Uani 0.775(9) 1 d D U P E 3
H69A H 0.079133 0.355062 0.408113 0.112 Uiso 0.775(9) 1 calc R U P E 3
H69B H 0.141874 0.355246 0.418950 0.112 Uiso 0.775(9) 1 calc R U P E 3
H69C H 0.103607 0.412131 0.392716 0.112 Uiso 0.775(9) 1 calc R U P E 3
C60 C 0.07717(19) 0.4430(2) 0.4653(2) 0.0658(12) Uani 0.775(9) 1 d D U P E 3
H60A H 0.060425 0.466063 0.433473 0.079 Uiso 0.775(9) 1 calc R U P E 3
H60B H 0.049563 0.413726 0.464383 0.079 Uiso 0.775(9) 1 calc R U P E 3
C70 C 0.1435(3) 0.3589(3) 0.5080(3) 0.0839(17) Uani 0.775(9) 1 d D U P E 3
H70A H 0.151877 0.377271 0.540455 0.126 Uiso 0.775(9) 1 calc R U P E 3
H70B H 0.175686 0.336984 0.510712 0.126 Uiso 0.775(9) 1 calc R U P E 3
H70C H 0.112675 0.330918 0.498332 0.126 Uiso 0.775(9) 1 calc R U P E 3
C60A C 0.0950(7) 0.4189(6) 0.4944(7) 0.066(3) Uani 0.225(9) 1 d D U P E 4
H60C H 0.110843 0.395813 0.526225 0.079 Uiso 0.225(9) 1 calc R U P E 4
H60D H 0.057582 0.403092 0.473209 0.079 Uiso 0.225(9) 1 calc R U P E 4
C70A C 0.1519(8) 0.3415(7) 0.4858(10) 0.081(5) Uani 0.225(9) 1 d D U P E 4
H70D H 0.128006 0.319462 0.496281 0.121 Uiso 0.225(9) 1 calc R U P E 4
H70E H 0.188899 0.344080 0.514047 0.121 Uiso 0.225(9) 1 calc R U P E 4
H70F H 0.153320 0.320368 0.457688 0.121 Uiso 0.225(9) 1 calc R U P E 4
C69A C 0.1006(13) 0.4000(15) 0.4122(6) 0.068(6) Uani 0.225(9) 1 d D U P E 4
H69D H 0.069703 0.372083 0.402078 0.102 Uiso 0.225(9) 1 calc R U P E 4
H69E H 0.126956 0.383851 0.401664 0.102 Uiso 0.225(9) 1 calc R U P E 4
H69F H 0.087184 0.439066 0.396078 0.102 Uiso 0.225(9) 1 calc R U P E 4
C31A C 0.0563(7) 0.2633(8) 0.1732(5) 0.078(5) Uani 0.310(12) 1 d D . P A 2
H31C H 0.076612 0.225417 0.176697 0.094 Uiso 0.310(12) 1 calc R U P A 2
H31D H 0.018739 0.258424 0.145302 0.094 Uiso 0.310(12) 1 calc R U P A 2
C32A C 0.0536(5) 0.2763(10) 0.2212(5) 0.076(5) Uani 0.310(12) 1 d D . P A 2
H32C H 0.028372 0.247043 0.224645 0.091 Uiso 0.310(12) 1 calc R U P A 2
H32D H 0.037871 0.316916 0.218850 0.091 Uiso 0.310(12) 1 calc R U P A 2
C43A C 0.1020(6) 0.2864(8) 0.1222(6) 0.070(4) Uani 0.310(12) 1 d D . P A 2
H43D H 0.127804 0.313926 0.118507 0.105 Uiso 0.310(12) 1 calc R U P A 2
H43E H 0.069476 0.281419 0.089598 0.105 Uiso 0.310(12) 1 calc R U P A 2
H43F H 0.119659 0.247311 0.134169 0.105 Uiso 0.310(12) 1 calc R U P A 2
C44A C 0.0505(11) 0.3692(8) 0.1352(11) 0.093(10) Uani 0.310(12) 1 d D . P A 2
H44D H 0.035272 0.387166 0.155980 0.139 Uiso 0.310(12) 1 calc R U P A 2
H44E H 0.020467 0.357523 0.102539 0.139 Uiso 0.310(12) 1 calc R U P A 2
H44F H 0.074032 0.398591 0.130091 0.139 Uiso 0.310(12) 1 calc R U P A 2
C22A C 0.3915(4) 0.5463(4) 0.2063(3) 0.063(2) Uani 0.519(12) 1 d D . P C 2
H22C H 0.402100 0.559023 0.180291 0.076 Uiso 0.519(12) 1 calc R U P C 2
H22D H 0.378133 0.582198 0.216835 0.076 Uiso 0.519(12) 1 calc R U P C 2
C21A C 0.4412(3) 0.5217(5) 0.2509(3) 0.062(2) Uani 0.519(12) 1 d D . P C 2
H21C H 0.471015 0.551837 0.262511 0.075 Uiso 0.519(12) 1 calc R U P C 2
H21D H 0.454084 0.485148 0.240654 0.075 Uiso 0.519(12) 1 calc R U P C 2
C38A C 0.4229(5) 0.5630(5) 0.3211(5) 0.081(3) Uani 0.519(12) 1 d D . P C 2
H38D H 0.395067 0.589259 0.295875 0.121 Uiso 0.519(12) 1 calc R U P C 2
H38E H 0.458130 0.584138 0.336873 0.121 Uiso 0.519(12) 1 calc R U P C 2
H38F H 0.411707 0.552404 0.346768 0.121 Uiso 0.519(12) 1 calc R U P C 2
C37A C 0.4774(4) 0.4665(7) 0.3309(5) 0.090(4) Uani 0.519(12) 1 d D . P C 2
H37D H 0.476550 0.461565 0.363008 0.136 Uiso 0.519(12) 1 calc R U P C 2
H37E H 0.511767 0.486123 0.336659 0.136 Uiso 0.519(12) 1 calc R U P C 2
H37F H 0.474973 0.427007 0.315484 0.136 Uiso 0.519(12) 1 calc R U P C 2
H1 H 0.2631(15) 0.4724(17) 0.3343(8) 0.078(11) Uiso 1 1 d D . . . .
C49A C 0.4785(12) 0.6829(9) 0.5199(12) 0.085(6) Uani 0.208(13) 1 d D U P B 6
H49C H 0.507479 0.681246 0.555282 0.102 Uiso 0.208(13) 1 calc R U P B 6
H49D H 0.494812 0.699954 0.499332 0.102 Uiso 0.208(13) 1 calc R U P B 6
C65A C 0.5046(10) 0.5728(13) 0.5261(16) 0.103(10) Uani 0.208(13) 1 d D U P B 6
H65D H 0.523452 0.578371 0.562684 0.154 Uiso 0.208(13) 1 calc R U P B 6
H65E H 0.530819 0.577681 0.512702 0.154 Uiso 0.208(13) 1 calc R U P B 6
H65F H 0.488721 0.532289 0.518240 0.154 Uiso 0.208(13) 1 calc R U P B 6
C66A C 0.441(2) 0.6217(18) 0.4447(7) 0.097(11) Uani 0.208(13) 1 d D U P B 6
H66D H 0.430884 0.581076 0.430699 0.145 Uiso 0.208(13) 1 calc R U P B 6
H66E H 0.471534 0.636436 0.439490 0.145 Uiso 0.208(13) 1 calc R U P B 6
H66F H 0.409343 0.648556 0.427712 0.145 Uiso 0.208(13) 1 calc R U P B 6
C50A C 0.4363(11) 0.7203(12) 0.5167(13) 0.091(5) Uani 0.208(13) 1 d D U P B 6
H50C H 0.414887 0.730848 0.480664 0.110 Uiso 0.208(13) 1 calc R U P B 6
H50D H 0.454217 0.757951 0.534258 0.110 Uiso 0.208(13) 1 calc R U P B 6
C68A C 0.3431(10) 0.7449(13) 0.5111(9) 0.078(6) Uani 0.208(13) 1 d D U P B 6
H68D H 0.351131 0.783883 0.528319 0.118 Uiso 0.208(13) 1 calc R U P B 6
H68E H 0.312783 0.725542 0.514174 0.118 Uiso 0.208(13) 1 calc R U P B 6
H68F H 0.332770 0.751091 0.475395 0.118 Uiso 0.208(13) 1 calc R U P B 6
C67A C 0.4100(17) 0.7026(13) 0.5934(6) 0.111(9) Uani 0.208(13) 1 d D U P B 6
H67D H 0.445735 0.683115 0.611967 0.166 Uiso 0.208(13) 1 calc R U P B 6
H67E H 0.382129 0.679761 0.598021 0.166 Uiso 0.208(13) 1 calc R U P B 6
H67F H 0.411798 0.743666 0.606031 0.166 Uiso 0.208(13) 1 calc R U P B 6


_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
K1 O2 2.670(3) . ?
