#------------------------------------------------------------------------------
#$Date: 2021-12-07 04:56:05 +0100 (Tue 07 de Dec de 2021) $
#$Revision: 271231 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/83/7158363.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_7158363
loop_
_publ_author_name
'Xiao, Jian'
'Zhao, Jun'
'Wang, Ya-Wen'
'Luo, Gan'
'Peng, Yu'
_publ_section_title
;
 Total syntheses of (+)-adunctins C and D: assignment of their absolute
 configurations.
;
_journal_issue                   45
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              9840
_journal_page_last               9843
_journal_paper_doi               10.1039/d1ob02055b
_journal_volume                  19
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C26 H30 O4'
_chemical_formula_sum            'C26 H30 O4'
_chemical_formula_weight         406.50
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-10-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-08-26 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                105.317(4)
_cell_angle_beta                 102.940(4)
_cell_angle_gamma                105.980(4)
_cell_formula_units_Z            2
_cell_length_a                   10.6249(4)
_cell_length_b                   10.6722(5)
_cell_length_c                   11.3614(5)
_cell_measurement_reflns_used    5782
_cell_measurement_temperature    293.60(10)
_cell_measurement_theta_max      69.5590
_cell_measurement_theta_min      6.6370
_cell_volume                     1131.72(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.60(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_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    -36.00  17.00   1.00    1.00    --    0.00 -57.00   0.00   53
  2  ω    -19.00  26.00   1.00    1.00    --    0.00 -38.00  90.00   45
  3  ω      1.00  91.00   1.00    1.00    --   54.00 -99.00   0.00   90
  4  ω     68.00 116.00   1.00    2.00    --  108.00-111.00  60.00   48
  5  ω     47.00 105.00   1.00    2.00    --  108.00 -63.00 -60.00   58
  6  ω     37.00 112.00   1.00    2.00    --  108.00-111.00 -60.00   75
  7  ω     41.00 126.00   1.00    2.00    --  108.00 -50.00  90.00   85
  8  ω     60.00 149.00   1.00    1.00    --   80.00  52.00  11.00   89
  9  ω    124.00 158.00   1.00    2.00    --  108.00  63.00 -30.00   34
 10  ω    122.00 149.00   1.00    2.00    --   92.00  75.00 -98.06   27
 11  ω    118.00 164.00   1.00    2.00    --   96.00  75.00-155.27   46
 12  ω     89.00 138.00   1.00    1.00    --   68.00  74.00-108.12   49
 13  ω     87.00 112.00   1.00    2.00    --  108.00  63.00 -30.00   25
 14  ω     86.00 119.00   1.00    2.00    --  108.00  50.00   0.00   33
 15  ω    118.00 144.00   1.00    2.00    --  100.00  76.00  28.63   26
 16  ω    118.00 159.00   1.00    2.00    --   92.00  73.00  54.42   41
 17  ω    124.00 171.00   1.00    2.00    --  108.00 111.00  60.00   47
 18  ω    100.00 128.00   1.00    1.00    --   60.00  76.00 119.59   28
 19  ω     97.00 128.00   1.00    1.00    --   60.00  74.00 168.66   31
 20  ω     86.00 176.00   1.00    2.00    --  108.00  63.00  90.00   90
 21  ω     87.00 117.00   1.00    1.00    --   60.00  67.00  62.32   30
 22  ω     80.00 132.00   1.00    1.00    --   64.00  68.00  82.39   52
 23  ω     87.00 153.00   1.00    2.00    --  108.00  63.00  60.00   66
 24  ω     88.00 116.00   1.00    2.00    --  108.00  63.00   0.00   28
 25  ω     78.00 157.00   1.00    2.00    --  108.00  77.00 -60.00   79
 26  ω     79.00 174.00   1.00    2.00    --  108.00  77.00-180.00   95
 27  ω     78.00 157.00   1.00    2.00    --  108.00  77.00-150.00   79
 28  ω     78.00 145.00   1.00    2.00    --  108.00  77.00   0.00   67
 29  ω     78.00 147.00   1.00    2.00    --  108.00  77.00 -90.00   69
 30  ω     79.00 170.00   1.00    2.00    --  108.00  77.00-120.00   91
 31  ω     78.00 104.00   1.00    2.00    --  108.00  77.00  60.00   26
 32  ω     80.00 108.00   1.00    2.00    --  108.00  77.00  90.00   28
 33  ω     78.00 170.00   1.00    2.00    --  108.00  77.00 150.00   92
 34  ω     79.00 163.00   1.00    2.00    --  108.00  77.00 120.00   84
 35  ω     71.00  97.00   1.00    2.00    --  100.00  76.00  28.63   26
 36  ω     64.00  90.00   1.00    2.00    --   92.00  73.00  54.42   26
 37  ω     41.00  67.00   1.00    1.00    --   64.00  68.00  82.39   26
 38  ω     45.00  84.00   1.00    1.00    --   68.00  45.00  97.59   39
 39  ω     61.00  87.00   1.00    2.00    --   88.00  71.00 155.17   26
 40  ω     51.00  79.00   1.00    1.00    --   72.00  60.00 171.85   28
 41  ω     32.00  60.00   1.00    1.00    --   60.00  76.00 119.59   28
 42  ω     36.00  62.00   1.00    1.00    --   60.00  67.00  62.32   26
 43  ω     41.00  74.00   1.00    1.00    --   64.00  65.00  22.76   33
 44  ω     43.00 116.00   1.00    1.00    --   72.00  76.00 -40.06   73
 45  ω     64.00  94.00   1.00    2.00    --   84.00  54.00 -99.32   30
 46  ω     68.00  94.00   1.00    2.00    --   96.00  75.00-155.27   26
 47  ω     63.00  90.00   1.00    2.00    --   92.00  75.00 -98.06   27
 48  ω     66.00 143.00   1.00    2.00    --   92.00  70.00-171.30   77
