#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:57:11 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261596 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/19/7241922.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_7241922
loop_
_publ_author_name
'Li, Shuyu'
'Wang, Ting'
'Huang, Xin'
'Zhou, Lina'
'Chen, Mingyu'
'Liu, Wanying'
'Zhang, Xiunan'
'Dong, Yuyuan'
'Hao, Hongxun'
_publ_section_title
;
 The role of water in the formation of crystal structures: a case study of
 valnemulin hydrochloride
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              47
_journal_page_last               55
_journal_paper_doi               10.1039/D0CE01459A
_journal_volume                  23
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C31 H53 N2 O5 S, Cl, 2(H2 O)'
_chemical_formula_sum            'C31 H57 Cl N2 O7 S'
_chemical_formula_weight         637.29
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-04-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-21 deposited with the CCDC.	2020-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                105.9470(10)
_cell_angle_beta                 93.0280(10)
_cell_angle_gamma                108.1380(10)
_cell_formula_units_Z            3
_cell_length_a                   9.60590(10)
_cell_length_b                   15.35080(10)
_cell_length_c                   19.7270(2)
_cell_measurement_reflns_used    66284
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      76.2660
_cell_measurement_theta_min      2.3680
_cell_volume                     2627.33(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      160.00(10)
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00  27.00   0.50    0.05    --  -46.12  94.00  81.00  210
  2  ω    -26.00  78.00   0.50    0.05    --   46.12 -94.00 -29.00  208
  3  ω   -173.00 -84.00   0.50    0.20    -- -100.00 -94.00 -29.00  178
  4  ω   -109.00 -27.00   0.50    0.20    -- -100.00  94.00  81.00  164
  5  ω     78.00 178.00   0.50    0.20    --  107.31  94.00  81.00  200
  6  ω    -24.00   3.00   0.50    0.05    --   12.00 102.00 152.36   54
  7  ω    -19.00   8.00   0.50    0.05    --   16.00 100.00-152.75   54
  8  ω    -12.00  30.00   0.50    0.05    --   20.00  94.00  79.37   84
  9  ω      5.00  36.00   0.50    0.05    --   36.00  92.00 -61.41   62
 10  ω      8.00  39.00   0.50    0.05    --   36.00  87.00 129.42   62
 11  ω     10.00  39.00   0.50    0.05    --   40.00  91.00-152.45   58
 12  ω    -95.00 -20.00   0.50    0.05    --  -46.12 125.00  60.00  150
 13  ω     31.00 122.00   0.50    0.05    --   46.12  19.00  60.00  182
 14  ω     23.00 118.00   0.50    0.05    --   46.12  77.00  60.00  190
 15  ω     23.00 121.00   0.50    0.05    --   48.00  81.00 128.28  196
 16  ω     22.00 121.00   0.50    0.05    --   48.00  83.00 -55.08  198
 17  ω     25.00 125.00   0.50    0.05    --   52.00  84.00 -26.19  200
 18  ω     25.00 125.00   0.50    0.05    --   52.00  84.00 -87.96  200
 19  ω   -128.00 -29.00   0.50    0.05    --  -56.00 -83.00  44.38  198
 20  ω     29.00 129.00   0.50    0.05    --   56.00  84.00  46.57  200
 21  ω     31.00 129.00   0.50    0.05    --   56.00  79.00 150.74  196
 22  ω   -132.00 -33.00   0.50    0.05    --  -60.00 -83.00 176.83  198
 23  ω   -132.00 -33.00   0.50    0.05    --  -60.00 -84.00-129.03  198
 24  ω     38.00 137.00   0.50    0.05    --   64.00  83.00-146.32  198
 25  ω     39.00 137.00   0.50    0.05    --   64.00  80.00 158.88  196
 26  ω     39.00 137.00   0.50    0.05    --   64.00  79.00 -31.00  196
 27  ω   -140.00 -41.00   0.50    0.05    --  -68.00 -83.00  16.92  198
 28  ω    -81.00 -43.00   0.50    0.05    --  -68.00 -81.00  59.67   76
 29  ω    -73.00 -42.00   0.50    0.05    --  -68.00 -81.00 117.19   62
 30  ω   -136.00-110.00   0.50    0.05    --  -68.00 -81.00 117.19   52
 31  ω    -75.00 -44.00   0.50    0.05    --  -68.00 -76.00  77.46   62
 32  ω    -66.00 -41.00   0.50    0.05    --  -68.00 -83.00  -4.64   50
 33  ω     43.00  68.00   0.50    0.05    --   68.00  79.00-118.08   50
 34  ω    -82.00 -45.00   0.50    0.05    --  -72.00 -83.00-173.09   74
 35  ω   -144.00-119.00   0.50    0.05    --  -72.00 -83.00-173.09   50
 36  ω    -77.00 -45.00   0.50    0.05    --  -72.00 -83.00 -55.92   64
 37  ω    -85.00 -53.00   0.50    0.20    --  -76.00 -75.00  34.97   64
 38  ω    -75.00 -49.00   0.50    0.20    --  -76.00 -83.00 -27.45   52
 39  ω    -84.00 -57.00   0.50    0.20    --  -80.00 -75.00-125.70   54
 40  ω    -80.00 -54.00   0.50    0.20    --  -80.00 -82.00  14.20   52
 41  ω    -80.00 -54.00   0.50    0.20    --  -80.00 -81.00 -73.19   52
 42  ω    -87.00 -57.00   0.50    0.20    --  -80.00 -82.00-140.05   60
 43  ω    -86.00 -53.00   0.50    0.20    --  -80.00 -83.00 -89.39   66
 44  ω    -81.00 -55.00   0.50    0.20    --  -80.00 -83.00-178.60   52
 45  ω   -148.00-122.00   0.50    0.20    --  -80.00 -83.00-178.60   52
 46  ω    -94.00 -61.00   0.50    0.20    --  -84.00 -74.00-174.00   66
 47  ω    -91.00 -61.00   0.50    0.20    --  -84.00 -74.00 125.06   60
 48  ω    -87.00 -62.00   0.50    0.20    --  -84.00 -73.00  65.50   50
 49  ω   -101.00 -58.00   0.50    0.20    --  -84.00 -81.00 165.46   86
 50  ω    -96.00 -57.00   0.50    0.20    --  -84.00 -84.00 -11.52   78
 51  ω    -91.00 -65.00   0.50    0.20    --  -88.00 -74.00 -58.82   52
 52  ω   -158.00-108.00   0.50    0.20    --  -88.00 -74.00 -58.82  100
 53  ω    -95.00 -70.00   0.50    0.20    --  -88.00 -63.00  32.85   50
 54  ω    -89.00 -63.00   0.50    0.20    --  -88.00 -79.00 121.89   52
 55  ω    -91.00 -64.00   0.50    0.20    --  -88.00 -76.00 -38.43   54
 56  ω   -157.00-101.00   0.50    0.20    --  -88.00 -79.00 121.89  112
 57  ω    -93.00 -65.00   0.50    0.20    --  -88.00 -75.00  87.22   56
 58  ω   -101.00 -65.00   0.50    0.20    --  -88.00 -74.00 103.11   72
 59  ω    -91.00 -65.00   0.50    0.20    --  -88.00 -74.00  27.70   52
 60  ω   -107.00 -75.00   0.50    0.20    --  -92.00 -60.00-167.67   64
 61  ω   -111.00 -72.00   0.50    0.20    --  -92.00 -68.00 -97.25   78
 62  ω   -141.00-116.00   0.50    0.20    --  -92.00 -68.00 -97.25   50
 63  ω   -169.00 -72.00   0.50    0.20    --  -96.00 -78.00 -36.49  194
 64  ω    -97.00 -72.00   0.50    0.20    --  -96.00 -76.00 -31.91   50
 65  ω   -133.00-107.00   0.50    0.20    --  -96.00 -76.00 -31.91   52
 66  ω   -168.00 -72.00   0.50    0.20    --  -96.00 -76.00   1.09  192
 67  ω   -168.00 -73.00   0.50    0.20    --  -96.00 -75.00  76.81  190
 68  ω   -167.00 -72.00   0.50    0.20    --  -96.00 -78.00-105.64  190
 69  ω   -159.00 -78.00   0.50    0.20    -- -100.00 -72.00  32.81  162
 70  ω   -165.00 -77.00   0.50    0.20    -- -100.00 -76.00-127.03  176
 71  ω   -101.00 -76.00   0.50    0.20    -- -100.00 -76.00-165.27   50
 72  ω   -171.00-119.00   0.50    0.20    -- -100.00 -76.00-165.27  104
 73  ω   -117.00 -82.00   0.50    0.20    -- -100.00 125.00 150.00   70
 74  ω   -104.00 -78.00   0.50    0.20    -- -100.00 -72.00 -70.01   52
 75  ω   -172.00-108.00   0.50    0.20    -- -100.00 -72.00 -70.01  128
 76  ω   -172.00 -79.00   0.50    0.20    -- -100.00 -71.00 161.78  186
 77  ω   -118.00 -82.00   0.50    0.20    -- -100.00 -65.00 113.71   72
 78  ω   -173.00-133.00   0.50    0.20    -- -100.00 -65.00 113.71   80
 79  ω   -173.00 -75.00   0.50    0.20    -- -100.00 -80.00  23.82  196
 80  ω   -142.00 -76.00   0.50    0.20    -- -100.00 -76.00  65.85  132
 81  ω   -172.00 -76.00   0.50    0.20    -- -100.00 -77.00-180.00  192
 82  ω     36.00 107.00   0.50    0.20    --  107.31 -94.00   0.00  142
 83  ω     55.00 125.00   0.50    0.20    --  107.31 -61.00 -30.00  140
 84  ω     35.00 131.00   0.50    0.20    --  107.31 -77.00-150.00  192
 85  ω     35.00 108.00   0.50    0.20    --  107.31 -94.00 150.00  146
 86  ω     47.00 115.00   0.50    0.20    --  107.31 -61.00-150.00  136
 87  ω     75.00 117.00   0.50    0.20    --  107.31-125.00 120.00   84
 88  ω     35.00 110.00   0.50    0.20    --  107.31 -61.00 120.00  150
 89  ω     63.00 107.00   0.50    0.20    --  107.31 -94.00 -29.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            89550
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.546
_diffrn_reflns_theta_min         2.357
_exptl_absorpt_coefficient_mu    1.885
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       needle
_exptl_crystal_F_000             1038
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.035
_refine_diff_density_min         -1.163
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.020(19)
_refine_ls_extinction_coef       0.0058(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1259
_refine_ls_number_reflns         19844
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0745
_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)+(0.1752P)²+1.1472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2107
_refine_ls_wR_factor_ref         0.2253
_reflns_Friedel_coverage         0.869
_reflns_Friedel_fraction_full    0.934
_reflns_Friedel_fraction_max     0.826
_reflns_number_gt                18462
_reflns_number_total             19844
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01459a2.cif
_cod_data_source_block           030824_lpy_ra
_cod_depositor_comments          'Adding full bibliography for 7241922.cif.'