K1 O5 2.872(2) . ?
K1 O6 2.759(3) . ?
K1 O1 2.748(2) . ?
K1 O3 2.747(2) . ?
K1 N1 2.856(3) . ?
K1 N2 2.975(3) . ?
K1 O4 2.741(3) . ?
K1 C73 3.487(4) . ?
K1 C76 3.419(4) . ?
P1 C1 1.788(2) . ?
P1 H1 1.199(19) . ?
O2 C75 1.434(4) . ?
O2 C74 1.411(5) . ?
O5 C77 1.430(4) . ?
O5 C76 1.418(4) . ?
O6 C82 1.406(4) . ?
O6 C83 1.416(4) . ?
O1 C86 1.427(5) . ?
O1 C87 1.394(5) . ?
O3 C81 1.376(4) . ?
O3 C80 1.410(4) . ?
C26 C27 1.468(3) . ?
C26 C17 1.403(3) . ?
C26 C25 1.387(3) . ?
C27 C36 1.405(3) . ?
C27 C28 1.381(4) . ?
C36 C3 1.529(3) . ?
C36 C35 1.375(3) . ?
C3 C17 1.521(3) . ?
C3 C2 1.531(3) . ?
C3 C4 1.575(3) . ?
C17 C18 1.377(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.409(4) . ?
C24 C19 1.410(4) . ?
C24 C25 1.400(4) . ?
C24 C23 1.539(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.404(4) . ?
C1 C2 1.424(3) . ?
C1 C12 1.427(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.407(3) . ?
C2 C6 1.395(3) . ?
C19 C20 1.528(4) . ?
C64 C63 1.369(4) . ?
C64 C11 1.537(4) . ?
C64 C55 1.401(4) . ?
C5 C6 1.514(3) . ?
C5 C4 1.534(3) . ?
C5 C14 1.527(4) . ?
C5 C13 1.532(4) . ?
C6 C7 1.390(3) . ?
C25 H25 0.9500 . ?
C12 C8 1.397(3) . ?
C12 C11 1.524(3) . ?
C8 C7 1.388(3) . ?
C8 C9 1.514(3) . ?
C34 C29 1.405(4) . ?
C34 C33 1.539(3) . ?
C7 H7 0.9500 . ?
C29 C30 1.531(4) . ?
C23 C39 1.513(4) . ?
C23 C40 1.509(5) . ?
C23 C22 1.545(8) . ?
C23 C22A 1.542(8) . ?
C45 C11 1.526(4) . ?
C45 C54 1.408(4) . ?
C45 C46 1.360(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C63 H63 0.9500 . ?
C63 C62 1.415(4) . ?
C11 C10 1.574(4) . ?
C55 C54 1.459(4) . ?
C55 C56 1.386(4) . ?
C9 C10 1.540(4) . ?
C9 C16 1.533(5) . ?
C9 C15 1.537(4) . ?
C62 C57 1.410(4) . ?
C62 C61 1.532(4) . ?
N1 C85 1.477(4) . ?
N1 C73 1.460(4) . ?
N1 C79 1.486(4) . ?
C54 C53 1.383(4) . ?
C57 C56 1.387(4) . ?
C57 C58 1.532(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.411(4) . ?
C47 C52 1.410(4) . ?
C47 C48 1.519(4) . ?
C56 H56 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C33 C42 1.520(4) . ?
C33 C32 1.538(6) . ?
C33 C41 1.529(5) . ?
C33 C32A 1.513(13) . ?
C52 C53 1.381(5) . ?
C52 C51 1.533(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C53 H53 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C30 C44 1.538(8) . ?
C30 C31 1.575(5) . ?
C30 C43 1.523(7) . ?
C30 C31A 1.483(11) . ?
C30 C43A 1.592(13) . ?
C30 C44A 1.533(16) . ?
C58 C72 1.526(6) . ?
C58 C71 1.532(5) . ?
C58 C59 1.500(5) . ?
C20 C37 1.517(10) . ?
C20 C38 1.567(8) . ?
C20 C21 1.523(7) . ?
C20 C21A 1.564(7) . ?
C20 C38A 1.535(9) . ?
C20 C37A 1.539(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N2 C78 1.476(5) . ?
N2 C84 1.467(6) . ?
N2 C90 1.445(7) . ?
N2 C90A 1.514(9) . ?
C48 C49 1.545(6) . ?
C48 C65 1.537(6) . ?
C48 C66 1.542(6) . ?
C48 C49A 1.508(16) . ?
C48 C65A 1.551(17) . ?
C48 C66A 1.554(17) . ?
C61 C69 1.500(6) . ?
C61 C60 1.576(6) . ?
C61 C70 1.513(6) . ?
C61 C60A 1.471(11) . ?
C61 C70A 1.591(14) . ?
C61 C69A 1.504(15) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.480(5) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.495(5) . ?
O4 C88 1.429(7) . ?
O4 C89 1.550(8) . ?
O4 C89A 1.482(9) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.492(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.520(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C81 H81B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 C82 1.488(5) . ?
C51 C50 1.519(6) . ?
C51 C68 1.549(9) . ?
C51 C67 1.566(9) . ?
C51 C50A 1.533(17) . ?
C51 C68A 1.528(17) . ?
C51 C67A 1.598(17) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C82 H82B 0.9900 . ?
C82 H82A 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.466(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.502(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.515(8) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C79 1.497(6) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.486(6) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.508(10) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C89 1.522(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89A H89C 0.9900 . ?
C89A H89D 0.9900 . ?
C89A C90A 1.542(11) . ?
C90A H90C 0.9900 . ?
C90A H90D 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 H59C 0.9900 . ?
C59 H59D 0.9900 . ?
C59 C60 1.434(6) . ?
C59 C60A 1.505(13) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 0.9800 . ?
C69A H69D 0.9800 . ?
C69A H69E 0.9800 . ?
C69A H69F 0.9800 . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32A 1.499(15) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C22A C21A 1.506(11) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C49A C50A 1.39(4) . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C67A H67D 0.9800 . ?
C67A H67E 0.9800 . ?
C67A H67F 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
O2 K1 O5 59.75(7) . . ?
O2 K1 O6 127.71(8) . . ?
O2 K1 O1 103.23(8) . . ?
O2 K1 O3 88.78(8) . . ?
O2 K1 N1 62.38(8) . . ?
O2 K1 N2 118.85(9) . . ?
O2 K1 O4 110.87(12) . . ?
O2 K1 C73 43.27(8) . . ?
O2 K1 C76 43.80(9) . . ?
O5 K1 N2 60.87(8) . . ?
O5 K1 C73 102.86(8) . . ?
O5 K1 C76 24.09(8) . . ?
O6 K1 O5 87.42(7) . . ?
O6 K1 N1 119.88(8) . . ?
O6 K1 N2 61.04(9) . . ?
O6 K1 C73 140.17(8) . . ?