 49  ω     57.00 150.00   1.00    2.00    --  108.00 178.00 -30.00   93
 50  ω     40.00  80.00   1.00    1.00    --   68.00  74.00-108.12   40
 51  ω     33.00 117.00   1.00    1.00    --   60.00  71.00-139.72   84
 52  ω     32.00  65.00   1.00    1.00    --   60.00  75.00 -62.56   33
 53  ω     28.00  58.00   1.00    1.00    --   56.00  76.00-117.87   30
 54  ω     20.00  45.00   1.00    1.00    --   52.00  81.00 -68.18   25
 55  ω     29.00  56.00   1.00    1.00    --   56.00  76.00 -38.95   27
 56  ω     19.00  44.00   1.00    1.00    --   52.00  82.00   6.17   25
 57  ω     11.00  36.00   1.00    1.00    --   44.00  83.00  50.74   25
 58  ω     16.00  45.00   1.00    1.00    --   48.00  82.00  70.63   29
 59  ω     25.00  61.00   1.00    1.00    --   54.00  77.00 150.00   36
 60  ω     34.00  60.00   1.00    1.00    --   60.00  74.00 168.66   26
 61  ω      1.00  26.00   1.00    1.00    --   40.00  93.00 145.98   25
 62  ω    -19.00  69.00   1.00    1.00    --    0.00  57.00 150.00   88
 63  ω    -29.00   7.00   1.00    1.00    --   20.00 111.00 -39.03   36
 64  ω      3.00  30.00   1.00    1.00    --   40.00  89.00 -55.31   27
 65  ω     16.00  41.00   1.00    1.00    --   48.00  80.00-144.78   25
 66  ω    -20.00   5.00   1.00    1.00    --   32.00 116.00-136.38   25
 67  ω    -53.00 -21.00   1.00    1.00    --    0.00 -38.00  90.00   32
 68  ω    -64.00 -38.00   1.00    1.00    --    0.00 -57.00   0.00   26
 69  ω      1.00  94.00   1.00    1.00    --   54.00 -99.00-180.00   93
 70  ω     39.00 126.00   1.00    2.00    --  108.00 -91.00  90.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0443660000
_diffrn_orient_matrix_UB_12      0.1552244000
_diffrn_orient_matrix_UB_13      0.0158515000
_diffrn_orient_matrix_UB_21      -0.1380801000
_diffrn_orient_matrix_UB_22      0.0028626000
_diffrn_orient_matrix_UB_23      0.0198481000
_diffrn_orient_matrix_UB_31      0.0656312000
_diffrn_orient_matrix_UB_32      0.0393041000
_diffrn_orient_matrix_UB_33      0.1461993000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16230
_diffrn_reflns_point_group_measured_fraction_full 0.909
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        66.579
_diffrn_reflns_theta_max         66.579
_diffrn_reflns_theta_min         4.569
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_description       plate
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.0(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         7278
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0713
_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)+(0.1389P)²+0.0491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2089
_refine_ls_wR_factor_ref         0.2322
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_full    0.819
_reflns_Friedel_fraction_max     0.819
_reflns_number_gt                5727
_reflns_number_total             7278
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob02055b2.cif
_cod_data_source_block           zhuangzhy_1014-1
_cod_depositor_comments
'Adding full bibliography for 7158361--7158363.cif.'
_cod_original_cell_volume        1131.72(9)
_cod_database_code               7158363
_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   0.969
_shelx_estimated_absorpt_t_min   0.917
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00L(H00L), C00N(H00N), C00X(H00X), C01F(H01F)
2.b Secondary CH2 refined with riding coordinates:
 C00I(H00A,H00B), C00M(H00F,H00G), C00S(H00H,H00I), C00Y(H00C,H00D), C014(H01A,
 H01B), C015(H01S,H01T), C016(H01U,H01V), C01B(H01X,H01Y), C01E(H01C,H01D),
 C01H(H01E,H01H)
2.c Aromatic/amide H refined with riding coordinates:
 C00D(H00E), C00J(H00J), C00K(H00K), C00O(H00O), C00R(H00R), C00V(H00V),
 C00W(H00W), C012(H012), C013(H013), C017(H017), C018(H018), C01A(H01W),
 C01C(H01Z), C01G(H01G), C01I(H01), C01K(H01K)
2.d Idealised Me refined as rotating group:
 C00Z(H00M,H00P,H00Q), C010(H01P,H01Q,H01R), C01L(H01I,H01J,H01L), C01N(H01M,
 H01N,H01O), C3(H3A,H3B,H3C), C1(H1A,H1B,H1C)
2.e Idealised tetrahedral OH refined as rotating group:
 O007(H007), O009(H009)
;
_olex2_date_sample_data_collection 2020-10-14
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.819
_oxdiff_exptl_absorpt_empirical_full_min 0.343
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
O001 O 0.5816(4) 0.2943(4) 0.5745(4) 0.0705(9) Uani 1 1 d . . . . .
O002 O 0.4367(3) 0.6936(4) 0.3390(3) 0.0631(8) Uani 1 1 d . . . . .
O003 O 0.8284(4) 0.6877(5) 0.6026(4) 0.0887(12) Uani 1 1 d . . . . .
O004 O 0.2202(5) 0.6503(5) 0.6053(5) 0.0958(14) Uani 1 1 d . . . . .
C005 C 0.4959(6) 0.6616(5) 0.6583(5) 0.0698(13) Uani 1 1 d . . . . .
O006 O 0.1927(4) 0.3102(5) 0.3131(5) 0.0919(13) Uani 1 1 d . . . . .
O007 O 0.4386(6) 0.6477(6) 0.7505(4) 0.0961(14) Uani 1 1 d . . . . .
H007 H 0.370160 0.670086 0.739349 0.144 Uiso 1 1 calc GR . . . .
C008 C 0.6969(6) 0.6829(5) 0.5915(5) 0.0662(12) Uani 1 1 d . . . . .
O009 O 0.5794(6) 0.3434(6) 0.1629(4) 0.0986(14) Uani 1 1 d . . . . .
H009 H 0.655332 0.335527 0.181200 0.148 Uiso 1 1 calc GR . . . .
C00A C 1.0233(6) 0.2530(7) 0.6150(7) 0.0786(16) Uani 1 1 d . . . . .