_cod_database_code               7241922
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.912
_shelx_estimated_absorpt_t_min   0.834
_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, All N(H) groups,
  All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C80-C81
 1.45 with sigma of 0.01
 C4BA-C3BA
 1.45 with sigma of 0.01
 C71A-C70A \\sim C71-C70
 with sigma of 0.04
 C68-C70A \\sim C68-C70
 with sigma of 0.04
 S2-C71A \\sim S2-C71
 with sigma of 0.04
 S2-C70A \\sim S2-C70
 with sigma of 0.04
 C68-C71A \\sim C68-C71
 with sigma of 0.04
 C66A-C63A \\sim C66-C63
 with sigma of 0.04
 C67-C65A \\sim C67-C65
 with sigma of 0.04
 C67-C66A \\sim C67-C66
 with sigma of 0.02
 C66A-C65A \\sim C66-C65
 with sigma of 0.02
 C66A-C64A \\sim C66-C64
 with sigma of 0.04
 C64A-C65A \\sim C64-C65
 with sigma of 0.02
 C65A-C63A \\sim C65-C63
 with sigma of 0.02
 C64A-C63A \\sim C64-C63
 with sigma of 0.04
 S2-C69A \\sim S2-C69
 with sigma of 0.02
 C68-C69A \\sim C68-C69
 with sigma of 0.02
 C69A-C71A \\sim C69-C71
 with sigma of 0.02
 C69A-C70A \\sim C69-C70
 with sigma of 0.02
 N4A-C66A \\sim N4-C66
 with sigma of 0.02
 C67-N4A \\sim C67-N4
 with sigma of 0.04
 N4A-C65A \\sim N4-C65
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(O21A) = Uanis(O21)
4. Others
 Sof(H68C)=Sof(H68D)=Sof(C69)=Sof(C71)=Sof(H71D)=Sof(H71E)=Sof(H71F)=Sof(C70)=
 Sof(H70D)=Sof(H70E)=Sof(H70F)=1-FVAR(1)
 Sof(H68A)=Sof(H68B)=Sof(C69A)=Sof(C71A)=Sof(H71A)=Sof(H71B)=Sof(H71C)=
 Sof(C70A)=Sof(H70A)=Sof(H70B)=Sof(H70C)=FVAR(1)
 Sof(C66)=Sof(H66)=Sof(C65)=Sof(H65)=Sof(C64)=Sof(H64D)=Sof(H64E)=Sof(H64F)=
 Sof(C63)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(N4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=1-
 FVAR(2)
 Sof(N4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=Sof(C66A)=Sof(H66A)=Sof(C64A)=
 Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C65A)=Sof(H65A)=Sof(C63A)=Sof(H63A)=
 Sof(H63B)=Sof(H63C)=FVAR(2)
 Sof(O16A)=Sof(H16C)=Sof(H16D)=1-FVAR(3)
 Sof(O16)=Sof(H16A)=Sof(H16B)=FVAR(3)
 Sof(O21)=Sof(H21C)=Sof(H21D)=1-FVAR(4)
 Sof(O21A)=Sof(H21A)=Sof(H21B)=FVAR(4)
 Fixed X: O21A(0.205009) O19(0.278049) H19A(0.245509) H19B(0.253361)
 O16(0.466109) O16A(0.54529) H16C(0.59635) H16D(0.46372) O21(0.07026)
 H21C(0.06055) H21D(0.153201)
 Fixed Y: O21A(0.20476) O19(0.360841) H19A(0.38404) H19B(0.301021)
 O16(0.28094) O16A(0.26523) H16C(0.242129) H16D(0.25386) O21(0.17593)
 H21C(0.124721) H21D(0.21548)
 Fixed Z: O21A(0.473459) O19(0.6274) H19A(0.664981) H19B(0.62267) O16(0.53206)
 O16A(0.53186) H16C(0.55371) H16D(0.54823) O21(0.491469) H21C(0.45817)
 H21D(0.488999)
5.a Free rotating group:
 O20(H20A,H20B), O21A(H21A,H21B), O17(H17A,H17B), O18(H18A,H18B), O16(H16A,H16B)
5.b Ternary CH refined with riding coordinates:
 C2DA(H2DA), C9AA(H9AA), C87(H87), C3AA(H3AA), C5AA(H5AA), C46(H46),
 C0DA(H0DA), C54(H54), C1AA(H1AA), C43(H43), C91(H91), C49(H49), C0AA(H0AA),
 C74(H74), C33(H33), C93(H93), C35(H35), C47(H47), C83(H83), C66A(H66A),
 C65A(H65A), C66(H66), C65(H65)
5.c Secondary CH2 refined with riding coordinates:
 C2CA(H2CA,H2CB), C0BA(H0BA,H0BB), C37(H37A,H37B), C44(H44A,H44B), C6AA(H6AA,
 H6AB), C77(H77A,H77B), C56(H56A,H56B), C7AA(H7AA,H7AB), C41(H41A,H41B),
 C0CA(H0CA,H0CB), C85(H85A,H85B), C90(H90A,H90B), C52(H52A,H52B), C84(H84A,
 H84B), C55(H55A,H55B), C8BA(H8BA,H8BB), C51(H51A,H51B), C68(H68A,H68B),
 C68(H68C,H68D), C7BA(H7BA,H7BB), C89(H89A,H89B), C72(H72A,H72B)
5.d Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5), N3(H3), C3BA(H3BA), C61(H61), C80(H80)
5.e X=CH2 refined with riding coordinates:
 C62(H62A,H62B), C4BA(H4BA,H4BB), C81(H81A,H81B)
5.f Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N6(H6A,H6B,H6C), C5BA(H5BA,H5BB,H5BC), C1DA(H1DA,H1DB,H1DC),
 C59(H59A,H59B,H59C), C8AA(H8AA,H8AB,H8AC), C39(H39A,H39B,H39C), C7CA(H7CA,H7CB,
 H7CC), C34(H34A,H34B,H34C), C2BA(H2BA,H2BB,H2BC), C40(H40A,H40B,H40C),
 C58(H58A,H58B,H58C), C79(H79A,H79B,H79C), C76(H76A,H76B,H76C), C8CA(H8CA,H8CB,
 H8CC), C57(H57A,H57B,H57C), C9BA(H9BA,H9BB,H9BC), C32(H32A,H32B,H32C),
 N4A(H4AA,H4AB,H4AC), C92(H92A,H92B,H92C), C60(H60A,H60B,H60C), C64A(H64A,H64B,
 H64C), C9CA(H9CA,H9CB,H9CC), C63A(H63A,H63B,H63C), C82(H82A,H82B,H82C),
 C71A(H71A,H71B,H71C), C70A(H70A,H70B,H70C), C71(H71D,H71E,H71F), C70(H70D,H70E,
 H70F), C64(H64D,H64E,H64F), C63(H63D,H63E,H63F), N4(H4A,H4B,H4C)
5.g Idealised tetrahedral OH refined as rotating group:
 O11(H11), O7(H7), O2(H2A)
;
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S3 S -0.0137(4) -0.4294(2) -0.06365(19) 0.0350(3) Uani 1 1 d . . . . .
S1 S -0.2636(4) -0.1794(2) 0.68585(19) 0.0384(3) Uani 1 1 d . . . . .
S2 S -0.1342(5) 0.2354(3) 0.1964(2) 0.0655(6) Uani 1 1 d D . . . .
Cl1 Cl -0.0360(5) 0.4889(3) 0.5582(2) 0.0824(7) Uani 1 1 d . . . . .
O13 O -0.1731(6) -0.3184(4) 0.0344(3) 0.0325(7) Uani 1 1 d . . . . .
O15 O -0.1471(6) -0.4172(4) -0.2509(3) 0.0383(8) Uani 1 1 d . . . . .
O3 O -0.0729(6) -0.1704(4) 0.5790(3) 0.0394(9) Uani 1 1 d . . . . .
O1 O -0.1698(6) -0.1268(4) 0.3231(3) 0.0478(10) Uani 1 1 d . . . . .
O20 O 0.1813(6) -0.3327(4) -0.3112(3) 0.0470(10) Uani 1 1 d . . . . .
H20A H 0.140305 -0.302984 -0.280017 0.071 Uiso 1 1 d G . . . .
H20B H 0.109813 -0.380257 -0.338165 0.071 Uiso 1 1 d G . . . .
O8 O 0.0832(8) 0.1488(4) 0.1058(3) 0.0558(12) Uani 1 1 d . . . . .
O5 O -0.4276(7) -0.4434(4) 0.6021(3) 0.0515(11) Uani 1 1 d . . . . .
O14 O -0.3114(7) -0.3227(5) -0.0625(3) 0.0544(12) Uani 1 1 d . . . . .
O4 O 0.0999(6) -0.2069(5) 0.6344(4) 0.0551(12) Uani 1 1 d . . . . .
O10 O 0.0248(7) 0.3231(4) 0.3906(3) 0.0508(10) Uani 1 1 d . . . . .
O11 O -0.5257(7) -0.0915(4) 0.1877(3) 0.0533(11) Uani 1 1 d . . . . .
H11 H -0.570311 -0.091426 0.149904 0.080 Uiso 1 1 calc GR . . . .
O7 O 0.0171(7) 0.2089(4) -0.1741(3) 0.0516(11) Uani 1 1 d . . . . .
H7 H -0.034708 0.166668 -0.211327 0.077 Uiso 1 1 calc GR . . . .
O2 O 0.4814(7) 0.0914(5) 0.5217(3) 0.0614(14) Uani 1 1 d . . . . .
H2A H 0.489219 0.145190 0.550185 0.092 Uiso 1 1 calc GR . . . .
N2 N 0.0040(6) -0.4990(4) -0.2303(3) 0.0334(9) Uani 1 1 d . . . . .
H2 H 0.014931 -0.555771 -0.240261 0.040 Uiso 1 1 calc R . . . .
N1 N -0.3026(7) -0.5676(4) -0.3649(3) 0.0419(11) Uani 1 1 d . . . . .
H1A H -0.367010 -0.623857 -0.395023 0.050 Uiso 1 1 calc GR . . . .
H1B H -0.229768 -0.541429 -0.388377 0.050 Uiso 1 1 calc GR . . . .
H1C H -0.351970 -0.525885 -0.348964 0.050 Uiso 1 1 calc GR . . . .
C1CA C -0.1973(8) -0.3228(5) -0.0339(3) 0.0357(11) Uani 1 1 d . . . . .
N5 N -0.5455(6) -0.3588(4) 0.6776(3) 0.0387(10) Uani 1 1 d . . . . .
H5 H -0.625493 -0.342575 0.682271 0.046 Uiso 1 1 calc R . . . .
O6 O 0.2045(9) -0.1285(5) -0.0908(4) 0.0704(15) Uani 1 1 d . . . . .
C2CA C 0.1226(7) -0.4159(5) -0.1841(3) 0.0325(10) Uani 1 1 d . . . . .
H2CA H 0.098183 -0.357255 -0.182264 0.039 Uiso 1 1 calc R . . . .
H2CB H 0.214797 -0.410598 -0.205304 0.039 Uiso 1 1 calc R . . . .
C3DA C -0.1224(7) -0.4931(5) -0.2587(3) 0.0312(10) Uani 1 1 d . . . . .
O12 O -0.3161(11) -0.4293(6) 0.2622(3) 0.087(2) Uani 1 1 d . . . . .
C2DA C -0.2351(7) -0.5869(4) -0.3026(3) 0.0352(11) Uani 1 1 d . . . . .
H2DA H -0.182772 -0.633657 -0.320976 0.042 Uiso 1 1 calc R . . . .
C9AA C -0.2836(7) -0.3013(4) 0.0795(3) 0.0279(9) Uani 1 1 d . . . . .
H9AA H -0.380442 -0.318812 0.048795 0.033 Uiso 1 1 calc R . . . .
C87 C 0.1662(7) 0.0278(5) -0.0741(3) 0.0345(10) Uani 1 1 d . . . . .
H87 H 0.061568 0.014590 -0.094554 0.041 Uiso 1 1 calc R . . . .
C88 C 0.2654(7) 0.1056(5) -0.1043(4) 0.0379(11) Uani 1 1 d . . . . .
C0BA C -0.2254(7) -0.1915(4) 0.1189(3) 0.0309(10) Uani 1 1 d . . . . .
H0BA H -0.143641 -0.162184 0.094937 0.037 Uiso 1 1 calc R . . . .
H0BB H -0.180496 -0.182839 0.167723 0.037 Uiso 1 1 calc R . . . .
N3 N -0.1688(7) 0.3568(4) 0.3473(4) 0.0473(12) Uani 1 1 d . . . . .
H3 H -0.263396 0.349435 0.347244 0.057 Uiso 1 1 calc R . . . .
C38 C -0.3462(7) -0.2148(5) 0.7596(4) 0.0367(11) Uani 1 1 d . . . . .
C3AA C -0.3778(8) -0.3321(5) 0.1920(3) 0.0387(12) Uani 1 1 d . . . . .
H3AA H -0.319147 -0.262389 0.215286 0.046 Uiso 1 1 calc R . . . .
C50 C -0.0394(8) -0.0925(5) 0.3471(3) 0.0379(11) Uani 1 1 d . . . . .
C37 C -0.4307(7) -0.3241(5) 0.7386(4) 0.0392(12) Uani 1 1 d . . . . .
H37A H -0.359125 -0.358669 0.727820 0.047 Uiso 1 1 calc R . . . .
H37B H -0.475876 -0.339279 0.779736 0.047 Uiso 1 1 calc R . . . .
C42 C -0.0260(7) -0.2070(5) 0.6246(4) 0.0384(11) Uani 1 1 d . . . . .
C6CA C 0.1515(7) -0.4185(5) -0.1084(3) 0.0341(10) Uani 1 1 d . . . . .
C5AA C -0.3976(8) -0.4725(5) 0.0871(3) 0.0366(11) Uani 1 1 d . . . . .
H5AA H -0.399533 -0.510168 0.121318 0.044 Uiso 1 1 calc R . . . .
O9 O 0.2178(10) 0.3070(5) 0.1389(4) 0.089(2) Uani 1 1 d . . . . .
C46 C 0.3312(8) 0.0257(5) 0.5128(3) 0.0417(12) Uani 1 1 d . . . . .
H46 H 0.266510 0.053095 0.490074 0.050 Uiso 1 1 calc R . . . .
C4AA C -0.3011(7) -0.3679(4) 0.1279(3) 0.0320(10) Uani 1 1 d . . . . .
C3BA C -0.3956(8) -0.1367(5) 0.0545(4) 0.0392(12) Uani 1 1 d D . . . .
H3BA H -0.439603 -0.199496 0.021517 0.047 Uiso 1 1 calc R . . . .
C0DA C -0.3547(8) -0.6313(5) -0.2613(4) 0.0479(14) Uani 1 1 d . . . . .
H0DA H -0.432804 -0.686195 -0.297404 0.057 Uiso 1 1 calc R . . . .
C54 C -0.0956(7) -0.2570(5) 0.4163(4) 0.0408(12) Uani 1 1 d . . . . .
H54 H -0.157638 -0.265633 0.371089 0.049 Uiso 1 1 calc R . . . .
C44 C 0.1106(8) -0.0218(5) 0.5801(4) 0.0391(11) Uani 1 1 d . . . . .
H44A H 0.087334 -0.015030 0.629203 0.047 Uiso 1 1 calc R . . . .
H44B H 0.063649 0.016888 0.560477 0.047 Uiso 1 1 calc R . . . .
C67 C -0.1045(9) 0.3185(5) 0.3879(4) 0.0449(14) Uani 1 1 d D . . . .
N6 N -0.6957(9) -0.5497(5) 0.5173(4) 0.0556(14) Uani 1 1 d . . . . .
H6A H -0.789078 -0.574960 0.492401 0.067 Uiso 1 1 calc GR . . . .
H6B H -0.689921 -0.579584 0.550748 0.067 Uiso 1 1 calc GR . . . .
H6C H -0.629889 -0.558761 0.486828 0.067 Uiso 1 1 calc GR . . . .
C1AA C -0.5652(7) -0.2659(5) 0.1376(4) 0.0401(12) Uani 1 1 d . . . . .
H1AA H -0.547236 -0.288497 0.087312 0.048 Uiso 1 1 calc R . . . .
C2AA C -0.5423(8) -0.3385(5) 0.1750(4) 0.0434(13) Uani 1 1 d . . . . .
C43 C 0.0351(7) -0.1265(5) 0.5364(3) 0.0349(11) Uani 1 1 d . . . . .
H43 H 0.111003 -0.159037 0.530060 0.042 Uiso 1 1 calc R . . . .