O6 K1 C76 89.80(9) . . ?
O1 K1 O5 144.47(7) . . ?
O1 K1 O6 123.90(7) . . ?
O1 K1 N1 61.25(8) . . ?
O1 K1 N2 116.60(9) . . ?
O1 K1 C73 65.16(8) . . ?
O1 K1 C76 145.84(9) . . ?
O3 K1 O5 105.86(8) . . ?
O3 K1 O6 60.52(8) . . ?
O3 K1 O1 104.52(8) . . ?
O3 K1 N1 60.95(8) . . ?
O3 K1 N2 120.40(9) . . ?
O3 K1 C73 79.68(8) . . ?
O3 K1 C76 86.32(9) . . ?
N1 K1 O5 120.76(8) . . ?
N1 K1 N2 177.85(9) . . ?
N1 K1 C73 24.09(8) . . ?
N1 K1 C76 99.10(9) . . ?
N2 K1 C73 155.93(9) . . ?
N2 K1 C76 82.76(10) . . ?
O4 K1 O5 95.26(12) . . ?
O4 K1 O6 111.69(10) . . ?
O4 K1 O1 59.83(10) . . ?
O4 K1 O3 156.63(13) . . ?
O4 K1 N1 116.23(9) . . ?
O4 K1 N2 61.82(10) . . ?
O4 K1 C73 105.61(10) . . ?
O4 K1 C76 116.51(13) . . ?
C76 K1 C73 85.75(9) . . ?
C1 P1 H1 98.7(19) . . ?
C75 O2 K1 120.8(2) . . ?
C74 O2 K1 122.21(19) . . ?
C74 O2 C75 113.3(3) . . ?
C77 O5 K1 105.91(18) . . ?
C76 O5 K1 100.12(19) . . ?
C76 O5 C77 111.6(3) . . ?
C82 O6 K1 113.1(2) . . ?
C82 O6 C83 113.0(3) . . ?
C83 O6 K1 121.4(2) . . ?
C86 O1 K1 121.76(19) . . ?
C87 O1 K1 119.1(3) . . ?
C87 O1 C86 112.1(3) . . ?
C81 O3 K1 119.3(2) . . ?
C81 O3 C80 112.4(3) . . ?
C80 O3 K1 121.4(2) . . ?
C17 C26 C27 108.31(19) . . ?
C25 C26 C27 132.0(2) . . ?
C25 C26 C17 119.7(2) . . ?
C36 C27 C26 108.1(2) . . ?
C28 C27 C26 132.3(2) . . ?
C28 C27 C36 119.6(2) . . ?
C27 C36 C3 110.1(2) . . ?
C35 C36 C27 119.8(2) . . ?
C35 C36 C3 129.8(2) . . ?
C36 C3 C2 116.82(19) . . ?
C36 C3 C4 108.91(19) . . ?
C17 C3 C36 100.53(18) . . ?
C17 C3 C2 123.2(2) . . ?
C17 C3 C4 105.12(18) . . ?
C2 C3 C4 101.35(18) . . ?
C26 C17 C3 110.3(2) . . ?
C18 C17 C26 119.6(2) . . ?
C18 C17 C3 129.5(2) . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.0(2) . . ?
C29 C28 H28 119.5 . . ?
C19 C24 C23 123.2(2) . . ?
C25 C24 C19 118.6(2) . . ?
C25 C24 C23 118.2(2) . . ?
C36 C35 H35 119.5 . . ?
C36 C35 C34 121.1(2) . . ?
C34 C35 H35 119.5 . . ?
C2 C1 P1 125.09(17) . . ?
C2 C1 C12 114.4(2) . . ?
C12 C1 P1 120.50(17) . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.2(2) . . ?
C19 C18 H18 119.4 . . ?
C1 C2 C3 128.0(2) . . ?
C6 C2 C3 109.63(19) . . ?
C6 C2 C1 122.3(2) . . ?
C24 C19 C20 122.5(2) . . ?
C18 C19 C24 119.4(2) . . ?
C18 C19 C20 118.2(2) . . ?
C63 C64 C11 131.2(2) . . ?
C63 C64 C55 118.9(3) . . ?
C55 C64 C11 109.8(2) . . ?
C6 C5 C4 101.21(19) . . ?
C6 C5 C14 112.5(2) . . ?
C6 C5 C13 111.9(2) . . ?
C14 C5 C4 112.8(2) . . ?
C14 C5 C13 108.5(2) . . ?
C13 C5 C4 109.8(2) . . ?
C2 C6 C5 113.7(2) . . ?
C7 C6 C2 121.7(2) . . ?
C7 C6 C5 124.7(2) . . ?
C26 C25 C24 121.4(2) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C1 C12 C11 127.4(2) . . ?
C8 C12 C1 122.5(2) . . ?
C8 C12 C11 110.0(2) . . ?
C12 C8 C9 113.3(2) . . ?
C7 C8 C12 121.3(2) . . ?
C7 C8 C9 125.3(2) . . ?
C35 C34 C29 119.3(2) . . ?
C35 C34 C33 117.7(2) . . ?
C29 C34 C33 123.0(2) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 C6 117.7(2) . . ?
C8 C7 H7 121.1 . . ?
C28 C29 C30 118.7(2) . . ?
C34 C29 C28 118.9(2) . . ?
C34 C29 C30 122.4(2) . . ?
C24 C23 C22 109.1(4) . . ?
C24 C23 C22A 110.1(4) . . ?
C39 C23 C24 109.7(2) . . ?
C39 C23 C22 97.6(4) . . ?
C39 C23 C22A 119.8(5) . . ?
C40 C23 C24 111.6(2) . . ?
C40 C23 C39 108.1(3) . . ?
C40 C23 C22 119.6(5) . . ?
C40 C23 C22A 96.9(4) . . ?
C54 C45 C11 110.1(2) . . ?
C46 C45 C11 130.1(2) . . ?
C46 C45 C54 119.5(3) . . ?
C3 C4 H4A 110.1 . . ?
C3 C4 H4B 110.1 . . ?
C5 C4 C3 108.24(18) . . ?
C5 C4 H4A 110.1 . . ?
C5 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
C64 C63 H63 119.2 . . ?
C64 C63 C62 121.6(2) . . ?
C62 C63 H63 119.2 . . ?
C64 C11 C10 109.8(2) . . ?
C12 C11 C64 117.2(2) . . ?
C12 C11 C45 120.8(2) . . ?
C12 C11 C10 101.7(2) . . ?
C45 C11 C64 100.6(2) . . ?
C45 C11 C10 106.3(2) . . ?
C64 C55 C54 108.7(2) . . ?
C56 C55 C64 120.1(3) . . ?
C56 C55 C54 131.1(3) . . ?
C8 C9 C10 101.2(2) . . ?
C8 C9 C16 111.4(3) . . ?
C8 C9 C15 112.3(2) . . ?
C16 C9 C10 113.3(2) . . ?
C16 C9 C15 108.1(2) . . ?
C15 C9 C10 110.6(3) . . ?
C63 C62 C61 118.7(2) . . ?
C57 C62 C63 118.7(3) . . ?
C57 C62 C61 122.6(3) . . ?
C85 N1 K1 108.9(2) . . ?
C85 N1 C79 110.9(3) . . ?
C73 N1 K1 103.0(2) . . ?
C73 N1 C85 111.4(3) . . ?
C73 N1 C79 111.6(3) . . ?
C79 N1 K1 110.7(2) . . ?
C45 C54 C55 108.5(2) . . ?
C53 C54 C45 119.7(3) . . ?
C53 C54 C55 131.8(3) . . ?
C62 C57 C58 122.4(3) . . ?
C56 C57 C62 118.9(2) . . ?
C56 C57 C58 118.8(3) . . ?
C45 C46 H46 119.3 . . ?
C45 C46 C47 121.5(3) . . ?
C47 C46 H46 119.3 . . ?
C46 C47 C48 118.9(3) . . ?