O00B O 0.7963(5) 0.3370(6) 0.3064(5) 0.1016(15) Uani 1 1 d . . . . .
C00C C 0.4923(5) 0.6860(5) 0.4562(4) 0.0568(10) Uani 1 1 d . . . . .
C00D C 0.4988(5) 0.6507(6) 0.1459(5) 0.0637(12) Uani 1 1 d . . . . .
H00E H 0.500816 0.561159 0.121789 0.076 Uiso 1 1 calc R . . . .
C00E C 0.4183(5) 0.6694(5) 0.5420(5) 0.0618(12) Uani 1 1 d . . . . .
C00F C 0.5519(5) 0.7367(6) 0.2855(5) 0.0636(12) Uani 1 1 d . . . . .
C00G C 0.2772(6) 0.6681(6) 0.5246(6) 0.0679(13) Uani 1 1 d . . . . .
C00H C 0.3924(5) 0.2990(5) 0.4368(6) 0.0673(13) Uani 1 1 d . . . . .
C00I C 0.8160(6) 0.2949(7) 0.5040(6) 0.0729(14) Uani 1 1 d . . . . .
H00A H 0.759776 0.208670 0.508399 0.088 Uiso 1 1 calc R . . . .
H00B H 0.828302 0.369539 0.581001 0.088 Uiso 1 1 calc R . . . .
C00J C 1.1031(8) 0.3519(7) 0.7310(8) 0.0932(19) Uani 1 1 d . . . . .
H00J H 1.113651 0.444103 0.741991 0.112 Uiso 1 1 calc R . . . .
C00K C 0.6303(6) 0.6669(6) 0.6812(5) 0.0736(15) Uani 1 1 d . . . . .
H00K H 0.676794 0.659766 0.757454 0.088 Uiso 1 1 calc R . . . .
C00L C 0.2819(6) 0.8122(7) -0.0047(6) 0.0831(15) Uani 1 1 d . . . . .
H00L H 0.273991 0.766993 -0.094542 0.100 Uiso 1 1 calc R . . . .
C00M C 0.4591(6) 0.9106(6) 0.2231(6) 0.0774(13) Uani 1 1 d . . . . .
H00F H 0.480657 1.009071 0.238075 0.093 Uiso 1 1 calc R . . . .
H00G H 0.378550 0.877670 0.248700 0.093 Uiso 1 1 calc R . . . .
C00N C 0.5632(7) 0.1318(7) 0.8244(6) 0.0796(15) Uani 1 1 d . . . . .
H00N H 0.502666 0.126315 0.878006 0.095 Uiso 1 1 calc R . . . .
C00O C 0.4494(6) 0.6956(6) 0.0560(5) 0.0730(13) Uani 1 1 d . . . . .
H00O H 0.426138 0.638439 -0.029058 0.088 Uiso 1 1 calc R . . . .
C00P C 0.5993(5) 0.3187(5) 0.3710(5) 0.0633(12) Uani 1 1 d . . . . .
C00Q C 0.5270(5) 0.3033(5) 0.4584(5) 0.0631(12) Uani 1 1 d . . . . .
C00R C 0.4313(7) 0.1004(7) 0.6017(7) 0.0884(18) Uani 1 1 d . . . . .
H00R H 0.377641 0.039695 0.518825 0.106 Uiso 1 1 calc R . . . .
C00S C 0.6700(6) 0.7078(7) 0.3648(6) 0.0754(15) Uani 1 1 d . . . . .
H00H H 0.679204 0.623013 0.316483 0.090 Uiso 1 1 calc R . . . .
H00I H 0.756931 0.784274 0.391172 0.090 Uiso 1 1 calc R . . . .
C00T C 0.4664(6) 0.2526(6) 0.6276(6) 0.0677(13) Uani 1 1 d . . . . .
C00U C 0.6277(5) 0.6935(6) 0.4774(5) 0.0627(12) Uani 1 1 d . . . . .
C00V C 1.0083(8) 0.1165(8) 0.6046(9) 0.106(2) Uani 1 1 d . . . . .
H00V H 0.953763 0.045157 0.527179 0.128 Uiso 1 1 calc R . . . .
C00W C 1.1517(9) 0.1876(10) 0.8192(10) 0.109(2) Uani 1 1 d . . . . .
H00W H 1.194792 0.165907 0.887835 0.131 Uiso 1 1 calc R . . . .
C00X C 0.4273(6) 0.8311(7) 0.0782(6) 0.0803(15) Uani 1 1 d . . . . .
H00X H 0.494001 0.888561 0.049059 0.096 Uiso 1 1 calc R . . . .
C00Y C 0.3491(6) 0.2867(7) 0.5511(6) 0.0766(15) Uani 1 1 d . . . . .
H00C H 0.260586 0.212609 0.525444 0.092 Uiso 1 1 calc R . . . .
H00D H 0.343769 0.373140 0.600692 0.092 Uiso 1 1 calc R . . . .
C00Z C 0.9068(8) 0.6809(9) 0.7191(7) 0.102(2) Uani 1 1 d . . . . .
H00M H 0.996970 0.684301 0.715060 0.153 Uiso 1 1 calc GR . . . .
H00P H 0.860553 0.595568 0.729517 0.153 Uiso 1 1 calc GR . . . .
H00Q H 0.915671 0.758135 0.790833 0.153 Uiso 1 1 calc GR . . . .
C010 C 0.1684(6) 0.7175(7) 0.0232(7) 0.0872(15) Uani 1 1 d . . . . .
H01P H 0.180427 0.629679 0.012168 0.131 Uiso 1 1 calc GR . . . .
H01Q H 0.080775 0.703564 -0.034896 0.131 Uiso 1 1 calc GR . . . .
H01R H 0.171330 0.758657 0.110288 0.131 Uiso 1 1 calc GR . . . .
C011 C 0.7400(6) 0.3187(6) 0.3884(6) 0.0733(14) Uani 1 1 d . . . . .
C012 C 1.0724(10) 0.0843(9) 0.7066(11) 0.111(3) Uani 1 1 d . . . . .