C6AA C -0.5580(8) -0.4820(5) 0.0665(4) 0.0434(13) Uani 1 1 d . . . . .
H6AA H -0.616688 -0.550676 0.042698 0.052 Uiso 1 1 calc R . . . .
H6AB H -0.562001 -0.446323 0.031972 0.052 Uiso 1 1 calc R . . . .
C91 C 0.2169(7) 0.1946(5) -0.0996(3) 0.0350(11) Uani 1 1 d . . . . .
H91 H 0.238619 0.234227 -0.048225 0.042 Uiso 1 1 calc R . . . .
C78 C -0.0450(7) 0.1820(5) -0.0624(4) 0.0442(13) Uani 1 1 d . . . . .
C1BA C -0.3279(7) -0.1297(4) 0.1270(3) 0.0355(11) Uani 1 1 d . . . . .
C77 C -0.0409(7) 0.1216(5) -0.0107(4) 0.0424(13) Uani 1 1 d . . . . .
H77A H -0.108460 0.133920 0.024074 0.051 Uiso 1 1 calc R . . . .
H77B H -0.083155 0.052748 -0.039144 0.051 Uiso 1 1 calc R . . . .
C49 C 0.0355(7) -0.0871(4) 0.4199(3) 0.0315(10) Uani 1 1 d . . . . .
H49 H 0.065766 -0.018470 0.450586 0.038 Uiso 1 1 calc R . . . .
C0AA C -0.4543(7) -0.1627(5) 0.1711(3) 0.0382(12) Uani 1 1 d . . . . .
H0AA H -0.404568 -0.160994 0.217530 0.046 Uiso 1 1 calc R . . . .
C36 C -0.5340(8) -0.4154(5) 0.6136(4) 0.0406(12) Uani 1 1 d . . . . .
C74 C 0.1076(8) 0.1370(5) 0.0314(3) 0.0391(12) Uani 1 1 d . . . . .
H74 H 0.182242 0.197745 0.028845 0.047 Uiso 1 1 calc R . . . .
C56 C 0.1342(7) -0.2130(5) 0.3559(4) 0.0411(12) Uani 1 1 d . . . . .
H56A H 0.075249 -0.225351 0.309441 0.049 Uiso 1 1 calc R . . . .
H56B H 0.224309 -0.229653 0.346218 0.049 Uiso 1 1 calc R . . . .
C61 C 0.3632(8) -0.0252(5) 0.6207(4) 0.0447(13) Uani 1 1 d . . . . .
H61 H 0.319557 -0.093298 0.607914 0.054 Uiso 1 1 calc R . . . .
C53 C -0.0561(7) -0.1491(5) 0.4621(3) 0.0332(10) Uani 1 1 d . . . . .
C48 C 0.1804(7) -0.1055(4) 0.3973(3) 0.0334(10) Uani 1 1 d . . . . .
C75 C 0.1715(8) 0.0536(5) 0.0082(4) 0.0401(12) Uani 1 1 d . . . . .
C5BA C -0.1437(8) -0.3599(5) 0.1572(4) 0.0425(13) Uani 1 1 d . . . . .
H5BA H -0.090389 -0.376716 0.117349 0.064 Uiso 1 1 calc GR . . . .
H5BB H -0.150735 -0.404161 0.185475 0.064 Uiso 1 1 calc GR . . . .
H5BC H -0.090098 -0.293757 0.187382 0.064 Uiso 1 1 calc GR . . . .
C86 C 0.2059(8) -0.0613(5) -0.1121(4) 0.0461(13) Uani 1 1 d . . . . .
C1DA C -0.2945(9) -0.6734(6) -0.2108(5) 0.0543(16) Uani 1 1 d . . . . .
H1DA H -0.236922 -0.711661 -0.235427 0.081 Uiso 1 1 calc GR . . . .
H1DB H -0.376835 -0.714678 -0.194377 0.081 Uiso 1 1 calc GR . . . .
H1DC H -0.230447 -0.621195 -0.169722 0.081 Uiso 1 1 calc GR . . . .
C59 C 0.4528(8) -0.0834(6) 0.4313(4) 0.0468(14) Uani 1 1 d . . . . .
H59A H 0.488237 -0.036311 0.405678 0.070 Uiso 1 1 calc GR . . . .
H59B H 0.432342 -0.148498 0.398825 0.070 Uiso 1 1 calc GR . . . .
H59C H 0.528903 -0.070809 0.471303 0.070 Uiso 1 1 calc GR . . . .
C8AA C -0.3412(9) -0.5227(5) 0.0217(4) 0.0445(13) Uani 1 1 d . . . . .
H8AA H -0.376071 -0.508323 -0.020123 0.067 Uiso 1 1 calc GR . . . .
H8AB H -0.378854 -0.592472 0.013514 0.067 Uiso 1 1 calc GR . . . .
H8AC H -0.232642 -0.499613 0.029958 0.067 Uiso 1 1 calc GR . . . .
C33 C -0.6179(8) -0.3889(5) 0.4994(4) 0.0458(14) Uani 1 1 d . . . . .
H33 H -0.521989 -0.393834 0.484560 0.055 Uiso 1 1 calc R . . . .
C93 C 0.0460(8) 0.1635(5) -0.1232(4) 0.0401(12) Uani 1 1 d . . . . .
H93 H 0.009241 0.092480 -0.147924 0.048 Uiso 1 1 calc R . . . .
C7AA C -0.6278(9) -0.4433(6) 0.1310(4) 0.0522(15) Uani 1 1 d . . . . .
H7AA H -0.635090 -0.484464 0.162343 0.063 Uiso 1 1 calc R . . . .
H7AB H -0.729805 -0.448432 0.114035 0.063 Uiso 1 1 calc R . . . .
C35 C -0.6597(8) -0.4439(5) 0.5532(4) 0.0422(12) Uani 1 1 d . . . . .
H35 H -0.748106 -0.432396 0.573281 0.051 Uiso 1 1 calc R . . . .
C41 C -0.1434(8) -0.2501(6) 0.6648(4) 0.0459(14) Uani 1 1 d . . . . .
H41A H -0.095914 -0.253116 0.709414 0.055 Uiso 1 1 calc R . . . .
H41B H -0.202984 -0.316603 0.635568 0.055 Uiso 1 1 calc R . . . .
C47 C 0.3091(7) -0.0749(5) 0.4601(3) 0.0337(10) Uani 1 1 d . . . . .
H47 H 0.279133 -0.122194 0.487302 0.040 Uiso 1 1 calc R . . . .
C0CA C -0.0641(8) -0.3271(5) -0.0709(4) 0.0406(12) Uani 1 1 d . . . . .
H0CA H 0.020548 -0.266844 -0.048696 0.049 Uiso 1 1 calc R . . . .
H0CB H -0.087555 -0.333194 -0.121770 0.049 Uiso 1 1 calc R . . . .
C39 C -0.2295(9) -0.1860(6) 0.8254(4) 0.0539(16) Uani 1 1 d . . . . .
H39A H -0.152243 -0.213918 0.812203 0.081 Uiso 1 1 calc GR . . . .
H39B H -0.276803 -0.210017 0.862596 0.081 Uiso 1 1 calc GR . . . .
H39C H -0.185133 -0.115647 0.843362 0.081 Uiso 1 1 calc GR . . . .
C85 C 0.4245(8) 0.1373(6) -0.0643(5) 0.0539(16) Uani 1 1 d . . . . .
H85A H 0.464577 0.084388 -0.081638 0.065 Uiso 1 1 calc R . . . .
H85B H 0.487287 0.193628 -0.076731 0.065 Uiso 1 1 calc R . . . .
C6BA C -0.3871(12) -0.3811(6) 0.2505(4) 0.061(2) Uani 1 1 d . . . . .
C80 C 0.0093(9) 0.2865(6) -0.0189(4) 0.0519(15) Uani 1 1 d D . . . .
H80 H 0.101896 0.310444 0.011361 0.062 Uiso 1 1 calc R . . . .
C45 C 0.2827(8) 0.0257(5) 0.5860(3) 0.0407(12) Uani 1 1 d . . . . .
C90 C 0.2582(9) 0.0476(6) -0.1825(4) 0.0522(15) Uani 1 1 d . . . . .
H90A H 0.169850 0.045045 -0.212224 0.063 Uiso 1 1 calc R . . . .
H90B H 0.347716 0.077797 -0.201629 0.063 Uiso 1 1 calc R . . . .
C52 C 0.2259(8) -0.0446(5) 0.3462(4) 0.0441(13) Uani 1 1 d . . . . .
H52A H 0.285359 0.022921 0.373307 0.053 Uiso 1 1 calc R . . . .
H52B H 0.284746 -0.071348 0.311892 0.053 Uiso 1 1 calc R . . . .
C7CA C 0.1879(8) -0.5082(5) -0.1068(4) 0.0436(13) Uani 1 1 d . . . . .
H7CA H 0.209696 -0.506240 -0.057220 0.065 Uiso 1 1 calc GR . . . .
H7CB H 0.274495 -0.509797 -0.130640 0.065 Uiso 1 1 calc GR . . . .
H7CC H 0.102979 -0.565928 -0.131605 0.065 Uiso 1 1 calc GR . . . .
C84 C 0.4373(8) 0.1632(6) 0.0158(5) 0.0557(17) Uani 1 1 d . . . . .
H84A H 0.411196 0.222071 0.034115 0.067 Uiso 1 1 calc R . . . .
H84B H 0.541561 0.178195 0.036065 0.067 Uiso 1 1 calc R . . . .
C55 C 0.0439(8) -0.2781(5) 0.3950(4) 0.0432(13) Uani 1 1 d . . . . .
H55A H 0.107398 -0.271688 0.438561 0.052 Uiso 1 1 calc R . . . .
H55B H 0.014751 -0.345765 0.364181 0.052 Uiso 1 1 calc R . . . .
C34 C -0.7364(9) -0.4306(6) 0.4330(4) 0.0549(16) Uani 1 1 d . . . . .
H34A H -0.736702 -0.494710 0.406077 0.082 Uiso 1 1 calc GR . . . .
H34B H -0.714261 -0.388192 0.402962 0.082 Uiso 1 1 calc GR . . . .
H34C H -0.833838 -0.435658 0.447534 0.082 Uiso 1 1 calc GR . . . .
C2BA C -0.2272(8) -0.0274(5) 0.1686(4) 0.0452(13) Uani 1 1 d . . . . .
H2BA H -0.183126 -0.027009 0.214731 0.068 Uiso 1 1 calc GR . . . .
H2BB H -0.285543 0.015711 0.176521 0.068 Uiso 1 1 calc GR . . . .
H2BC H -0.148367 -0.005411 0.141378 0.068 Uiso 1 1 calc GR . . . .
C8BA C -0.5879(10) -0.3185(6) 0.2510(4) 0.0585(17) Uani 1 1 d . . . . .
H8BA H -0.561939 -0.248443 0.274175 0.070 Uiso 1 1 calc R . . . .
H8BB H -0.695958 -0.349815 0.248069 0.070 Uiso 1 1 calc R . . . .
C40 C -0.4549(9) -0.1588(6) 0.7766(4) 0.0501(14) Uani 1 1 d . . . . .
H40A H -0.401729 -0.089952 0.785723 0.075 Uiso 1 1 calc GR . . . .
H40B H -0.497785 -0.169133 0.818931 0.075 Uiso 1 1 calc GR . . . .
H40C H -0.534181 -0.181807 0.735964 0.075 Uiso 1 1 calc GR . . . .
C58 C -0.1970(8) -0.1222(6) 0.4739(4) 0.0508(15) Uani 1 1 d . . . . .
H58A H -0.264870 -0.147588 0.428740 0.076 Uiso 1 1 calc GR . . . .
H58B H -0.169674 -0.051952 0.491208 0.076 Uiso 1 1 calc GR . . . .
H58C H -0.245728 -0.149976 0.509220 0.076 Uiso 1 1 calc GR . . . .
C83 C 0.3373(9) 0.0830(6) 0.0415(4) 0.0511(15) Uani 1 1 d . . . . .
H83 H 0.367451 0.025368 0.021911 0.061 Uiso 1 1 calc R . . . .
C79 C -0.2084(9) 0.1459(8) -0.0962(6) 0.066(2) Uani 1 1 d . . . . .
H79A H -0.237236 0.078197 -0.125172 0.099 Uiso 1 1 calc GR . . . .
H79B H -0.221792 0.184576 -0.126427 0.099 Uiso 1 1 calc GR . . . .
H79C H -0.270524 0.151739 -0.058470 0.099 Uiso 1 1 calc GR . . . .
C76 C 0.0744(10) -0.0339(6) 0.0274(4) 0.0563(16) Uani 1 1 d . . . . .
H76A H -0.023917 -0.059297 -0.001537 0.084 Uiso 1 1 calc GR . . . .
H76B H 0.064581 -0.014486 0.078028 0.084 Uiso 1 1 calc GR . . . .
H76C H 0.120489 -0.083856 0.017833 0.084 Uiso 1 1 calc GR . . . .
C8CA C 0.2799(8) -0.3276(5) -0.0673(4) 0.0455(13) Uani 1 1 d . . . . .
H8CA H 0.254157 -0.270764 -0.067756 0.068 Uiso 1 1 calc GR . . . .
H8CB H 0.368691 -0.326420 -0.089795 0.068 Uiso 1 1 calc GR . . . .
H8CC H 0.299239 -0.327168 -0.017897 0.068 Uiso 1 1 calc GR . . . .
C51 C 0.0793(9) -0.0500(6) 0.3074(4) 0.0519(15) Uani 1 1 d . . . . .
H51A H 0.081346 0.015062 0.307874 0.062 Uiso 1 1 calc R . . . .
H51B H 0.061584 -0.091244 0.257230 0.062 Uiso 1 1 calc R . . . .
C62 C 0.4867(10) 0.0141(8) 0.6666(5) 0.068(2) Uani 1 1 d . . . . .