C52 C47 C46 118.5(3) . . ?
C52 C47 C48 122.5(3) . . ?
C55 C56 C57 121.4(3) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 H56 119.3 . . ?
C5 C14 H14A 109.5 . . ?
C5 C14 H14B 109.5 . . ?
C5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C42 C33 C34 109.5(2) . . ?
C42 C33 C32 114.4(4) . . ?
C42 C33 C41 107.9(3) . . ?
C32 C33 C34 111.7(3) . . ?
C41 C33 C34 110.3(3) . . ?
C41 C33 C32 102.8(3) . . ?
C32A C33 C34 107.3(6) . . ?
C32A C33 C42 94.0(6) . . ?
C32A C33 C41 126.1(8) . . ?
C47 C52 C51 121.9(3) . . ?
C53 C52 C47 119.5(3) . . ?
C53 C52 C51 118.6(3) . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C54 C53 H53 119.4 . . ?
C52 C53 C54 121.2(3) . . ?
C52 C53 H53 119.4 . . ?
C11 C10 H10A 110.1 . . ?
C11 C10 H10B 110.1 . . ?
C9 C10 C11 108.0(2) . . ?
C9 C10 H10A 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
C29 C30 C44 110.4(5) . . ?
C29 C30 C31 110.0(3) . . ?
C29 C30 C43A 105.3(6) . . ?
C29 C30 C44A 113.1(10) . . ?
C44 C30 C31 104.8(5) . . ?
C43 C30 C29 110.7(4) . . ?
C43 C30 C44 112.3(7) . . ?
C43 C30 C31 108.4(4) . . ?
C31A C30 C29 110.0(6) . . ?
C31A C30 C43A 104.9(8) . . ?
C31A C30 C44A 118.2(13) . . ?
C44A C30 C43A 103.9(14) . . ?
C57 C58 C71 110.0(3) . . ?
C72 C58 C57 109.6(3) . . ?
C72 C58 C71 108.8(4) . . ?
C59 C58 C57 112.0(3) . . ?
C59 C58 C72 109.0(3) . . ?
C59 C58 C71 107.4(4) . . ?
C19 C20 C38 109.3(4) . . ?
C19 C20 C21A 110.4(3) . . ?
C19 C20 C38A 108.7(4) . . ?
C19 C20 C37A 110.2(6) . . ?
C37 C20 C19 110.8(5) . . ?
C37 C20 C38 105.4(6) . . ?
C37 C20 C21 113.8(5) . . ?
C21 C20 C19 109.6(3) . . ?
C21 C20 C38 107.8(5) . . ?
C38A C20 C21A 110.5(6) . . ?
C38A C20 C37A 112.5(8) . . ?
C37A C20 C21A 104.6(5) . . ?
C9 C16 H16A 109.5 . . ?
C9 C16 H16B 109.5 . . ?
C9 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C78 N2 K1 110.6(2) . . ?
C78 N2 C90A 100.2(4) . . ?
C84 N2 K1 105.9(2) . . ?
C84 N2 C78 111.2(3) . . ?
C84 N2 C90A 124.8(5) . . ?
C90 N2 K1 109.7(3) . . ?
C90 N2 C78 119.2(4) . . ?
C90 N2 C84 99.0(4) . . ?
C90A N2 K1 103.6(4) . . ?
C47 C48 C49 110.4(4) . . ?
C47 C48 C65 111.4(4) . . ?
C47 C48 C66 108.6(4) . . ?
C47 C48 C65A 108.9(12) . . ?
C47 C48 C66A 108(2) . . ?
C65 C48 C49 108.3(4) . . ?
C65 C48 C66 111.6(5) . . ?
C66 C48 C49 106.5(4) . . ?
C49A C48 C47 116.1(13) . . ?
C49A C48 C65A 112.0(16) . . ?
C49A C48 C66A 104.4(19) . . ?
C65A C48 C66A 107(2) . . ?
C62 C61 C60 109.5(3) . . ?
C62 C61 C70A 108.1(8) . . ?
C69 C61 C62 111.9(5) . . ?
C69 C61 C60 107.4(5) . . ?
C69 C61 C70 110.5(5) . . ?
C70 C61 C62 108.8(4) . . ?
C70 C61 C60 108.7(4) . . ?
C60A C61 C62 113.6(6) . . ?
C60A C61 C70A 104.3(9) . . ?
C60A C61 C69A 119.7(15) . . ?
C69A C61 C62 109.1(13) . . ?
C69A C61 C70A 100.6(15) . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C75 H75A 109.8 . . ?
O2 C75 H75B 109.8 . . ?
O2 C75 C76 109.2(3) . . ?
H75A C75 H75B 108.3 . . ?
C76 C75 H75A 109.8 . . ?
C76 C75 H75B 109.8 . . ?
N1 C85 H85A 108.8 . . ?
N1 C85 H85B 108.8 . . ?
N1 C85 C86 113.6(3) . . ?
H85A C85 H85B 107.7 . . ?
C86 C85 H85A 108.8 . . ?
C86 C85 H85B 108.8 . . ?
C88 O4 K1 113.4(3) . . ?
C88 O4 C89 129.0(4) . . ?
C88 O4 C89A 90.2(5) . . ?
C89 O4 K1 110.7(3) . . ?
C89A O4 K1 118.6(4) . . ?
O5 C77 H77A 109.7 . . ?
O5 C77 H77B 109.7 . . ?
O5 C77 C78 109.9(3) . . ?
H77A C77 H77B 108.2 . . ?
C78 C77 H77A 109.7 . . ?
C78 C77 H77B 109.7 . . ?
C23 C39 H39A 109.5 . . ?
C23 C39 H39B 109.5 . . ?
C23 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N1 C73 H73A 108.7 . . ?
N1 C73 H73B 108.7 . . ?
N1 C73 C74 114.0(3) . . ?
H73A C73 H73B 107.6 . . ?
C74 C73 H73A 108.7 . . ?
C74 C73 H73B 108.7 . . ?
C23 C40 H40A 109.5 . . ?
C23 C40 H40B 109.5 . . ?
C23 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C33 C42 H42A 109.5 . . ?
C33 C42 H42B 109.5 . . ?
C33 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O3 C81 H81B 109.4 . . ?
O3 C81 H81A 109.4 . . ?
O3 C81 C82 111.2(3) . . ?
H81B C81 H81A 108.0 . . ?
C82 C81 H81B 109.4 . . ?
C82 C81 H81A 109.4 . . ?
C52 C51 C68 109.5(5) . . ?
C52 C51 C67 110.6(5) . . ?
C52 C51 C50A 107.0(10) . . ?
C52 C51 C67A 100.0(12) . . ?
C50 C51 C52 112.4(3) . . ?
C50 C51 C68 109.0(5) . . ?
C50 C51 C67 107.0(4) . . ?
C68 C51 C67 108.3(7) . . ?
C50A C51 C67A 121.7(19) . . ?
C68A C51 C52 109.3(13) . . ?
C68A C51 C50A 112.6(17) . . ?
C68A C51 C67A 105.1(15) . . ?
O2 C74 C73 109.5(3) . . ?
O2 C74 H74A 109.8 . . ?
O2 C74 H74B 109.8 . . ?
C73 C74 H74A 109.8 . . ?
C73 C74 H74B 109.8 . . ?
H74A C74 H74B 108.2 . . ?
O5 C76 C75 110.7(3) . . ?
O5 C76 H76A 109.5 . . ?
O5 C76 H76B 109.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 108.1 . . ?
O1 C86 C85 109.9(3) . . ?
O1 C86 H86A 109.7 . . ?
O1 C86 H86B 109.7 . . ?
C85 C86 H86A 109.7 . . ?
C85 C86 H86B 109.7 . . ?
H86A C86 H86B 108.2 . . ?
N2 C78 C77 114.8(3) . . ?
N2 C78 H78A 108.6 . . ?
N2 C78 H78B 108.6 . . ?
