#------------------------------------------------------------------------------
#$Date: 2026-02-20 00:04:22 +0100 (Fri 20 de Feb de 2026) $
#$Revision: 304551 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/54/7135430.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7135430
loop_
_publ_author_name
'Duari, Prakash'
'Jörges, Mike'
'Mondal, Sunita'
'Feichtner, Kai-Stephan'
'Gessner, Viktoria H.'
_publ_section_title
;
 Reactivity of ketenyl anions towards ammonia.
;
_journal_issue                   14
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4293
_journal_page_last               4297
_journal_paper_doi               10.1039/d5cc06975k
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C108 H114 K6 N2 O12 P6 S6'
_chemical_formula_sum            'C108 H114 K6 N2 O12 P6 S6'
_chemical_formula_weight         2244.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2025-11-21
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-11-25 deposited with the CCDC.	2026-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.1107(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.33755(12)
_cell_length_b                   22.84495(10)
_cell_length_c                   23.04768(11)
_cell_measurement_reflns_used    133955
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.5000
_cell_measurement_theta_min      2.6240
_cell_volume                     12686.11(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS (G.M. Sheldrick, 1997)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00   3.00   0.50    1.50    --  -47.03  19.00 114.00   50
  2  ω     37.00  71.00   0.50    1.50    --   47.03  19.00 114.00   68
  3  ω     78.00 103.00   0.50    1.50    --   47.03  19.00 114.00   50
  4  ω    -25.00  29.00   0.50    1.50    --   47.03 -19.00 -53.00  108
  5  ω   -135.00 -91.00   0.50    6.00    --  -91.75 -19.00 -53.00   88
  6  ω     93.00 153.00   0.50    6.00    --  105.91  19.00 114.00  120
  7  ω    -43.00 -17.00   0.50    1.50    --    6.00 127.00-148.52   52
  8  ω    -60.00 -35.00   0.50    1.50    --   14.00 166.00 -80.39   50
  9  ω    -12.00  14.00   0.50    1.50    --   18.00  98.00 109.09   52
 10  ω     -7.00  18.00   0.50    1.50    --   26.00  99.00 -22.80   50
 11  ω      1.00  26.00   0.50    1.50    --   34.00  98.00 122.78   50
 12  ω      7.00  32.00   0.50    1.50    --   38.00  94.00 -70.63   50
 13  ω     13.00  38.00   0.50    1.50    --   42.00  91.00  63.68   50
 14  ω     17.00  42.00   0.50    1.50    --   46.00  90.00 -16.33   50
 15  ω     17.00  42.00   0.50    1.50    --   46.00  90.00-122.27   50
 16  ω     17.00  42.00   0.50    1.50    --   46.00  90.00-145.06   50
 17  ω   -104.00 -57.00   0.50    1.50    --  -47.03 -19.00 -53.00   94
 18  ω    -69.00 -39.00   0.50    1.50    --  -47.03 -19.00  60.00   60
 19  ω    -85.00 -22.00   0.50    1.50    --  -47.03 125.00 150.00  126
 20  ω   -102.00 -74.00   0.50    1.50    --  -47.03 -19.00  60.00   56
 21  ω    -98.00 -36.00   0.50    1.50    --  -47.03 -19.00-150.00  124
 22  ω     36.00  93.00   0.50    1.50    --   47.03-125.00 150.00  114
 23  ω     53.00  84.00   0.50    1.50    --   47.03-125.00-150.00   62
 24  ω     90.00 116.00   0.50    1.50    --   50.00  77.00 168.59   52
 25  ω     27.00  59.00   0.50    1.50    --   50.00  77.00 168.59   64
 26  ω     29.00  75.00   0.50    1.50    --   50.00  75.00-167.33   92
 27  ω     32.00  64.00   0.50    1.50    --   54.00  75.00 123.07   64
 28  ω     37.00  63.00   0.50    1.50    --   58.00  76.00-140.43   52
 29  ω     75.00 108.00   0.50    1.50    --   58.00  75.00  82.50   66
 30  ω     35.00  81.00   0.50    1.50    --   58.00  77.00 -75.71   92
 31  ω     38.00  70.00   0.50    1.50    --   58.00  73.00 -12.49   64
 32  ω     35.00  60.00   0.50    1.50    --   58.00  77.00  57.36   50
 33  ω     35.00  61.00   0.50    1.50    --   58.00  77.00-178.74   52
 34  ω     36.00  66.00   0.50    1.50    --   58.00  75.00  82.50   60
 35  ω     37.00  63.00   0.50    1.50    --   58.00  74.00-101.42   52
 36  ω     93.00 120.00   0.50    1.50    --   62.00  75.00 -46.11   54
 37  ω     41.00  86.00   0.50    1.50    --   62.00  75.00 -46.11   90
 38  ω     40.00  65.00   0.50    1.50    --   62.00  76.00 156.28   50
 39  ω     39.00  64.00   0.50    1.50    --   62.00  77.00  27.29   50
 40  ω    -81.00 -47.00   0.50    1.50    --  -66.00 -69.00 -47.47   68
 41  ω    -80.00 -48.00   0.50    1.50    --  -66.00 -70.00 -20.56   64
 42  ω     47.00  73.00   0.50    1.50    --   70.00  77.00-157.80   52
 43  ω     48.00  79.00   0.50    1.50    --   70.00  77.00  95.90   62
 44  ω    119.00 144.00   0.50    1.50    --   74.00  77.00  69.30   50
 45  ω     52.00  78.00   0.50    1.50    --   74.00  77.00  69.30   52
 46  ω    -81.00 -52.00   0.50    6.00    --  -74.00 -75.00 159.89   58
 47  ω    -81.00 -53.00   0.50    6.00    --  -74.00 -72.00  27.81   56
 48  ω    -87.00 -57.00   0.50    6.00    --  -74.00 -65.00-134.73   60
 49  ω    -83.00 -57.00   0.50    6.00    --  -78.00 -74.00-141.08   52
 50  ω    -90.00 -59.00   0.50    6.00    --  -78.00 -73.00 172.37   62
 51  ω    -83.00 -57.00   0.50    6.00    --  -78.00 -72.00 -94.15   52
 52  ω    -82.00 -56.00   0.50    6.00    --  -78.00 -75.00 129.93   52
 53  ω    -82.00 -56.00   0.50    6.00    --  -78.00 -74.00  20.11   52
 54  ω    -90.00 -56.00   0.50    6.00    --  -78.00 -74.00 145.38   68
 55  ω    -96.00 -55.00   0.50    6.00    --  -78.00 -77.00 116.60   82
 56  ω    -84.00 -58.00   0.50    6.00    --  -78.00 -71.00 -17.14   52
 57  ω    -81.00 -56.00   0.50    6.00    --  -78.00 -75.00-123.61   50
 58  ω    -89.00 -61.00   0.50    6.00    --  -82.00 -72.00 -30.23   56
 59  ω    -87.00 -61.00   0.50    6.00    --  -82.00 -73.00-155.09   52
 60  ω   -145.00-119.00   0.50    6.00    --  -86.00 -74.00  89.13   52
 61  ω    -89.00 -63.00   0.50    6.00    --  -86.00 -76.00  64.94   52
 62  ω    -96.00 -64.00   0.50    6.00    --  -86.00 -75.00 -53.56   64
 63  ω    -91.00 -65.00   0.50    6.00    --  -86.00 -74.00  89.13   52
 64  ω   -160.00 -67.00   0.50    6.00    --  -90.00 -76.00 129.99  186
 65  ω   -161.00 -68.00   0.50    6.00    --  -90.00 -75.00-106.11  186
 66  ω   -162.00-131.00   0.50    6.00    --  -91.75 -77.00 -90.00   62
 67  ω   -144.00 -72.00   0.50    6.00    --  -91.75 -75.00 160.93  144
 68  ω   -135.00 -72.00   0.50    6.00    --  -91.75 -75.00 -26.18  126
 69  ω   -134.00 -70.00   0.50    6.00    --  -91.75 -77.00 120.00  128
 70  ω   -158.00 -74.00   0.50    6.00    --  -91.75 -74.00  67.21  168
 71  ω    -47.00 -20.00   0.50    6.00    --  -91.75  45.00-180.00   54
 72  ω   -150.00 -71.00   0.50    6.00    --  -91.75 -71.00 -44.41  158
 73  ω    -55.00 -28.00   0.50    6.00    --  -91.75  77.00-120.00   54
 74  ω   -142.00 -69.00   0.50    6.00    --  -91.75 -77.00  60.00  146
 75  ω    -98.00 -72.00   0.50    6.00    --  -91.75 -71.00  25.98   52
 76  ω    -96.00 -69.00   0.50    6.00    --  -91.75 -77.00-180.00   54
 77  ω   -155.00-110.00   0.50    6.00    --  -91.75 -77.00-180.00   90
 78  ω   -156.00 -72.00   0.50    6.00    --  -91.75 -75.00 -75.98  168
 79  ω    -99.00 -74.00   0.50    6.00    --  -91.75 -74.00  44.28   50
 80  ω    -94.00 -69.00   0.50    6.00    --  -91.75 -77.00  91.65   50
 81  ω    -68.00 -19.00   0.50    6.00    --  -91.75  61.00 -30.00   98
 82  ω   -106.00 -69.00   0.50    6.00    --  -91.75 -77.00-120.00   74
 83  ω   -143.00 -70.00   0.50    6.00    --  -91.75 -77.00 -60.00  146
 84  ω   -116.00 -72.00   0.50    6.00    --  -91.75 -71.00-141.97   88
 85  ω   -158.00-121.00   0.50    6.00    --  -91.75 -74.00  44.28   74
 86  ω    -47.00 -20.00   0.50    6.00    --  -91.75  45.00  30.00   54
 87  ω    -47.00 -21.00   0.50    6.00    --  -91.75  45.00 -90.00   52
 88  ω   -146.00-120.00   0.50    6.00    --  -91.75 -71.00-141.97   52
 89  ω   -163.00 -71.00   0.50    6.00    --  -91.75 -77.00-150.00  184
 90  ω    -84.00 -30.00   0.50    6.00    --  -91.75 125.00  60.00  108
 91  ω   -155.00 -71.00   0.50    6.00    --  -91.75 -71.00  14.85  168
 92  ω    -99.00 -70.00   0.50    6.00    --  -91.75  77.00-120.00   58
 93  ω    -97.00 -72.00   0.50    6.00    --  -91.75 -69.00 -19.32   50
 94  ω   -141.00 -71.00   0.50    6.00    --  -91.75 -72.00-170.94  140
 95  ω   -141.00-116.00   0.50    6.00    --  -91.75 -71.00   4.69   50
 96  ω   -101.00 -71.00   0.50    6.00    --  -91.75 -71.00   4.69   60
 97  ω   -159.00-133.00   0.50    6.00    --  -91.75 -69.00 -19.32   52
 98  ω    -94.00 -69.00   0.50    6.00    --  -91.75 -77.00 -90.00   50
 99  ω     36.00  73.00   0.50    6.00    --  105.91 -61.00-180.00   74
100  ω     38.00 111.00   0.50    6.00    --  105.91-125.00-180.00  146
101  ω     37.00 110.00   0.50    6.00    --  105.91-125.00 -60.00  146
102  ω     72.00 124.00   0.50    6.00    --  105.91-141.00  49.51  104
103  ω     82.00 112.00   0.50    6.00    --  105.91-125.00 -90.00   60
104  ω     36.00  74.00   0.50    6.00    --  105.91-125.00 -90.00   76
105  ω     81.00 111.00   0.50    6.00    --  105.91-125.00  90.00   60
106  ω     42.00  69.00   0.50    6.00    --  105.91 -61.00 150.00   54
107  ω     41.00  66.00   0.50    6.00    --  105.91-125.00  90.00   50
108  ω     34.00 106.00   0.50    6.00    --  105.91 -77.00   0.00  144
109  ω     42.00 103.00   0.50    6.00    --  105.91 -94.00 -30.00  122
110  ω     80.00 111.00   0.50    6.00    --  105.91-125.00 150.00   62
111  ω     46.00  72.00   0.50    6.00    --  105.91-125.00 150.00   52
112  ω     48.00  73.00   0.50    6.00    --  105.91 -61.00  30.00   50
113  ω     82.00 107.00   0.50    6.00    --  105.91-131.00 -18.55   50
114  ω     38.00  70.00   0.50    6.00    --  105.91-131.00 -18.55   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0140269000
_diffrn_orient_matrix_UB_12      -0.0437325000
_diffrn_orient_matrix_UB_13      -0.0508633000
_diffrn_orient_matrix_UB_21      -0.0079865000
_diffrn_orient_matrix_UB_22      0.0512208000
_diffrn_orient_matrix_UB_23      -0.0437851000
_diffrn_orient_matrix_UB_31      0.0618765000
_diffrn_orient_matrix_UB_32      -0.0032545000
_diffrn_orient_matrix_UB_33      -0.0073494000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            189911
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         2.665
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.887
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.527
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       plate
_exptl_crystal_F_000             4688
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.022(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1354
_refine_ls_number_reflns         22119
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0400
_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)+(0.0625P)²+22.0554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1073
_reflns_Friedel_coverage         0.955
_reflns_Friedel_fraction_full    0.955
_reflns_Friedel_fraction_max     0.955
_reflns_number_gt                21830
_reflns_number_total             22119
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc06975k2.cif
_cod_data_source_block           PD-681_full_sq
_cod_original_cell_volume        12686.10(10)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7135430
_shelx_shelxl_version_number     2019/3
_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.
;
_cell_oxdiff_length_a            24.33403(14)
_cell_oxdiff_length_b            22.84715(10)
_cell_oxdiff_length_c            23.04829(10)
_cell_oxdiff_angle_alpha         90.0657(4)
_cell_oxdiff_angle_beta          98.1017(4)
_cell_oxdiff_angle_gamma         90.0296(4)
_cell_oxdiff_volume              12686.10(11)
_cell_oxdiff_measurement_reflns_used 133956
_oxdiff_exptl_absorpt_empirical_full_min 0.776
_oxdiff_exptl_absorpt_empirical_full_max 1.499
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C121 H127 N2 O14 P6 S6 K6'
_chemical_oxdiff_usercomment     'vapor diffusion thf-hex'
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'
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 0.27923(4) 0.83164(4) 0.31457(4) 0.0333(2) Uani 1 1 d . . . . .
S1 S 0.00421(5) 0.69281(5) 0.51529(5) 0.0351(2) Uani 1 1 d . . . . .
P1 P -0.02203(5) 0.71741(5) 0.43344(5) 0.0274(2) Uani 1 1 d . . . . .
O1 O 0.09102(13) 0.77601(14) 0.43470(14) 0.0308(7) Uani 1 1 d . . . . .
N1 N 0.11389(15) 0.73091(16) 0.35211(15) 0.0262(7) Uani 1 1 d . . . . .
C1 C 0.02538(19) 0.7123(2) 0.3833(2) 0.0297(9) Uani 1 1 d . . . . .
H1 H 0.016487 0.689135 0.349077 0.036 Uiso 1 1 calc R U . . .
K2 K 0.24705(4) 0.68075(4) 0.35425(4) 0.02769(19) Uani 1 1 d . . . . .
S2 S 0.17929(5) 0.93561(5) 0.31866(6) 0.0398(3) Uani 1 1 d . . . . .
P2 P 0.11635(5) 0.89034(5) 0.27650(5) 0.0294(2) Uani 1 1 d . . . . .
O2 O 0.18474(13) 0.77792(14) 0.31345(14) 0.0305(7) Uani 1 1 d . . . . .
N2 N 0.26503(15) 0.73051(16) 0.49387(16) 0.0269(7) Uani 1 1 d . . . . .
C2 C 0.07514(18) 0.74121(19) 0.39268(18) 0.0261(9) Uani 1 1 d . . . . .
K3 K 0.19548(4) 0.54421(4) 0.40761(5) 0.0374(2) Uani 1 1 d . . . . .
S3 S 0.21563(5) 0.57620(5) 0.26265(5) 0.0364(3) Uani 1 1 d . . . . .
P3 P 0.13812(5) 0.60238(5) 0.23790(5) 0.0299(2) Uani 1 1 d . . . . .
O3 O 0.13218(13) 0.63246(13) 0.36912(13) 0.0296(6) Uani 1 1 d . . . . .
C3 C 0.0975(2) 0.8252(2) 0.3077(2) 0.0316(10) Uani 1 1 d . . . . .
H3 H 0.057575 0.819034 0.311717 0.038 Uiso 1 1 calc R U . . .
K4 K 0.13520(4) 0.66630(4) 0.48850(4) 0.0300(2) Uani 1 1 d . . . . .
S4 S 0.13002(5) 0.68805(7) 0.63203(5) 0.0454(3) Uani 1 1 d . . . . .
P4 P 0.20896(5) 0.71270(6) 0.64916(5) 0.0348(3) Uani 1 1 d . . . . .
O4 O 0.19891(13) 0.78147(14) 0.53549(13) 0.0315(7) Uani 1 1 d . . . . .
C4 C 0.13413(18) 0.77960(19) 0.32227(18) 0.0265(9) Uani 1 1 d . . . . .
K5 K 0.18915(4) 0.83838(4) 0.43002(4) 0.0295(2) Uani 1 1 d . . . . .