H62A H 0.535283 0.081871 0.681379 0.082 Uiso 1 1 calc R . . . .
H62B H 0.527281 -0.025368 0.685005 0.082 Uiso 1 1 calc R . . . .
C68 C -0.0867(11) 0.4097(5) 0.3039(4) 0.0576(18) Uani 1 1 d D . . . .
H68A H 0.018094 0.413235 0.309554 0.069 Uiso 0.50(4) 1 calc R . P A 1
H68B H -0.090053 0.476019 0.317203 0.069 Uiso 0.50(4) 1 calc R . P A 1
H68C H 0.019653 0.428469 0.322389 0.069 Uiso 0.50(4) 1 calc R . P A 2
H68D H -0.109759 0.470069 0.312893 0.069 Uiso 0.50(4) 1 calc R . P A 2
C57 C -0.1836(10) -0.3325(6) 0.4476(5) 0.0617(18) Uani 1 1 d . . . . .
H57A H -0.118846 -0.337979 0.485099 0.093 Uiso 1 1 calc GR . . . .
H57B H -0.224393 -0.394599 0.410047 0.093 Uiso 1 1 calc GR . . . .
H57C H -0.264816 -0.313815 0.467931 0.093 Uiso 1 1 calc GR . . . .
C9BA C -0.7275(8) -0.2685(7) 0.1339(5) 0.0600(19) Uani 1 1 d . . . . .
H9BA H -0.794286 -0.335530 0.115760 0.090 Uiso 1 1 calc GR . . . .
H9BB H -0.745329 -0.233054 0.101858 0.090 Uiso 1 1 calc GR . . . .
H9BC H -0.745850 -0.238658 0.181666 0.090 Uiso 1 1 calc GR . . . .
C32 C -0.5974(10) -0.2820(6) 0.5343(5) 0.061(2) Uani 1 1 d . . . . .
H32A H -0.684302 -0.276867 0.556792 0.092 Uiso 1 1 calc GR . . . .
H32B H -0.586253 -0.249050 0.497821 0.092 Uiso 1 1 calc GR . . . .
H32C H -0.508626 -0.252051 0.570546 0.092 Uiso 1 1 calc GR . . . .
N4A N -0.079(3) 0.2701(10) 0.4964(6) 0.038(4) Uani 0.53(5) 1 d D . P B 1
H4AA H 0.003692 0.261697 0.479877 0.046 Uiso 0.53(5) 1 calc GR . P B 1
H4AB H -0.120694 0.224334 0.517498 0.046 Uiso 0.53(5) 1 calc GR . P B 1
H4AC H -0.055050 0.329549 0.528888 0.046 Uiso 0.53(5) 1 calc GR . P B 1
C4BA C -0.3999(11) -0.0618(6) 0.0316(5) 0.0624(19) Uani 1 1 d D . . . .
H4BA H -0.357334 0.002337 0.062675 0.075 Uiso 1 1 calc R . . . .
H4BB H -0.445395 -0.073369 -0.015453 0.075 Uiso 1 1 calc R . . . .
C7BA C -0.5029(14) -0.3603(8) 0.2931(5) 0.079(3) Uani 1 1 d . . . . .
H7BA H -0.456708 -0.313455 0.340594 0.094 Uiso 1 1 calc R . . . .
H7BB H -0.570057 -0.420050 0.299589 0.094 Uiso 1 1 calc R . . . .
C73 C 0.1310(13) 0.2388(7) 0.1512(4) 0.071(2) Uani 1 1 d . . . . .
C66A C -0.188(2) 0.2613(10) 0.4355(9) 0.031(4) Uani 0.53(5) 1 d D . P B 1
H66A H -0.261360 0.291692 0.455535 0.037 Uiso 0.53(5) 1 calc R . P B 1
C92 C 0.3060(9) 0.2583(6) -0.1408(5) 0.0541(16) Uani 1 1 d . . . . .
H92A H 0.411623 0.280585 -0.121782 0.081 Uiso 1 1 calc GR . . . .
H92B H 0.273501 0.314012 -0.135638 0.081 Uiso 1 1 calc GR . . . .
H92C H 0.289933 0.221199 -0.191365 0.081 Uiso 1 1 calc GR . . . .
C60 C 0.3175(12) 0.1292(5) 0.6337(4) 0.061(2) Uani 1 1 d . . . . .
H60A H 0.424871 0.162853 0.642382 0.092 Uiso 1 1 calc GR . . . .
H60B H 0.281812 0.128646 0.679297 0.092 Uiso 1 1 calc GR . . . .
H60C H 0.268227 0.162562 0.610174 0.092 Uiso 1 1 calc GR . . . .
C64A C -0.172(3) 0.1008(15) 0.3637(15) 0.055(6) Uani 0.53(5) 1 d D . P B 1
H64A H -0.129402 0.126849 0.326539 0.083 Uiso 0.53(5) 1 calc GR . P B 1
H64B H -0.230106 0.032184 0.342700 0.083 Uiso 0.53(5) 1 calc GR . P B 1
H64C H -0.092959 0.108809 0.400577 0.083 Uiso 0.53(5) 1 calc GR . P B 1
C89 C 0.2491(13) -0.0535(7) -0.1829(5) 0.069(2) Uani 1 1 d . . . . .
H89A H 0.173762 -0.102750 -0.222467 0.083 Uiso 1 1 calc R . . . .
H89B H 0.346048 -0.062495 -0.188327 0.083 Uiso 1 1 calc R . . . .
C65A C -0.273(3) 0.1540(12) 0.3968(11) 0.043(4) Uani 0.53(5) 1 d D . P B 1
H65A H -0.316808 0.124335 0.433320 0.051 Uiso 0.53(5) 1 calc R . P B 1
C9CA C -0.4317(10) -0.5614(7) -0.2232(6) 0.070(2) Uani 1 1 d . . . . .
H9CA H -0.524605 -0.573264 -0.253034 0.104 Uiso 1 1 calc GR . . . .
H9CB H -0.366530 -0.494925 -0.215049 0.104 Uiso 1 1 calc GR . . . .
H9CC H -0.452806 -0.571591 -0.177411 0.104 Uiso 1 1 calc GR . . . .
C72 C 0.0547(13) 0.2432(7) 0.2164(4) 0.072(2) Uani 1 1 d . . . . .
H72A H 0.108738 0.304471 0.254311 0.087 Uiso 1 1 calc R . . . .
H72B H 0.057038 0.189574 0.234591 0.087 Uiso 1 1 calc R . . . .
C69A C -0.163(3) 0.3536(12) 0.2268(10) 0.049(5) Uani 0.50(4) 1 d D . P A 1
C81 C -0.0628(12) 0.3488(7) -0.0193(5) 0.070(2) Uani 1 1 d D . . . .
H81A H -0.155725 0.327731 -0.048783 0.084 Uiso 1 1 calc R . . . .
H81B H -0.020615 0.413976 0.009931 0.084 Uiso 1 1 calc R . . . .
C63A C -0.400(2) 0.1411(14) 0.3416(16) 0.046(5) Uani 0.53(5) 1 d D . P B 1
H63A H -0.476466 0.161253 0.365771 0.070 Uiso 0.53(5) 1 calc GR . P B 1
H63B H -0.442434 0.073144 0.312869 0.070 Uiso 0.53(5) 1 calc GR . P B 1
H63C H -0.363325 0.180463 0.310464 0.070 Uiso 0.53(5) 1 calc GR . P B 1
C82 C 0.3679(12) 0.1089(9) 0.1224(5) 0.077(2) Uani 1 1 d . . . . .
H82A H 0.332140 0.161792 0.144270 0.116 Uiso 1 1 calc GR . . . .
H82B H 0.474770 0.128931 0.137898 0.116 Uiso 1 1 calc GR . . . .
H82C H 0.316515 0.052623 0.137039 0.116 Uiso 1 1 calc GR . . . .
C71A C -0.326(3) 0.3431(13) 0.2119(14) 0.062(5) Uani 0.50(4) 1 d D . P A 1
H71A H -0.362345 0.312664 0.160715 0.092 Uiso 0.50(4) 1 calc GR . P A 1
H71B H -0.336433 0.406941 0.226812 0.092 Uiso 0.50(4) 1 calc GR . P A 1
H71C H -0.384284 0.303153 0.238542 0.092 Uiso 0.50(4) 1 calc GR . P A 1
C70A C -0.073(4) 0.4200(12) 0.1872(10) 0.058(5) Uani 0.50(4) 1 d D . P A 1
H70A H 0.032734 0.431914 0.199659 0.088 Uiso 0.50(4) 1 calc GR . P A 1
H70B H -0.091785 0.481257 0.201109 0.088 Uiso 0.50(4) 1 calc GR . P A 1
H70C H -0.102964 0.389254 0.135689 0.088 Uiso 0.50(4) 1 calc GR . P A 1
Cl2 Cl -0.1986(5) 0.1672(3) 0.6072(2) 0.0701(5) Uani 1 1 d . . . . .
Cl3 Cl 0.5092(6) 0.3691(4) 0.4108(3) 0.1168(11) Uani 1 1 d . . . . .
O21A O 0.205009 0.204760 0.473459 0.0331(10) Uani 0.843(8) 1 d . . P C 1
H21A H 0.125918 0.191733 0.491799 0.050 Uiso 0.843(8) 1 d G . P C 1
H21B H 0.175594 0.196308 0.429999 0.050 Uiso 0.843(8) 1 d G . P C 1
O17 O 0.0720(7) 0.3160(4) -0.2778(3) 0.0523(11) Uani 1 1 d . . . . .
H17A H -0.013169 0.278888 -0.300238 0.078 Uiso 1 1 d G . . . .
H17B H 0.076481 0.304158 -0.238238 0.078 Uiso 1 1 d G . . . .
O18 O -0.1245(11) 0.0579(5) -0.2908(4) 0.094(3) Uani 1 1 d . . . . .
H18A H -0.153888 0.039384 -0.335452 0.141 Uiso 1 1 d G . . . .
H18B H -0.107223 0.010400 -0.282833 0.141 Uiso 1 1 d G . . . .
O19 O 0.278049 0.360841 0.627400 0.101(3) Uani 1 1 d . . . . .
H19A H 0.245509 0.384040 0.664981 0.151 Uiso 1 1 d R . . . .
H19B H 0.253361 0.301021 0.622670 0.151 Uiso 1 1 d R . . . .
C69 C -0.105(3) 0.3649(10) 0.2206(7) 0.040(5) Uani 0.50(4) 1 d D . P A 2
C71 C -0.260(3) 0.3551(11) 0.1869(10) 0.050(6) Uani 0.50(4) 1 d D . P A 2
H71D H -0.274587 0.323446 0.135390 0.075 Uiso 0.50(4) 1 calc GR . P A 2
H71E H -0.268489 0.419237 0.195772 0.075 Uiso 0.50(4) 1 calc GR . P A 2
H71F H -0.336250 0.316518 0.208222 0.075 Uiso 0.50(4) 1 calc GR . P A 2
C70 C 0.011(3) 0.4225(10) 0.1854(7) 0.047(5) Uani 0.50(4) 1 d D . P A 2
H70D H 0.109068 0.421775 0.201764 0.070 Uiso 0.50(4) 1 calc GR . P A 2
H70E H 0.012540 0.489139 0.198451 0.070 Uiso 0.50(4) 1 calc GR . P A 2
H70F H -0.012335 0.393753 0.133518 0.070 Uiso 0.50(4) 1 calc GR . P A 2
C66 C -0.233(3) 0.2649(13) 0.4193(17) 0.046(6) Uani 0.47(5) 1 d D . P B 2
H66 H -0.300448 0.303235 0.430935 0.055 Uiso 0.47(5) 1 calc R . P B 2
C65 C -0.324(4) 0.1601(12) 0.3782(18) 0.058(8) Uani 0.47(5) 1 d D . P B 2
H65 H -0.388887 0.134394 0.411230 0.070 Uiso 0.47(5) 1 calc R . P B 2
C64 C -0.228(5) 0.098(2) 0.359(2) 0.071(9) Uani 0.47(5) 1 d D . P B 2
H64D H -0.213369 0.072396 0.397939 0.106 Uiso 0.47(5) 1 calc GR . P B 2
H64E H -0.131785 0.137108 0.350893 0.106 Uiso 0.47(5) 1 calc GR . P B 2
H64F H -0.276726 0.044788 0.315326 0.106 Uiso 0.47(5) 1 calc GR . P B 2
C63 C -0.426(4) 0.1512(18) 0.314(2) 0.067(8) Uani 0.47(5) 1 d D . P B 2
H63D H -0.486907 0.192016 0.328362 0.101 Uiso 0.47(5) 1 calc GR . P B 2
H63E H -0.490892 0.083974 0.292965 0.101 Uiso 0.47(5) 1 calc GR . P B 2
H63F H -0.367270 0.171784 0.278432 0.101 Uiso 0.47(5) 1 calc GR . P B 2
N4 N -0.151(5) 0.2665(13) 0.4874(12) 0.060(7) Uani 0.47(5) 1 d D . P B 2
H4A H -0.066910 0.253461 0.478432 0.072 Uiso 0.47(5) 1 calc GR . P B 2
H4B H -0.210337 0.221176 0.504857 0.072 Uiso 0.47(5) 1 calc GR . P B 2
H4C H -0.128176 0.325682 0.520127 0.072 Uiso 0.47(5) 1 calc GR . P B 2
O16 O 0.466109 0.280940 0.532060 0.072(4) Uani 0.65(2) 1 d . . P D 1
H16A H 0.493648 0.301995 0.497638 0.108 Uiso 0.65(2) 1 d G . P D 1
H16B H 0.534712 0.261724 0.544143 0.108 Uiso 0.65(2) 1 d G . P D 1
O16A O 0.545290 0.265230 0.531860 0.036(4) Uani 0.35(2) 1 d . . P D 2
H16C H 0.596350 0.242129 0.553710 0.055 Uiso 0.35(2) 1 d R . P D 2
H16D H 0.463720 0.253860 0.548230 0.055 Uiso 0.35(2) 1 d R . P D 2
O21 O 0.070260 0.175930 0.491469 0.0331(10) Uani 0.157(8) 1 d . . P C 2
H21C H 0.060550 0.124721 0.458170 0.050 Uiso 0.157(8) 1 d R . P C 2
H21D H 0.153201 0.215480 0.488999 0.050 Uiso 0.157(8) 1 d R . P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C0CA S3 C6CA 103.0(3) . . ?