C77 C78 H78A 108.6 . . ?
C77 C78 H78B 108.6 . . ?
H78A C78 H78B 107.5 . . ?
O6 C82 C81 111.4(3) . . ?
O6 C82 H82B 109.3 . . ?
O6 C82 H82A 109.3 . . ?
C81 C82 H82B 109.3 . . ?
C81 C82 H82A 109.3 . . ?
H82B C82 H82A 108.0 . . ?
O1 C87 H87A 109.6 . . ?
O1 C87 H87B 109.6 . . ?
O1 C87 C88 110.2(3) . . ?
H87A C87 H87B 108.1 . . ?
C88 C87 H87A 109.6 . . ?
C88 C87 H87B 109.6 . . ?
C33 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C31 C32 C33 111.5(4) . . ?
C31 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
C33 C41 H41A 109.5 . . ?
C33 C41 H41B 109.5 . . ?
C33 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C30 C44 H44A 109.5 . . ?
C30 C44 H44B 109.5 . . ?
C30 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C51 C50 H50A 109.7 . . ?
C51 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
C49 C50 C51 109.8(5) . . ?
C49 C50 H50A 109.7 . . ?
C49 C50 H50B 109.7 . . ?
O3 C80 H80A 110.0 . . ?
O3 C80 H80B 110.0 . . ?
O3 C80 C79 108.3(3) . . ?
H80A C80 H80B 108.4 . . ?
C79 C80 H80A 110.0 . . ?
C79 C80 H80B 110.0 . . ?
N1 C79 C80 113.1(3) . . ?
N1 C79 H79A 109.0 . . ?
N1 C79 H79B 109.0 . . ?
C80 C79 H79A 109.0 . . ?
C80 C79 H79B 109.0 . . ?
H79A C79 H79B 107.8 . . ?
O6 C83 H83A 109.4 . . ?
O6 C83 H83B 109.4 . . ?
O6 C83 C84 111.2(4) . . ?
H83A C83 H83B 108.0 . . ?
C84 C83 H83A 109.4 . . ?
C84 C83 H83B 109.4 . . ?
O4 C88 C87 108.8(4) . . ?
O4 C88 H88A 109.9 . . ?
O4 C88 H88B 109.9 . . ?
C87 C88 H88A 109.9 . . ?
C87 C88 H88B 109.9 . . ?
H88A C88 H88B 108.3 . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
C32 C31 C30 112.2(4) . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C48 C49 H49A 109.1 . . ?
C48 C49 H49B 109.1 . . ?
C50 C49 C48 112.5(4) . . ?
C50 C49 H49A 109.1 . . ?
C50 C49 H49B 109.1 . . ?
H49A C49 H49B 107.8 . . ?
C48 C65 H65A 109.5 . . ?
C48 C65 H65B 109.5 . . ?
C48 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C58 C72 H72A 109.5 . . ?
C58 C72 H72B 109.5 . . ?
C58 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C20 C37 H37A 109.5 . . ?
C20 C37 H37B 109.5 . . ?
C20 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C21 C22 C23 111.6(6) . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
N2 C84 C83 114.8(3) . . ?
N2 C84 H84A 108.6 . . ?
N2 C84 H84B 108.6 . . ?
C83 C84 H84A 108.6 . . ?
C83 C84 H84B 108.6 . . ?
H84A C84 H84B 107.6 . . ?
C48 C66 H66A 109.5 . . ?
C48 C66 H66B 109.5 . . ?
C48 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C58 C71 H71A 109.5 . . ?
C58 C71 H71B 109.5 . . ?
C58 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C30 C43 H43A 109.5 . . ?
C30 C43 H43B 109.5 . . ?
C30 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C20 C38 H38A 109.5 . . ?
C20 C38 H38B 109.5 . . ?
C20 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N2 C90 H90A 110.3 . . ?
N2 C90 H90B 110.3 . . ?
N2 C90 C89 107.2(6) . . ?
H90A C90 H90B 108.5 . . ?
C89 C90 H90A 110.3 . . ?
C89 C90 H90B 110.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C22 C21 C20 110.8(7) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C51 C68 H68A 109.5 . . ?
C51 C68 H68B 109.5 . . ?
C51 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C51 C67 H67A 109.5 . . ?
C51 C67 H67B 109.5 . . ?
C51 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O4 C89 H89A 110.7 . . ?
O4 C89 H89B 110.7 . . ?
C90 C89 O4 105.0(5) . . ?
C90 C89 H89A 110.7 . . ?
C90 C89 H89B 110.7 . . ?
H89A C89 H89B 108.8 . . ?
O4 C89A H89C 112.0 . . ?
O4 C89A H89D 112.0 . . ?
O4 C89A C90A 99.0(6) . . ?
H89C C89A H89D 109.6 . . ?
C90A C89A H89C 112.0 . . ?
C90A C89A H89D 112.0 . . ?
N2 C90A C89A 113.1(7) . . ?
N2 C90A H90C 109.0 . . ?
N2 C90A H90D 109.0 . . ?
C89A C90A H90C 109.0 . . ?
C89A C90A H90D 109.0 . . ?
H90C C90A H90D 107.8 . . ?
C58 C59 H59A 108.4 . . ?
C58 C59 H59B 108.4 . . ?
C58 C59 H59C 106.1 . . ?
C58 C59 H59D 106.1 . . ?
C58 C59 C60A 125.0(6) . . ?
H59A C59 H59B 107.5 . . ?
H59C C59 H59D 106.3 . . ?
C60 C59 C58 115.4(3) . . ?
C60 C59 H59A 108.4 . . ?
C60 C59 H59B 108.4 . . ?
C60A C59 H59C 106.1 . . ?
C60A C59 H59D 106.1 . . ?
C61 C69 H69A 109.5 . . ?
C61 C69 H69B 109.5 . . ?
C61 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C61 C60 H60A 108.8 . . ?
C61 C60 H60B 108.8 . . ?
C59 C60 C61 113.9(4) . . ?
C59 C60 H60A 108.8 . . ?
C59 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
C61 C70 H70A 109.5 . . ?
C61 C70 H70B 109.5 . . ?
C61 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C61 C60A C59 116.0(9) . . ?
C61 C60A H60C 108.3 . . ?
C61 C60A H60D 108.3 . . ?
C59 C60A H60C 108.3 . . ?
C59 C60A H60D 108.3 . . ?
H60C C60A H60D 107.4 . . ?
C61 C70A H70D 109.5 . . ?
C61 C70A H70E 109.5 . . ?
C61 C70A H70F 109.5 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C61 C69A H69D 109.5 . . ?
C61 C69A H69E 109.5 . . ?
C61 C69A H69F 109.5 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
C30 C31A H31C 109.7 . . ?
C30 C31A H31D 109.7 . . ?
C30 C31A C32A 109.7(12) . . ?
H31C C31A H31D 108.2 . . ?
C32A C31A H31C 109.7 . . ?
C32A C31A H31D 109.7 . . ?
C33 C32A H32C 108.7 . . ?
C33 C32A H32D 108.7 . . ?
C31A C32A C33 114.1(11) . . ?
C31A C32A H32C 108.7 . . ?
C31A C32A H32D 108.7 . . ?
H32C C32A H32D 107.6 . . ?
C30 C43A H43D 109.5 . . ?
C30 C43A H43E 109.5 . . ?
C30 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C30 C44A H44D 109.5 . . ?
C30 C44A H44E 109.5 . . ?
C30 C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C23 C22A H22C 109.1 . . ?
C23 C22A H22D 109.1 . . ?
H22C C22A H22D 107.9 . . ?
C21A C22A C23 112.4(7) . . ?
C21A C22A H22C 109.1 . . ?
C21A C22A H22D 109.1 . . ?
C20 C21A H21C 109.2 . . ?
C20 C21A H21D 109.2 . . ?
C22A C21A C20 111.9(7) . . ?
C22A C21A H21C 109.2 . . ?