S5 S 0.32190(5) 0.55061(5) 0.38657(5) 0.0344(2) Uani 1 1 d . . . . .
P5 P 0.35055(5) 0.58485(5) 0.46444(5) 0.0279(2) Uani 1 1 d . . . . .
O5 O 0.23863(13) 0.63443(14) 0.47524(14) 0.0312(7) Uani 1 1 d . . . . .
C5 C 0.11668(19) 0.6658(2) 0.2709(2) 0.0300(9) Uani 1 1 d . . . . .
H5 H 0.101449 0.696976 0.246446 0.036 Uiso 1 1 calc R U . . .
K6 K 0.09337(4) 0.80463(5) 0.54615(4) 0.0362(2) Uani 1 1 d . . . . .
S6 S 0.30989(5) 0.92765(5) 0.41488(6) 0.0386(3) Uani 1 1 d . . . . .
P6 P 0.35144(5) 0.87850(5) 0.47715(5) 0.0311(2) Uani 1 1 d . . . . .
O6 O 0.29895(13) 0.77348(13) 0.41572(13) 0.0285(6) Uani 1 1 d . . . . .
C6 C 0.12091(18) 0.6726(2) 0.33079(19) 0.0276(9) Uani 1 1 d . . . . .
C7 C 0.2487(2) 0.7082(2) 0.5924(2) 0.0327(10) Uani 1 1 d . . . . .
H7 H 0.279744 0.682616 0.595624 0.039 Uiso 1 1 calc R U . . .
C8 C 0.23539(18) 0.7418(2) 0.54262(19) 0.0283(9) Uani 1 1 d . . . . .
C9 C 0.31615(19) 0.8227(2) 0.5067(2) 0.0321(10) Uani 1 1 d . . . . .
H9 H 0.320186 0.817842 0.550167 0.038 Uiso 1 1 calc R U . . .
O10S O 0.32579(15) 0.72491(16) 0.29137(16) 0.0410(8) Uani 1 1 d . . . . .
C10 C 0.29502(17) 0.77650(18) 0.47025(18) 0.0257(9) Uani 1 1 d . . . . .
C11 C 0.33342(19) 0.65693(19) 0.4786(2) 0.0300(9) Uani 1 1 d . . . . .
H11 H 0.361220 0.686403 0.483741 0.036 Uiso 1 1 calc R U . . .
C11S C 0.3810(3) 0.7248(3) 0.3222(3) 0.0612(17) Uani 1 1 d . . . . .
H11A H 0.380682 0.726894 0.365094 0.073 Uiso 1 1 calc R U . . .
H11B H 0.402638 0.758175 0.310057 0.073 Uiso 1 1 calc R U . . .
C12 C 0.27839(18) 0.67065(19) 0.48233(18) 0.0267(9) Uani 1 1 d . . . . .
C12S C 0.4055(3) 0.6662(4) 0.3051(4) 0.076(2) Uani 1 1 d . . . . .
H12A H 0.443463 0.671864 0.295343 0.091 Uiso 1 1 calc R U . . .
H12B H 0.406976 0.637664 0.337595 0.091 Uiso 1 1 calc R U . . .
C13 C -0.0806(2) 0.6732(2) 0.4001(2) 0.0348(10) Uani 1 1 d . . . . .
C13S C 0.3673(3) 0.6454(3) 0.2529(4) 0.070(2) Uani 1 1 d . . . . .
H13A H 0.346692 0.610163 0.262352 0.084 Uiso 1 1 calc R U . . .
H13B H 0.388085 0.636218 0.220015 0.084 Uiso 1 1 calc R U . . .
C14 C -0.0852(3) 0.6153(3) 0.4165(3) 0.065(2) Uani 1 1 d . . . . .
H14 H -0.058873 0.598977 0.446462 0.078 Uiso 1 1 calc R U . . .
C14S C 0.3286(3) 0.6964(3) 0.2379(3) 0.0551(15) Uani 1 1 d . . . . .
H14A H 0.343315 0.723076 0.209914 0.066 Uiso 1 1 calc R U . . .
H14B H 0.291442 0.682576 0.220255 0.066 Uiso 1 1 calc R U . . .
C15 C -0.1284(3) 0.5810(3) 0.3889(4) 0.084(3) Uani 1 1 d . . . . .
H15 H -0.130468 0.540765 0.398847 0.101 Uiso 1 1 calc R U . . .
C16 C -0.1679(3) 0.6049(3) 0.3478(3) 0.072(2) Uani 1 1 d . . . . .
H16 H -0.197740 0.581342 0.329906 0.086 Uiso 1 1 calc R U . . .
C17 C -0.1647(3) 0.6618(4) 0.3321(3) 0.077(2) Uani 1 1 d . . . . .
H17 H -0.192360 0.677868 0.303309 0.092 Uiso 1 1 calc R U . . .
C18 C -0.1214(3) 0.6968(3) 0.3581(3) 0.0572(17) Uani 1 1 d . . . . .
H18 H -0.119528 0.736744 0.347129 0.069 Uiso 1 1 calc R U . . .
C19 C -0.05065(18) 0.7915(2) 0.43220(19) 0.0299(9) Uani 1 1 d . . . . .
O20S O 0.33060(18) 0.8704(2) 0.2253(2) 0.0615(11) Uani 1 1 d D . . . .
C21S C 0.3696(3) 0.9131(4) 0.2488(4) 0.084(3) Uani 1 1 d D . . . .
H21A H 0.400509 0.915415 0.225278 0.100 Uiso 1 1 calc R U . . .
H21B H 0.384924 0.903081 0.289697 0.100 Uiso 1 1 calc R U . . .
C22S C 0.3391(4) 0.9698(4) 0.2468(4) 0.096(3) Uani 1 1 d D . . . .
H22A H 0.364275 1.003303 0.243456 0.115 Uiso 1 1 calc R U . . .
H22B H 0.320508 0.975127 0.281995 0.115 Uiso 1 1 calc R U . . .
C23S C 0.2970(4) 0.9632(4) 0.1918(6) 0.109(4) Uani 1 1 d D . . . .
H23A H 0.260161 0.977968 0.198404 0.131 Uiso 1 1 calc R U . . .
H23B H 0.309143 0.984737 0.158581 0.131 Uiso 1 1 calc R U . . .
C24S C 0.2952(4) 0.8996(4) 0.1805(4) 0.089(3) Uani 1 1 d D . . . .
H24A H 0.256690 0.885097 0.179344 0.106 Uiso 1 1 calc R U . . .
H24B H 0.307241 0.891415 0.142007 0.106 Uiso 1 1 calc R U . . .
C20 C -0.0946(2) 0.8022(2) 0.4627(2) 0.0432(12) Uani 1 1 d . . . . .
H20 H -0.108409 0.771873 0.484811 0.052 Uiso 1 1 calc R U . . .
C21 C -0.1190(2) 0.8584(3) 0.4608(3) 0.0486(13) Uani 1 1 d . . . . .
H21 H -0.149824 0.865682 0.480829 0.058 Uiso 1 1 calc R U . . .
C22 C -0.0975(2) 0.9029(2) 0.4296(2) 0.0429(12) Uani 1 1 d . . . . .
H22 H -0.112996 0.941109 0.428898 0.052 Uiso 1 1 calc R U . . .
C23 C -0.0536(2) 0.8911(2) 0.3996(2) 0.0436(12) Uani 1 1 d . . . . .
H23 H -0.039169 0.921300 0.377773 0.052 Uiso 1 1 calc R U . . .
C24 C -0.0304(2) 0.8357(2) 0.4008(2) 0.0387(11) Uani 1 1 d . . . . .
H24 H -0.000207 0.828280 0.379833 0.046 Uiso 1 1 calc R U . . .
C25 C 0.0514(2) 0.9319(2) 0.2676(2) 0.0409(12) Uani 1 1 d . . . . .
C26 C 0.0493(2) 0.9882(2) 0.2888(2) 0.0436(12) Uani 1 1 d . . . . .
H26 H 0.082398 1.006527 0.306925 0.052 Uiso 1 1 calc R U . . .
C27 C -0.0007(3) 1.0182(3) 0.2840(3) 0.0576(17) Uani 1 1 d . . . . .
H27 H -0.001772 1.056812 0.299040 0.069 Uiso 1 1 calc R U . . .
C28 C -0.0491(3) 0.9920(3) 0.2575(3) 0.0613(18) Uani 1 1 d . . . . .
H28 H -0.083249 1.012696 0.253867 0.074 Uiso 1 1 calc R U . . .
C29 C -0.0472(3) 0.9359(3) 0.2363(3) 0.0643(19) Uani 1 1 d . . . . .
H29 H -0.080494 0.917784 0.218395 0.077 Uiso 1 1 calc R U . . .
O30S O 0.14373(16) 0.90575(15) 0.50905(16) 0.0432(8) Uani 1 1 d D . . . .
C31S C 0.1280(3) 0.9598(3) 0.4806(3) 0.0617(17) Uani 1 1 d D . . . .
H31A H 0.100821 0.980935 0.501040 0.074 Uiso 1 1 calc R U . . .
H31B H 0.111647 0.953298 0.439289 0.074 Uiso 1 1 calc R U . . .
C32S C 0.1831(4) 0.9938(3) 0.4845(3) 0.077(2) Uani 1 1 d D . . . .
H32A H 0.199822 0.989155 0.448075 0.092 Uiso 1 1 calc R U . . .
H32B H 0.177183 1.035944 0.491313 0.092 Uiso 1 1 calc R U . . .
C33S C 0.2200(3) 0.9667(4) 0.5364(4) 0.078(2) Uani 1 1 d D . . . .
H33A H 0.253724 0.949200 0.523924 0.094 Uiso 1 1 calc R U . . .
H33B H 0.231358 0.996269 0.567127 0.094 Uiso 1 1 calc R U . . .
C34S C 0.1848(3) 0.9211(3) 0.5579(3) 0.0606(17) Uani 1 1 d D . . . .
H34A H 0.207342 0.886454 0.571764 0.073 Uiso 1 1 calc R U . . .
H34B H 0.166758 0.936338 0.590732 0.073 Uiso 1 1 calc R U . . .
C30 C 0.0024(2) 0.9054(3) 0.2406(3) 0.0501(14) Uani 1 1 d . . . . .
H30 H 0.003198 0.866841 0.225446 0.060 Uiso 1 1 calc R U . . .
C31 C 0.12992(18) 0.8767(2) 0.20178(19) 0.0290(9) Uani 1 1 d . . . . .
C32 C 0.1413(3) 0.9223(3) 0.1666(2) 0.0481(13) Uani 1 1 d . . . . .
H32 H 0.141548 0.961085 0.181537 0.058 Uiso 1 1 calc R U . . .
C33 C 0.1523(3) 0.9136(3) 0.1105(3) 0.0546(15) Uani 1 1 d . . . . .
H33 H 0.157446 0.946094 0.086131 0.065 Uiso 1 1 calc R U . . .
C34 C 0.1558(2) 0.8578(3) 0.0901(2) 0.0509(15) Uani 1 1 d . . . . .
H34 H 0.165523 0.851410 0.052084 0.061 Uiso 1 1 calc R U . . .
C35 C 0.1453(3) 0.8104(3) 0.1245(3) 0.0585(17) Uani 1 1 d . . . . .
H35 H 0.147020 0.771678 0.109957 0.070 Uiso 1 1 calc R U . . .
C36 C 0.1320(3) 0.8202(2) 0.1808(2) 0.0507(14) Uani 1 1 d . . . . .
H36 H 0.124494 0.788080 0.204650 0.061 Uiso 1 1 calc R U . . .
C37 C 0.1263(2) 0.6204(2) 0.1599(2) 0.0348(10) Uani 1 1 d . . . . .
C38 C 0.0722(2) 0.6225(3) 0.1307(2) 0.0480(13) Uani 1 1 d . . . . .
H38 H 0.041799 0.612591 0.150536 0.058 Uiso 1 1 calc R U . . .
C39 C 0.0631(3) 0.6396(3) 0.0716(3) 0.0544(15) Uani 1 1 d . . . . .
H39 H 0.026211 0.641113 0.051557 0.065 Uiso 1 1 calc R U . . .
O40S O 0.11926(16) 0.54557(16) 0.48411(16) 0.0434(8) Uani 1 1 d . . . . .
C40 C 0.1061(3) 0.6539(3) 0.0426(2) 0.0564(16) Uani 1 1 d . . . . .
H40 H 0.099097 0.666541 0.002922 0.068 Uiso 1 1 calc R U . . .
C41 C 0.1606(3) 0.6500(3) 0.0712(3) 0.0516(14) Uani 1 1 d . . . . .
H41 H 0.190833 0.659122 0.050811 0.062 Uiso 1 1 calc R U . . .
C41S C 0.1213(3) 0.5244(3) 0.5437(3) 0.070(2) Uani 1 1 d . . . . .
H41A H 0.144598 0.550342 0.571449 0.084 Uiso 1 1 calc R U . . .
H41B H 0.136921 0.484297 0.547378 0.084 Uiso 1 1 calc R U . . .
C42 C 0.1702(2) 0.6328(2) 0.1298(2) 0.0408(11) Uani 1 1 d . . . . .
H42 H 0.207217 0.629454 0.149114 0.049 Uiso 1 1 calc R U . . .
C42S C 0.0629(4) 0.5246(4) 0.5558(4) 0.081(2) Uani 1 1 d . . . . .
H42A H 0.051460 0.564006 0.567327 0.097 Uiso 1 1 calc R U . . .
H42B H 0.057363 0.496199 0.586951 0.097 Uiso 1 1 calc R U . . .
C43 C 0.0911(2) 0.5417(2) 0.2453(2) 0.0362(11) Uani 1 1 d . . . . .
C43S C 0.0311(3) 0.5061(4) 0.4965(3) 0.073(2) Uani 1 1 d . . . . .
H43A H 0.031468 0.463078 0.491667 0.087 Uiso 1 1 calc R U . . .
H43B H -0.007779 0.519982 0.491865 0.087 Uiso 1 1 calc R U . . .
C44 C 0.0481(2) 0.5468(3) 0.2784(2) 0.0408(11) Uani 1 1 d . . . . .
H44 H 0.041644 0.582959 0.296600 0.049 Uiso 1 1 calc R U . . .
C44S C 0.0634(3) 0.5360(3) 0.4535(3) 0.0541(14) Uani 1 1 d . . . . .
H44A H 0.064497 0.511052 0.418614 0.065 Uiso 1 1 calc R U . . .
H44B H 0.045817 0.573817 0.440652 0.065 Uiso 1 1 calc R U . . .
C45 C 0.0142(2) 0.4983(3) 0.2849(3) 0.0517(14) Uani 1 1 d . . . . .
H45 H -0.014778 0.501251 0.308358 0.062 Uiso 1 1 calc R U . . .
C46 C 0.0229(3) 0.4462(3) 0.2573(3) 0.0554(16) Uani 1 1 d . . . . .
H46 H -0.000537 0.413657 0.261381 0.066 Uiso 1 1 calc R U . . .
C47 C 0.0659(3) 0.4409(3) 0.2234(3) 0.0506(14) Uani 1 1 d . . . . .
H47 H 0.071665 0.405036 0.204256 0.061 Uiso 1 1 calc R U . . .
C48 C 0.0999(2) 0.4885(3) 0.2179(3) 0.0459(12) Uani 1 1 d . . . . .
H48 H 0.129618 0.484982 0.195397 0.055 Uiso 1 1 calc R U . . .
C49 C 0.2477(2) 0.6678(2) 0.7064(2) 0.0383(11) Uani 1 1 d . . . . .