H012 H 1.061101 -0.007679 0.697716 0.134 Uiso 1 1 calc R . . . .
C013 C -0.1664(8) 0.6757(9) 0.0918(9) 0.103(2) Uani 1 1 d . . . . .
H013 H -0.232470 0.605627 0.018555 0.124 Uiso 1 1 calc R . . . .
C014 C 0.5190(7) 0.3319(6) 0.7691(6) 0.0753(14) Uani 1 1 d . . . . .
H01A H 0.441849 0.322463 0.802526 0.090 Uiso 1 1 calc R . . . .
H01B H 0.563724 0.429713 0.784162 0.090 Uiso 1 1 calc R . . . .
C015 C 0.0621(7) 0.7030(10) 0.4117(8) 0.101(2) Uani 1 1 d . . . . .
H01S H 0.001295 0.614119 0.406981 0.121 Uiso 1 1 calc R . . . .
H01T H 0.073338 0.771891 0.492323 0.121 Uiso 1 1 calc R . . . .
C016 C 0.5820(6) 0.8880(6) 0.3039(6) 0.0777(15) Uani 1 1 d . . . . .
H01U H 0.662808 0.922979 0.279248 0.093 Uiso 1 1 calc R . . . .
H01V H 0.602547 0.940058 0.394226 0.093 Uiso 1 1 calc R . . . .
C017 C 0.3881(6) 0.3264(6) 0.2337(6) 0.0746(14) Uani 1 1 d . . . . .
H017 H 0.341192 0.333744 0.157678 0.089 Uiso 1 1 calc R . . . .
C018 C -0.0392(11) 0.9096(9) 0.2069(11) 0.116(3) Uani 1 1 d . . . . .
H018 H -0.015823 1.002106 0.212428 0.139 Uiso 1 1 calc R . . . .
C019 C -0.0046(6) 0.7417(8) 0.3017(7) 0.0857(18) Uani 1 1 d . . . . .
C01A C -0.1005(7) 0.6414(7) 0.1906(8) 0.0896(19) Uani 1 1 d . . . . .
H01W H -0.121372 0.548202 0.182100 0.107 Uiso 1 1 calc R . . . .
C01B C 0.2014(5) 0.6936(6) 0.4110(6) 0.0719(14) Uani 1 1 d . . . . .
H01X H 0.188300 0.619097 0.333489 0.086 Uiso 1 1 calc R . . . .
H01Y H 0.258633 0.779556 0.407002 0.086 Uiso 1 1 calc R . . . .
C01C C 0.0263(7) 0.8773(8) 0.3085(8) 0.0937(19) Uani 1 1 d . . . . .
H01Z H 0.091506 0.948017 0.381766 0.112 Uiso 1 1 calc R . . . .
C01D C 0.3236(6) 0.3118(6) 0.3252(6) 0.0730(14) Uani 1 1 d . . . . .
C01E C 0.6220(9) 0.2800(7) 0.8413(7) 0.097(2) Uani 1 1 d . . . . .
H01C H 0.701528 0.294765 0.811088 0.116 Uiso 1 1 calc R . . . .
H01D H 0.653993 0.334694 0.932368 0.116 Uiso 1 1 calc R . . . .
C01F C 0.6620(9) 0.0563(9) 0.8645(9) 0.113(2) Uani 1 1 d . . . . .
H01F H 0.604600 -0.039632 0.848369 0.135 Uiso 1 1 calc R . . . .
C01G C 1.1696(9) 0.3219(9) 0.8340(9) 0.106(2) Uani 1 1 d . . . . .
H01G H 1.225190 0.392613 0.911571 0.127 Uiso 1 1 calc R . . . .
C01H C 0.9566(8) 0.2874(10) 0.5032(8) 0.104(2) Uani 1 1 d . . . . .
H01E H 0.945943 0.217102 0.423647 0.125 Uiso 1 1 calc R . . . .
H01H H 1.016066 0.376039 0.506008 0.125 Uiso 1 1 calc R . . . .
C01I C -0.1365(9) 0.8095(10) 0.0995(9) 0.107(2) Uani 1 1 d . . . . .
H01 H -0.181605 0.832449 0.032783 0.128 Uiso 1 1 calc R . . . .
C01J C 0.5226(7) 0.3299(6) 0.2560(5) 0.0735(14) Uani 1 1 d . . . . .
C01K C 0.4713(9) 0.0470(7) 0.6883(8) 0.105(2) Uani 1 1 d . . . . .
H01K H 0.441059 -0.049334 0.664103 0.126 Uiso 1 1 calc R . . . .
C01L C 0.1128(8) 0.3150(10) 0.1981(9) 0.110(2) Uani 1 1 d . . . . .
H01I H 0.097312 0.233421 0.127457 0.165 Uiso 1 1 calc GR . . . .
H01J H 0.161209 0.396239 0.182614 0.165 Uiso 1 1 calc GR . . . .
H01L H 0.025716 0.318699 0.205904 0.165 Uiso 1 1 calc GR . . . .
C01N C 0.7590(12) 0.0498(12) 0.7847(13) 0.163(5) Uani 1 1 d . . . . .
H01M H 0.811467 -0.005680 0.806670 0.244 Uiso 1 1 calc GR . . . .
H01N H 0.820762 0.142122 0.802346 0.244 Uiso 1 1 calc GR . . . .
H01O H 0.706069 0.009043 0.694863 0.244 Uiso 1 1 calc GR . . . .
C3 C 0.7362(13) 0.1205(11) 1.0030(11) 0.160(5) Uani 1 1 d . . . . .
H3A H 0.672443 0.102345 1.049749 0.240 Uiso 1 1 calc GR . . . .
H3B H 0.778529 0.219036 1.024842 0.240 Uiso 1 1 calc GR . . . .
H3C H 0.806163 0.082182 1.025131 0.240 Uiso 1 1 calc GR . . . .
C1 C 0.2641(10) 0.9510(10) 0.0048(11) 0.131(3) Uani 1 1 d . . . . .
H1A H 0.346694 1.014950 0.003079 0.197 Uiso 1 1 calc GR . . . .