C22A C21A H21D 109.2 . . ?
H21C C21A H21D 107.9 . . ?
C20 C38A H38D 109.5 . . ?
C20 C38A H38E 109.5 . . ?
C20 C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C20 C37A H37D 109.5 . . ?
C20 C37A H37E 109.5 . . ?
C20 C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C48 C49A H49C 109.3 . . ?
C48 C49A H49D 109.3 . . ?
H49C C49A H49D 107.9 . . ?
C50A C49A C48 112(2) . . ?
C50A C49A H49C 109.3 . . ?
C50A C49A H49D 109.3 . . ?
C48 C65A H65D 109.5 . . ?
C48 C65A H65E 109.5 . . ?
C48 C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C48 C66A H66D 109.5 . . ?
C48 C66A H66E 109.5 . . ?
C48 C66A H66F 109.5 . . ?
H66D C66A H66E 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C51 C50A H50C 105.9 . . ?
C51 C50A H50D 105.9 . . ?
C49A C50A C51 126(2) . . ?
C49A C50A H50C 105.9 . . ?
C49A C50A H50D 105.9 . . ?
H50C C50A H50D 106.2 . . ?
C51 C68A H68D 109.5 . . ?
C51 C68A H68E 109.5 . . ?
C51 C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C51 C67A H67D 109.5 . . ?
C51 C67A H67E 109.5 . . ?
C51 C67A H67F 109.5 . . ?
H67D C67A H67E 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 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
K1 O2 C75 C76 9.4(4) . . . . ?
K1 O2 C74 C73 18.0(4) . . . . ?
K1 O5 C77 C78 -68.0(3) . . . . ?
K1 O5 C76 C75 69.2(3) . . . . ?
K1 O6 C82 C81 -51.2(3) . . . . ?
K1 O6 C83 C84 31.4(4) . . . . ?
K1 O1 C86 C85 27.9(4) . . . . ?
K1 O1 C87 C88 -34.0(4) . . . . ?
K1 O3 C81 C82 -31.7(4) . . . . ?
K1 O3 C80 C79 39.9(4) . . . . ?
K1 N1 C85 C86 52.9(3) . . . . ?
K1 N1 C73 C74 59.4(3) . . . . ?
K1 N1 C79 C80 47.6(4) . . . . ?
K1 N2 C78 C77 -23.0(4) . . . . ?
K1 N2 C84 C83 52.0(4) . . . . ?
K1 N2 C90 C89 -48.1(6) . . . . ?
K1 N2 C90A C89A 54.9(7) . . . . ?
K1 O4 C88 C87 -55.3(4) . . . . ?
K1 O4 C89 C90 -63.3(5) . . . . ?
K1 O4 C89A C90A 56.2(6) . . . . ?
P1 C1 C2 C3 -1.5(4) . . . . ?
P1 C1 C2 C6 -177.94(19) . . . . ?
P1 C1 C12 C8 177.6(2) . . . . ?
P1 C1 C12 C11 1.0(4) . . . . ?
O2 C75 C76 O5 -57.1(4) . . . . ?
O5 C77 C78 N2 64.3(4) . . . . ?
O6 C83 C84 N2 -58.7(4) . . . . ?
O1 C87 C88 O4 58.5(5) . . . . ?
O3 C81 C82 O6 55.3(4) . . . . ?
O3 C80 C79 N1 -58.1(4) . . . . ?
C26 C27 C36 C3 -10.3(3) . . . . ?
C26 C27 C36 C35 174.8(2) . . . . ?
C26 C27 C28 C29 -178.6(2) . . . . ?
C26 C17 C18 C19 -1.2(4) . . . . ?
C27 C26 C17 C3 10.4(3) . . . . ?
C27 C26 C17 C18 -177.3(2) . . . . ?
C27 C26 C25 C24 178.8(2) . . . . ?
C27 C36 C3 C17 15.5(2) . . . . ?
C27 C36 C3 C2 151.4(2) . . . . ?
C27 C36 C3 C4 -94.6(2) . . . . ?
C27 C36 C35 C34 5.2(4) . . . . ?
C27 C28 C29 C34 2.7(4) . . . . ?
C27 C28 C29 C30 -175.3(2) . . . . ?
C36 C27 C28 C29 0.6(4) . . . . ?
C36 C3 C17 C26 -15.5(2) . . . . ?
C36 C3 C17 C18 173.2(2) . . . . ?
C36 C3 C2 C1 -75.0(3) . . . . ?
C36 C3 C2 C6 101.8(2) . . . . ?
C36 C3 C4 C5 -99.6(2) . . . . ?
C36 C35 C34 C29 -1.9(4) . . . . ?
C36 C35 C34 C33 177.9(2) . . . . ?
C3 C36 C35 C34 -168.5(2) . . . . ?
C3 C17 C18 C19 169.4(2) . . . . ?
C3 C2 C6 C5 2.9(3) . . . . ?
C3 C2 C6 C7 -177.6(2) . . . . ?
C17 C26 C27 C36 0.0(3) . . . . ?
C17 C26 C27 C28 179.2(3) . . . . ?
C17 C26 C25 C24 -2.5(4) . . . . ?
C17 C3 C2 C1 50.1(4) . . . . ?
C17 C3 C2 C6 -133.1(2) . . . . ?
C17 C3 C4 C5 153.4(2) . . . . ?
C17 C18 C19 C24 -2.5(4) . . . . ?
C17 C18 C19 C20 176.8(2) . . . . ?
C28 C27 C36 C3 170.3(2) . . . . ?
C28 C27 C36 C35 -4.6(4) . . . . ?
C28 C29 C30 C44 -47.9(6) . . . . ?
C28 C29 C30 C31 -163.1(3) . . . . ?
C28 C29 C30 C43 77.2(6) . . . . ?
C28 C29 C30 C31A 162.3(8) . . . . ?
C28 C29 C30 C43A 49.8(8) . . . . ?
C28 C29 C30 C44A -63.0(14) . . . . ?
C24 C19 C20 C37 -112.1(5) . . . . ?
C24 C19 C20 C38 132.1(5) . . . . ?
C24 C19 C20 C21 14.3(5) . . . . ?
C24 C19 C20 C21A -19.1(6) . . . . ?
C24 C19 C20 C38A 102.2(7) . . . . ?
C24 C19 C20 C37A -134.1(6) . . . . ?
C24 C23 C22 C21 -45.0(9) . . . . ?
C24 C23 C22A C21A 46.9(9) . . . . ?
C35 C36 C3 C17 -170.3(2) . . . . ?
C35 C36 C3 C2 -34.4(3) . . . . ?
C35 C36 C3 C4 79.6(3) . . . . ?
C35 C34 C29 C28 -2.1(4) . . . . ?
C35 C34 C29 C30 175.9(2) . . . . ?
C35 C34 C33 C42 68.5(4) . . . . ?
C35 C34 C33 C32 -163.7(3) . . . . ?
C35 C34 C33 C41 -50.1(4) . . . . ?
C35 C34 C33 C32A 169.3(8) . . . . ?
C1 C2 C6 C5 179.9(2) . . . . ?
C1 C2 C6 C7 -0.6(4) . . . . ?
C1 C12 C8 C7 1.2(4) . . . . ?
C1 C12 C8 C9 -177.6(2) . . . . ?
C1 C12 C11 C64 72.1(3) . . . . ?
C1 C12 C11 C45 -51.1(4) . . . . ?
C1 C12 C11 C10 -168.3(3) . . . . ?
C18 C19 C20 C37 68.6(5) . . . . ?
C18 C19 C20 C38 -47.2(6) . . . . ?
C18 C19 C20 C21 -165.0(5) . . . . ?
C18 C19 C20 C21A 161.6(5) . . . . ?
C18 C19 C20 C38A -77.1(7) . . . . ?
C18 C19 C20 C37A 46.6(7) . . . . ?
C2 C3 C17 C26 -147.6(2) . . . . ?