O50S O 0.0405(10) 0.8845(10) 0.6017(7) 0.049(3) Uani 0.65(4) 1 d . U P A 1
C51S C 0.0508(7) 0.9271(7) 0.6461(7) 0.060(4) Uani 0.65(4) 1 d . U P A 1
H51C H 0.091096 0.934502 0.656372 0.072 Uiso 0.65(4) 1 calc R U P A 1
H51D H 0.035474 0.914899 0.681789 0.072 Uiso 0.65(4) 1 calc R U P A 1
C52S C 0.0214(8) 0.9802(6) 0.6191(7) 0.060(4) Uani 0.65(4) 1 d D U P A 1
H52A H 0.045820 1.002355 0.596021 0.072 Uiso 0.65(4) 1 calc R U P A 1
H52B H 0.010343 1.006168 0.649751 0.072 Uiso 0.65(4) 1 calc R U P A 1
C53S C -0.0288(8) 0.9579(8) 0.5800(9) 0.071(4) Uani 0.65(4) 1 d D U P A 1
H53A H -0.032433 0.977122 0.541105 0.085 Uiso 0.65(4) 1 calc R U P A 1
H53B H -0.062930 0.965418 0.597643 0.085 Uiso 0.65(4) 1 calc R U P A 1
C54S C -0.0187(10) 0.8907(9) 0.5744(12) 0.095(6) Uani 0.65(4) 1 d . U P A 1
H54A H -0.043727 0.867690 0.595921 0.114 Uiso 0.65(4) 1 calc R U P A 1
H54B H -0.023844 0.878153 0.532818 0.114 Uiso 0.65(4) 1 calc R U P A 1
O50T O 0.038(2) 0.891(2) 0.600(2) 0.073(8) Uani 0.35(4) 1 d . U P A 2
C51T C 0.0457(16) 0.9459(19) 0.629(2) 0.085(8) Uani 0.35(4) 1 d . U P A 2
H51A H 0.049275 0.939344 0.672100 0.102 Uiso 0.35(4) 1 calc R U P A 2
H51B H 0.080847 0.963459 0.620596 0.102 Uiso 0.35(4) 1 calc R U P A 2
C52T C 0.0015(18) 0.9858(17) 0.612(2) 0.093(8) Uani 0.35(4) 1 d D U P A 2
H52C H 0.010158 1.013682 0.582046 0.112 Uiso 0.35(4) 1 calc R U P A 2
H52D H -0.009208 1.007490 0.646192 0.112 Uiso 0.35(4) 1 calc R U P A 2
C53T C -0.0410(16) 0.9425(19) 0.589(2) 0.089(8) Uani 0.35(4) 1 d D U P A 2
H53C H -0.071988 0.960558 0.562149 0.107 Uiso 0.35(4) 1 calc R U P A 2
H53D H -0.055730 0.920171 0.619896 0.107 Uiso 0.35(4) 1 calc R U P A 2
C54T C -0.0003(15) 0.9028(17) 0.5531(19) 0.082(7) Uani 0.35(4) 1 d . U P A 2
H54C H -0.018892 0.867108 0.535624 0.099 Uiso 0.35(4) 1 calc R U P A 2
H54D H 0.015450 0.925441 0.522745 0.099 Uiso 0.35(4) 1 calc R U P A 2
C50 C 0.2985(3) 0.6860(3) 0.7359(3) 0.0601(18) Uani 1 1 d . . . . .
H50 H 0.312124 0.723879 0.728529 0.072 Uiso 1 1 calc R U . . .
C51 C 0.3299(3) 0.6493(3) 0.7766(3) 0.0590(17) Uani 1 1 d . . . . .
H51 H 0.365081 0.661821 0.795781 0.071 Uiso 1 1 calc R U . . .
C52 C 0.3100(3) 0.5955(3) 0.7885(2) 0.0483(13) Uani 1 1 d . . . . .
H52 H 0.330473 0.571242 0.817259 0.058 Uiso 1 1 calc R U . . .
C53 C 0.2600(3) 0.5764(3) 0.7590(3) 0.0609(17) Uani 1 1 d . . . . .
H53 H 0.246428 0.538629 0.766764 0.073 Uiso 1 1 calc R U . . .
C54 C 0.2299(3) 0.6122(3) 0.7181(3) 0.0568(16) Uani 1 1 d . . . . .
H54 H 0.195975 0.598168 0.697284 0.068 Uiso 1 1 calc R U . . .
C55 C 0.2134(2) 0.7870(3) 0.6773(2) 0.0424(12) Uani 1 1 d . . . . .
C56 C 0.2590(2) 0.8221(2) 0.6709(2) 0.0424(12) Uani 1 1 d . . . . .
H56 H 0.288185 0.806807 0.652047 0.051 Uiso 1 1 calc R U . . .
C57 C 0.2622(3) 0.8790(3) 0.6918(3) 0.0551(15) Uani 1 1 d . . . . .
H57 H 0.293505 0.902591 0.687185 0.066 Uiso 1 1 calc R U . . .
C58 C 0.2197(3) 0.9017(3) 0.7196(3) 0.067(2) Uani 1 1 d . . . . .
H58 H 0.221602 0.940925 0.733405 0.080 Uiso 1 1 calc R U . . .
C59 C 0.1753(4) 0.8673(4) 0.7268(4) 0.082(3) Uani 1 1 d . . . . .
H59 H 0.146365 0.882676 0.746043 0.098 Uiso 1 1 calc R U . . .
O60S O 0.190(2) 0.429(2) 0.3913(16) 0.048(7) Uani 0.29(3) 1 d . U P B 1
C61S C 0.224(3) 0.374(2) 0.4102(16) 0.042(7) Uani 0.29(3) 1 d . U P B 1
H61C H 0.214806 0.358991 0.448254 0.051 Uiso 0.29(3) 1 calc R U P B 1
H61D H 0.263889 0.381803 0.413899 0.051 Uiso 0.29(3) 1 calc R U P B 1
C62S C 0.2062(16) 0.3281(17) 0.3607(17) 0.042(6) Uani 0.29(3) 1 d . U P B 1
H62C H 0.206035 0.287944 0.376891 0.050 Uiso 0.29(3) 1 calc R U P B 1
H62D H 0.231659 0.329351 0.330816 0.050 Uiso 0.29(3) 1 calc R U P B 1
C63S C 0.1452(17) 0.3480(14) 0.3336(14) 0.038(6) Uani 0.29(3) 1 d . U P B 1
H63A H 0.116391 0.327903 0.352635 0.046 Uiso 0.29(3) 1 calc R U P B 1
H63B H 0.137950 0.341489 0.290761 0.046 Uiso 0.29(3) 1 calc R U P B 1
C64S C 0.1489(12) 0.4162(11) 0.3495(16) 0.053(8) Uani 0.29(3) 1 d . U P B 1
H64C H 0.153970 0.438643 0.313937 0.064 Uiso 0.29(3) 1 calc R U P B 1
H64D H 0.113493 0.428738 0.362029 0.064 Uiso 0.29(3) 1 calc R U P B 1
O60T O 0.1851(9) 0.4254(9) 0.4084(8) 0.064(4) Uani 0.71(3) 1 d . U P B 2
C61T C 0.2260(12) 0.3828(12) 0.4081(12) 0.075(6) Uani 0.71(3) 1 d . U P B 2
H61A H 0.240570 0.370733 0.448613 0.090 Uiso 0.71(3) 1 calc R U P B 2
H61B H 0.257212 0.397942 0.389092 0.090 Uiso 0.71(3) 1 calc R U P B 2
C62T C 0.1981(12) 0.3315(10) 0.3736(13) 0.106(7) Uani 0.71(3) 1 d . U P B 2
H62A H 0.221136 0.317148 0.344399 0.127 Uiso 0.71(3) 1 calc R U P B 2
H62B H 0.191705 0.298830 0.400092 0.127 Uiso 0.71(3) 1 calc R U P B 2
C63T C 0.1448(11) 0.3555(11) 0.3443(12) 0.099(7) Uani 0.71(3) 1 d . U P B 2
H63C H 0.147946 0.367819 0.303727 0.119 Uiso 0.71(3) 1 calc R U P B 2
H63D H 0.114766 0.326148 0.343248 0.119 Uiso 0.71(3) 1 calc R U P B 2
C64T C 0.1341(5) 0.4058(5) 0.3802(8) 0.072(4) Uani 0.71(3) 1 d . U P B 2
H64A H 0.115234 0.437147 0.355289 0.086 Uiso 0.71(3) 1 calc R U P B 2
H64B H 0.109912 0.394161 0.409409 0.086 Uiso 0.71(3) 1 calc R U P B 2
C60 C 0.1719(3) 0.8091(4) 0.7059(3) 0.0659(19) Uani 1 1 d . . . . .
H60 H 0.141166 0.785196 0.711557 0.079 Uiso 1 1 calc R U . . .
C61 C 0.3805(2) 0.9232(3) 0.5401(2) 0.0441(13) Uani 1 1 d . . . . .
C62 C 0.4019(3) 0.8959(4) 0.5937(3) 0.0652(19) Uani 1 1 d . . . . .
H62 H 0.399267 0.854706 0.597833 0.078 Uiso 1 1 calc R U . . .
C63 C 0.4268(3) 0.9297(4) 0.6400(3) 0.073(2) Uani 1 1 d . . . . .
H63 H 0.440019 0.911637 0.676449 0.087 Uiso 1 1 calc R U . . .
C64 C 0.4325(3) 0.9891(5) 0.6338(4) 0.086(3) Uani 1 1 d . . . . .
H64 H 0.451040 1.011711 0.665150 0.103 Uiso 1 1 calc R U . . .
C65 C 0.4110(4) 1.0159(4) 0.5817(5) 0.091(3) Uani 1 1 d . . . . .
H65 H 0.414352 1.057031 0.577517 0.109 Uiso 1 1 calc R U . . .
C66 C 0.3842(3) 0.9821(3) 0.5345(3) 0.0665(19) Uani 1 1 d . . . . .
H66 H 0.368866 1.000729 0.499065 0.080 Uiso 1 1 calc R U . . .
C67 C 0.41359(19) 0.8477(2) 0.4510(2) 0.0328(10) Uani 1 1 d . . . . .
C68 C 0.4339(2) 0.7937(2) 0.4720(2) 0.0389(11) Uani 1 1 d . . . . .
H68 H 0.415849 0.772747 0.499490 0.047 Uiso 1 1 calc R U . . .
C69 C 0.4817(2) 0.7702(3) 0.4521(3) 0.0487(13) Uani 1 1 d . . . . .
H69 H 0.496096 0.733513 0.466296 0.058 Uiso 1 1 calc R U . . .
C70 C 0.5068(2) 0.8007(3) 0.4124(3) 0.0525(15) Uani 1 1 d . . . . .
H70 H 0.538500 0.784690 0.398587 0.063 Uiso 1 1 calc R U . . .
C71 C 0.4869(2) 0.8547(3) 0.3919(3) 0.0542(15) Uani 1 1 d . . . . .
H71 H 0.505099 0.875701 0.364600 0.065 Uiso 1 1 calc R U . . .
C72 C 0.4399(2) 0.8782(3) 0.4115(2) 0.0450(12) Uani 1 1 d . . . . .
H72 H 0.426162 0.915265 0.397635 0.054 Uiso 1 1 calc R U . . .
C73 C 0.42615(19) 0.5855(2) 0.4757(2) 0.0308(9) Uani 1 1 d . . . . .
C74 C 0.4553(2) 0.6141(2) 0.5239(2) 0.0405(11) Uani 1 1 d . . . . .
H74 H 0.435742 0.632269 0.551901 0.049 Uiso 1 1 calc R U . . .
C75 C 0.5129(2) 0.6159(2) 0.5311(3) 0.0448(13) Uani 1 1 d . . . . .
H75 H 0.532817 0.634969 0.564203 0.054 Uiso 1 1 calc R U . . .
C76 C 0.5411(2) 0.5900(2) 0.4902(3) 0.0447(12) Uani 1 1 d . . . . .
H76 H 0.580471 0.592224 0.495073 0.054 Uiso 1 1 calc R U . . .
C77 C 0.5134(2) 0.5609(3) 0.4423(3) 0.0470(13) Uani 1 1 d . . . . .
H77 H 0.533433 0.542310 0.414907 0.056 Uiso 1 1 calc R U . . .
C78 C 0.4553(2) 0.5593(2) 0.4348(2) 0.0361(10) Uani 1 1 d . . . . .
H78 H 0.435594 0.540238 0.401528 0.043 Uiso 1 1 calc R U . . .
C79 C 0.32995(18) 0.5398(2) 0.5240(2) 0.0302(9) Uani 1 1 d . . . . .
C80 C 0.3077(2) 0.4848(2) 0.5132(2) 0.0387(11) Uani 1 1 d . . . . .
H80 H 0.303883 0.468893 0.474796 0.046 Uiso 1 1 calc R U . . .
C81 C 0.2906(2) 0.4525(2) 0.5589(3) 0.0502(14) Uani 1 1 d . . . . .
H81 H 0.274640 0.414818 0.551202 0.060 Uiso 1 1 calc R U . . .
C82 C 0.2968(2) 0.4746(3) 0.6149(3) 0.0509(14) Uani 1 1 d . . . . .
H82 H 0.285807 0.452017 0.645876 0.061 Uiso 1 1 calc R U . . .
C83 C 0.3192(2) 0.5300(3) 0.6263(2) 0.0478(13) Uani 1 1 d . . . . .
H83 H 0.323039 0.545742 0.664801 0.057 Uiso 1 1 calc R U . . .
C84 C 0.3359(2) 0.5624(2) 0.5804(2) 0.0394(11) Uani 1 1 d . . . . .
H84 H 0.351406 0.600305 0.587958 0.047 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-11 -5 11 0.0858
14 1 5 0.0725
6 -13 -6 0.0484
-14 -7 1 0.0819
-12 -6 -6 0.0646
-13 -2 -7 0.0725
-11 2 12 0.0596
-10 4 -10 0.0808
9 -10 -9 0.0593
-9 9 9 0.0287
2 -9 -12 0.0682
-6 -13 4 0.0780
-5 14 -2 0.0577
-15 5 3 0.0637
5 3 13 0.0769
15 -4 1 0.0711
16 -2 -3 0.0736
8 7 -12 0.0774
-1 -14 -3 0.0536
10 11 -5 0.0773
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 O6 79.84(10) . . ?
O2 K1 O20S 130.53(13) . . ?
O6 K1 O20S 141.53(12) . . ?
O2 K1 O10S 88.17(11) . . ?
O6 K1 O10S 72.69(10) . . ?
O20S K1 O10S 84.03(13) . . ?
O2 K1 S6 116.50(8) . . ?
O6 K1 S6 73.44(7) . . ?
O20S K1 S6 103.85(12) . . ?
O10S K1 S6 133.05(9) . . ?
O2 K1 C21S 151.69(15) . . ?
O6 K1 C21S 127.95(15) . . ?
O20S K1 C21S 23.44(18) . . ?
O10S K1 C21S 95.0(2) . . ?
S6 K1 C21S 81.21(17) . . ?
O2 K1 S2 72.32(8) . . ?
O6 K1 S2 111.34(8) . . ?
O20S K1 S2 101.59(10) . . ?
O10S K1 S2 158.49(9) . . ?
S6 K1 S2 66.23(4) . . ?
C21S K1 S2 98.05(17) . . ?
O2 K1 C11S 107.00(14) . . ?
O6 K1 C11S 64.23(14) . . ?
O20S K1 C11S 82.29(16) . . ?
O10S K1 C11S 23.27(14) . . ?
S6 K1 C11S 110.74(12) . . ?
C21S K1 C11S 84.6(2) . . ?
S2 K1 C11S 175.48(13) . . ?
O2 K1 C24S 113.87(18) . . ?
O6 K1 C24S 162.98(18) . . ?
O20S K1 C24S 21.46(19) . . ?
O10S K1 C24S 96.85(17) . . ?
S6 K1 C24S 106.76(15) . . ?
C21S K1 C24S 37.8(2) . . ?
S2 K1 C24S 83.39(16) . . ?
C11S K1 C24S 100.9(2) . . ?
O2 K1 K2 48.86(7) . . ?
O6 K1 K2 48.27(7) . . ?
O20S K1 K2 129.34(12) . . ?
O10S K1 K2 48.01(8) . . ?
S6 K1 K2 119.94(4) . . ?
C21S K1 K2 142.95(18) . . ?
S2 K1 K2 117.91(4) . . ?
C11S K1 K2 60.18(13) . . ?
C24S K1 K2 133.11(14) . . ?
O2 K1 K5 53.96(7) . . ?
O6 K1 K5 56.03(7) . . ?
O20S K1 K5 157.34(11) . . ?
O10S K1 K5 118.52(8) . . ?
S6 K1 K5 63.31(3) . . ?
C21S K1 K5 142.07(18) . . ?
S2 K1 K5 56.72(3) . . ?
C11S K1 K5 119.14(13) . . ?
C24S K1 K5 139.90(16) . . ?
K2 K1 K5 71.95(3) . . ?
P1 S1 K6 95.59(6) . . ?
P1 S1 K4 93.57(5) . . ?
K6 S1 K4 65.06(3) . . ?
C1 P1 C13 103.5(2) . . ?
C1 P1 C19 109.7(2) . . ?
C13 P1 C19 103.4(2) . . ?
C1 P1 S1 117.07(16) . . ?
C13 P1 S1 111.77(17) . . ?
C19 P1 S1 110.34(15) . . ?
C2 O1 K6 149.1(3) . . ?
C2 O1 K5 117.3(3) . . ?
K6 O1 K5 90.57(10) . . ?
C2 O1 K4 80.9(2) . . ?
K6 O1 K4 81.03(9) . . ?
K5 O1 K4 100.81(10) . . ?
C4 N1 C6 119.3(3) . . ?
C4 N1 C2 119.1(3) . . ?
C6 N1 C2 119.6(4) . . ?
C4 N1 K5 59.9(2) . . ?
C6 N1 K5 139.8(3) . . ?
C2 N1 K5 83.8(2) . . ?
C4 N1 K2 83.0(2) . . ?
C6 N1 K2 62.5(2) . . ?
C2 N1 K2 138.6(2) . . ?
K5 N1 K2 78.30(8) . . ?
C4 N1 K4 138.9(3) . . ?
C6 N1 K4 84.6(2) . . ?
C2 N1 K4 60.3(2) . . ?
K5 N1 K4 80.08(8) . . ?
K2 N1 K4 79.83(8) . . ?
C2 C1 P1 121.0(3) . . ?
C2 C1 K4 57.6(2) . . ?
P1 C1 K4 94.20(17) . . ?
C2 C1 H1 119.5 . . ?