H1B H 0.247070 0.987783 0.084007 0.197 Uiso 1 1 calc GR . . . .
H1C H 0.187399 0.937653 -0.066533 0.197 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C00Q O001 C00T 107.8(4) . . ?
C00C O002 C00F 107.9(3) . . ?
C008 O003 C00Z 117.3(5) . . ?
O007 C005 C00E 120.5(5) . . ?
O007 C005 C00K 117.1(5) . . ?
C00K C005 C00E 122.3(5) . . ?
C01D O006 C01L 119.2(6) . . ?
C005 O007 H007 109.5 . . ?
O003 C008 C00K 125.8(5) . . ?
O003 C008 C00U 114.3(5) . . ?
C00K C008 C00U 119.9(5) . . ?
C01J O009 H009 109.5 . . ?
C00J C00A C00V 116.1(7) . . ?
C00J C00A C01H 122.5(7) . . ?
C00V C00A C01H 121.3(7) . . ?
O002 C00C C00E 123.3(4) . . ?
O002 C00C C00U 111.8(4) . . ?
C00U C00C C00E 124.9(5) . . ?
C00F C00D H00E 118.6 . . ?
C00O C00D H00E 118.6 . . ?
C00O C00D C00F 122.9(5) . . ?
C005 C00E C00G 120.0(5) . . ?
C00C C00E C005 114.0(5) . . ?
C00C C00E C00G 125.9(5) . . ?
O002 C00F C00S 104.0(4) . . ?
O002 C00F C016 106.6(4) . . ?
C00D C00F O002 106.5(4) . . ?
C00D C00F C00S 114.3(5) . . ?
C00D C00F C016 110.8(5) . . ?
C016 C00F C00S 113.9(5) . . ?
O004 C00G C00E 120.8(6) . . ?
O004 C00G C01B 118.7(5) . . ?
C00E C00G C01B 120.5(4) . . ?
C00Q C00H C00Y 109.3(5) . . ?
C01D C00H C00Q 119.7(5) . . ?
C01D C00H C00Y 130.9(5) . . ?
H00A C00I H00B 107.7 . . ?
C011 C00I H00A 108.8 . . ?
C011 C00I H00B 108.8 . . ?
C011 C00I C01H 113.9(5) . . ?
C01H C00I H00A 108.8 . . ?
C01H C00I H00B 108.8 . . ?
C00A C00J H00J 118.4 . . ?
C00A C00J C01G 123.1(7) . . ?
C01G C00J H00J 118.4 . . ?
C005 C00K C008 120.5(5) . . ?
C005 C00K H00K 119.8 . . ?
C008 C00K H00K 119.8 . . ?
C00X C00L H00L 106.6 . . ?
C010 C00L H00L 106.6 . . ?
C010 C00L C00X 112.7(5) . . ?
C010 C00L C1 111.8(6) . . ?
C1 C00L H00L 106.6 . . ?
C1 C00L C00X 112.0(6) . . ?
H00F C00M H00G 108.2 . . ?
C00X C00M H00F 109.7 . . ?
C00X C00M H00G 109.7 . . ?
C016 C00M H00F 109.7 . . ?
C016 C00M H00G 109.7 . . ?
C016 C00M C00X 110.0(5) . . ?
C01E C00N H00N 106.0 . . ?
C01E C00N C01F 119.0(6) . . ?
C01E C00N C01K 111.3(5) . . ?
C01F C00N H00N 106.0 . . ?
C01K C00N H00N 106.0 . . ?
C01K C00N C01F 107.8(6) . . ?
C00D C00O H00O 117.3 . . ?
C00D C00O C00X 125.4(5) . . ?
C00X C00O H00O 117.3 . . ?
C00Q C00P C011 125.0(5) . . ?
C00Q C00P C01J 114.7(5) . . ?
C01J C00P C011 120.3(5) . . ?
O001 C00Q C00H 112.5(5) . . ?
O001 C00Q C00P 124.1(5) . . ?
C00H C00Q C00P 123.4(5) . . ?
C00T C00R H00R 117.9 . . ?
C01K C00R H00R 117.9 . . ?
C01K C00R C00T 124.1(6) . . ?
C00F C00S H00H 111.1 . . ?
C00F C00S H00I 111.1 . . ?
H00H C00S H00I 109.0 . . ?
C00U C00S C00F 103.4(5) . . ?
C00U C00S H00H 111.1 . . ?
C00U C00S H00I 111.1 . . ?
O001 C00T C00Y 104.6(4) . . ?
C00R C00T O001 105.7(5) . . ?
C00R C00T C00Y 112.7(5) . . ?
C00R C00T C014 110.8(5) . . ?
C014 C00T O001 107.8(4) . . ?
C014 C00T C00Y 114.5(5) . . ?
C008 C00U C00S 131.9(5) . . ?
C00C C00U C008 118.4(5) . . ?
C00C C00U C00S 109.6(5) . . ?
C00A C00V H00V 119.2 . . ?
C012 C00V C00A 121.7(8) . . ?
C012 C00V H00V 119.2 . . ?
C012 C00W H00W 119.4 . . ?
C012 C00W C01G 121.2(9) . . ?
C01G C00W H00W 119.4 . . ?
C00L C00X C00M 112.7(5) . . ?
C00L C00X H00X 106.7 . . ?
C00M C00X H00X 106.7 . . ?
C00O C00X C00L 111.5(5) . . ?
C00O C00X C00M 112.0(4) . . ?
C00O C00X H00X 106.7 . . ?
C00H C00Y C00T 102.2(5) . . ?
C00H C00Y H00C 111.3 . . ?
C00H C00Y H00D 111.3 . . ?
C00T C00Y H00C 111.3 . . ?
C00T C00Y H00D 111.3 . . ?
H00C C00Y H00D 109.2 . . ?
O003 C00Z H00M 109.5 . . ?
O003 C00Z H00P 109.5 . . ?
O003 C00Z H00Q 109.5 . . ?
H00M C00Z H00P 109.5 . . ?
H00M C00Z H00Q 109.5 . . ?
H00P C00Z H00Q 109.5 . . ?
C00L C010 H01P 109.5 . . ?