C41 S1 C38 103.0(3) . . ?
C72 S2 C69A 113.4(8) . . ?
C72 S2 C69 98.4(9) . . ?
C1CA O13 C9AA 118.3(4) . . ?
C42 O3 C43 117.7(4) . . ?
H20A O20 H20B 104.4 . . ?
C73 O8 C74 117.3(5) . . ?
C0AA O11 H11 109.5 . . ?
C93 O7 H7 109.5 . . ?
C46 O2 H2A 109.5 . . ?
C2CA N2 H2 118.6 . . ?
C3DA N2 H2 118.6 . . ?
C3DA N2 C2CA 122.9(4) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C2DA N1 H1A 109.5 . . ?
C2DA N1 H1B 109.5 . . ?
C2DA N1 H1C 109.5 . . ?
O13 C1CA C0CA 111.9(5) . . ?
O14 C1CA O13 123.8(5) . . ?
O14 C1CA C0CA 124.3(5) . . ?
C37 N5 H5 118.9 . . ?
C36 N5 H5 118.9 . . ?
C36 N5 C37 122.1(5) . . ?
N2 C2CA H2CA 108.6 . . ?
N2 C2CA H2CB 108.6 . . ?
N2 C2CA C6CA 114.5(5) . . ?
H2CA C2CA H2CB 107.6 . . ?
C6CA C2CA H2CA 108.6 . . ?
C6CA C2CA H2CB 108.6 . . ?
O15 C3DA N2 124.2(5) . . ?
O15 C3DA C2DA 120.3(5) . . ?
N2 C3DA C2DA 115.5(4) . . ?
N1 C2DA H2DA 108.5 . . ?
N1 C2DA C0DA 111.1(5) . . ?
C3DA C2DA N1 106.3(4) . . ?
C3DA C2DA H2DA 108.5 . . ?
C3DA C2DA C0DA 113.9(5) . . ?
C0DA C2DA H2DA 108.5 . . ?
O13 C9AA H9AA 109.4 . . ?
O13 C9AA C0BA 105.4(4) . . ?
O13 C9AA C4AA 107.4(4) . . ?
C0BA C9AA H9AA 109.4 . . ?
C0BA C9AA C4AA 115.8(4) . . ?
C4AA C9AA H9AA 109.4 . . ?
C88 C87 H87 106.3 . . ?
C75 C87 H87 106.3 . . ?
C75 C87 C88 117.8(5) . . ?
C86 C87 H87 106.3 . . ?
C86 C87 C88 101.8(5) . . ?
C86 C87 C75 117.4(5) . . ?
C91 C88 C87 116.3(4) . . ?
C85 C88 C87 106.4(5) . . ?
C85 C88 C91 110.7(5) . . ?
C90 C88 C87 102.4(5) . . ?
C90 C88 C91 111.1(5) . . ?
C90 C88 C85 109.5(5) . . ?
C9AA C0BA H0BA 106.8 . . ?
C9AA C0BA H0BB 106.8 . . ?
C9AA C0BA C1BA 122.2(4) . . ?
H0BA C0BA H0BB 106.6 . . ?
C1BA C0BA H0BA 106.8 . . ?
C1BA C0BA H0BB 106.8 . . ?
C67 N3 H3 119.2 . . ?
C67 N3 C68 121.6(6) . . ?
C68 N3 H3 119.2 . . ?
C37 C38 S1 112.0(4) . . ?
C39 C38 S1 111.8(4) . . ?
C39 C38 C37 108.8(5) . . ?
C39 C38 C40 109.9(5) . . ?
C40 C38 S1 104.1(4) . . ?
C40 C38 C37 110.1(5) . . ?
C4AA C3AA H3AA 106.6 . . ?
C4AA C3AA C2AA 117.3(4) . . ?
C2AA C3AA H3AA 106.6 . . ?
C6BA C3AA H3AA 106.6 . . ?
C6BA C3AA C4AA 117.2(5) . . ?
C6BA C3AA C2AA 101.7(5) . . ?
O1 C50 C49 127.8(5) . . ?
O1 C50 C51 123.9(5) . . ?
C51 C50 C49 108.2(5) . . ?
N5 C37 C38 113.4(4) . . ?
N5 C37 H37A 108.9 . . ?
N5 C37 H37B 108.9 . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
O3 C42 C41 113.6(5) . . ?
O4 C42 O3 124.3(5) . . ?
O4 C42 C41 122.0(5) . . ?
C2CA C6CA S3 112.5(3) . . ?
C2CA C6CA C7CA 111.7(5) . . ?
C2CA C6CA C8CA 108.1(5) . . ?
C7CA C6CA S3 103.1(4) . . ?
C8CA C6CA S3 111.1(4) . . ?
C8CA C6CA C7CA 110.3(5) . . ?
C4AA C5AA H5AA 106.1 . . ?
C6AA C5AA H5AA 106.1 . . ?
C6AA C5AA C4AA 112.0(4) . . ?
C6AA C5AA C8AA 109.4(5) . . ?
C8AA C5AA H5AA 106.1 . . ?
C8AA C5AA C4AA 116.3(5) . . ?
O2 C46 H46 106.1 . . ?
O2 C46 C47 112.0(5) . . ?
O2 C46 C45 110.4(5) . . ?
C47 C46 H46 106.1 . . ?
C45 C46 H46 106.1 . . ?
C45 C46 C47 115.4(5) . . ?
C3AA C4AA C9AA 109.8(4) . . ?
C5AA C4AA C9AA 111.6(4) . . ?
C5AA C4AA C3AA 107.5(4) . . ?
C5AA C4AA C5BA 112.2(4) . . ?
C5BA C4AA C9AA 107.3(4) . . ?
C5BA C4AA C3AA 108.4(4) . . ?
C1BA C3BA H3BA 117.0 . . ?
C4BA C3BA H3BA 117.0 . . ?
C4BA C3BA C1BA 126.1(6) . . ?
C2DA C0DA H0DA 106.7 . . ?
C2DA C0DA C9CA 113.3(5) . . ?
C1DA C0DA C2DA 111.4(5) . . ?
C1DA C0DA H0DA 106.7 . . ?
C1DA C0DA C9CA 111.7(7) . . ?
C9CA C0DA H0DA 106.7 . . ?
C53 C54 H54 106.4 . . ?
C55 C54 H54 106.4 . . ?
C55 C54 C53 110.7(4) . . ?
C57 C54 H54 106.4 . . ?
C57 C54 C53 117.1(6) . . ?
C57 C54 C55 109.3(6) . . ?
H44A C44 H44B 107.0 . . ?
C43 C44 H44A 107.4 . . ?
C43 C44 H44B 107.4 . . ?
C43 C44 C45 119.6(5) . . ?
C45 C44 H44A 107.4 . . ?
C45 C44 H44B 107.4 . . ?
O10 C67 N3 124.2(6) . . ?
O10 C67 C66A 112.4(11) . . ?
O10 C67 C66 132.4(15) . . ?
N3 C67 C66A 123.4(11) . . ?
N3 C67 C66 103.1(16) . . ?
H6A N6 H6B 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
C35 N6 H6A 109.5 . . ?
C35 N6 H6B 109.5 . . ?
C35 N6 H6C 109.5 . . ?
C2AA C1AA H1AA 106.9 . . ?
C0AA C1AA H1AA 106.9 . . ?
C0AA C1AA C2AA 113.3(5) . . ?
C0AA C1AA C9BA 112.0(5) . . ?
C9BA C1AA H1AA 106.9 . . ?
C9BA C1AA C2AA 110.5(6) . . ?
C1AA C2AA C3AA 115.3(5) . . ?
C1AA C2AA C8BA 111.6(5) . . ?
C7AA C2AA C3AA 106.3(5) . . ?
C7AA C2AA C1AA 112.1(5) . . ?
C7AA C2AA C8BA 109.4(5) . . ?
C8BA C2AA C3AA 101.5(5) . . ?
O3 C43 C44 106.4(4) . . ?
O3 C43 H43 108.8 . . ?
O3 C43 C53 105.5(4) . . ?
C44 C43 H43 108.8 . . ?
C44 C43 C53 118.2(5) . . ?
C53 C43 H43 108.8 . . ?
C5AA C6AA H6AA 109.1 . . ?
C5AA C6AA H6AB 109.1 . . ?
C5AA C6AA C7AA 112.5(5) . . ?
H6AA C6AA H6AB 107.8 . . ?
C7AA C6AA H6AA 109.1 . . ?
C7AA C6AA H6AB 109.1 . . ?
C88 C91 H91 107.1 . . ?
C88 C91 C93 111.2(5) . . ?
C93 C91 H91 107.1 . . ?
C92 C91 C88 112.1(5) . . ?
C92 C91 H91 107.1 . . ?
C92 C91 C93 112.0(5) . . ?
C93 C78 C77 113.1(5) . . ?
C80 C78 C77 107.9(6) . . ?
C80 C78 C93 111.1(5) . . ?
C80 C78 C79 112.7(6) . . ?
C79 C78 C77 104.5(6) . . ?
C79 C78 C93 107.4(6) . . ?
C0BA C1BA C0AA 111.9(4) . . ?
C3BA C1BA C0BA 109.5(4) . . ?
C3BA C1BA C0AA 109.3(4) . . ?
C3BA C1BA C2BA 112.6(5) . . ?
C2BA C1BA C0BA 105.0(4) . . ?
C2BA C1BA C0AA 108.5(4) . . ?
C78 C77 H77A 107.5 . . ?
C78 C77 H77B 107.5 . . ?
H77A C77 H77B 107.0 . . ?
C74 C77 C78 119.1(5) . . ?
C74 C77 H77A 107.5 . . ?
C74 C77 H77B 107.5 . . ?
C50 C49 H49 106.9 . . ?
C50 C49 C48 99.5(4) . . ?
C53 C49 C50 117.9(4) . . ?
C53 C49 H49 106.9 . . ?
C53 C49 C48 117.8(4) . . ?
C48 C49 H49 106.9 . . ?
O11 C0AA C1AA 112.7(5) . . ?
O11 C0AA C1BA 108.3(5) . . ?
O11 C0AA H0AA 106.6 . . ?
C1AA C0AA C1BA 115.6(4) . . ?
C1AA C0AA H0AA 106.6 . . ?
C1BA C0AA H0AA 106.6 . . ?
O5 C36 N5 123.8(6) . . ?
O5 C36 C35 119.2(6) . . ?
N5 C36 C35 116.9(5) . . ?
O8 C74 C77 106.2(5) . . ?
O8 C74 H74 108.9 . . ?
O8 C74 C75 107.6(5) . . ?
C77 C74 H74 108.9 . . ?
C77 C74 C75 116.0(5) . . ?
C75 C74 H74 108.9 . . ?
H56A C56 H56B 107.7 . . ?
C48 C56 H56A 108.9 . . ?
C48 C56 H56B 108.9 . . ?
C55 C56 H56A 108.9 . . ?
C55 C56 H56B 108.9 . . ?
C55 C56 C48 113.5(5) . . ?
C45 C61 H61 116.3 . . ?
C62 C61 H61 116.3 . . ?
C62 C61 C45 127.4(7) . . ?
C43 C53 C54 112.0(4) . . ?
C49 C53 C54 107.2(4) . . ?
C49 C53 C43 109.6(4) . . ?
C49 C53 C58 108.2(4) . . ?
C58 C53 C54 111.4(5) . . ?
C58 C53 C43 108.4(5) . . ?
C56 C48 C49 106.2(4) . . ?
C56 C48 C47 111.7(4) . . ?
C56 C48 C52 110.1(5) . . ?
C47 C48 C49 114.9(4) . . ?
C52 C48 C49 103.0(4) . . ?
C52 C48 C47 110.4(4) . . ?
C87 C75 C83 106.9(5) . . ?
C74 C75 C87 107.0(4) . . ?
C74 C75 C83 113.0(5) . . ?
C76 C75 C87 109.8(5) . . ?
C76 C75 C74 109.3(5) . . ?
C76 C75 C83 110.7(5) . . ?
C4AA C5BA H5BA 109.5 . . ?
C4AA C5BA H5BB 109.5 . . ?
C4AA C5BA H5BC 109.5 . . ?
H5BA C5BA H5BB 109.5 . . ?
H5BA C5BA H5BC 109.5 . . ?
H5BB C5BA H5BC 109.5 . . ?
O6 C86 C87 127.9(6) . . ?
O6 C86 C89 123.3(6) . . ?
C89 C86 C87 108.8(5) . . ?
C0DA C1DA H1DA 109.5 . . ?
C0DA C1DA H1DB 109.5 . . ?
C0DA C1DA H1DC 109.5 . . ?
H1DA C1DA H1DB 109.5 . . ?
H1DA C1DA H1DC 109.5 . . ?
H1DB C1DA H1DC 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C47 C59 H59A 109.5 . . ?
C47 C59 H59B 109.5 . . ?
C47 C59 H59C 109.5 . . ?
C5AA C8AA H8AA 109.5 . . ?
C5AA C8AA H8AB 109.5 . . ?
C5AA C8AA H8AC 109.5 . . ?
H8AA C8AA H8AB 109.5 . . ?
H8AA C8AA H8AC 109.5 . . ?