P1 C1 H1 119.5 . . ?
K4 C1 H1 118.0 . . ?
O10S K2 O6 71.70(10) . . ?
O10S K2 O2 85.19(10) . . ?
O6 K2 O2 75.42(9) . . ?
O10S K2 C12 117.03(12) . . ?
O6 K2 C12 60.70(11) . . ?
O2 K2 C12 116.93(11) . . ?
O10S K2 O5 139.34(10) . . ?
O6 K2 O5 83.12(9) . . ?
O2 K2 O5 119.23(10) . . ?
C12 K2 O5 24.46(11) . . ?
O10S K2 C6 133.46(12) . . ?
O6 K2 C6 121.03(11) . . ?
O2 K2 C6 60.00(11) . . ?
C12 K2 C6 106.52(12) . . ?
O5 K2 C6 86.82(10) . . ?
O10S K2 O3 154.62(10) . . ?
O6 K2 O3 125.30(9) . . ?
O2 K2 O3 82.10(9) . . ?
C12 K2 O3 88.34(10) . . ?
O5 K2 O3 65.73(8) . . ?
C6 K2 O3 24.09(10) . . ?
O10S K2 S3 92.61(8) . . ?
O6 K2 S3 163.88(8) . . ?
O2 K2 S3 107.72(7) . . ?
C12 K2 S3 127.15(9) . . ?
O5 K2 S3 107.83(7) . . ?
C6 K2 S3 72.38(9) . . ?
O3 K2 S3 70.70(6) . . ?
O10S K2 C11 96.35(12) . . ?
O6 K2 C11 59.87(10) . . ?
O2 K2 C11 131.77(10) . . ?
C12 K2 C11 24.43(12) . . ?
O5 K2 C11 42.99(10) . . ?
C6 K2 C11 129.54(12) . . ?
O3 K2 C11 108.50(10) . . ?
S3 K2 C11 120.30(8) . . ?
O10S K2 N2 111.81(10) . . ?
O6 K2 N2 42.58(9) . . ?
O2 K2 N2 92.56(9) . . ?
C12 K2 N2 25.10(10) . . ?
O5 K2 N2 41.84(9) . . ?
C6 K2 N2 100.43(11) . . ?
O3 K2 N2 90.70(9) . . ?
S3 K2 N2 149.67(7) . . ?
C11 K2 N2 42.22(10) . . ?
O10S K2 N1 126.61(10) . . ?
O6 K2 N1 96.56(9) . . ?
O2 K2 N1 42.14(9) . . ?
C12 K2 N1 98.67(11) . . ?
O5 K2 N1 86.74(9) . . ?
C6 K2 N1 24.74(10) . . ?
O3 K2 N1 41.26(8) . . ?
S3 K2 N1 95.87(7) . . ?
C11 K2 N1 122.93(10) . . ?
N2 K2 N1 84.06(9) . . ?
O10S K2 C5 113.14(11) . . ?
O6 K2 C5 132.40(10) . . ?
O2 K2 C5 58.69(10) . . ?
C12 K2 C5 129.05(12) . . ?
O5 K2 C5 107.44(10) . . ?
C6 K2 C5 23.12(11) . . ?
O3 K2 C5 41.74(10) . . ?
S3 K2 C5 56.68(8) . . ?
C11 K2 C5 150.19(12) . . ?
N2 K2 C5 122.86(10) . . ?
N1 K2 C5 40.57(10) . . ?
P2 S2 K5 89.80(6) . . ?
P2 S2 K1 97.34(6) . . ?
K5 S2 K1 65.70(3) . . ?
C3 P2 C31 109.6(2) . . ?
C3 P2 C25 102.5(2) . . ?
C31 P2 C25 104.5(2) . . ?
C3 P2 S2 118.23(17) . . ?
C31 P2 S2 108.73(16) . . ?
C25 P2 S2 112.3(2) . . ?
C4 O2 K1 148.7(3) . . ?
C4 O2 K2 117.6(3) . . ?
K1 O2 K2 86.22(9) . . ?
C4 O2 K5 76.0(2) . . ?
K1 O2 K5 81.64(9) . . ?
K2 O2 K5 96.64(10) . . ?
C10 N2 C12 119.2(3) . . ?
C10 N2 C8 120.3(4) . . ?
C12 N2 C8 117.7(4) . . ?
C10 N2 K5 64.2(2) . . ?
C12 N2 K5 139.0(3) . . ?
C8 N2 K5 84.5(2) . . ?
C10 N2 K2 83.6(2) . . ?
C12 N2 K2 60.5(2) . . ?
C8 N2 K2 142.2(3) . . ?
K5 N2 K2 80.65(8) . . ?
C10 N2 K4 143.9(3) . . ?
C12 N2 K4 79.6(2) . . ?
C8 N2 K4 63.3(2) . . ?
K5 N2 K4 81.39(8) . . ?
K2 N2 K4 80.16(8) . . ?
O1 C2 C1 126.1(4) . . ?
O1 C2 N1 116.2(4) . . ?
C1 C2 N1 117.7(4) . . ?
O1 C2 K4 74.5(2) . . ?
C1 C2 K4 99.7(3) . . ?
N1 C2 K4 95.1(2) . . ?
O3 K3 O60S 134.4(10) . . ?
O3 K3 O5 76.72(10) . . ?
O60S K3 O5 147.5(9) . . ?
O3 K3 O60T 136.0(4) . . ?
O5 K3 O60T 141.6(4) . . ?
O3 K3 O40S 77.83(10) . . ?
O60S K3 O40S 94.4(10) . . ?
O5 K3 O40S 82.14(11) . . ?
O60T K3 O40S 86.3(4) . . ?
O3 K3 S5 116.64(8) . . ?
O60S K3 S5 93.2(10) . . ?
O5 K3 S5 75.40(7) . . ?
O60T K3 S5 98.0(5) . . ?
O40S K3 S5 148.83(9) . . ?
O3 K3 C64S 112.8(4) . . ?
O60S K3 C64S 21.7(10) . . ?
O5 K3 C64S 168.0(6) . . ?
O40S K3 C64S 92.6(7) . . ?
S5 K3 C64S 105.0(6) . . ?
O3 K3 C64T 114.7(2) . . ?
O5 K3 C64T 155.4(3) . . ?
O60T K3 C64T 21.3(5) . . ?
O40S K3 C64T 79.4(3) . . ?
S5 K3 C64T 114.2(3) . . ?
O3 K3 S3 70.88(7) . . ?
O60S K3 S3 94.8(8) . . ?
O5 K3 S3 107.09(8) . . ?
O60T K3 S3 103.8(4) . . ?
O40S K3 S3 143.86(8) . . ?
S5 K3 S3 65.11(3) . . ?
C64S K3 S3 83.5(7) . . ?
C64T K3 S3 97.4(3) . . ?
O3 K3 C44S 67.95(13) . . ?
O60S K3 C44S 87.7(10) . . ?
O5 K3 C44S 99.41(13) . . ?
O60T K3 C44S 81.7(5) . . ?
O40S K3 C44S 22.68(13) . . ?
S5 K3 C44S 171.38(11) . . ?
C64S K3 C44S 78.6(6) . . ?
C64T K3 C44S 67.9(3) . . ?
S3 K3 C44S 123.39(11) . . ?
O3 K3 K2 55.91(7) . . ?
O60S K3 K2 144.5(9) . . ?
O5 K3 K2 54.38(7) . . ?
O60T K3 K2 153.1(4) . . ?
O40S K3 K2 120.38(8) . . ?
S5 K3 K2 61.49(3) . . ?
C64S K3 K2 136.6(7) . . ?
C64T K3 K2 150.2(3) . . ?
S3 K3 K2 53.19(3) . . ?
C44S K3 K2 121.25(12) . . ?
O3 K3 K4 49.07(7) . . ?
O60S K3 K4 141.9(10) . . ?
O5 K3 K4 45.34(7) . . ?
O60T K3 K4 133.7(4) . . ?
O40S K3 K4 47.55(8) . . ?
S5 K3 K4 119.57(4) . . ?
C64S K3 K4 135.4(6) . . ?
C64T K3 K4 124.7(3) . . ?
S3 K3 K4 115.61(4) . . ?
C44S K3 K4 57.02(11) . . ?
K2 K3 K4 73.12(3) . . ?
P3 S3 K2 95.36(5) . . ?
P3 S3 K3 94.66(6) . . ?
K2 S3 K3 65.31(3) . . ?
C5 P3 C43 111.1(2) . . ?
C5 P3 C37 103.1(2) . . ?
C43 P3 C37 104.5(2) . . ?
C5 P3 S3 117.02(16) . . ?
C43 P3 S3 109.18(17) . . ?
C37 P3 S3 111.22(17) . . ?
C6 O3 K3 148.0(3) . . ?
C6 O3 K4 116.5(3) . . ?
K3 O3 K4 87.01(9) . . ?
C6 O3 K2 77.0(2) . . ?
K3 O3 K2 79.21(9) . . ?
K4 O3 K2 96.35(9) . . ?
C4 C3 P2 123.2(4) . . ?
C4 C3 K5 62.2(2) . . ?
P2 C3 K5 95.02(19) . . ?
C4 C3 H3 118.3 . . ?
P2 C3 H3 118.3 . . ?
K5 C3 H3 118.3 . . ?
O5 K4 O40S 81.67(11) . . ?
O5 K4 O3 73.31(10) . . ?
O40S K4 O3 73.24(10) . . ?
O5 K4 O1 118.58(10) . . ?
O40S K4 O1 142.20(10) . . ?
O3 K4 O1 82.28(9) . . ?
O5 K4 C2 116.00(11) . . ?
O40S K4 C2 119.11(12) . . ?
O3 K4 C2 60.08(10) . . ?
O1 K4 C2 24.67(10) . . ?
O5 K4 C8 59.93(11) . . ?
O40S K4 C8 131.52(12) . . ?
O3 K4 C8 116.81(11) . . ?
O1 K4 C8 85.14(11) . . ?
C2 K4 C8 104.61(12) . . ?
O5 K4 O4 80.92(9) . . ?
O40S K4 O4 153.42(10) . . ?
O3 K4 O4 120.03(9) . . ?
O1 K4 O4 64.35(8) . . ?
C2 K4 O4 86.68(10) . . ?
C8 K4 O4 23.22(10) . . ?
O5 K4 S4 108.56(8) . . ?
O40S K4 S4 99.07(9) . . ?
O3 K4 S4 171.91(8) . . ?
O1 K4 S4 103.13(7) . . ?
C2 K4 S4 123.81(9) . . ?
C8 K4 S4 70.05(9) . . ?
O4 K4 S4 68.00(6) . . ?
O5 K4 S1 173.38(8) . . ?
O40S K4 S1 93.09(9) . . ?
O3 K4 S1 109.15(7) . . ?
O1 K4 S1 68.02(7) . . ?
C2 K4 S1 70.08(9) . . ?
C8 K4 S1 122.29(9) . . ?
O4 K4 S1 102.54(7) . . ?
S4 K4 S1 68.13(4) . . ?
O5 K4 N1 92.02(10) . . ?
O40S K4 N1 112.88(10) . . ?
O3 K4 N1 41.84(8) . . ?
O1 K4 N1 41.32(8) . . ?
C2 K4 N1 24.57(10) . . ?
C8 K4 N1 97.89(11) . . ?
O4 K4 N1 87.68(9) . . ?
S4 K4 N1 144.29(7) . . ?
S1 K4 N1 93.75(7) . . ?
O5 K4 N2 41.70(9) . . ?
O40S K4 N2 122.78(10) . . ?
O3 K4 N2 92.78(9) . . ?
O1 K4 N2 86.07(9) . . ?
C2 K4 N2 97.56(11) . . ?
C8 K4 N2 24.53(10) . . ?
O4 K4 N2 40.27(8) . . ?
S4 K4 N2 93.60(7) . . ?
S1 K4 N2 142.54(7) . . ?
N1 K4 N2 82.56(9) . . ?
O5 K4 C44S 100.96(13) . . ?
O40S K4 C44S 23.64(13) . . ?
O3 K4 C44S 66.52(13) . . ?
O1 K4 C44S 119.32(13) . . ?
C2 K4 C44S 98.06(14) . . ?
C8 K4 C44S 155.16(14) . . ?
O4 K4 C44S 173.39(13) . . ?
S4 K4 C44S 105.43(11) . . ?
S1 K4 C44S 74.97(12) . . ?
N1 K4 C44S 98.55(13) . . ?
N2 K4 C44S 142.48(13) . . ?
P4 S4 K6 93.51(6) . . ?
P4 S4 K4 93.89(6) . . ?
K6 S4 K4 65.29(3) . . ?
C7 P4 C55 108.2(3) . . ?
C7 P4 C49 103.1(2) . . ?
C55 P4 C49 105.6(2) . . ?
C7 P4 S4 117.36(17) . . ?
C55 P4 S4 110.05(19) . . ?
C49 P4 S4 111.76(17) . . ?
C8 O4 K6 143.0(3) . . ?
C8 O4 K5 115.3(3) . . ?
K6 O4 K5 91.35(10) . . ?
C8 O4 K4 75.5(2) . . ?
K6 O4 K4 76.40(9) . . ?
K5 O4 K4 96.54(9) . . ?
O2 C4 C3 126.0(4) . . ?
O2 C4 N1 117.3(4) . . ?
C3 C4 N1 116.7(4) . . ?
O2 C4 K5 79.4(2) . . ?
C3 C4 K5 93.6(3) . . ?
N1 C4 K5 95.4(2) . . ?
O30S K5 O4 70.63(10) . . ?
O30S K5 O1 80.41(11) . . ?
O4 K5 O1 72.02(10) . . ?
O30S K5 C10 118.32(11) . . ?
O4 K5 C10 62.23(11) . . ?
O1 K5 C10 116.97(11) . . ?
O30S K5 C4 129.38(12) . . ?
O4 K5 C4 120.01(11) . . ?
O1 K5 C4 61.00(11) . . ?
C10 K5 C4 108.34(12) . . ?
O30S K5 O2 152.40(10) . . ?
O4 K5 O2 124.23(9) . . ?
O1 K5 O2 82.96(9) . . ?
C10 K5 O2 88.88(10) . . ?
C4 K5 O2 24.65(11) . . ?
O30S K5 O6 140.54(10) . . ?
O4 K5 O6 84.24(9) . . ?
O1 K5 O6 120.79(9) . . ?
C10 K5 O6 24.05(10) . . ?
C4 K5 O6 89.35(10) . . ?
O2 K5 O6 67.05(8) . . ?
O30S K5 N2 112.14(10) . . ?
O4 K5 N2 43.62(9) . . ?
O1 K5 N2 91.70(10) . . ?
C10 K5 N2 25.69(11) . . ?
C4 K5 N2 101.14(11) . . ?
O2 K5 N2 90.15(9) . . ?
O6 K5 N2 41.99(8) . . ?
O30S K5 C3 109.13(12) . . ?
O4 K5 C3 131.94(11) . . ?
O1 K5 C3 61.07(11) . . ?
C10 K5 C3 131.63(12) . . ?
C4 K5 C3 24.26(12) . . ?
O2 K5 C3 43.28(10) . . ?
O6 K5 C3 110.30(10) . . ?
N2 K5 C3 124.89(11) . . ?
O30S K5 C9 97.95(11) . . ?
O4 K5 C9 61.57(11) . . ?
O1 K5 C9 130.82(11) . . ?
C10 K5 C9 24.63(12) . . ?
C4 K5 C9 131.68(12) . . ?
O2 K5 C9 109.58(10) . . ?
O6 K5 C9 42.65(10) . . ?
N2 K5 C9 43.07(11) . . ?
C3 K5 C9 152.49(12) . . ?
O30S K5 S2 98.28(8) . . ?
O4 K5 S2 167.23(8) . . ?
O1 K5 S2 113.27(7) . . ?
C10 K5 S2 121.04(9) . . ?
C4 K5 S2 71.74(9) . . ?
O2 K5 S2 68.51(7) . . ?
O6 K5 S2 101.70(7) . . ?
N2 K5 S2 143.67(7) . . ?
C3 K5 S2 56.80(8) . . ?
C9 K5 S2 115.56(9) . . ?
O30S K5 N1 121.16(11) . . ?
O4 K5 N1 95.64(10) . . ?
O1 K5 N1 42.00(9) . . ?
C10 K5 N1 101.49(11) . . ?
C4 K5 N1 24.64(10) . . ?
O2 K5 N1 41.60(9) . . ?
O6 K5 N1 90.38(9) . . ?
N2 K5 N1 85.56(9) . . ?
C3 K5 N1 41.40(10) . . ?
C9 K5 N1 125.84(11) . . ?
S2 K5 N1 95.62(7) . . ?
P5 S5 K3 95.96(6) . . ?
P5 S5 K2 87.93(5) . . ?
K3 S5 K2 65.66(3) . . ?
C11 P5 C73 103.2(2) . . ?
C11 P5 C79 106.9(2) . . ?
C73 P5 C79 106.0(2) . . ?
C11 P5 S5 118.56(16) . . ?
C73 P5 S5 110.46(16) . . ?
C79 P5 S5 110.77(16) . . ?
C12 O5 K4 121.4(3) . . ?