C00L C010 H01Q 109.5 . . ?
C00L C010 H01R 109.5 . . ?
H01P C010 H01Q 109.5 . . ?
H01P C010 H01R 109.5 . . ?
H01Q C010 H01R 109.5 . . ?
O00B C011 C00I 119.8(5) . . ?
O00B C011 C00P 119.9(6) . . ?
C00P C011 C00I 120.3(5) . . ?
C00V C012 H012 120.3 . . ?
C00W C012 C00V 119.4(8) . . ?
C00W C012 H012 120.3 . . ?
C01A C013 H013 119.5 . . ?
C01I C013 H013 119.5 . . ?
C01I C013 C01A 121.0(8) . . ?
C00T C014 H01A 109.3 . . ?
C00T C014 H01B 109.3 . . ?
C00T C014 C01E 111.7(5) . . ?
H01A C014 H01B 107.9 . . ?
C01E C014 H01A 109.3 . . ?
C01E C014 H01B 109.3 . . ?
H01S C015 H01T 107.8 . . ?
C019 C015 H01S 109.0 . . ?
C019 C015 H01T 109.0 . . ?
C019 C015 C01B 112.9(5) . . ?
C01B C015 H01S 109.0 . . ?
C01B C015 H01T 109.0 . . ?
C00F C016 C00M 111.4(4) . . ?
C00F C016 H01U 109.3 . . ?
C00F C016 H01V 109.3 . . ?
C00M C016 H01U 109.3 . . ?
C00M C016 H01V 109.3 . . ?
H01U C016 H01V 108.0 . . ?
C01D C017 H017 120.2 . . ?
C01J C017 H017 120.2 . . ?
C01J C017 C01D 119.6(6) . . ?
C01C C018 H018 119.3 . . ?
C01I C018 H018 119.3 . . ?
C01I C018 C01C 121.5(8) . . ?
C01A C019 C015 120.9(7) . . ?
C01C C019 C015 121.7(7) . . ?
C01C C019 C01A 117.4(7) . . ?
C013 C01A H01W 119.3 . . ?
C019 C01A C013 121.4(7) . . ?
C019 C01A H01W 119.3 . . ?
C00G C01B C015 114.9(5) . . ?
C00G C01B H01X 108.5 . . ?
C00G C01B H01Y 108.5 . . ?
C015 C01B H01X 108.5 . . ?
C015 C01B H01Y 108.5 . . ?
H01X C01B H01Y 107.5 . . ?
C018 C01C H01Z 119.8 . . ?
C019 C01C C018 120.4(7) . . ?
C019 C01C H01Z 119.8 . . ?
O006 C01D C00H 116.0(6) . . ?
O006 C01D C017 123.8(6) . . ?
C00H C01D C017 120.2(5) . . ?
C00N C01E C014 113.3(6) . . ?
C00N C01E H01C 108.9 . . ?
C00N C01E H01D 108.9 . . ?
C014 C01E H01C 108.9 . . ?
C014 C01E H01D 108.9 . . ?
H01C C01E H01D 107.7 . . ?
C00N C01F H01F 107.3 . . ?
C01N C01F C00N 112.4(8) . . ?
C01N C01F H01F 107.3 . . ?
C3 C01F C00N 109.8(7) . . ?
C3 C01F H01F 107.3 . . ?
C3 C01F C01N 112.4(10) . . ?
C00J C01G H01G 120.7 . . ?
C00W C01G C00J 118.5(8) . . ?
C00W C01G H01G 120.7 . . ?
C00A C01H C00I 111.8(5) . . ?
C00A C01H H01E 109.3 . . ?
C00A C01H H01H 109.3 . . ?
C00I C01H H01E 109.3 . . ?
C00I C01H H01H 109.3 . . ?
H01E C01H H01H 107.9 . . ?
C013 C01I C018 118.4(9) . . ?
C013 C01I H01 120.8 . . ?
C018 C01I H01 120.8 . . ?
O009 C01J C00P 120.8(5) . . ?
O009 C01J C017 116.8(6) . . ?
C017 C01J C00P 122.4(5) . . ?
C00N C01K H01K 118.0 . . ?
C00R C01K C00N 124.1(6) . . ?
C00R C01K H01K 118.0 . . ?
O006 C01L H01I 109.5 . . ?
O006 C01L H01J 109.5 . . ?
O006 C01L H01L 109.5 . . ?
H01I C01L H01J 109.5 . . ?
H01I C01L H01L 109.5 . . ?
H01J C01L H01L 109.5 . . ?
C01F C01N H01M 109.5 . . ?
C01F C01N H01N 109.5 . . ?
C01F C01N H01O 109.5 . . ?
H01M C01N H01N 109.5 . . ?
H01M C01N H01O 109.5 . . ?
H01N C01N H01O 109.5 . . ?
C01F C3 H3A 109.5 . . ?
C01F C3 H3B 109.5 . . ?
C01F C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C00L C1 H1A 109.5 . . ?
C00L C1 H1B 109.5 . . ?
C00L C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
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
O001 C00Q 1.356(7) . ?
O001 C00T 1.494(6) . ?
O002 C00C 1.364(5) . ?
O002 C00F 1.500(6) . ?
O003 C008 1.360(7) . ?
O003 C00Z 1.429(7) . ?
O004 C00G 1.234(7) . ?
C005 O007 1.344(7) . ?
C005 C00E 1.429(7) . ?
C005 C00K 1.375(9) . ?
O006 C01D 1.361(7) . ?
O006 C01L 1.412(9) . ?
O007 H007 0.8200 . ?
C008 C00K 1.384(8) . ?
C008 C00U 1.389(7) . ?
O009 H009 0.8200 . ?
O009 C01J 1.350(7) . ?
C00A C00J 1.357(10) . ?
C00A C00V 1.391(11) . ?
C00A C01H 1.495(10) . ?
O00B C011 1.243(7) . ?
C00C C00E 1.399(7) . ?
C00C C00U 1.380(7) . ?
C00D H00E 0.9300 . ?
C00D C00F 1.491(8) . ?
C00D C00O 1.306(7) . ?