H8AB C8AA H8AC 109.5 . . ?
C35 C33 H33 108.7 . . ?
C35 C33 C34 111.4(5) . . ?
C35 C33 C32 109.7(6) . . ?
C34 C33 H33 108.7 . . ?
C34 C33 C32 109.5(5) . . ?
C32 C33 H33 108.7 . . ?
O7 C93 C91 110.1(5) . . ?
O7 C93 C78 109.4(5) . . ?
O7 C93 H93 107.2 . . ?
C91 C93 H93 107.2 . . ?
C78 C93 C91 115.4(5) . . ?
C78 C93 H93 107.2 . . ?
C2AA C7AA H7AA 108.7 . . ?
C2AA C7AA H7AB 108.7 . . ?
C6AA C7AA C2AA 114.3(5) . . ?
C6AA C7AA H7AA 108.7 . . ?
C6AA C7AA H7AB 108.7 . . ?
H7AA C7AA H7AB 107.6 . . ?
N6 C35 C36 106.1(5) . . ?
N6 C35 C33 109.8(5) . . ?
N6 C35 H35 109.4 . . ?
C36 C35 C33 112.6(5) . . ?
C36 C35 H35 109.4 . . ?
C33 C35 H35 109.4 . . ?
S1 C41 H41A 109.4 . . ?
S1 C41 H41B 109.4 . . ?
C42 C41 S1 111.0(4) . . ?
C42 C41 H41A 109.4 . . ?
C42 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C46 C47 C48 112.1(4) . . ?
C46 C47 H47 106.8 . . ?
C48 C47 H47 106.8 . . ?
C59 C47 C46 113.2(5) . . ?
C59 C47 C48 110.7(4) . . ?
C59 C47 H47 106.8 . . ?
S3 C0CA H0CA 109.6 . . ?
S3 C0CA H0CB 109.6 . . ?
C1CA C0CA S3 110.3(4) . . ?
C1CA C0CA H0CA 109.6 . . ?
C1CA C0CA H0CB 109.6 . . ?
H0CA C0CA H0CB 108.1 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C88 C85 H85A 108.5 . . ?
C88 C85 H85B 108.5 . . ?
H85A C85 H85B 107.5 . . ?
C84 C85 C88 115.1(5) . . ?
C84 C85 H85A 108.5 . . ?
C84 C85 H85B 108.5 . . ?
O12 C6BA C3AA 128.2(7) . . ?
O12 C6BA C7BA 123.5(7) . . ?
C7BA C6BA C3AA 108.4(7) . . ?
C78 C80 H80 117.4 . . ?
C81 C80 C78 125.3(8) . . ?
C81 C80 H80 117.4 . . ?
C46 C45 C44 112.2(5) . . ?
C61 C45 C46 109.6(5) . . ?
C61 C45 C44 110.6(5) . . ?
C61 C45 C60 109.8(5) . . ?
C60 C45 C46 109.9(5) . . ?
C60 C45 C44 104.6(6) . . ?
C88 C90 H90A 110.4 . . ?
C88 C90 H90B 110.4 . . ?
H90A C90 H90B 108.6 . . ?
C89 C90 C88 106.7(6) . . ?
C89 C90 H90A 110.4 . . ?
C89 C90 H90B 110.4 . . ?
C48 C52 H52A 110.7 . . ?
C48 C52 H52B 110.7 . . ?
H52A C52 H52B 108.8 . . ?
C51 C52 C48 105.1(5) . . ?
C51 C52 H52A 110.7 . . ?
C51 C52 H52B 110.7 . . ?
C6CA C7CA H7CA 109.5 . . ?
C6CA C7CA H7CB 109.5 . . ?
C6CA C7CA H7CC 109.5 . . ?
H7CA C7CA H7CB 109.5 . . ?
H7CA C7CA H7CC 109.5 . . ?
H7CB C7CA H7CC 109.5 . . ?
C85 C84 H84A 108.9 . . ?
C85 C84 H84B 108.9 . . ?
C85 C84 C83 113.3(6) . . ?
H84A C84 H84B 107.7 . . ?
C83 C84 H84A 108.9 . . ?
C83 C84 H84B 108.9 . . ?
C54 C55 H55A 108.7 . . ?
C54 C55 H55B 108.7 . . ?
C56 C55 C54 114.3(5) . . ?
C56 C55 H55A 108.7 . . ?
C56 C55 H55B 108.7 . . ?
H55A C55 H55B 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C1BA C2BA H2BA 109.5 . . ?
C1BA C2BA H2BB 109.5 . . ?
C1BA C2BA H2BC 109.5 . . ?
H2BA C2BA H2BB 109.5 . . ?
H2BA C2BA H2BC 109.5 . . ?
H2BB C2BA H2BC 109.5 . . ?
C2AA C8BA H8BA 110.4 . . ?
C2AA C8BA H8BB 110.4 . . ?
H8BA C8BA H8BB 108.6 . . ?
C7BA C8BA C2AA 106.5(6) . . ?
C7BA C8BA H8BA 110.4 . . ?
C7BA C8BA H8BB 110.4 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C75 C83 H83 106.2 . . ?
C84 C83 C75 110.9(5) . . ?
C84 C83 H83 106.2 . . ?
C82 C83 C75 115.9(7) . . ?
C82 C83 C84 110.7(7) . . ?
C82 C83 H83 106.2 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C6CA C8CA H8CA 109.5 . . ?
C6CA C8CA H8CB 109.5 . . ?
C6CA C8CA H8CC 109.5 . . ?
H8CA C8CA H8CB 109.5 . . ?
H8CA C8CA H8CC 109.5 . . ?
H8CB C8CA H8CC 109.5 . . ?
C50 C51 C52 106.0(5) . . ?
C50 C51 H51A 110.5 . . ?
C50 C51 H51B 110.5 . . ?
C52 C51 H51A 110.5 . . ?
C52 C51 H51B 110.5 . . ?
H51A C51 H51B 108.7 . . ?
C61 C62 H62A 120.0 . . ?
C61 C62 H62B 120.0 . . ?
H62A C62 H62B 120.0 . . ?
N3 C68 H68A 110.6 . . ?
N3 C68 H68B 110.6 . . ?
N3 C68 H68C 106.9 . . ?
N3 C68 H68D 106.9 . . ?
N3 C68 C69A 105.5(12) . . ?
N3 C68 C69 121.7(9) . . ?
H68A C68 H68B 108.8 . . ?
H68C C68 H68D 106.7 . . ?
C69A C68 H68A 110.6 . . ?
C69A C68 H68B 110.6 . . ?
C69 C68 H68C 106.9 . . ?
C69 C68 H68D 106.9 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C1AA C9BA H9BA 109.5 . . ?
C1AA C9BA H9BB 109.5 . . ?
C1AA C9BA H9BC 109.5 . . ?
H9BA C9BA H9BB 109.5 . . ?
H9BA C9BA H9BC 109.5 . . ?
H9BB C9BA H9BC 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H4AA N4A H4AB 109.5 . . ?
H4AA N4A H4AC 109.5 . . ?
H4AB N4A H4AC 109.5 . . ?
C66A N4A H4AA 109.5 . . ?
C66A N4A H4AB 109.5 . . ?
C66A N4A H4AC 109.5 . . ?
C3BA C4BA H4BA 120.0 . . ?
C3BA C4BA H4BB 120.0 . . ?
H4BA C4BA H4BB 120.0 . . ?
C6BA C7BA C8BA 106.2(6) . . ?
C6BA C7BA H7BA 110.5 . . ?
C6BA C7BA H7BB 110.5 . . ?
C8BA C7BA H7BA 110.5 . . ?
C8BA C7BA H7BB 110.5 . . ?
H7BA C7BA H7BB 108.7 . . ?
O8 C73 C72 110.6(7) . . ?
O9 C73 O8 123.8(8) . . ?
O9 C73 C72 125.5(8) . . ?
C67 C66A H66A 108.0 . . ?
N4A C66A C67 108.7(11) . . ?
N4A C66A H66A 108.0 . . ?
N4A C66A C65A 109.0(12) . . ?
C65A C66A C67 114.8(11) . . ?
C65A C66A H66A 108.0 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C45 C60 H60A 109.5 . . ?
C45 C60 H60B 109.5 . . ?
C45 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
H64A C64A H64B 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C65A C64A H64A 109.5 . . ?
C65A C64A H64B 109.5 . . ?
C65A C64A H64C 109.5 . . ?
C86 C89 C90 105.4(6) . . ?
C86 C89 H89A 110.7 . . ?
C86 C89 H89B 110.7 . . ?
C90 C89 H89A 110.7 . . ?
C90 C89 H89B 110.7 . . ?
H89A C89 H89B 108.8 . . ?
C66A C65A H65A 107.2 . . ?
C64A C65A C66A 112.6(16) . . ?
C64A C65A H65A 107.2 . . ?
C64A C65A C63A 111.0(15) . . ?
C63A C65A C66A 111.1(13) . . ?
C63A C65A H65A 107.2 . . ?
C0DA C9CA H9CA 109.5 . . ?
C0DA C9CA H9CB 109.5 . . ?
C0DA C9CA H9CC 109.5 . . ?
H9CA C9CA H9CB 109.5 . . ?
H9CA C9CA H9CC 109.5 . . ?
H9CB C9CA H9CC 109.5 . . ?
S2 C72 H72A 109.4 . . ?
S2 C72 H72B 109.4 . . ?
C73 C72 S2 111.3(7) . . ?
C73 C72 H72A 109.4 . . ?
C73 C72 H72B 109.4 . . ?
H72A C72 H72B 108.0 . . ?
C68 C69A S2 111.2(9) . . ?
C71A C69A S2 111.8(14) . . ?
C71A C69A C68 115.2(16) . . ?
C71A C69A C70A 108.6(15) . . ?
C70A C69A S2 109.0(14) . . ?
C70A C69A C68 100.3(14) . . ?
C80 C81 H81A 120.0 . . ?
C80 C81 H81B 120.0 . . ?
H81A C81 H81B 120.0 . . ?
C65A C63A H63A 109.5 . . ?
C65A C63A H63B 109.5 . . ?
C65A C63A H63C 109.5 . . ?
H63A C63A H63B 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
C83 C82 H82A 109.5 . . ?
C83 C82 H82B 109.5 . . ?
C83 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C69A C71A H71A 109.5 . . ?
C69A C71A H71B 109.5 . . ?
C69A C71A H71C 109.5 . . ?
H71A C71A H71B 109.5 . . ?
H71A C71A H71C 109.5 . . ?
H71B C71A H71C 109.5 . . ?
C69A C70A H70A 109.5 . . ?
C69A C70A H70B 109.5 . . ?
C69A C70A H70C 109.5 . . ?
H70A C70A H70B 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
H21A O21A H21B 104.5 . . ?
H17A O17 H17B 104.5 . . ?
H18A O18 H18B 104.5 . . ?
H19A O19 H19B 104.516(2) . . ?
C68 C69 S2 110.5(8) . . ?
C71 C69 S2 96.8(10) . . ?
C71 C69 C68 109.2(14) . . ?
C70 C69 S2 115.8(12) . . ?
C70 C69 C68 114.1(13) . . ?
C70 C69 C71 108.9(13) . . ?
C69 C71 H71D 109.5 . . ?
C69 C71 H71E 109.5 . . ?
C69 C71 H71F 109.5 . . ?
H71D C71 H71E 109.5 . . ?
H71D C71 H71F 109.5 . . ?
H71E C71 H71F 109.5 . . ?
C69 C70 H70D 109.5 . . ?
C69 C70 H70E 109.5 . . ?
C69 C70 H70F 109.5 . . ?
H70D C70 H70E 109.5 . . ?
H70D C70 H70F 109.5 . . ?
H70E C70 H70F 109.5 . . ?
C67 C66 H66 109.5 . . ?
C67 C66 C65 119.0(15) . . ?
C65 C66 H66 109.5 . . ?
N4 C66 C67 100.6(14) . . ?
N4 C66 H66 109.5 . . ?
N4 C66 C65 108.1(17) . . ?
C66 C65 H65 106.6 . . ?
C64 C65 C66 112(2) . . ?
C64 C65 H65 106.6 . . ?
C63 C65 C66 113(2) . . ?
C63 C65 H65 106.6 . . ?
C63 C65 C64 111.8(19) . . ?
C65 C64 H64D 109.5 . . ?
C65 C64 H64E 109.5 . . ?
C65 C64 H64F 109.5 . . ?
H64D C64 H64E 109.5 . . ?
H64D C64 H64F 109.5 . . ?
H64E C64 H64F 109.5 . . ?
C65 C63 H63D 109.5 . . ?
C65 C63 H63E 109.5 . . ?
C65 C63 H63F 109.5 . . ?
H63D C63 H63E 109.5 . . ?
H63D C63 H63F 109.5 . . ?
H63E C63 H63F 109.5 . . ?
C66 N4 H4A 109.5 . . ?
C66 N4 H4B 109.5 . . ?
C66 N4 H4C 109.5 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
H16A O16 H16B 104.5 . . ?
H16C O16A H16D 104.564(1) . . ?
H21C O21 H21D 104.445(1) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S3 C6CA 1.841(5) . ?
S3 C0CA 1.818(5) . ?
S1 C38 1.825(6) . ?
S1 C41 1.806(6) . ?
S2 C72 1.796(12) . ?
S2 C69A 1.859(15) . ?
S2 C69 1.837(14) . ?
O13 C1CA 1.335(7) . ?
O13 C9AA 1.461(5) . ?
O15 C3DA 1.231(7) . ?
O3 C42 1.311(7) . ?
O3 C43 1.486(6) . ?
O1 C50 1.209(7) . ?
O20 H20A 0.8523 . ?
O20 H20B 0.8499 . ?
O8 C74 1.469(7) . ?
O8 C73 1.342(10) . ?
O5 C36 1.235(7) . ?