C12 O5 K3 143.1(3) . . ?
K4 O5 K3 88.75(10) . . ?
C12 O5 K2 74.9(2) . . ?
K4 O5 K2 101.40(10) . . ?
K3 O5 K2 78.82(9) . . ?
C6 C5 P3 122.9(4) . . ?
C6 C5 K2 60.2(2) . . ?
P3 C5 K2 90.94(17) . . ?
C6 C5 H5 118.5 . . ?
P3 C5 H5 118.5 . . ?
K2 C5 H5 120.2 . . ?
O1 K6 O50S 133.7(4) . . ?
O1 K6 O4 75.56(10) . . ?
O50S K6 O4 135.8(6) . . ?
O1 K6 O50T 131.5(10) . . ?
O4 K6 O50T 135.9(13) . . ?
O1 K6 O30S 81.84(11) . . ?
O50S K6 O30S 81.0(5) . . ?
O4 K6 O30S 70.57(10) . . ?
O50T K6 O30S 79.3(13) . . ?
O1 K6 C54T 107.6(7) . . ?
O4 K6 C54T 147.2(9) . . ?
O50T K6 C54T 24.5(12) . . ?
O30S K6 C54T 77.5(10) . . ?
O1 K6 S1 71.44(8) . . ?
O50S K6 S1 106.3(6) . . ?
O4 K6 S1 115.53(8) . . ?
O50T K6 S1 106.9(13) . . ?
O30S K6 S1 149.10(8) . . ?
C54T K6 S1 95.7(8) . . ?
O1 K6 S4 110.10(8) . . ?
O50S K6 S4 111.5(4) . . ?
O4 K6 S4 73.63(8) . . ?
O50T K6 S4 113.9(11) . . ?
O30S K6 S4 137.80(9) . . ?
C54T K6 S4 130.8(10) . . ?
S1 K6 S4 68.44(4) . . ?
O1 K6 C34S 101.08(14) . . ?
O50S K6 C34S 77.5(6) . . ?
O4 K6 C34S 62.75(13) . . ?
O50T K6 C34S 76.6(13) . . ?
O30S K6 C34S 23.81(13) . . ?
C54T K6 C34S 85.0(8) . . ?
S1 K6 C34S 172.35(12) . . ?
S4 K6 C34S 116.71(12) . . ?
O1 K6 C54S 114.2(4) . . ?
O50S K6 C54S 23.5(6) . . ?
O4 K6 C54S 156.2(4) . . ?
O30S K6 C54S 88.8(5) . . ?
S1 K6 C54S 88.3(4) . . ?
S4 K6 C54S 119.0(5) . . ?
C34S K6 C54S 93.6(4) . . ?
O1 K6 K4 52.96(7) . . ?
O50S K6 K4 162.3(5) . . ?
O4 K6 K4 58.00(7) . . ?
O50T K6 K4 163.7(13) . . ?
O30S K6 K4 116.64(8) . . ?
C54T K6 K4 149.6(6) . . ?
S1 K6 K4 57.79(3) . . ?
S4 K6 K4 57.39(3) . . ?
C34S K6 K4 119.25(12) . . ?
C54S K6 K4 145.5(3) . . ?
O1 K6 K5 46.31(7) . . ?
O50S K6 K5 125.1(5) . . ?
O4 K6 K5 45.05(7) . . ?
O50T K6 K5 123.1(12) . . ?
O30S K6 K5 44.98(8) . . ?
C54T K6 K5 113.3(10) . . ?
S1 K6 K5 116.05(4) . . ?
S4 K6 K5 115.44(4) . . ?
C34S K6 K5 57.06(12) . . ?
C54S K6 K5 125.4(5) . . ?
K4 K6 K5 72.10(3) . . ?
P6 S6 K1 100.26(5) . . ?
P6 S6 K5 87.10(5) . . ?
K1 S6 K5 64.86(3) . . ?
C9 P6 C61 104.9(3) . . ?
C9 P6 C67 108.8(2) . . ?
C61 P6 C67 103.2(2) . . ?
C9 P6 S6 118.10(17) . . ?
C61 P6 S6 111.0(2) . . ?
C67 P6 S6 109.70(17) . . ?
C10 O6 K1 143.6(3) . . ?
C10 O6 K2 117.1(3) . . ?
K1 O6 K2 85.45(9) . . ?
C10 O6 K5 71.7(2) . . ?
K1 O6 K5 78.70(8) . . ?
K2 O6 K5 94.73(9) . . ?
O3 C6 C5 126.2(4) . . ?
O3 C6 N1 117.0(4) . . ?
C5 C6 N1 116.8(4) . . ?
O3 C6 K2 78.9(2) . . ?
C5 C6 K2 96.6(3) . . ?
N1 C6 K2 92.8(2) . . ?
C8 C7 P4 120.2(4) . . ?
C8 C7 K4 61.1(2) . . ?
P4 C7 K4 93.51(18) . . ?
C8 C7 H7 119.9 . . ?
P4 C7 H7 119.9 . . ?
K4 C7 H7 115.1 . . ?
O4 C8 C7 125.8(4) . . ?
O4 C8 N2 116.5(4) . . ?
C7 C8 N2 117.6(4) . . ?
O4 C8 K4 81.3(3) . . ?
C7 C8 K4 96.0(3) . . ?
N2 C8 K4 92.2(2) . . ?
O4 C8 K5 45.5(2) . . ?
C7 C8 K5 171.2(3) . . ?
N2 C8 K5 71.1(2) . . ?
K4 C8 K5 84.22(10) . . ?
C10 C9 P6 118.7(4) . . ?
C10 C9 K5 62.1(2) . . ?
P6 C9 K5 100.73(19) . . ?
C10 C9 H9 119.5 . . ?
P6 C9 H9 119.5 . . ?
K5 C9 H9 119.5 . . ?
C14S O10S C11S 106.1(5) . . ?
C14S O10S K2 114.6(3) . . ?
C11S O10S K2 114.4(4) . . ?
C14S O10S K1 130.5(4) . . ?
C11S O10S K1 106.7(3) . . ?
K2 O10S K1 83.51(10) . . ?
O6 C10 C9 124.0(4) . . ?
O6 C10 N2 116.7(4) . . ?
C9 C10 N2 119.3(4) . . ?
O6 C10 K5 84.3(2) . . ?
C9 C10 K5 93.3(3) . . ?
N2 C10 K5 90.1(2) . . ?
O6 C10 K2 44.1(2) . . ?
C9 C10 K2 167.7(3) . . ?
N2 C10 K2 72.6(2) . . ?
K5 C10 K2 83.03(10) . . ?
C12 C11 P5 118.9(3) . . ?
C12 C11 K2 61.5(2) . . ?
P5 C11 K2 97.52(18) . . ?
C12 C11 H11 120.6 . . ?
P5 C11 H11 120.6 . . ?
K2 C11 H11 109.9 . . ?
O10S C11S C12S 104.2(6) . . ?
O10S C11S K1 50.0(3) . . ?
C12S C11S K1 154.1(5) . . ?
O10S C11S H11A 110.9 . . ?
C12S C11S H11A 110.9 . . ?
K1 C11S H11A 84.8 . . ?
O10S C11S H11B 110.9 . . ?
C12S C11S H11B 110.9 . . ?
K1 C11S H11B 81.2 . . ?
H11A C11S H11B 108.9 . . ?
O5 C12 C11 124.8(4) . . ?
O5 C12 N2 117.1(4) . . ?
C11 C12 N2 118.1(4) . . ?
O5 C12 K2 80.6(2) . . ?
C11 C12 K2 94.1(3) . . ?
N2 C12 K2 94.4(2) . . ?
O5 C12 K4 40.7(2) . . ?
C11 C12 K4 165.3(3) . . ?
N2 C12 K4 76.6(2) . . ?
K2 C12 K4 85.68(10) . . ?
C13S C12S C11S 105.4(6) . . ?
C13S C12S H12A 110.7 . . ?
C11S C12S H12A 110.7 . . ?
C13S C12S H12B 110.7 . . ?
C11S C12S H12B 110.7 . . ?
H12A C12S H12B 108.8 . . ?
C14 C13 C18 118.8(5) . . ?
C14 C13 P1 120.2(4) . . ?
C18 C13 P1 121.1(4) . . ?
C12S C13S C14S 103.7(6) . . ?
C12S C13S H13A 111.0 . . ?
C14S C13S H13A 111.0 . . ?
C12S C13S H13B 111.0 . . ?
C14S C13S H13B 111.0 . . ?
H13A C13S H13B 109.0 . . ?
C13 C14 C15 119.9(6) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
O10S C14S C13S 105.3(5) . . ?
O10S C14S H14A 110.7 . . ?
C13S C14S H14A 110.7 . . ?
O10S C14S H14B 110.7 . . ?
C13S C14S H14B 110.7 . . ?
H14A C14S H14B 108.8 . . ?
C16 C15 C14 120.3(6) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 120.5(6) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.4(6) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 120.0(6) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C24 C19 C20 119.9(5) . . ?
C24 C19 P1 121.6(4) . . ?
C20 C19 P1 118.4(4) . . ?
C21S O20S C24S 105.2(6) . . ?
C21S O20S K1 107.0(4) . . ?
C24S O20S K1 114.2(5) . . ?
O20S C21S C22S 106.5(6) . . ?
O20S C21S K1 49.6(3) . . ?
C22S C21S K1 98.0(5) . . ?
O20S C21S H21A 110.4 . . ?
C22S C21S H21A 110.4 . . ?
K1 C21S H21A 149.9 . . ?
O20S C21S H21B 110.4 . . ?
C22S C21S H21B 110.4 . . ?
K1 C21S H21B 68.3 . . ?
H21A C21S H21B 108.6 . . ?
C21S C22S C23S 102.3(7) . . ?
C21S C22S H22A 111.3 . . ?
C23S C22S H22A 111.3 . . ?
C21S C22S H22B 111.3 . . ?
C23S C22S H22B 111.3 . . ?
H22A C22S H22B 109.2 . . ?
C24S C23S C22S 104.2(8) . . ?
C24S C23S H23A 110.9 . . ?
C22S C23S H23A 110.9 . . ?
C24S C23S H23B 110.9 . . ?
C22S C23S H23B 110.9 . . ?
H23A C23S H23B 108.9 . . ?
O20S C24S C23S 109.4(7) . . ?
O20S C24S K1 44.3(4) . . ?
C23S C24S K1 106.4(7) . . ?
O20S C24S H24A 109.8 . . ?
C23S C24S H24A 109.8 . . ?
K1 C24S H24A 69.8 . . ?
O20S C24S H24B 109.8 . . ?
C23S C24S H24B 109.8 . . ?
K1 C24S H24B 141.7 . . ?
H24A C24S H24B 108.2 . . ?
C19 C20 C21 119.8(5) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 119.6(5) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C23 C22 C21 119.4(5) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.8(5) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 120.4(5) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C30 119.2(5) . . ?
C26 C25 P2 121.1(5) . . ?
C30 C25 P2 119.6(4) . . ?
C25 C26 C27 120.4(6) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 120.3(6) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 119.5(5) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 121.0(7) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C31S O30S C34S 105.1(5) . . ?
C31S O30S K5 106.8(4) . . ?
C34S O30S K5 110.9(3) . . ?
C31S O30S K6 138.8(4) . . ?
C34S O30S K6 104.3(4) . . ?
K5 O30S K6 88.54(10) . . ?
O30S C31S C32S 103.5(6) . . ?
O30S C31S K5 49.8(3) . . ?
C32S C31S K5 90.7(4) . . ?
O30S C31S H31A 111.1 . . ?
C32S C31S H31A 111.1 . . ?
K5 C31S H31A 155.2 . . ?
O30S C31S H31B 111.1 . . ?
C32S C31S H31B 111.1 . . ?
K5 C31S H31B 71.8 . . ?
H31A C31S H31B 109.0 . . ?
C33S C32S C31S 104.7(6) . . ?
C33S C32S H32A 110.8 . . ?
C31S C32S H32A 110.8 . . ?
C33S C32S H32B 110.8 . . ?
C31S C32S H32B 110.8 . . ?
H32A C32S H32B 108.9 . . ?
C34S C33S C32S 104.1(6) . . ?
C34S C33S H33A 110.9 . . ?
C32S C33S H33A 110.9 . . ?
C34S C33S H33B 110.9 . . ?
C32S C33S H33B 110.9 . . ?
H33A C33S H33B 109.0 . . ?
O30S C34S C33S 106.3(6) . . ?
O30S C34S K6 51.9(3) . . ?
C33S C34S K6 156.1(5) . . ?
O30S C34S K5 46.6(3) . . ?
C33S C34S K5 90.6(4) . . ?
K6 C34S K5 67.38(12) . . ?
O30S C34S H34A 110.5 . . ?
C33S C34S H34A 110.5 . . ?
K6 C34S H34A 74.4 . . ?
K5 C34S H34A 76.1 . . ?
O30S C34S H34B 110.5 . . ?
C33S C34S H34B 110.5 . . ?
K6 C34S H34B 88.9 . . ?
K5 C34S H34B 154.0 . . ?
H34A C34S H34B 108.7 . . ?
C29 C30 C25 119.6(6) . . ?
C29 C30 H30 120.2 . . ?
C25 C30 H30 120.2 . . ?
C32 C31 C36 118.8(5) . . ?
C32 C31 P2 120.4(4) . . ?
C36 C31 P2 120.7(4) . . ?
C33 C32 C31 121.9(6) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C34 C33 C32 119.4(6) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C33 C34 C35 120.3(5) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 119.4(6) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C31 C36 C35 119.9(5) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C42 C37 C38 119.7(5) . . ?
C42 C37 P3 121.0(4) . . ?
C38 C37 P3 119.3(4) . . ?
C37 C38 C39 119.2(6) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C40 C39 C38 121.2(6) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C41S O40S C44S 108.3(5) . . ?
C41S O40S K3 132.1(4) . . ?
C44S O40S K3 111.0(3) . . ?
C41S O40S K4 108.1(4) . . ?
C44S O40S K4 106.3(3) . . ?
K3 O40S K4 86.05(11) . . ?
C39 C40 C41 119.8(5) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C42 C41 C40 119.5(6) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
O40S C41S C42S 105.7(5) . . ?
O40S C41S K4 48.8(3) . . ?
C42S C41S K4 102.0(4) . . ?
O40S C41S H41A 110.6 . . ?
C42S C41S H41A 110.6 . . ?
K4 C41S H41A 66.8 . . ?
O40S C41S H41B 110.6 . . ?
C42S C41S H41B 110.6 . . ?
K4 C41S H41B 145.9 . . ?
H41A C41S H41B 108.7 . . ?
C37 C42 C41 120.5(5) . . ?
C37 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C41S C42S C43S 101.9(6) . . ?
C41S C42S H42A 111.4 . . ?
C43S C42S H42A 111.4 . . ?
C41S C42S H42B 111.4 . . ?
C43S C42S H42B 111.4 . . ?
H42A C42S H42B 109.2 . . ?
C44 C43 C48 119.8(5) . . ?
C44 C43 P3 121.5(4) . . ?
C48 C43 P3 118.7(4) . . ?
C44S C43S C42S 102.6(6) . . ?
C44S C43S H43A 111.3 . . ?
C42S C43S H43A 111.3 . . ?
C44S C43S H43B 111.3 . . ?
C42S C43S H43B 111.3 . . ?
H43A C43S H43B 109.2 . . ?
C43 C44 C45 119.7(5) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
O40S C44S C43S 106.6(5) . . ?
O40S C44S K4 50.0(3) . . ?
C43S C44S K4 121.6(5) . . ?
O40S C44S K3 46.3(3) . . ?
C43S C44S K3 143.1(5) . . ?
K4 C44S K3 64.91(11) . . ?
O40S C44S H44A 110.4 . . ?
C43S C44S H44A 110.4 . . ?
K4 C44S H44A 127.5 . . ?
K3 C44S H44A 69.9 . . ?
O40S C44S H44B 110.4 . . ?
C43S C44S H44B 110.4 . . ?
K4 C44S H44B 60.4 . . ?
K3 C44S H44B 103.7 . . ?
H44A C44S H44B 108.6 . . ?
C46 C45 C44 120.1(6) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 120.6(6) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C48 C47 C46 119.3(6) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
C47 C48 C43 120.6(6) . . ?
C47 C48 H48 119.7 . . ?
C43 C48 H48 119.7 . . ?
C54 C49 C50 117.5(5) . . ?
C54 C49 P4 120.9(4) . . ?
C50 C49 P4 121.3(4) . . ?
C51S O50S C54S 107.6(17) . . ?
C51S O50S K6 140.8(15) . . ?
C54S O50S K6 111.4(14) . . ?
O50S C51S C52S 103.4(12) . . ?
O50S C51S H51C 111.1 . . ?
C52S C51S H51C 111.1 . . ?
O50S C51S H51D 111.1 . . ?
C52S C51S H51D 111.1 . . ?
H51C C51S H51D 109.1 . . ?
C51S C52S C53S 106.1(13) . . ?
C51S C52S H52A 110.5 . . ?
C53S C52S H52A 110.5 . . ?
C51S C52S H52B 110.5 . . ?
C53S C52S H52B 110.5 . . ?