C00E C00G 1.463(8) . ?
C00F C00S 1.528(8) . ?
C00F C016 1.503(8) . ?
C00G C01B 1.493(8) . ?
C00H C00Q 1.381(7) . ?
C00H C00Y 1.496(8) . ?
C00H C01D 1.375(8) . ?
C00I H00A 0.9700 . ?
C00I H00B 0.9700 . ?
C00I C011 1.503(9) . ?
C00I C01H 1.519(8) . ?
C00J H00J 0.9300 . ?
C00J C01G 1.387(10) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9800 . ?
C00L C00X 1.546(8) . ?
C00L C010 1.498(8) . ?
C00L C1 1.523(10) . ?
C00M H00F 0.9700 . ?
C00M H00G 0.9700 . ?
C00M C00X 1.548(8) . ?
C00M C016 1.536(8) . ?
C00N H00N 0.9800 . ?
C00N C01E 1.474(9) . ?
C00N C01F 1.550(10) . ?
C00N C01K 1.504(10) . ?
C00O H00O 0.9300 . ?
C00O C00X 1.494(9) . ?
C00P C00Q 1.401(7) . ?
C00P C011 1.464(8) . ?
C00P C01J 1.429(8) . ?
C00R H00R 0.9300 . ?
C00R C00T 1.492(9) . ?
C00R C01K 1.310(10) . ?
C00S H00H 0.9700 . ?
C00S H00I 0.9700 . ?
C00S C00U 1.478(8) . ?
C00T C00Y 1.540(8) . ?
C00T C014 1.494(8) . ?
C00V H00V 0.9300 . ?
C00V C012 1.382(12) . ?
C00W H00W 0.9300 . ?
C00W C012 1.350(13) . ?
C00W C01G 1.352(11) . ?
C00X H00X 0.9800 . ?
C00Y H00C 0.9700 . ?
C00Y H00D 0.9700 . ?
C00Z H00M 0.9600 . ?
C00Z H00P 0.9600 . ?
C00Z H00Q 0.9600 . ?
C010 H01P 0.9600 . ?
C010 H01Q 0.9600 . ?
C010 H01R 0.9600 . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C013 C01A 1.376(11) . ?
C013 C01I 1.349(12) . ?
C014 H01A 0.9700 . ?
C014 H01B 0.9700 . ?
C014 C01E 1.532(10) . ?
C015 H01S 0.9700 . ?
C015 H01T 0.9700 . ?
C015 C019 1.507(10) . ?
C015 C01B 1.513(7) . ?
C016 H01U 0.9700 . ?
C016 H01V 0.9700 . ?
C017 H017 0.9300 . ?
C017 C01D 1.387(9) . ?
C017 C01J 1.382(9) . ?
C018 H018 0.9300 . ?
C018 C01C 1.385(12) . ?
C018 C01I 1.356(13) . ?
C019 C01A 1.373(10) . ?
C019 C01C 1.370(10) . ?
C01A H01W 0.9300 . ?
C01B H01X 0.9700 . ?
C01B H01Y 0.9700 . ?
C01C H01Z 0.9300 . ?
C01E H01C 0.9700 . ?
C01E H01D 0.9700 . ?
C01F H01F 0.9800 . ?
C01F C01N 1.521(13) . ?
C01F C3 1.465(13) . ?
C01G H01G 0.9300 . ?
C01H H01E 0.9700 . ?
C01H H01H 0.9700 . ?
C01I H01 0.9300 . ?
C01K H01K 0.9300 . ?
C01L H01I 0.9600 . ?
C01L H01J 0.9600 . ?
C01L H01L 0.9600 . ?
C01N H01M 0.9600 . ?
C01N H01N 0.9600 . ?
C01N H01O 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
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
O001 C00T C00Y C00H 17.8(6) . . . . ?
O001 C00T C014 C01E -71.3(6) . . . . ?
O002 C00C C00E C005 179.0(4) . . . . ?
O002 C00C C00E C00G -4.8(8) . . . . ?
O002 C00C C00U C008 -178.1(4) . . . . ?
O002 C00C C00U C00S 0.1(6) . . . . ?
O002 C00F C00S C00U -16.6(6) . . . . ?
O002 C00F C016 C00M -65.2(6) . . . . ?
O003 C008 C00K C005 -179.1(5) . . . . ?
O003 C008 C00U C00C 178.4(5) . . . . ?
O003 C008 C00U C00S 0.6(9) . . . . ?
O004 C00G C01B C015 3.4(9) . . . . ?
C005 C00E C00G O004 -5.2(8) . . . . ?
C005 C00E C00G C01B 172.5(5) . . . . ?
O007 C005 C00E C00C 179.0(5) . . . . ?
O007 C005 C00E C00G 2.5(8) . . . . ?
O007 C005 C00K C008 -179.2(5) . . . . ?
C00A C00J C01G C00W -1.5(12) . . . . ?
C00A C00V C012 C00W 0.0(12) . . . . ?
C00C O002 C00F C00D 138.6(4) . . . . ?
C00C O002 C00F C00S 17.5(5) . . . . ?
C00C O002 C00F C016 -103.1(4) . . . . ?
C00C C00E C00G O004 178.8(5) . . . . ?
C00C C00E C00G C01B -3.6(8) . . . . ?
C00D C00F C00S C00U -132.3(5) . . . . ?
C00D C00F C016 C00M 50.2(6) . . . . ?
C00D C00O C00X C00L -131.9(6) . . . . ?
C00D C00O C00X C00M -4.6(8) . . . . ?
C00E C005 C00K C008 1.2(8) . . . . ?
C00E C00C C00U C008 0.5(8) . . . . ?
C00E C00C C00U C00S 178.7(5) . . . . ?
C00E C00G C01B C015 -174.4(6) . . . . ?
C00F O002 C00C C00E 169.9(4) . . . . ?
C00F O002 C00C C00U -11.5(6) . . . . ?
C00F C00D C00O C00X -5.6(8) . . . . ?
C00F C00S C00U C008 -171.3(6) . . . . ?
C00F C00S C00U C00C 10.8(6) . . . . ?