O14 C1CA 1.206(7) . ?
O4 C42 1.214(7) . ?
O10 C67 1.219(8) . ?
O11 H11 0.8400 . ?
O11 C0AA 1.437(6) . ?
O7 H7 0.8400 . ?
O7 C93 1.430(7) . ?
O2 H2A 0.8400 . ?
O2 C46 1.449(7) . ?
N2 H2 0.8800 . ?
N2 C2CA 1.451(7) . ?
N2 C3DA 1.348(7) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N1 C2DA 1.502(7) . ?
C1CA C0CA 1.516(7) . ?
N5 H5 0.8800 . ?
N5 C37 1.445(8) . ?
N5 C36 1.354(8) . ?
O6 C86 1.212(9) . ?
C2CA H2CA 0.9900 . ?
C2CA H2CB 0.9900 . ?
C2CA C6CA 1.518(7) . ?
C3DA C2DA 1.497(8) . ?
O12 C6BA 1.207(10) . ?
C2DA H2DA 1.0000 . ?
C2DA C0DA 1.536(9) . ?
C9AA H9AA 1.0000 . ?
C9AA C0BA 1.552(7) . ?
C9AA C4AA 1.560(7) . ?
C87 H87 1.0000 . ?
C87 C88 1.559(8) . ?
C87 C75 1.556(8) . ?
C87 C86 1.540(7) . ?
C88 C91 1.556(7) . ?
C88 C85 1.547(8) . ?
C88 C90 1.540(9) . ?
C0BA H0BA 0.9900 . ?
C0BA H0BB 0.9900 . ?
C0BA C1BA 1.552(6) . ?
N3 H3 0.8800 . ?
N3 C67 1.343(9) . ?
N3 C68 1.439(10) . ?
C38 C37 1.543(8) . ?
C38 C39 1.535(8) . ?
C38 C40 1.541(8) . ?
C3AA H3AA 1.0000 . ?
C3AA C4AA 1.552(7) . ?
C3AA C2AA 1.564(9) . ?
C3AA C6BA 1.535(9) . ?
C50 C49 1.541(7) . ?
C50 C51 1.501(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C42 C41 1.502(8) . ?
C6CA C7CA 1.530(7) . ?
C6CA C8CA 1.525(9) . ?
C5AA H5AA 1.0000 . ?
C5AA C4AA 1.539(8) . ?
C5AA C6AA 1.524(8) . ?
C5AA C8AA 1.529(7) . ?
O9 C73 1.211(11) . ?
C46 H46 1.0000 . ?
C46 C47 1.550(8) . ?
C46 C45 1.540(8) . ?
C4AA C5BA 1.545(7) . ?
C3BA H3BA 0.9500 . ?
C3BA C1BA 1.501(8) . ?
C3BA C4BA 1.357(8) . ?
C0DA H0DA 1.0000 . ?
C0DA C1DA 1.507(9) . ?
C0DA C9CA 1.540(10) . ?
C54 H54 1.0000 . ?
C54 C53 1.567(8) . ?
C54 C55 1.527(8) . ?
C54 C57 1.508(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.516(8) . ?
C44 C45 1.569(9) . ?
C67 C66A 1.546(14) . ?
C67 C66 1.519(16) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 H6C 0.9100 . ?
N6 C35 1.500(8) . ?
C1AA H1AA 1.0000 . ?
C1AA C2AA 1.557(9) . ?
C1AA C0AA 1.543(8) . ?
C1AA C9BA 1.544(8) . ?
C2AA C7AA 1.533(9) . ?
C2AA C8BA 1.559(8) . ?
C43 H43 1.0000 . ?
C43 C53 1.559(7) . ?
C6AA H6AA 0.9900 . ?
C6AA H6AB 0.9900 . ?
C6AA C7AA 1.531(9) . ?
C91 H91 1.0000 . ?
C91 C93 1.566(7) . ?
C91 C92 1.530(8) . ?
C78 C77 1.560(9) . ?
C78 C93 1.537(8) . ?
C78 C80 1.502(10) . ?
C78 C79 1.537(9) . ?
C1BA C0AA 1.568(8) . ?
C1BA C2BA 1.529(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C74 1.530(8) . ?
C49 H49 1.0000 . ?
C49 C53 1.538(7) . ?
C49 C48 1.568(7) . ?
C0AA H0AA 1.0000 . ?
C36 C35 1.517(9) . ?
C74 H74 1.0000 . ?
C74 C75 1.555(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C48 1.533(7) . ?
C56 C55 1.516(10) . ?
C61 H61 0.9500 . ?
C61 C45 1.515(8) . ?
C61 C62 1.316(10) . ?
C53 C58 1.544(7) . ?
C48 C47 1.562(7) . ?
C48 C52 1.546(8) . ?
C75 C83 1.566(8) . ?
C75 C76 1.535(9) . ?
C5BA H5BA 0.9800 . ?
C5BA H5BB 0.9800 . ?
C5BA H5BC 0.9800 . ?
C86 C89 1.503(11) . ?
C1DA H1DA 0.9800 . ?
C1DA H1DB 0.9800 . ?
C1DA H1DC 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 C47 1.549(7) . ?
C8AA H8AA 0.9800 . ?
C8AA H8AB 0.9800 . ?
C8AA H8AC 0.9800 . ?
C33 H33 1.0000 . ?
C33 C35 1.525(8) . ?
C33 C34 1.533(10) . ?
C33 C32 1.540(10) . ?
C93 H93 1.0000 . ?
C7AA H7AA 0.9900 . ?
C7AA H7AB 0.9900 . ?
C35 H35 1.0000 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C47 H47 1.0000 . ?
C0CA H0CA 0.9900 . ?
C0CA H0CB 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C84 1.508(11) . ?
C6BA C7BA 1.489(12) . ?
C80 H80 0.9500 . ?
C80 C81 1.346(8) . ?
C45 C60 1.529(9) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C89 1.525(11) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C51 1.534(9) . ?
C7CA H7CA 0.9800 . ?
C7CA H7CB 0.9800 . ?
C7CA H7CC 0.9800 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C83 1.534(11) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C2BA H2BA 0.9800 . ?
C2BA H2BB 0.9800 . ?
C2BA H2BC 0.9800 . ?
C8BA H8BA 0.9900 . ?
C8BA H8BB 0.9900 . ?
C8BA C7BA 1.521(14) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C83 H83 1.0000 . ?
C83 C82 1.524(11) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C8CA H8CA 0.9800 . ?
C8CA H8CB 0.9800 . ?
C8CA H8CC 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C62 H62A 0.9500 . ?
C62 H62B 0.9500 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 H68C 0.9900 . ?
C68 H68D 0.9900 . ?
C68 C69A 1.536(17) . ?
C68 C69 1.574(15) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C9BA H9BA 0.9800 . ?
C9BA H9BB 0.9800 . ?
C9BA H9BC 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N4A H4AA 0.9100 . ?
N4A H4AB 0.9100 . ?
N4A H4AC 0.9100 . ?
N4A C66A 1.499(17) . ?
C4BA H4BA 0.9500 . ?
C4BA H4BB 0.9500 . ?
C7BA H7BA 0.9900 . ?
C7BA H7BB 0.9900 . ?
C73 C72 1.510(12) . ?
C66A H66A 1.0000 . ?
C66A C65A 1.539(18) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C64A C65A 1.51(2) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C65A H65A 1.0000 . ?
C65A C63A 1.52(2) . ?
C9CA H9CA 0.9800 . ?
C9CA H9CB 0.9800 . ?
C9CA H9CC 0.9800 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C69A C71A 1.53(2) . ?
C69A C70A 1.53(2) . ?
C81 H81A 0.9500 . ?
C81 H81B 0.9500 . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A H63C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C71A H71A 0.9800 . ?
C71A H71B 0.9800 . ?
C71A H71C 0.9800 . ?
C70A H70A 0.9800 . ?
C70A H70B 0.9800 . ?
C70A H70C 0.9800 . ?
O21A H21A 0.8499 . ?
O21A H21B 0.8498 . ?
O17 H17A 0.8505 . ?
O17 H17B 0.8505 . ?
O18 H18A 0.8497 . ?
O18 H18B 0.8490 . ?
O19 H19A 0.850204(17) . ?
O19 H19B 0.850405(16) . ?
C69 C71 1.54(2) . ?
C69 C70 1.52(2) . ?
C71 H71D 0.9800 . ?
C71 H71E 0.9800 . ?
C71 H71F 0.9800 . ?
C70 H70D 0.9800 . ?
C70 H70E 0.9800 . ?
C70 H70F 0.9800 . ?
C66 H66 1.0000 . ?
C66 C65 1.53(2) . ?
C66 N4 1.51(2) . ?
C65 H65 1.0000 . ?
C65 C64 1.51(3) . ?
C65 C63 1.51(3) . ?
C64 H64D 0.9800 . ?
C64 H64E 0.9800 . ?
C64 H64F 0.9800 . ?
C63 H63D 0.9800 . ?
C63 H63E 0.9800 . ?
C63 H63F 0.9800 . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
O16 H16A 0.8496 . ?
O16 H16B 0.8492 . ?
O16A H16C 0.849735(15) . ?
O16A H16D 0.849265(16) . ?
O21 H21C 0.84988(2) . ?
O21 H21D 0.851430(11) . ?
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
S1 C38 C37 N5 -56.9(6) . . . . ?
O13 C1CA C0CA S3 56.8(6) . . . . ?
O13 C9AA C0BA C1BA 135.5(5) . . . . ?
O13 C9AA C4AA C3AA 162.7(4) . . . . ?
O13 C9AA C4AA C5AA -78.3(5) . . . . ?
O13 C9AA C4AA C5BA 45.0(5) . . . . ?
O15 C3DA C2DA N1 38.2(7) . . . . ?
O15 C3DA C2DA C0DA -84.5(6) . . . . ?
O3 C42 C41 S1 -37.4(7) . . . . ?
O3 C43 C53 C54 -74.6(5) . . . . ?
O3 C43 C53 C49 166.6(4) . . . . ?
O3 C43 C53 C58 48.7(6) . . . . ?
O1 C50 C49 C53 13.8(8) . . . . ?
O1 C50 C49 C48 142.4(6) . . . . ?
O1 C50 C51 C52 -162.8(6) . . . . ?
O8 C74 C75 C87 168.6(5) . . . . ?
O8 C74 C75 C83 -74.0(6) . . . . ?
O8 C74 C75 C76 49.8(7) . . . . ?
O8 C73 C72 S2 -73.7(9) . . . . ?
O5 C36 C35 N6 46.1(7) . . . . ?
O5 C36 C35 C33 -74.1(7) . . . . ?
O14 C1CA C0CA S3 -123.6(6) . . . . ?
O4 C42 C41 S1 142.5(6) . . . . ?
O10 C67 C66A N4A 28.0(12) . . . . ?
O10 C67 C66A C65A -94.3(14) . . . . ?
O10 C67 C66 C65 -85(2) . . . . ?
O10 C67 C66 N4 32.5(18) . . . . ?
O2 C46 C47 C48 -123.9(5) . . . . ?
O2 C46 C47 C59 2.2(7) . . . . ?
O2 C46 C45 C44 164.8(5) . . . . ?
O2 C46 C45 C61 -71.9(7) . . . . ?
O2 C46 C45 C60 49.0(8) . . . . ?
N2 C2CA C6CA S3 -57.8(5) . . . . ?
N2 C2CA C6CA C7CA 57.5(6) . . . . ?
N2 C2CA C6CA C8CA 179.1(4) . . . . ?
N2 C3DA C2DA N1 -141.1(5) . . . . ?
N2 C3DA C2DA C0DA 96.2(5) . . . . ?
N1 C2DA C0DA C1DA 165.8(5) . . . . ?
N1 C2DA C0DA C9CA -67.2(7) . . . . ?
C1CA O13 C9AA C0BA -96.8(5) . . . . ?
C1CA O13 C9AA C4AA 139.2(4) . . . . ?
N5 C36 C35 N6 -134.7(6) . . . . ?
N5 C36 C35 C33 105.1(6) . . . . ?
O6 C86 C89 C90 -171.6(7) . . . . ?
C2CA N2 C3DA O15 3.2(8) . . . . ?
C2CA N2 C3DA C2DA -177.5(4) . . . . ?
C3DA N2 C2CA C6CA 115.7(5) . . . . ?
C3DA C2DA C0DA C1DA -74.1(7) . . . . ?
C3DA C2DA C0DA C9CA 52.8(8) . . . . ?
O12 C6BA C7BA C8BA -167.2(9) . . . . ?
C9AA O13 C1CA O14 -7.3(8) . . . . ?
C9AA O13 C1CA C0CA 172.2(4) . . . . ?
C9AA C0BA C1BA C3BA -58.9(7) . . . . ?
C9AA C0BA C1BA C0AA 62.5(6) . . . . ?
C9AA C0BA C1BA C2BA 179.9(5) . . . . ?
C87 C88 C91 C93 -44.8(6) . . . . ?
C87 C88 C91 C92 -171.0(5) . . . . ?
C87 C88 C85 C84 -49.6(8) . . . . ?
C87 C88 C90 C89 -34.2(7) . . . . ?
C87 C75 C83 C84 54.2(7) . . . . ?
C87 C75 C83 C82 -178.4(7) . . . . ?
C87 C86 C89 C90 8.5(9) . . . . ?
C88 C87 C75 C74 65.0(6) . . . . ?
C88 C87 C75 C83 -56.3(6) . . . . ?
C88 C87 C75 C76 -176.5(5) . . . . ?
C88 C87 C86 O6 150.8(7) . . . . ?
C88 C87 C86 C89 -29.2(7) . . . . ?
C88 C91 C93 O7 -130.5(5) . . . . ?
C88 C91 C93 C78 105.1(6) . . . . ?
C88 C85 C84 C83 54.9(8) . . . . ?