H52A C52S H52B 108.7 . . ?
C52S C53S C54S 104.9(15) . . ?
C52S C53S H53A 110.8 . . ?
C54S C53S H53A 110.8 . . ?
C52S C53S H53B 110.8 . . ?
C54S C53S H53B 110.8 . . ?
H53A C53S H53B 108.8 . . ?
O50S C54S C53S 102.2(17) . . ?
O50S C54S K6 45.2(11) . . ?
C53S C54S K6 134.7(19) . . ?
O50S C54S H54A 111.3 . . ?
C53S C54S H54A 111.3 . . ?
K6 C54S H54A 110.3 . . ?
O50S C54S H54B 111.3 . . ?
C53S C54S H54B 111.3 . . ?
K6 C54S H54B 69.8 . . ?
H54A C54S H54B 109.2 . . ?
C54T O50T C51T 104(3) . . ?
C54T O50T K6 96(3) . . ?
C51T O50T K6 142(4) . . ?
C52T C51T O50T 113(3) . . ?
C52T C51T H51A 109.1 . . ?
O50T C51T H51A 109.1 . . ?
C52T C51T H51B 109.1 . . ?
O50T C51T H51B 109.1 . . ?
H51A C51T H51B 107.8 . . ?
C51T C52T C53T 98(3) . . ?
C51T C52T H52C 112.2 . . ?
C53T C52T H52C 112.2 . . ?
C51T C52T H52D 112.2 . . ?
C53T C52T H52D 112.2 . . ?
H52C C52T H52D 109.8 . . ?
C52T C53T C54T 96(3) . . ?
C52T C53T H53C 112.5 . . ?
C54T C53T H53C 112.5 . . ?
C52T C53T H53D 112.5 . . ?
C54T C53T H53D 112.5 . . ?
H53C C53T H53D 110.0 . . ?
O50T C54T C53T 96(4) . . ?
O50T C54T K6 59(2) . . ?
C53T C54T K6 153(3) . . ?
O50T C54T H54C 112.5 . . ?
C53T C54T H54C 112.5 . . ?
K6 C54T H54C 72.1 . . ?
O50T C54T H54D 112.5 . . ?
C53T C54T H54D 112.5 . . ?
K6 C54T H54D 89.0 . . ?
H54C C54T H54D 110.1 . . ?
C49 C50 C51 120.8(5) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C52 C51 C50 119.8(6) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C51 C52 C53 120.1(5) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 C54 119.8(6) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C53 C54 C49 121.9(6) . . ?
C53 C54 H54 119.1 . . ?
C49 C54 H54 119.1 . . ?
C60 C55 C56 119.3(6) . . ?
C60 C55 P4 120.2(5) . . ?
C56 C55 P4 120.5(4) . . ?
C57 C56 C55 120.7(6) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C56 C57 C58 120.0(7) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C59 C58 C57 119.7(6) . . ?
C59 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?
C58 C59 C60 120.5(7) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
C64S O60S C61S 111(4) . . ?
C64S O60S K3 110(2) . . ?
C61S O60S K3 139(3) . . ?
O60S C61S C62S 105(4) . . ?
O60S C61S H61C 110.7 . . ?
C62S C61S H61C 110.7 . . ?
O60S C61S H61D 110.7 . . ?
C62S C61S H61D 110.7 . . ?
H61C C61S H61D 108.8 . . ?
C61S C62S C63S 104(3) . . ?
C61S C62S H62C 111.0 . . ?
C63S C62S H62C 111.0 . . ?
C61S C62S H62D 111.0 . . ?
C63S C62S H62D 111.0 . . ?
H62C C62S H62D 109.0 . . ?
C62S C63S C64S 100(2) . . ?
C62S C63S H63A 111.8 . . ?
C64S C63S H63A 111.8 . . ?
C62S C63S H63B 111.8 . . ?
C64S C63S H63B 111.8 . . ?
H63A C63S H63B 109.6 . . ?
O60S C64S C63S 113(3) . . ?
O60S C64S K3 49(2) . . ?
C63S C64S K3 161.4(19) . . ?
O60S C64S H64C 109.0 . . ?
C63S C64S H64C 109.0 . . ?
K3 C64S H64C 78.7 . . ?
O60S C64S H64D 109.0 . . ?
C63S C64S H64D 109.0 . . ?
K3 C64S H64D 83.7 . . ?
H64C C64S H64D 107.8 . . ?
C64T O60T C61T 111.4(19) . . ?
C64T O60T K3 113.3(12) . . ?
C61T O60T K3 128.9(17) . . ?
O60T C61T C62T 106(2) . . ?
O60T C61T H61A 110.6 . . ?
C62T C61T H61A 110.6 . . ?
O60T C61T H61B 110.6 . . ?
C62T C61T H61B 110.6 . . ?
H61A C61T H61B 108.7 . . ?
C63T C62T C61T 104.5(19) . . ?
C63T C62T H62A 110.9 . . ?
C61T C62T H62A 110.9 . . ?
C63T C62T H62B 110.9 . . ?
C61T C62T H62B 110.9 . . ?
H62A C62T H62B 108.9 . . ?
C64T C63T C62T 104.4(15) . . ?
C64T C63T H63C 110.9 . . ?
C62T C63T H63C 110.9 . . ?
C64T C63T H63D 110.9 . . ?
C62T C63T H63D 110.9 . . ?
H63C C63T H63D 108.9 . . ?
O60T C64T C63T 107.4(15) . . ?
O60T C64T K3 45.4(9) . . ?
C63T C64T K3 134.7(14) . . ?
O60T C64T H64A 110.2 . . ?
C63T C64T H64A 110.2 . . ?
K3 C64T H64A 66.6 . . ?
O60T C64T H64B 110.2 . . ?
C63T C64T H64B 110.2 . . ?
K3 C64T H64B 113.4 . . ?
H64A C64T H64B 108.5 . . ?
C55 C60 C59 119.8(7) . . ?
C55 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C66 C61 C62 119.8(6) . . ?
C66 C61 P6 120.2(5) . . ?
C62 C61 P6 120.0(5) . . ?
C63 C62 C61 119.7(7) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C64 C63 C62 120.5(8) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C63 C64 C65 119.8(7) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
C64 C65 C66 120.2(9) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C61 C66 C65 119.9(8) . . ?
C61 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C72 C67 C68 120.3(5) . . ?
C72 C67 P6 120.2(4) . . ?
C68 C67 P6 119.5(4) . . ?
C67 C68 C69 119.4(5) . . ?
C67 C68 H68 120.3 . . ?
C69 C68 H68 120.3 . . ?
C70 C69 C68 119.4(6) . . ?
C70 C69 H69 120.3 . . ?
C68 C69 H69 120.3 . . ?
C69 C70 C71 121.1(5) . . ?
C69 C70 H70 119.4 . . ?
C71 C70 H70 119.4 . . ?
C70 C71 C72 119.7(6) . . ?
C70 C71 H71 120.1 . . ?
C72 C71 H71 120.1 . . ?
C67 C72 C71 120.0(6) . . ?
C67 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C78 C73 C74 119.4(4) . . ?
C78 C73 P5 120.0(4) . . ?
C74 C73 P5 120.5(4) . . ?
C75 C74 C73 120.0(5) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C76 C75 C74 119.9(5) . . ?
C76 C75 H75 120.1 . . ?
C74 C75 H75 120.1 . . ?
C75 C76 C77 121.4(5) . . ?
C75 C76 H76 119.3 . . ?
C77 C76 H76 119.3 . . ?
C76 C77 C78 118.8(5) . . ?
C76 C77 H77 120.6 . . ?
C78 C77 H77 120.6 . . ?
C73 C78 C77 120.4(5) . . ?
C73 C78 H78 119.8 . . ?
C77 C78 H78 119.8 . . ?
C80 C79 C84 119.6(5) . . ?
C80 C79 P5 121.2(4) . . ?
C84 C79 P5 119.2(4) . . ?
C79 C80 C81 119.9(5) . . ?
C79 C80 H80 120.0 . . ?
C81 C80 H80 120.0 . . ?
C82 C81 C80 120.5(5) . . ?
C82 C81 H81 119.8 . . ?
C80 C81 H81 119.8 . . ?
C81 C82 C83 120.1(5) . . ?
C81 C82 H82 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 C84 119.3(5) . . ?
C82 C83 H83 120.4 . . ?
C84 C83 H83 120.4 . . ?
C79 C84 C83 120.6(5) . . ?
C79 C84 H84 119.7 . . ?
C83 C84 H84 119.7 . . ?
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 2.604(3) . ?
K1 O6 2.667(3) . ?
K1 O20S 2.703(5) . ?
K1 O10S 2.772(4) . ?
K1 S6 3.1976(15) . ?
K1 C21S 3.395(8) . ?
K1 S2 3.4102(16) . ?
K1 C11S 3.465(7) . ?
K1 C24S 3.529(10) . ?
K1 K2 3.6789(13) . ?
K1 K5 3.6818(14) . ?
S1 P1 1.9854(16) . ?
S1 K6 3.3621(16) . ?
S1 K4 3.3863(15) . ?
P1 C1 1.748(5) . ?
P1 C13 1.826(5) . ?
P1 C19 1.830(5) . ?
O1 C2 1.270(5) . ?
O1 K6 2.643(3) . ?
O1 K5 2.796(3) . ?
O1 K4 2.932(3) . ?
N1 C4 1.431(6) . ?
N1 C6 1.437(6) . ?
N1 C2 1.438(6) . ?
N1 K5 3.417(4) . ?
N1 K2 3.431(4) . ?
N1 K4 3.445(4) . ?
C1 C2 1.369(6) . ?
C1 K4 3.507(4) . ?
C1 H1 0.9500 . ?
K2 O10S 2.752(4) . ?
K2 O6 2.754(3) . ?
K2 O2 2.777(3) . ?
K2 C12 2.952(4) . ?
K2 O5 3.017(3) . ?
K2 C6 3.047(4) . ?
K2 O3 3.069(3) . ?
K2 S3 3.2079(14) . ?
K2 C11 3.351(4) . ?
K2 N2 3.383(4) . ?
K2 C5 3.486(5) . ?
S2 P2 1.9851(17) . ?
S2 K5 3.3772(16) . ?
P2 C3 1.742(5) . ?
P2 C31 1.826(5) . ?
P2 C25 1.831(5) . ?
O2 C4 1.277(6) . ?
O2 K5 3.009(3) . ?
N2 C10 1.430(6) . ?
N2 C12 1.439(6) . ?
N2 C8 1.442(6) . ?
N2 K5 3.299(4) . ?
N2 K4 3.470(4) . ?
C2 K4 3.005(4) . ?
K3 O3 2.615(3) . ?
K3 O60S 2.67(5) . ?
K3 O5 2.705(3) . ?
K3 O60T 2.73(2) . ?
K3 O40S 2.734(4) . ?
K3 S5 3.1850(16) . ?
K3 C64S 3.35(2) . ?
K3 C64T 3.517(12) . ?
K3 S3 3.5211(17) . ?
K3 C44S 3.529(6) . ?
K3 K4 3.7654(14) . ?
S3 P3 1.9844(16) . ?
P3 C5 1.750(5) . ?
P3 C43 1.820(5) . ?
P3 C37 1.827(5) . ?
O3 C6 1.277(5) . ?
O3 K4 2.849(3) . ?
C3 C4 1.380(6) . ?
C3 K5 3.353(5) . ?
C3 H3 1.0000 . ?
K4 O5 2.679(3) . ?
K4 O40S 2.785(4) . ?
K4 C8 3.101(4) . ?
K4 O4 3.166(3) . ?
K4 S4 3.3651(16) . ?
K4 C44S 3.488(6) . ?
S4 P4 1.9875(18) . ?
S4 K6 3.3627(18) . ?
P4 C7 1.736(5) . ?
P4 C55 1.816(6) . ?
P4 C49 1.824(5) . ?
O4 C8 1.263(6) . ?
O4 K6 2.667(3) . ?
O4 K5 2.737(3) . ?
C4 K5 2.971(4) . ?
K5 O30S 2.734(4) . ?
K5 C10 2.970(4) . ?
K5 O6 3.114(3) . ?
K5 C9 3.356(5) . ?
S5 P5 1.9915(16) . ?
P5 C11 1.741(5) . ?
P5 C73 1.822(5) . ?
P5 C79 1.840(5) . ?
O5 C12 1.266(6) . ?
C5 C6 1.378(6) . ?
C5 H5 0.9500 . ?
K6 O50S 2.66(2) . ?
K6 O50T 2.78(5) . ?
K6 O30S 2.805(4) . ?
K6 C54T 3.22(3) . ?
K6 C34S 3.455(7) . ?
K6 C54S 3.50(2) . ?
S6 P6 1.9835(18) . ?
P6 C9 1.729(5) . ?
P6 C61 1.831(5) . ?
P6 C67 1.845(5) . ?
O6 C10 1.276(5) . ?
C7 C8 1.380(6) . ?
C7 H7 0.9500 . ?
C9 C10 1.401(6) . ?
C9 H9 1.0000 . ?
O10S C14S 1.404(7) . ?
O10S C11S 1.429(7) . ?
C11 C12 1.390(6) . ?
C11 H11 0.9500 . ?
C11S C12S 1.538(10) . ?
C11S H11A 0.9900 . ?
C11S H11B 0.9900 . ?
C12S C13S 1.491(12) . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?
C13 C14 1.385(8) . ?
C13 C18 1.393(8) . ?
C13S C14S 1.507(10) . ?
C13S H13A 0.9900 . ?
C13S H13B 0.9900 . ?
C14 C15 1.390(9) . ?
C14 H14 0.9500 . ?
C14S H14A 0.9900 . ?
C14S H14B 0.9900 . ?
C15 C16 1.365(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.354(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(9) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.374(7) . ?
C19 C20 1.382(7) . ?
O20S C21S 1.412(9) . ?
O20S C24S 1.416(8) . ?
C21S C22S 1.491(13) . ?
C21S H21A 0.9900 . ?
C21S H21B 0.9900 . ?
C22S C23S 1.520(13) . ?
C22S H22A 0.9900 . ?
C22S H22B 0.9900 . ?
C23S C24S 1.477(11) . ?
C23S H23A 0.9900 . ?
C23S H23B 0.9900 . ?
C24S H24A 0.9900 . ?
C24S H24B 0.9900 . ?
C20 C21 1.411(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.380(8) . ?
C25 C30 1.401(9) . ?
C26 C27 1.389(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.375(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(8) . ?
C29 H29 0.9500 . ?
O30S C31S 1.424(7) . ?
O30S C34S 1.439(7) . ?
C31S C32S 1.542(11) . ?
C31S H31A 0.9900 . ?
C31S H31B 0.9900 . ?
C32S C33S 1.522(12) . ?
C32S H32A 0.9900 . ?
C32S H32B 0.9900 . ?
C33S C34S 1.478(11) . ?
C33S H33A 0.9900 . ?
C33S H33B 0.9900 . ?
C34S H34A 0.9900 . ?
C34S H34B 0.9900 . ?
C30 H30 0.9500 . ?
C31 C32 1.374(7) . ?
C31 C36 1.380(7) . ?
C32 C33 1.370(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.366(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.399(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.383(8) . ?
C37 C38 1.393(7) . ?
C38 C39 1.404(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.360(10) . ?
C39 H39 0.9500 . ?
O40S C41S 1.450(8) . ?
O40S C44S 1.457(7) . ?
C40 C41 1.398(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.395(8) . ?
C41 H41 0.9500 . ?
C41S C42S 1.488(12) . ?
C41S H41A 0.9900 . ?
C41S H41B 0.9900 . ?
C42 H42 0.9500 . ?
C42S C43S 1.531(12) . ?
C42S H42A 0.9900 . ?
C42S H42B 0.9900 . ?
C43 C44 1.383(8) . ?
C43 C48 1.402(8) . ?
C43S C44S 1.511(9) . ?
C43S H43A 0.9900 . ?
C43S H43B 0.9900 . ?
C44 C45 1.403(8) . ?
C44 H44 0.9500 . ?
C44S H44A 0.9900 . ?
C44S H44B 0.9900 . ?
C45 C46 1.379(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.397(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.383(8) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.382(8) . ?
C49 C50 1.389(8) . ?
O50S C51S 1.41(2) . ?
O50S C54S 1.50(3) . ?
C51S C52S 1.498(15) . ?
C51S H51C 0.9900 . ?
C51S H51D 0.9900 . ?
C52S C53S 1.501(18) . ?
C52S H52A 0.9900 . ?
C52S H52B 0.9900 . ?
C53S C54S 1.57(3) . ?
C53S H53A 0.9900 . ?
C53S H53B 0.9900 . ?
C54S H54A 0.9900 . ?
C54S H54B 0.9900 . ?
O50T C54T 1.34(6) . ?
O50T C51T 1.43(6) . ?
C51T C52T 1.42(4) . ?
C51T H51A 0.9900 . ?
C51T H51B 0.9900 . ?
C52T C53T 1.48(3) . ?
C52T H52C 0.9900 . ?
C52T H52D 0.9900 . ?
C53T C54T 1.65(6) . ?
C53T H53C 0.9900 . ?
C53T H53D 0.9900 . ?