C2 C3 C17 C18 41.1(4) . . . . ?
C2 C3 C4 C5 24.2(3) . . . . ?
C2 C1 C12 C8 -2.3(4) . . . . ?
C2 C1 C12 C11 -179.0(2) . . . . ?
C2 C6 C7 C8 -0.6(4) . . . . ?
C19 C24 C25 C26 -1.2(4) . . . . ?
C19 C24 C23 C39 114.9(3) . . . . ?
C19 C24 C23 C40 -125.4(3) . . . . ?
C19 C24 C23 C22 9.1(5) . . . . ?
C19 C24 C23 C22A -18.9(6) . . . . ?
C19 C20 C21 C22 -50.1(8) . . . . ?
C19 C20 C21A C22A 46.9(9) . . . . ?
C64 C63 C62 C57 -1.0(4) . . . . ?
C64 C63 C62 C61 179.2(2) . . . . ?
C64 C11 C10 C9 101.1(3) . . . . ?
C64 C55 C54 C45 -1.9(3) . . . . ?
C64 C55 C54 C53 177.5(3) . . . . ?
C64 C55 C56 C57 -2.2(4) . . . . ?
C5 C6 C7 C8 178.8(3) . . . . ?
C6 C5 C4 C3 -22.4(3) . . . . ?
C25 C26 C27 C36 178.8(3) . . . . ?
C25 C26 C27 C28 -2.0(5) . . . . ?
C25 C26 C17 C3 -168.6(2) . . . . ?
C25 C26 C17 C18 3.7(4) . . . . ?
C25 C24 C19 C18 3.7(4) . . . . ?
C25 C24 C19 C20 -175.6(2) . . . . ?
C25 C24 C23 C39 -63.4(4) . . . . ?
C25 C24 C23 C40 56.4(4) . . . . ?
C25 C24 C23 C22 -169.2(5) . . . . ?
C25 C24 C23 C22A 162.8(5) . . . . ?
C12 C1 C2 C3 178.4(2) . . . . ?
C12 C1 C2 C6 2.0(3) . . . . ?
C12 C8 C7 C6 0.3(4) . . . . ?
C12 C8 C9 C10 -14.4(3) . . . . ?
C12 C8 C9 C16 106.3(3) . . . . ?
C12 C8 C9 C15 -132.3(3) . . . . ?
C12 C11 C10 C9 -23.6(3) . . . . ?
C8 C12 C11 C64 -104.9(3) . . . . ?
C8 C12 C11 C45 131.9(3) . . . . ?
C8 C12 C11 C10 14.7(3) . . . . ?
C8 C9 C10 C11 23.2(3) . . . . ?
C34 C29 C30 C44 134.2(6) . . . . ?
C34 C29 C30 C31 19.0(4) . . . . ?
C34 C29 C30 C43 -100.8(5) . . . . ?
C34 C29 C30 C31A -15.7(9) . . . . ?
C34 C29 C30 C43A -128.2(8) . . . . ?
C34 C29 C30 C44A 119.0(14) . . . . ?
C34 C33 C32 C31 -44.9(6) . . . . ?
C34 C33 C32A C31A 46.8(17) . . . . ?
C7 C8 C9 C10 166.8(3) . . . . ?
C7 C8 C9 C16 -72.5(4) . . . . ?
C7 C8 C9 C15 48.9(4) . . . . ?
C29 C34 C33 C42 -111.7(3) . . . . ?
C29 C34 C33 C32 16.1(4) . . . . ?
C29 C34 C33 C41 129.7(3) . . . . ?
C29 C34 C33 C32A -10.9(8) . . . . ?
C29 C30 C31 C32 -48.2(6) . . . . ?
C29 C30 C31A C32A 49.2(16) . . . . ?
C23 C24 C19 C18 -174.6(2) . . . . ?
C23 C24 C19 C20 6.1(4) . . . . ?
C23 C24 C25 C26 177.2(2) . . . . ?
C23 C22 C21 C20 68.9(11) . . . . ?
C23 C22A C21A C20 -63.6(11) . . . . ?
C45 C11 C10 C9 -150.9(2) . . . . ?
C45 C54 C53 C52 2.0(4) . . . . ?
C45 C46 C47 C52 3.3(4) . . . . ?
C45 C46 C47 C48 -174.7(3) . . . . ?
C4 C3 C17 C26 97.5(2) . . . . ?
C4 C3 C17 C18 -73.7(3) . . . . ?
C4 C3 C2 C1 166.8(2) . . . . ?
C4 C3 C2 C6 -16.4(3) . . . . ?
C4 C5 C6 C2 12.4(3) . . . . ?
C4 C5 C6 C7 -167.1(3) . . . . ?
C63 C64 C11 C12 34.9(4) . . . . ?
C63 C64 C11 C45 167.9(3) . . . . ?
C63 C64 C11 C10 -80.3(3) . . . . ?
C63 C64 C55 C54 -171.4(2) . . . . ?
C63 C64 C55 C56 6.3(4) . . . . ?
C63 C62 C57 C56 5.1(4) . . . . ?
C63 C62 C57 C58 -175.0(3) . . . . ?
C63 C62 C61 C69 -49.1(5) . . . . ?
C63 C62 C61 C60 -168.1(3) . . . . ?
C63 C62 C61 C70 73.2(4) . . . . ?
C63 C62 C61 C60A 153.5(9) . . . . ?
C63 C62 C61 C70A 38.3(10) . . . . ?
C63 C62 C61 C69A -70.2(13) . . . . ?
C11 C64 C63 C62 172.2(2) . . . . ?
C11 C64 C55 C54 11.1(3) . . . . ?
C11 C64 C55 C56 -171.2(2) . . . . ?
C11 C12 C8 C7 178.4(3) . . . . ?
C11 C12 C8 C9 -0.4(3) . . . . ?
C11 C45 C54 C55 -8.2(3) . . . . ?
C11 C45 C54 C53 172.3(2) . . . . ?
C11 C45 C46 C47 -173.9(2) . . . . ?
C55 C64 C63 C62 -4.7(4) . . . . ?
C55 C64 C11 C12 -148.0(2) . . . . ?
C55 C64 C11 C45 -14.9(2) . . . . ?
C55 C64 C11 C10 96.8(3) . . . . ?
C55 C54 C53 C52 -177.4(3) . . . . ?
C9 C8 C7 C6 179.0(3) . . . . ?
C62 C57 C56 C55 -3.6(4) . . . . ?
C62 C57 C58 C72 -113.6(4) . . . . ?
C62 C57 C58 C71 126.8(4) . . . . ?
C62 C57 C58 C59 7.5(4) . . . . ?
C62 C61 C60 C59 -43.6(5) . . . . ?
C62 C61 C60A C59 33.7(16) . . . . ?
N1 C85 C86 O1 -54.9(4) . . . . ?
N1 C73 C74 O2 -55.5(4) . . . . ?
C54 C45 C11 C64 13.8(3) . . . . ?
C54 C45 C11 C12 144.5(2) . . . . ?
C54 C45 C11 C10 -100.6(2) . . . . ?
C54 C45 C46 C47 0.0(4) . . . . ?
C54 C55 C56 C57 175.0(3) . . . . ?
C57 C62 C61 C69 131.1(4) . . . . ?
C57 C62 C61 C60 12.1(4) . . . . ?
C57 C62 C61 C70 -106.6(4) . . . . ?
C57 C62 C61 C60A -26.3(9) . . . . ?
C57 C62 C61 C70A -141.5(10) . . . . ?
C57 C62 C61 C69A 110.0(13) . . . . ?
C57 C58 C59 C60 -40.1(5) . . . . ?
C57 C58 C59 C60A 2.0(11) . . . . ?
C46 C45 C11 C64 -171.9(3) . . . . ?
C46 C45 C11 C12 -41.1(4) . . . . ?
C46 C45 C11 C10 73.7(3) . . . . ?