C88 C90 C89 C86 16.3(9) . . . . ?
C0BA C9AA C4AA C3AA 45.3(6) . . . . ?
C0BA C9AA C4AA C5AA 164.3(4) . . . . ?
C0BA C9AA C4AA C5BA -72.3(5) . . . . ?
C0BA C1BA C0AA O11 169.1(4) . . . . ?
C0BA C1BA C0AA C1AA -63.4(6) . . . . ?
N3 C67 C66A N4A -153.3(9) . . . . ?
N3 C67 C66A C65A 84.4(14) . . . . ?
N3 C67 C66 C65 89(2) . . . . ?
N3 C67 C66 N4 -153.4(10) . . . . ?
N3 C68 C69A S2 -68.5(17) . . . . ?
N3 C68 C69A C71A 60.0(14) . . . . ?
N3 C68 C69A C70A 176.3(11) . . . . ?
N3 C68 C69 S2 -35.8(19) . . . . ?
N3 C68 C69 C71 69.5(13) . . . . ?
N3 C68 C69 C70 -168.4(12) . . . . ?
C38 S1 C41 C42 -159.5(5) . . . . ?
C3AA C2AA C7AA C6AA -51.4(7) . . . . ?
C3AA C2AA C8BA C7BA -32.7(8) . . . . ?
C3AA C6BA C7BA C8BA 12.5(10) . . . . ?
C50 C49 C53 C54 63.1(5) . . . . ?
C50 C49 C53 C43 -175.2(4) . . . . ?
C50 C49 C53 C58 -57.1(6) . . . . ?
C50 C49 C48 C56 -73.9(5) . . . . ?
C50 C49 C48 C47 162.0(4) . . . . ?
C50 C49 C48 C52 41.9(5) . . . . ?
C37 N5 C36 O5 1.3(9) . . . . ?
C37 N5 C36 C35 -177.8(5) . . . . ?
C42 O3 C43 C44 -88.5(6) . . . . ?
C42 O3 C43 C53 145.1(5) . . . . ?
C6CA S3 C0CA C1CA -178.1(4) . . . . ?
C5AA C6AA C7AA C2AA 55.7(8) . . . . ?
O9 C73 C72 S2 102.7(11) . . . . ?
C4AA C9AA C0BA C1BA -106.0(5) . . . . ?
C4AA C3AA C2AA C1AA -71.2(7) . . . . ?
C4AA C3AA C2AA C7AA 53.7(7) . . . . ?
C4AA C3AA C2AA C8BA 168.1(5) . . . . ?
C4AA C3AA C6BA O12 17.7(13) . . . . ?
C4AA C3AA C6BA C7BA -162.0(7) . . . . ?
C4AA C5AA C6AA C7AA -55.9(7) . . . . ?
C3BA C1BA C0AA O11 -69.3(5) . . . . ?
C3BA C1BA C0AA C1AA 58.2(6) . . . . ?
C44 C43 C53 C54 166.7(5) . . . . ?
C44 C43 C53 C49 47.9(6) . . . . ?
C44 C43 C53 C58 -70.0(6) . . . . ?
C67 N3 C68 C69A 118.9(10) . . . . ?
C67 N3 C68 C69 104.9(12) . . . . ?
C67 C66A C65A C64A 59(2) . . . . ?
C67 C66A C65A C63A -66.3(19) . . . . ?
C67 C66 C65 C64 53(3) . . . . ?
C67 C66 C65 C63 -74(2) . . . . ?
C1AA C2AA C7AA C6AA 75.5(7) . . . . ?
C1AA C2AA C8BA C7BA -156.1(7) . . . . ?
C2AA C3AA C4AA C9AA 66.0(6) . . . . ?
C2AA C3AA C4AA C5AA -55.6(6) . . . . ?
C2AA C3AA C4AA C5BA -177.1(5) . . . . ?
C2AA C3AA C6BA O12 146.9(9) . . . . ?
C2AA C3AA C6BA C7BA -32.8(8) . . . . ?
C2AA C1AA C0AA O11 -129.2(5) . . . . ?
C2AA C1AA C0AA C1BA 105.6(5) . . . . ?
C2AA C8BA C7BA C6BA 13.1(10) . . . . ?
C43 O3 C42 O4 0.4(9) . . . . ?
C43 O3 C42 C41 -179.7(5) . . . . ?
C43 C44 C45 C46 61.3(7) . . . . ?
C43 C44 C45 C61 -61.5(7) . . . . ?
C43 C44 C45 C60 -179.7(5) . . . . ?
C6AA C5AA C4AA C9AA -66.8(6) . . . . ?
C6AA C5AA C4AA C3AA 53.7(6) . . . . ?
C6AA C5AA C4AA C5BA 172.7(5) . . . . ?
C91 C88 C85 C84 77.6(7) . . . . ?
C91 C88 C90 C89 -159.0(6) . . . . ?
C78 C77 C74 O8 131.3(5) . . . . ?
C78 C77 C74 C75 -109.2(6) . . . . ?
C77 C78 C93 O7 170.6(5) . . . . ?
C77 C78 C93 C91 -64.6(7) . . . . ?
C77 C78 C80 C81 -127.5(8) . . . . ?
C77 C74 C75 C87 49.8(6) . . . . ?
C77 C74 C75 C83 167.2(5) . . . . ?
C77 C74 C75 C76 -69.0(6) . . . . ?
C49 C50 C51 C52 15.2(7) . . . . ?
C49 C48 C47 C46 -45.0(6) . . . . ?
C49 C48 C47 C59 -172.5(5) . . . . ?
C49 C48 C52 C51 -34.3(6) . . . . ?
C0AA C1AA C2AA C3AA -44.9(6) . . . . ?
C0AA C1AA C2AA C7AA -166.7(5) . . . . ?
C0AA C1AA C2AA C8BA 70.2(6) . . . . ?
C36 N5 C37 C38 110.0(6) . . . . ?
C74 O8 C73 O9 -15.7(14) . . . . ?
C74 O8 C73 C72 160.8(7) . . . . ?
C74 C75 C83 C84 -63.3(7) . . . . ?
C74 C75 C83 C82 64.1(8) . . . . ?
C56 C48 C47 C46 -166.2(5) . . . . ?
C56 C48 C47 C59 66.4(6) . . . . ?
C56 C48 C52 C51 78.7(6) . . . . ?
C53 C54 C55 C56 -55.5(6) . . . . ?
C53 C49 C48 C56 54.8(6) . . . . ?
C53 C49 C48 C47 -69.3(6) . . . . ?
C53 C49 C48 C52 170.6(5) . . . . ?
C48 C49 C53 C54 -56.3(5) . . . . ?
C48 C49 C53 C43 65.4(6) . . . . ?
C48 C49 C53 C58 -176.5(5) . . . . ?
C48 C56 C55 C54 56.0(6) . . . . ?
C48 C52 C51 C50 12.2(7) . . . . ?
C75 C87 C88 C91 -71.0(6) . . . . ?
C75 C87 C88 C85 52.8(6) . . . . ?
C75 C87 C88 C90 167.7(5) . . . . ?
C75 C87 C86 O6 20.7(10) . . . . ?
C75 C87 C86 C89 -159.3(6) . . . . ?
C86 C87 C88 C91 159.1(5) . . . . ?
C86 C87 C88 C85 -77.1(6) . . . . ?
C86 C87 C88 C90 37.8(5) . . . . ?
C86 C87 C75 C74 -172.8(5) . . . . ?
C86 C87 C75 C83 65.9(6) . . . . ?
C86 C87 C75 C76 -54.3(7) . . . . ?
C8AA C5AA C4AA C9AA 60.2(6) . . . . ?
C8AA C5AA C4AA C3AA -179.4(5) . . . . ?
C8AA C5AA C4AA C5BA -60.3(6) . . . . ?
C8AA C5AA C6AA C7AA 173.6(5) . . . . ?
C93 C78 C77 C74 62.1(8) . . . . ?
C93 C78 C80 C81 108.0(8) . . . . ?
C7AA C2AA C8BA C7BA 79.3(8) . . . . ?
C41 S1 C38 C37 -58.6(5) . . . . ?
C41 S1 C38 C39 63.8(5) . . . . ?
C41 S1 C38 C40 -177.6(5) . . . . ?
C47 C46 C45 C44 -66.9(7) . . . . ?
C47 C46 C45 C61 56.4(7) . . . . ?
C47 C46 C45 C60 177.2(6) . . . . ?
C47 C48 C52 C51 -157.5(5) . . . . ?
C0CA S3 C6CA C2CA -55.9(5) . . . . ?
C0CA S3 C6CA C7CA -176.3(4) . . . . ?
C0CA S3 C6CA C8CA 65.5(4) . . . . ?
C39 C38 C37 N5 179.0(5) . . . . ?
C85 C88 C91 C93 -166.3(5) . . . . ?
C85 C88 C91 C92 67.4(7) . . . . ?
C85 C88 C90 C89 78.4(8) . . . . ?
C85 C84 C83 C75 -56.2(8) . . . . ?
C85 C84 C83 C82 173.6(7) . . . . ?
C6BA C3AA C4AA C9AA -172.6(6) . . . . ?
C6BA C3AA C4AA C5AA 65.9(7) . . . . ?
C6BA C3AA C4AA C5BA -55.6(7) . . . . ?
C6BA C3AA C2AA C1AA 159.6(5) . . . . ?
C6BA C3AA C2AA C7AA -75.5(6) . . . . ?
C6BA C3AA C2AA C8BA 38.9(6) . . . . ?
C80 C78 C77 C74 -61.2(7) . . . . ?
C80 C78 C93 O7 -67.9(7) . . . . ?
C80 C78 C93 C91 56.9(7) . . . . ?
C45 C46 C47 C48 108.6(6) . . . . ?
C45 C46 C47 C59 -125.3(5) . . . . ?
C45 C44 C43 O3 136.8(5) . . . . ?
C45 C44 C43 C53 -105.0(6) . . . . ?
C90 C88 C91 C93 71.8(6) . . . . ?
C90 C88 C91 C92 -54.5(7) . . . . ?
C90 C88 C85 C84 -159.6(6) . . . . ?
C52 C48 C47 C46 70.9(6) . . . . ?
C52 C48 C47 C59 -56.5(6) . . . . ?
C55 C54 C53 C43 -67.5(6) . . . . ?
C55 C54 C53 C49 52.7(6) . . . . ?
C55 C54 C53 C58 170.8(5) . . . . ?
C55 C56 C48 C49 -51.0(6) . . . . ?
C55 C56 C48 C47 75.0(6) . . . . ?
C55 C56 C48 C52 -161.9(5) . . . . ?
C34 C33 C35 N6 52.5(7) . . . . ?
C34 C33 C35 C36 170.5(5) . . . . ?
C2BA C1BA C0AA O11 53.8(6) . . . . ?
C2BA C1BA C0AA C1AA -178.7(5) . . . . ?
C8BA C2AA C7AA C6AA -160.2(6) . . . . ?
C40 C38 C37 N5 58.5(6) . . . . ?
C79 C78 C77 C74 178.5(6) . . . . ?
C79 C78 C93 O7 55.8(7) . . . . ?
C79 C78 C93 C91 -179.4(6) . . . . ?
C79 C78 C80 C81 -12.6(11) . . . . ?
C76 C75 C83 C84 173.8(6) . . . . ?
C76 C75 C83 C82 -58.9(9) . . . . ?
C51 C50 C49 C53 -164.1(5) . . . . ?
C51 C50 C49 C48 -35.5(6) . . . . ?
C62 C61 C45 C46 94.5(8) . . . . ?
C62 C61 C45 C44 -141.2(7) . . . . ?
C62 C61 C45 C60 -26.3(10) . . . . ?
C68 N3 C67 O10 -1.5(9) . . . . ?
C68 N3 C67 C66A 179.9(8) . . . . ?
C68 N3 C67 C66 -176.2(10) . . . . ?
C57 C54 C53 C43 58.6(7) . . . . ?
C57 C54 C53 C49 178.9(5) . . . . ?
C57 C54 C53 C58 -63.0(7) . . . . ?
C57 C54 C55 C56 174.1(5) . . . . ?
C9BA C1AA C2AA C3AA -171.5(5) . . . . ?
C9BA C1AA C2AA C7AA 66.7(6) . . . . ?
C9BA C1AA C2AA C8BA -56.5(7) . . . . ?
C9BA C1AA C0AA O11 -3.3(8) . . . . ?
C9BA C1AA C0AA C1BA -128.6(6) . . . . ?
C32 C33 C35 N6 173.9(5) . . . . ?
C32 C33 C35 C36 -68.0(7) . . . . ?
N4A C66A C65A C64A -63(2) . . . . ?
N4A C66A C65A C63A 171.5(15) . . . . ?
C4BA C3BA C1BA C0BA -131.1(7) . . . . ?
C4BA C3BA C1BA C0AA 106.0(8) . . . . ?
C4BA C3BA C1BA C2BA -14.7(9) . . . . ?
C73 O8 C74 C77 -101.7(8) . . . . ?
C73 O8 C74 C75 133.4(7) . . . . ?
C92 C91 C93 O7 -4.2(7) . . . . ?
C92 C91 C93 C78 -128.6(6) . . . . ?
C72 S2 C69A C68 -47(2) . . . . ?
C72 S2 C69A C71A -177.3(12) . . . . ?
C72 S2 C69A C70A 62.6(13) . . . . ?
C72 S2 C69 C68 -78.7(15) . . . . ?
C72 S2 C69 C71 167.8(10) . . . . ?
C72 S2 C69 C70 53.0(12) . . . . ?
C69A S2 C72 C73 -102.1(10) . . . . ?
C69 S2 C72 C73 -93.0(8) . . . . ?
N4 C66 C65 C64 -61(2) . . . . ?
N4 C66 C65 C63 172.2(16) . . . . ?