C54T H54C 0.9900 . ?
C54T H54D 0.9900 . ?
C50 C51 1.402(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.363(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.377(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.379(9) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.375(9) . ?
C55 C56 1.394(8) . ?
C56 C57 1.385(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.391(11) . ?
C57 H57 0.9500 . ?
C58 C59 1.367(13) . ?
C58 H58 0.9500 . ?
C59 C60 1.414(12) . ?
C59 H59 0.9500 . ?
O60S C64S 1.31(5) . ?
O60S C61S 1.53(6) . ?
C61S C62S 1.56(6) . ?
C61S H61C 0.9900 . ?
C61S H61D 0.9900 . ?
C62S C63S 1.60(6) . ?
C62S H62C 0.9900 . ?
C62S H62D 0.9900 . ?
C63S C64S 1.60(4) . ?
C63S H63A 0.9900 . ?
C63S H63B 0.9900 . ?
C64S H64C 0.9900 . ?
C64S H64D 0.9900 . ?
O60T C64T 1.39(2) . ?
O60T C61T 1.39(4) . ?
C61T C62T 1.52(3) . ?
C61T H61A 0.9900 . ?
C61T H61B 0.9900 . ?
C62T C63T 1.48(4) . ?
C62T H62A 0.9900 . ?
C62T H62B 0.9900 . ?
C63T C64T 1.46(3) . ?
C63T H63C 0.9900 . ?
C63T H63D 0.9900 . ?
C64T H64A 0.9900 . ?
C64T H64B 0.9900 . ?
C60 H60 0.9500 . ?
C61 C66 1.357(10) . ?
C61 C62 1.416(9) . ?
C62 C63 1.386(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.373(14) . ?
C63 H63 0.9500 . ?
C64 C65 1.382(15) . ?
C64 H64 0.9500 . ?
C65 C66 1.414(10) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.374(8) . ?
C67 C68 1.390(7) . ?
C68 C69 1.414(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.361(9) . ?
C69 H69 0.9500 . ?
C70 C71 1.384(10) . ?
C70 H70 0.9500 . ?
C71 C72 1.393(9) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C78 1.392(7) . ?
C73 C74 1.393(7) . ?
C74 C75 1.390(8) . ?
C74 H74 0.9500 . ?
C75 C76 1.374(8) . ?
C75 H75 0.9500 . ?
C76 C77 1.381(8) . ?
C76 H76 0.9500 . ?
C77 C78 1.402(7) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C80 1.377(7) . ?
C79 C84 1.389(7) . ?
C80 C81 1.396(8) . ?
C80 H80 0.9500 . ?
C81 C82 1.376(9) . ?
C81 H81 0.9500 . ?
C82 C83 1.387(9) . ?
C82 H82 0.9500 . ?
C83 C84 1.397(8) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
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
C13 P1 C1 C2 178.7(4) . . . . ?
C19 P1 C1 C2 68.9(4) . . . . ?
S1 P1 C1 C2 -57.8(4) . . . . ?
C13 P1 C1 K4 -126.87(18) . . . . ?
C19 P1 C1 K4 123.26(17) . . . . ?
S1 P1 C1 K4 -3.41(18) . . . . ?
K6 O1 C2 C1 36.0(8) . . . . ?
K5 O1 C2 C1 -171.7(3) . . . . ?
K4 O1 C2 C1 90.8(4) . . . . ?
K6 O1 C2 N1 -142.9(4) . . . . ?
K5 O1 C2 N1 9.5(5) . . . . ?
K4 O1 C2 N1 -88.1(3) . . . . ?
K6 O1 C2 K4 -54.8(5) . . . . ?
K5 O1 C2 K4 97.52(19) . . . . ?
P1 C1 C2 O1 -4.1(6) . . . . ?
K4 C1 C2 O1 -77.8(4) . . . . ?
P1 C1 C2 N1 174.8(3) . . . . ?
K4 C1 C2 N1 101.1(4) . . . . ?
P1 C1 C2 K4 73.7(3) . . . . ?
C4 N1 C2 O1 -57.3(5) . . . . ?
C6 N1 C2 O1 138.5(4) . . . . ?
K5 N1 C2 O1 -6.9(3) . . . . ?
K2 N1 C2 O1 57.6(5) . . . . ?
K4 N1 C2 O1 75.2(3) . . . . ?
C4 N1 C2 C1 123.7(4) . . . . ?
C6 N1 C2 C1 -40.5(5) . . . . ?
K5 N1 C2 C1 174.1(4) . . . . ?
K2 N1 C2 C1 -121.4(4) . . . . ?
K4 N1 C2 C1 -103.8(4) . . . . ?
C4 N1 C2 K4 -132.5(3) . . . . ?
C6 N1 C2 K4 63.3(4) . . . . ?
K5 N1 C2 K4 -82.07(11) . . . . ?
K2 N1 C2 K4 -17.6(4) . . . . ?
C31 P2 C3 C4 69.3(4) . . . . ?
C25 P2 C3 C4 179.9(4) . . . . ?
S2 P2 C3 C4 -56.0(4) . . . . ?
C31 P2 C3 K5 129.13(17) . . . . ?
C25 P2 C3 K5 -120.3(2) . . . . ?
S2 P2 C3 K5 3.8(2) . . . . ?
K1 O2 C4 C3 41.1(8) . . . . ?
K2 O2 C4 C3 176.9(3) . . . . ?
K5 O2 C4 C3 86.7(4) . . . . ?
K1 O2 C4 N1 -136.3(4) . . . . ?
K2 O2 C4 N1 -0.4(5) . . . . ?
K5 O2 C4 N1 -90.7(3) . . . . ?
K1 O2 C4 K5 -45.6(5) . . . . ?
K2 O2 C4 K5 90.23(19) . . . . ?
P2 C3 C4 O2 -2.6(7) . . . . ?
K5 C3 C4 O2 -79.5(4) . . . . ?
P2 C3 C4 N1 174.8(3) . . . . ?
K5 C3 C4 N1 97.9(3) . . . . ?
P2 C3 C4 K5 76.9(4) . . . . ?
C6 N1 C4 O2 -52.6(5) . . . . ?
C2 N1 C4 O2 143.1(4) . . . . ?
K5 N1 C4 O2 80.8(3) . . . . ?
K2 N1 C4 O2 0.3(3) . . . . ?
K4 N1 C4 O2 66.0(5) . . . . ?
C6 N1 C4 C3 129.8(4) . . . . ?
C2 N1 C4 C3 -34.5(5) . . . . ?
K5 N1 C4 C3 -96.8(4) . . . . ?
K2 N1 C4 C3 -177.3(4) . . . . ?
K4 N1 C4 C3 -111.6(4) . . . . ?
C6 N1 C4 K5 -133.4(3) . . . . ?
C2 N1 C4 K5 62.3(4) . . . . ?
K2 N1 C4 K5 -80.51(11) . . . . ?
K4 N1 C4 K5 -14.8(4) . . . . ?
C43 P3 C5 C6 71.8(4) . . . . ?
C37 P3 C5 C6 -176.8(4) . . . . ?
S3 P3 C5 C6 -54.5(5) . . . . ?
C43 P3 C5 K2 126.31(18) . . . . ?
C37 P3 C5 K2 -122.34(18) . . . . ?
S3 P3 C5 K2 0.03(18) . . . . ?
K3 O3 C6 C5 47.3(8) . . . . ?
K4 O3 C6 C5 -179.2(4) . . . . ?
K2 O3 C6 C5 90.2(5) . . . . ?
K3 O3 C6 N1 -130.4(4) . . . . ?
K4 O3 C6 N1 3.2(5) . . . . ?
K2 O3 C6 N1 -87.5(3) . . . . ?
K3 O3 C6 K2 -42.9(5) . . . . ?
K4 O3 C6 K2 90.64(18) . . . . ?
P3 C5 C6 O3 -11.5(7) . . . . ?
K2 C5 C6 O3 -81.1(4) . . . . ?
P3 C5 C6 N1 166.1(3) . . . . ?
K2 C5 C6 N1 96.5(4) . . . . ?
P3 C5 C6 K2 69.6(4) . . . . ?
C4 N1 C6 O3 142.2(4) . . . . ?
C2 N1 C6 O3 -53.6(5) . . . . ?
K5 N1 C6 O3 65.2(6) . . . . ?
K2 N1 C6 O3 79.0(3) . . . . ?
K4 N1 C6 O3 -2.4(3) . . . . ?
C4 N1 C6 C5 -35.6(6) . . . . ?
C2 N1 C6 C5 128.6(4) . . . . ?
K5 N1 C6 C5 -112.6(4) . . . . ?
K2 N1 C6 C5 -98.9(4) . . . . ?
K4 N1 C6 C5 179.8(4) . . . . ?
C4 N1 C6 K2 63.2(4) . . . . ?
C2 N1 C6 K2 -132.6(3) . . . . ?
K5 N1 C6 K2 -13.8(4) . . . . ?
K4 N1 C6 K2 -81.36(11) . . . . ?
C55 P4 C7 C8 -62.1(4) . . . . ?
C49 P4 C7 C8 -173.5(4) . . . . ?
S4 P4 C7 C8 63.2(4) . . . . ?
C55 P4 C7 K4 -120.38(19) . . . . ?
C49 P4 C7 K4 128.13(18) . . . . ?
S4 P4 C7 K4 4.9(2) . . . . ?
K6 O4 C8 C7 -49.5(7) . . . . ?
K5 O4 C8 C7 178.4(4) . . . . ?
K4 O4 C8 C7 -91.1(5) . . . . ?
K6 O4 C8 N2 129.8(4) . . . . ?
K5 O4 C8 N2 -2.3(5) . . . . ?
K4 O4 C8 N2 88.1(3) . . . . ?
K6 O4 C8 K4 41.7(4) . . . . ?
K5 O4 C8 K4 -90.45(19) . . . . ?
K6 O4 C8 K5 132.1(5) . . . . ?
K4 O4 C8 K5 90.45(19) . . . . ?
P4 C7 C8 O4 7.5(7) . . . . ?
K4 C7 C8 O4 83.6(4) . . . . ?
P4 C7 C8 N2 -171.7(3) . . . . ?
K4 C7 C8 N2 -95.7(4) . . . . ?
P4 C7 C8 K4 -76.1(4) . . . . ?
C10 N2 C8 O4 57.6(5) . . . . ?
C12 N2 C8 O4 -141.9(4) . . . . ?
K5 N2 C8 O4 1.8(4) . . . . ?
K2 N2 C8 O4 -65.3(6) . . . . ?
K4 N2 C8 O4 -81.4(4) . . . . ?
C10 N2 C8 C7 -123.1(4) . . . . ?
C12 N2 C8 C7 37.4(6) . . . . ?
K5 N2 C8 C7 -178.9(4) . . . . ?
K2 N2 C8 C7 114.1(4) . . . . ?
K4 N2 C8 C7 98.0(4) . . . . ?
C10 N2 C8 K4 138.9(3) . . . . ?
C12 N2 C8 K4 -60.5(3) . . . . ?
K5 N2 C8 K4 83.12(11) . . . . ?
K2 N2 C8 K4 16.1(4) . . . . ?
C10 N2 C8 K5 55.8(3) . . . . ?
C12 N2 C8 K5 -143.6(4) . . . . ?
K2 N2 C8 K5 -67.0(4) . . . . ?
K4 N2 C8 K5 -83.12(11) . . . . ?
C61 P6 C9 C10 -171.9(4) . . . . ?
C67 P6 C9 C10 -61.9(4) . . . . ?
S6 P6 C9 C10 63.9(4) . . . . ?
C61 P6 C9 K5 124.2(2) . . . . ?
C67 P6 C9 K5 -125.89(18) . . . . ?
S6 P6 C9 K5 0.0(2) . . . . ?
K1 O6 C10 C9 -53.0(7) . . . . ?
K2 O6 C10 C9 -176.0(3) . . . . ?
K5 O6 C10 C9 -90.1(4) . . . . ?
K1 O6 C10 N2 124.3(4) . . . . ?
K2 O6 C10 N2 1.4(5) . . . . ?
K5 O6 C10 N2 87.2(3) . . . . ?
K1 O6 C10 K5 37.1(4) . . . . ?
K2 O6 C10 K5 -85.87(19) . . . . ?
K1 O6 C10 K2 123.0(5) . . . . ?
K5 O6 C10 K2 85.87(19) . . . . ?
P6 C9 C10 O6 -1.8(6) . . . . ?
K5 C9 C10 O6 85.3(4) . . . . ?
P6 C9 C10 N2 -179.1(3) . . . . ?
K5 C9 C10 N2 -91.9(4) . . . . ?
P6 C9 C10 K5 -87.1(3) . . . . ?
P6 C9 C10 K2 -15.0(17) . . . . ?
K5 C9 C10 K2 72.1(14) . . . . ?
C12 N2 C10 O6 50.0(5) . . . . ?
C8 N2 C10 O6 -149.7(4) . . . . ?
K5 N2 C10 O6 -83.7(3) . . . . ?
K2 N2 C10 O6 -1.0(3) . . . . ?
K4 N2 C10 O6 -64.6(6) . . . . ?
C12 N2 C10 C9 -132.6(4) . . . . ?
C8 N2 C10 C9 27.7(6) . . . . ?
K5 N2 C10 C9 93.8(4) . . . . ?
K2 N2 C10 C9 176.5(4) . . . . ?
K4 N2 C10 C9 112.9(5) . . . . ?
C12 N2 C10 K5 133.6(3) . . . . ?
C8 N2 C10 K5 -66.1(4) . . . . ?
K2 N2 C10 K5 82.66(10) . . . . ?
K4 N2 C10 K5 19.1(4) . . . . ?
C12 N2 C10 K2 51.0(3) . . . . ?
C8 N2 C10 K2 -148.8(4) . . . . ?
K5 N2 C10 K2 -82.66(9) . . . . ?
K4 N2 C10 K2 -63.6(4) . . . . ?
C73 P5 C11 C12 -170.9(4) . . . . ?
C79 P5 C11 C12 -59.4(4) . . . . ?
S5 P5 C11 C12 66.6(4) . . . . ?
C73 P5 C11 K2 127.62(18) . . . . ?
C79 P5 C11 K2 -120.86(18) . . . . ?
S5 P5 C11 K2 5.1(2) . . . . ?
C14S O10S C11S C12S -34.8(7) . . . . ?
K2 O10S C11S C12S 92.5(5) . . . . ?
K1 O10S C11S C12S -177.1(4) . . . . ?
C14S O10S C11S K1 142.3(5) . . . . ?
K2 O10S C11S K1 -90.4(2) . . . . ?
K4 O5 C12 C11 177.2(3) . . . . ?
K3 O5 C12 C11 -42.4(7) . . . . ?
K2 O5 C12 C11 -88.5(4) . . . . ?
K4 O5 C12 N2 -4.1(5) . . . . ?
K3 O5 C12 N2 136.3(4) . . . . ?
K2 O5 C12 N2 90.2(3) . . . . ?
K4 O5 C12 K2 -94.3(2) . . . . ?
K3 O5 C12 K2 46.1(4) . . . . ?
K3 O5 C12 K4 140.4(6) . . . . ?
K2 O5 C12 K4 94.3(2) . . . . ?
P5 C11 C12 O5 -1.1(6) . . . . ?
K2 C11 C12 O5 81.4(4) . . . . ?
P5 C11 C12 N2 -179.8(3) . . . . ?
K2 C11 C12 N2 -97.2(4) . . . . ?
P5 C11 C12 K2 -82.5(3) . . . . ?
P5 C11 C12 K4 6.0(14) . . . . ?
K2 C11 C12 K4 88.6(12) . . . . ?
C10 N2 C12 O5 -144.2(4) . . . . ?
C8 N2 C12 O5 55.0(5) . . . . ?
K5 N2 C12 O5 -61.0(6) . . . . ?
K2 N2 C12 O5 -81.7(3) . . . . ?
K4 N2 C12 O5 2.8(3) . . . . ?
C10 N2 C12 C11 34.5(6) . . . . ?
C8 N2 C12 C11 -126.3(4) . . . . ?
K5 N2 C12 C11 117.8(4) . . . . ?
K2 N2 C12 C11 97.0(4) . . . . ?
K4 N2 C12 C11 -178.5(4) . . . . ?
C10 N2 C12 K2 -62.5(4) . . . . ?
C8 N2 C12 K2 136.7(3) . . . . ?
K5 N2 C12 K2 20.7(4) . . . . ?
K4 N2 C12 K2 84.49(11) . . . . ?
C10 N2 C12 K4 -147.0(3) . . . . ?
C8 N2 C12 K4 52.2(3) . . . . ?
K5 N2 C12 K4 -63.8(3) . . . . ?
K2 N2 C12 K4 -84.49(11) . . . . ?
O10S C11S C12S C13S 15.4(7) . . . . ?
K1 C11S C12S C13S 10.4(14) . . . . ?
C1 P1 C13 C14 95.8(6) . . . . ?
C19 P1 C13 C14 -149.8(6) . . . . ?
S1 P1 C13 C14 -31.1(6) . . . . ?
C1 P1 C13 C18 -84.3(5) . . . . ?
C19 P1 C13 C18 30.1(6) . . . . ?