C46 C45 C54 C55 176.8(2) . . . . ?
C46 C45 C54 C53 -2.7(4) . . . . ?
C46 C47 C52 C53 -3.9(4) . . . . ?
C46 C47 C52 C51 174.7(3) . . . . ?
C46 C47 C48 C49 167.8(3) . . . . ?
C46 C47 C48 C65 -71.9(4) . . . . ?
C46 C47 C48 C66 51.4(5) . . . . ?
C46 C47 C48 C49A -170.3(14) . . . . ?
C46 C47 C48 C65A -42.9(19) . . . . ?
C46 C47 C48 C66A 73.2(17) . . . . ?
C47 C52 C53 C54 1.4(5) . . . . ?
C47 C52 C51 C50 -10.7(6) . . . . ?
C47 C52 C51 C68 110.5(7) . . . . ?
C47 C52 C51 C67 -130.3(5) . . . . ?
C47 C52 C51 C50A 17.7(15) . . . . ?
C47 C52 C51 C68A 139.9(11) . . . . ?
C47 C52 C51 C67A -110.1(15) . . . . ?
C47 C48 C49 C50 46.1(6) . . . . ?
C47 C48 C49A C50A -28(3) . . . . ?
C56 C55 C54 C45 -179.2(3) . . . . ?
C56 C55 C54 C53 0.2(5) . . . . ?
C56 C57 C58 C72 66.3(4) . . . . ?
C56 C57 C58 C71 -53.3(5) . . . . ?
C56 C57 C58 C59 -172.6(3) . . . . ?
C14 C5 C6 C2 -108.2(3) . . . . ?
C14 C5 C6 C7 72.3(3) . . . . ?
C14 C5 C4 C3 98.0(3) . . . . ?
C33 C34 C29 C28 178.1(2) . . . . ?
C33 C34 C29 C30 -3.9(4) . . . . ?
C33 C32 C31 C30 63.3(7) . . . . ?
C52 C47 C48 C49 -10.1(4) . . . . ?
C52 C47 C48 C65 110.2(4) . . . . ?
C52 C47 C48 C66 -126.4(5) . . . . ?
C52 C47 C48 C49A 11.8(15) . . . . ?
C52 C47 C48 C65A 139.3(19) . . . . ?
C52 C47 C48 C66A -104.7(17) . . . . ?
C52 C51 C50 C49 45.3(6) . . . . ?
C52 C51 C50A C49A -41(4) . . . . ?
C13 C5 C6 C2 129.3(2) . . . . ?
C13 C5 C6 C7 -50.2(4) . . . . ?
C13 C5 C4 C3 -140.8(2) . . . . ?
C53 C52 C51 C50 167.9(4) . . . . ?
C53 C52 C51 C68 -70.8(7) . . . . ?
C53 C52 C51 C67 48.4(6) . . . . ?
C53 C52 C51 C50A -163.6(15) . . . . ?
C53 C52 C51 C68A -41.5(12) . . . . ?
C53 C52 C51 C67A 68.6(15) . . . . ?
C30 C31A C32A C33 -70(2) . . . . ?
C58 C57 C56 C55 176.5(3) . . . . ?
C58 C59 C60 C61 60.3(6) . . . . ?
C58 C59 C60A C61 -23.7(19) . . . . ?
C16 C9 C10 C11 -96.1(3) . . . . ?
N2 C90 C89 O4 75.8(6) . . . . ?
C48 C47 C52 C53 173.9(3) . . . . ?
C48 C47 C52 C51 -7.4(5) . . . . ?
C48 C49A C50A C51 47(5) . . . . ?
C61 C62 C57 C56 -175.0(3) . . . . ?
C61 C62 C57 C58 4.8(4) . . . . ?
C15 C9 C10 C11 142.3(2) . . . . ?
C75 O2 C74 C73 176.5(3) . . . . ?
C85 N1 C73 C74 176.0(3) . . . . ?
C85 N1 C79 C80 -73.4(4) . . . . ?
O4 C89A C90A N2 -75.3(8) . . . . ?
C77 O5 C76 C75 -179.1(3) . . . . ?
C39 C23 C22 C21 -158.9(7) . . . . ?
C39 C23 C22A C21A -81.6(8) . . . . ?
C73 N1 C85 C86 -60.0(4) . . . . ?
C73 N1 C79 C80 161.7(3) . . . . ?
C40 C23 C22 C21 85.3(8) . . . . ?
C40 C23 C22A C21A 163.0(8) . . . . ?
C42 C33 C32 C31 80.1(5) . . . . ?
C42 C33 C32A C31A 158.6(15) . . . . ?
C81 O3 C80 C79 -169.5(3) . . . . ?
C51 C52 C53 C54 -177.3(3) . . . . ?
C51 C50 C49 C48 -65.4(7) . . . . ?
C74 O2 C75 C76 -149.5(3) . . . . ?
C76 O5 C77 C78 -176.0(3) . . . . ?
C86 O1 C87 C88 174.8(4) . . . . ?
C78 N2 C84 C83 -68.2(4) . . . . ?
C78 N2 C90 C89 80.8(6) . . . . ?
C78 N2 C90A C89A 169.2(6) . . . . ?
C82 O6 C83 C84 170.8(3) . . . . ?
C87 O1 C86 C85 178.2(3) . . . . ?
C41 C33 C32 C31 -163.2(5) . . . . ?
C41 C33 C32A C31A -85.8(16) . . . . ?
C44 C30 C31 C32 -166.9(6) . . . . ?
C80 O3 C81 C82 177.0(3) . . . . ?
C79 N1 C85 C86 174.9(3) . . . . ?
C79 N1 C73 C74 -59.3(4) . . . . ?
C83 O6 C82 C81 166.0(3) . . . . ?
C88 O4 C89 C90 85.2(7) . . . . ?
C88 O4 C89A C90A 173.2(5) . . . . ?
C65 C48 C49 C50 -76.0(7) . . . . ?
C72 C58 C59 C60 81.4(5) . . . . ?
C72 C58 C59 C60A 123.5(10) . . . . ?
C37 C20 C21 C22 74.6(9) . . . . ?
C84 N2 C78 C77 94.4(4) . . . . ?
C84 N2 C90 C89 -158.6(5) . . . . ?
C84 N2 C90A C89A -65.8(8) . . . . ?
C66 C48 C49 C50 163.8(7) . . . . ?
C71 C58 C59 C60 -160.9(4) . . . . ?
C71 C58 C59 C60A -118.8(10) . . . . ?
C43 C30 C31 C32 72.9(7) . . . . ?
C38 C20 C21 C22 -168.9(8) . . . . ?
C90 N2 C78 C77 -151.4(5) . . . . ?
C90 N2 C84 C83 165.6(4) . . . . ?
C68 C51 C50 C49 -76.2(8) . . . . ?
C67 C51 C50 C49 166.9(7) . . . . ?
C89 O4 C88 C87 156.9(5) . . . . ?
C89A O4 C88 C87 -176.8(4) . . . . ?
C90A N2 C78 C77 -131.8(5) . . . . ?
C90A N2 C84 C83 171.6(5) . . . . ?
C69 C61 C60 C59 -165.3(6) . . . . ?
C70 C61 C60 C59 75.1(5) . . . . ?
C70A C61 C60A C59 151.1(15) . . . . ?
C69A C61 C60A C59 -98(2) . . . . ?
C43A C30 C31A C32A 162.1(14) . . . . ?
C44A C30 C31A C32A -83(2) . . . . ?
C38A C20 C21A C22A -73.4(10) . . . . ?
C37A C20 C21A C22A 165.4(10) . . . . ?
C65A C48 C49A C50A -154(3) . . . . ?
C66A C48 C49A C50A 90(4) . . . . ?
C68A C51 C50A C49A -161(3) . . . . ?
C67A C51 C50A C49A 73(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 1.308
_oxdiff_exptl_absorpt_empirical_full_min 0.835