C00J C00A C00V C012 -0.6(10) . . . . ?
C00J C00A C01H C00I -87.7(9) . . . . ?
C00K C005 C00E C00C -1.4(7) . . . . ?
C00K C005 C00E C00G -177.9(5) . . . . ?
C00K C008 C00U C00C -0.7(8) . . . . ?
C00K C008 C00U C00S -178.5(6) . . . . ?
C00O C00D C00F O002 97.8(6) . . . . ?
C00O C00D C00F C00S -148.0(5) . . . . ?
C00O C00D C00F C016 -17.7(7) . . . . ?
C00Q O001 C00T C00R 100.6(5) . . . . ?
C00Q O001 C00T C00Y -18.6(6) . . . . ?
C00Q O001 C00T C014 -140.9(4) . . . . ?
C00Q C00H C00Y C00T -11.8(6) . . . . ?
C00Q C00H C01D O006 -178.3(5) . . . . ?
C00Q C00H C01D C017 1.2(8) . . . . ?
C00Q C00P C011 O00B -178.0(6) . . . . ?
C00Q C00P C011 C00I 2.8(8) . . . . ?
C00Q C00P C01J O009 -179.1(5) . . . . ?
C00Q C00P C01J C017 0.3(8) . . . . ?
C00R C00T C00Y C00H -96.5(6) . . . . ?
C00R C00T C014 C01E 43.9(7) . . . . ?
C00S C00F C016 C00M -179.3(5) . . . . ?
C00T O001 C00Q C00H 11.8(6) . . . . ?
C00T O001 C00Q C00P -169.7(5) . . . . ?
C00T C00R C01K C00N -2.7(12) . . . . ?
C00T C014 C01E C00N -59.1(7) . . . . ?
C00U C008 C00K C005 -0.1(8) . . . . ?
C00U C00C C00E C005 0.5(7) . . . . ?
C00U C00C C00E C00G 176.8(5) . . . . ?
C00V C00A C00J C01G 1.4(10) . . . . ?
C00V C00A C01H C00I 93.4(8) . . . . ?
C00X C00M C016 C00F -60.4(6) . . . . ?
C00Y C00H C00Q O001 0.5(6) . . . . ?
C00Y C00H C00Q C00P -178.1(5) . . . . ?
C00Y C00H C01D O006 -1.6(9) . . . . ?
C00Y C00H C01D C017 177.8(6) . . . . ?
C00Y C00T C014 C01E 172.8(5) . . . . ?
C00Z O003 C008 C00K -2.5(9) . . . . ?
C00Z O003 C008 C00U 178.5(5) . . . . ?
C010 C00L C00X C00M -67.1(7) . . . . ?
C010 C00L C00X C00O 59.8(7) . . . . ?
C011 C00I C01H C00A -175.7(6) . . . . ?
C011 C00P C00Q O001 4.0(8) . . . . ?
C011 C00P C00Q C00H -177.7(5) . . . . ?
C011 C00P C01J O009 -1.3(8) . . . . ?
C011 C00P C01J C017 178.1(5) . . . . ?
C012 C00W C01G C00J 0.8(13) . . . . ?
C014 C00T C00Y C00H 135.6(5) . . . . ?
C015 C019 C01A C013 177.2(6) . . . . ?
C015 C019 C01C C018 -178.5(6) . . . . ?
C016 C00F C00S C00U 99.0(5) . . . . ?
C016 C00M C00X C00L 162.9(5) . . . . ?
C016 C00M C00X C00O 36.2(6) . . . . ?
C019 C015 C01B C00G 174.8(6) . . . . ?
C01A C013 C01I C018 0.4(12) . . . . ?
C01A C019 C01C C018 0.7(9) . . . . ?
C01B C015 C019 C01A 96.5(8) . . . . ?
C01B C015 C019 C01C -84.2(8) . . . . ?
C01C C018 C01I C013 -1.7(13) . . . . ?
C01C C019 C01A C013 -2.1(9) . . . . ?
C01D C00H C00Q O001 177.8(4) . . . . ?
C01D C00H C00Q C00P -0.7(8) . . . . ?
C01D C00H C00Y C00T 171.2(6) . . . . ?
C01D C017 C01J O009 179.6(5) . . . . ?
C01D C017 C01J C00P 0.2(8) . . . . ?
C01E C00N C01F C01N -63.7(10) . . . . ?
C01E C00N C01F C3 62.3(10) . . . . ?
C01E C00N C01K C00R -10.2(11) . . . . ?
C01F C00N C01E C014 166.0(6) . . . . ?
C01F C00N C01K C00R -142.3(8) . . . . ?
C01G C00W C012 C00V -0.1(13) . . . . ?
C01H C00A C00J C01G -177.6(7) . . . . ?
C01H C00A C00V C012 178.3(6) . . . . ?
C01H C00I C011 O00B -3.5(9) . . . . ?
C01H C00I C011 C00P 175.7(6) . . . . ?
C01I C013 C01A C019 1.5(11) . . . . ?
C01I C018 C01C C019 1.1(12) . . . . ?
C01J C00P C00Q O001 -178.3(5) . . . . ?
C01J C00P C00Q C00H 0.0(7) . . . . ?
C01J C00P C011 O00B 4.4(8) . . . . ?
C01J C00P C011 C00I -174.8(5) . . . . ?
C01J C017 C01D O006 178.5(5) . . . . ?
C01J C017 C01D C00H -0.9(9) . . . . ?
C01K C00N C01E C014 39.8(8) . . . . ?
C01K C00N C01F C01N 64.2(9) . . . . ?
C01K C00N C01F C3 -169.8(8) . . . . ?
C01K C00R C00T O001 101.4(8) . . . . ?
C01K C00R C00T C00Y -144.9(7) . . . . ?
C01K C00R C00T C014 -15.1(9) . . . . ?
C01L O006 C01D C00H -176.5(6) . . . . ?
C01L O006 C01D C017 4.0(9) . . . . ?
C1 C00L C00X C00M 59.9(7) . . . . ?
C1 C00L C00X C00O -173.2(6) . . . . ?