S1 P1 C13 C18 148.8(5) . . . . ?
C11S C12S C13S C14S 7.9(7) . . . . ?
C18 C13 C14 C15 3.2(12) . . . . ?
P1 C13 C14 C15 -176.9(7) . . . . ?
C11S O10S C14S C13S 40.7(7) . . . . ?
K2 O10S C14S C13S -86.4(5) . . . . ?
K1 O10S C14S C13S 170.4(4) . . . . ?
C12S C13S C14S O10S -29.3(7) . . . . ?
C13 C14 C15 C16 -3.1(15) . . . . ?
C14 C15 C16 C17 1.6(16) . . . . ?
C15 C16 C17 C18 -0.3(15) . . . . ?
C16 C17 C18 C13 0.4(13) . . . . ?
C14 C13 C18 C17 -1.9(11) . . . . ?
P1 C13 C18 C17 178.2(6) . . . . ?
C1 P1 C19 C24 -7.4(5) . . . . ?
C13 P1 C19 C24 -117.3(4) . . . . ?
S1 P1 C19 C24 123.0(4) . . . . ?
C1 P1 C19 C20 171.0(4) . . . . ?
C13 P1 C19 C20 61.1(4) . . . . ?
S1 P1 C19 C20 -58.6(4) . . . . ?
C24S O20S C21S C22S 35.3(9) . . . . ?
K1 O20S C21S C22S -86.5(6) . . . . ?
C24S O20S C21S K1 121.9(6) . . . . ?
O20S C21S C22S C23S -33.1(10) . . . . ?
K1 C21S C22S C23S -83.2(7) . . . . ?
C21S C22S C23S C24S 18.1(11) . . . . ?
C21S O20S C24S C23S -23.2(11) . . . . ?
K1 O20S C24S C23S 93.8(9) . . . . ?
C21S O20S C24S K1 -117.0(6) . . . . ?
C22S C23S C24S O20S 2.3(12) . . . . ?
C22S C23S C24S K1 48.9(9) . . . . ?
C24 C19 C20 C21 0.8(8) . . . . ?
P1 C19 C20 C21 -177.7(4) . . . . ?
C19 C20 C21 C22 -1.7(9) . . . . ?
C20 C21 C22 C23 1.7(9) . . . . ?
C21 C22 C23 C24 -0.8(9) . . . . ?
C20 C19 C24 C23 0.1(8) . . . . ?
P1 C19 C24 C23 178.5(4) . . . . ?
C22 C23 C24 C19 -0.2(9) . . . . ?
C3 P2 C25 C26 127.9(4) . . . . ?
C31 P2 C25 C26 -117.7(4) . . . . ?
S2 P2 C25 C26 0.0(5) . . . . ?
C3 P2 C25 C30 -49.7(5) . . . . ?
C31 P2 C25 C30 64.7(5) . . . . ?
S2 P2 C25 C30 -177.6(4) . . . . ?
C30 C25 C26 C27 0.4(8) . . . . ?
P2 C25 C26 C27 -177.1(4) . . . . ?
C25 C26 C27 C28 -0.4(9) . . . . ?
C26 C27 C28 C29 0.5(10) . . . . ?
C27 C28 C29 C30 -0.7(10) . . . . ?
C34S O30S C31S C32S 38.7(6) . . . . ?
K5 O30S C31S C32S -79.2(5) . . . . ?
K6 O30S C31S C32S 173.1(3) . . . . ?
C34S O30S C31S K5 117.9(5) . . . . ?
K6 O30S C31S K5 -107.8(5) . . . . ?
O30S C31S C32S C33S -23.2(7) . . . . ?
K5 C31S C32S C33S -71.8(5) . . . . ?
C31S C32S C33S C34S -0.3(7) . . . . ?
C31S O30S C34S C33S -40.3(7) . . . . ?
K5 O30S C34S C33S 74.8(5) . . . . ?
K6 O30S C34S C33S 168.7(4) . . . . ?
C31S O30S C34S K6 150.9(5) . . . . ?
K5 O30S C34S K6 -94.0(2) . . . . ?
C31S O30S C34S K5 -115.1(5) . . . . ?
K6 O30S C34S K5 94.0(2) . . . . ?
C32S C33S C34S O30S 23.9(7) . . . . ?
C32S C33S C34S K6 46.1(14) . . . . ?
C32S C33S C34S K5 68.4(5) . . . . ?
C28 C29 C30 C25 0.7(10) . . . . ?
C26 C25 C30 C29 -0.6(9) . . . . ?
P2 C25 C30 C29 177.0(5) . . . . ?
C3 P2 C31 C32 174.9(4) . . . . ?
C25 P2 C31 C32 65.7(5) . . . . ?
S2 P2 C31 C32 -54.5(4) . . . . ?
C3 P2 C31 C36 -8.8(5) . . . . ?
C25 P2 C31 C36 -118.0(5) . . . . ?
S2 P2 C31 C36 121.9(4) . . . . ?
C36 C31 C32 C33 2.9(9) . . . . ?
P2 C31 C32 C33 179.2(5) . . . . ?
C31 C32 C33 C34 -4.5(10) . . . . ?
C32 C33 C34 C35 3.6(10) . . . . ?
C33 C34 C35 C36 -1.2(10) . . . . ?
C32 C31 C36 C35 -0.4(9) . . . . ?
P2 C31 C36 C35 -176.7(5) . . . . ?
C34 C35 C36 C31 -0.4(10) . . . . ?
C5 P3 C37 C42 106.1(4) . . . . ?
C43 P3 C37 C42 -137.7(4) . . . . ?
S3 P3 C37 C42 -20.1(5) . . . . ?
C5 P3 C37 C38 -72.9(5) . . . . ?
C43 P3 C37 C38 43.3(5) . . . . ?
S3 P3 C37 C38 160.9(4) . . . . ?
C42 C37 C38 C39 -2.6(9) . . . . ?
P3 C37 C38 C39 176.5(5) . . . . ?
C37 C38 C39 C40 0.0(10) . . . . ?
C38 C39 C40 C41 2.0(10) . . . . ?
C39 C40 C41 C42 -1.5(9) . . . . ?
C44S O40S C41S C42S -22.4(7) . . . . ?
K3 O40S C41S C42S -166.2(4) . . . . ?
K4 O40S C41S C42S 92.4(5) . . . . ?
C44S O40S C41S K4 -114.8(5) . . . . ?
K3 O40S C41S K4 101.4(4) . . . . ?
C38 C37 C42 C41 3.1(8) . . . . ?
P3 C37 C42 C41 -176.0(4) . . . . ?
C40 C41 C42 C37 -1.1(9) . . . . ?
O40S C41S C42S C43S 36.7(7) . . . . ?
K4 C41S C42S C43S 87.0(5) . . . . ?
C5 P3 C43 C44 -5.9(5) . . . . ?
C37 P3 C43 C44 -116.4(4) . . . . ?
S3 P3 C43 C44 124.6(4) . . . . ?
C5 P3 C43 C48 175.8(4) . . . . ?
C37 P3 C43 C48 65.3(4) . . . . ?
S3 P3 C43 C48 -53.7(4) . . . . ?
C41S C42S C43S C44S -36.7(7) . . . . ?
C48 C43 C44 C45 0.8(7) . . . . ?
P3 C43 C44 C45 -177.4(4) . . . . ?
C41S O40S C44S C43S -1.7(7) . . . . ?
K3 O40S C44S C43S 150.4(5) . . . . ?
K4 O40S C44S C43S -117.6(5) . . . . ?
C41S O40S C44S K4 115.9(5) . . . . ?
K3 O40S C44S K4 -92.0(2) . . . . ?
C41S O40S C44S K3 -152.0(5) . . . . ?
K4 O40S C44S K3 92.0(2) . . . . ?
C42S C43S C44S O40S 24.1(8) . . . . ?
C42S C43S C44S K4 -28.8(7) . . . . ?
C42S C43S C44S K3 60.7(10) . . . . ?
C43 C44 C45 C46 -1.5(8) . . . . ?
C44 C45 C46 C47 0.9(9) . . . . ?
C45 C46 C47 C48 0.3(9) . . . . ?
C46 C47 C48 C43 -1.0(9) . . . . ?
C44 C43 C48 C47 0.4(8) . . . . ?
P3 C43 C48 C47 178.7(4) . . . . ?
C7 P4 C49 C54 -103.8(5) . . . . ?
C55 P4 C49 C54 142.8(5) . . . . ?
S4 P4 C49 C54 23.1(6) . . . . ?
C7 P4 C49 C50 70.1(6) . . . . ?
C55 P4 C49 C50 -43.3(6) . . . . ?
S4 P4 C49 C50 -163.0(5) . . . . ?
C54S O50S C51S C52S -41(3) . . . . ?
K6 O50S C51S C52S 131.8(17) . . . . ?
O50S C51S C52S C53S 33.5(19) . . . . ?
C51S C52S C53S C54S -13(2) . . . . ?
C51S O50S C54S C53S 32(3) . . . . ?
K6 O50S C54S C53S -143.2(17) . . . . ?
C51S O50S C54S K6 175(2) . . . . ?
C52S C53S C54S O50S -10(3) . . . . ?
C52S C53S C54S K6 -47(3) . . . . ?
C54T O50T C51T C52T 19(7) . . . . ?
K6 O50T C51T C52T 139(5) . . . . ?
O50T C51T C52T C53T 20(6) . . . . ?
C51T C52T C53T C54T -43(4) . . . . ?
C51T O50T C54T C53T -44(6) . . . . ?
K6 O50T C54T C53T 168(4) . . . . ?
C51T O50T C54T K6 148(5) . . . . ?
C52T C53T C54T O50T 57(5) . . . . ?
C52T C53T C54T K6 80(9) . . . . ?
C54 C49 C50 C51 -0.9(11) . . . . ?
P4 C49 C50 C51 -175.0(6) . . . . ?
C49 C50 C51 C52 -1.7(12) . . . . ?
C50 C51 C52 C53 2.7(11) . . . . ?
C51 C52 C53 C54 -1.1(11) . . . . ?
C52 C53 C54 C49 -1.5(11) . . . . ?
C50 C49 C54 C53 2.4(10) . . . . ?
P4 C49 C54 C53 176.5(6) . . . . ?
C7 P4 C55 C60 155.8(5) . . . . ?
C49 P4 C55 C60 -94.4(5) . . . . ?
S4 P4 C55 C60 26.4(6) . . . . ?
C7 P4 C55 C56 -25.0(5) . . . . ?
C49 P4 C55 C56 84.8(5) . . . . ?
S4 P4 C55 C56 -154.4(4) . . . . ?
C60 C55 C56 C57 -1.5(8) . . . . ?
P4 C55 C56 C57 179.3(4) . . . . ?
C55 C56 C57 C58 0.1(9) . . . . ?
C56 C57 C58 C59 0.9(10) . . . . ?
C57 C58 C59 C60 -0.5(12) . . . . ?
C64S O60S C61S C62S 15(5) . . . . ?
K3 O60S C61S C62S -155(3) . . . . ?
O60S C61S C62S C63S -26(4) . . . . ?
C61S C62S C63S C64S 26(3) . . . . ?
C61S O60S C64S C63S 3(5) . . . . ?
K3 O60S C64S C63S 176(2) . . . . ?
C61S O60S C64S K3 -173(5) . . . . ?
C62S C63S C64S O60S -19(4) . . . . ?
C62S C63S C64S K3 -9(8) . . . . ?
C64T O60T C61T C62T 3(3) . . . . ?
K3 O60T C61T C62T -146.9(16) . . . . ?
O60T C61T C62T C63T 13(3) . . . . ?
C61T C62T C63T C64T -23(3) . . . . ?
C61T O60T C64T C63T -18(2) . . . . ?
K3 O60T C64T C63T 136.6(16) . . . . ?
C61T O60T C64T K3 -155(2) . . . . ?
C62T C63T C64T O60T 26(3) . . . . ?
C62T C63T C64T K3 69(3) . . . . ?
C56 C55 C60 C59 1.9(10) . . . . ?
P4 C55 C60 C59 -178.9(6) . . . . ?
C58 C59 C60 C55 -0.9(12) . . . . ?
C9 P6 C61 C66 -144.8(5) . . . . ?
C67 P6 C61 C66 101.2(5) . . . . ?
S6 P6 C61 C66 -16.3(5) . . . . ?
C9 P6 C61 C62 38.7(5) . . . . ?
C67 P6 C61 C62 -75.2(5) . . . . ?
S6 P6 C61 C62 167.3(4) . . . . ?
C66 C61 C62 C63 -0.2(10) . . . . ?
P6 C61 C62 C63 176.2(5) . . . . ?
C61 C62 C63 C64 -2.2(11) . . . . ?
C62 C63 C64 C65 2.9(12) . . . . ?
C63 C64 C65 C66 -1.1(13) . . . . ?
C62 C61 C66 C65 1.9(10) . . . . ?
P6 C61 C66 C65 -174.5(6) . . . . ?
C64 C65 C66 C61 -1.3(12) . . . . ?
C9 P6 C67 C72 161.5(4) . . . . ?
C61 P6 C67 C72 -87.4(5) . . . . ?
S6 P6 C67 C72 30.9(4) . . . . ?
C9 P6 C67 C68 -19.2(4) . . . . ?
C61 P6 C67 C68 91.9(4) . . . . ?
S6 P6 C67 C68 -149.8(3) . . . . ?
C72 C67 C68 C69 -0.5(7) . . . . ?
P6 C67 C68 C69 -179.7(4) . . . . ?
C67 C68 C69 C70 -0.4(8) . . . . ?
C68 C69 C70 C71 1.0(9) . . . . ?
C69 C70 C71 C72 -0.8(9) . . . . ?
C68 C67 C72 C71 0.7(8) . . . . ?
P6 C67 C72 C71 180.0(4) . . . . ?
C70 C71 C72 C67 -0.1(9) . . . . ?
C11 P5 C73 C78 -133.3(4) . . . . ?
C79 P5 C73 C78 114.5(4) . . . . ?
S5 P5 C73 C78 -5.5(4) . . . . ?
C11 P5 C73 C74 44.3(5) . . . . ?
C79 P5 C73 C74 -67.9(5) . . . . ?
S5 P5 C73 C74 172.1(4) . . . . ?
C78 C73 C74 C75 -0.4(8) . . . . ?
P5 C73 C74 C75 -178.0(4) . . . . ?
C73 C74 C75 C76 0.7(9) . . . . ?
C74 C75 C76 C77 -1.4(9) . . . . ?
C75 C76 C77 C78 1.7(9) . . . . ?
C74 C73 C78 C77 0.8(8) . . . . ?
P5 C73 C78 C77 178.4(4) . . . . ?
C76 C77 C78 C73 -1.4(8) . . . . ?
C11 P5 C79 C80 142.3(4) . . . . ?
C73 P5 C79 C80 -108.1(4) . . . . ?
S5 P5 C79 C80 11.7(4) . . . . ?
C11 P5 C79 C84 -36.2(4) . . . . ?
C73 P5 C79 C84 73.4(4) . . . . ?
S5 P5 C79 C84 -166.7(3) . . . . ?
C84 C79 C80 C81 0.7(7) . . . . ?
P5 C79 C80 C81 -177.8(4) . . . . ?
C79 C80 C81 C82 -1.2(9) . . . . ?
C80 C81 C82 C83 1.2(9) . . . . ?
C81 C82 C83 C84 -0.9(9) . . . . ?
C80 C79 C84 C83 -0.3(8) . . . . ?
P5 C79 C84 C83 178.2(4) . . . . ?
C82 C83 C84 C79 0.4(8) . . . . ?
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
-10.7655 -5.4710 10.8011 -0.1591 -0.6672 -0.7277
13.9789 1.1142 4.9378 -0.4960 -0.2708 0.8250
6.3863 -12.7117 -5.5720 0.7497 -0.4581 0.4775
-13.7413 -7.2163 0.6984 0.4728 -0.2905 -0.8319
-11.9652 -5.9124 -6.0482 0.7340 0.0575 -0.6767
-12.7436 -1.5345 -6.9123 0.5974 0.3258 -0.7327
-11.3326 2.4402 11.5368 -0.5346 -0.2896 -0.7940
-9.6337 4.2783 -9.6538 0.4391 0.7188 -0.5391
9.0659 -9.5081 -8.7497 0.7337 -0.1763 0.6562
-9.1796 9.4432 8.7253 -0.7280 0.1750 -0.6629
2.1886 -8.5790 -12.1886 0.9644 0.0768 0.2529
-6.0850 -13.2323 4.3062 0.4450 -0.8177 -0.3651
-4.8835 13.9010 -1.7591 -0.4500 0.8280 -0.3345
-14.9891 4.6334 2.6898 -0.1292 0.2393 -0.9623
4.9263 2.8416 13.1222 -0.8608 -0.4684 0.1991
14.7447 -4.1571 1.3599 -0.0942 -0.3902 0.9159
15.6030 -1.8823 -3.4254 0.0377 -0.0710 0.9968
7.6508 6.9738 -11.9545 0.1957 0.8195 0.5386
-0.9708 -14.4881 -2.8803 0.7937 -0.6082 0.0082
10.4872 10.5487 -4.8149 -0.3635 0.6674 0.6500
