#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:44:15 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281592 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/90/7159092.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_7159092
loop_
_publ_author_name
'Xu, Xin'
'Gao, Dandan'
'Wang, Jiahua'
'Tang, Xiang-Ying'
'Wang, Long'
_publ_section_title
;
 The B(C₆F₅)₃·H₂O
 promoted synthesis of fluoroalkylated 3,3',3''-trisindolylmethanes from
 fluorocarboxylic acids and indoles.
;
_journal_issue                   7
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1478
_journal_page_last               1486
_journal_paper_doi               10.1039/d2ob02241a
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C26 H21 F2 N3 O'
_chemical_formula_sum            'C26 H21 F2 N3 O'
_chemical_formula_weight         429.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2022-10-17 deposited with the CCDC.	2023-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                96.9030(10)
_cell_angle_beta                 93.4250(10)
_cell_angle_gamma                106.0050(10)
_cell_formula_units_Z            4
_cell_length_a                   9.31770(10)
_cell_length_b                   11.85180(10)
_cell_length_c                   19.9301(2)
_cell_measurement_reflns_used    38249
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.5880
_cell_measurement_theta_min      2.2490
_cell_volume                     2090.29(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -19.00   0.50    0.50    --    0.00 -21.00  86.00  138
  2  ω     32.00  77.00   0.50    0.50    --    0.00  21.00-107.00   90
  3  ω     15.00  59.00   0.50    0.50    --   94.60 -21.00  86.00   88
  4  ω    106.00 131.00   0.50    0.50    --   94.60  21.00-107.00   50
  5  ω     -8.00  17.00   0.50    0.50    --    0.00 -21.00  86.00   50
  6  ω    -29.00  30.00   0.50    0.50    --    0.00 -82.00-180.00  118
  7  ω      4.00  63.00   0.50    0.50    --   28.00  72.00 -33.65  118
  8  ω     76.00 103.00   0.50    0.50    --   28.00  72.00 -33.65   54
  9  ω    -42.00  55.00   0.50    0.50    --   36.00 -48.00-171.32  194
 10  ω     19.00  52.00   0.50    0.50    --   44.00  72.00  98.14   66
 11  ω     87.00 113.00   0.50    0.50    --   44.00  72.00  98.14   52
 12  ω     21.00  47.00   0.50    0.50    --   48.00  72.00  16.93   52
 13  ω     66.00  92.00   0.50    0.50    --   48.00  72.00  16.93   52
 14  ω     70.00  97.00   0.50    0.50    --   52.00  72.00-138.09   54
 15  ω     25.00  62.00   0.50    0.50    --   52.00  72.00-138.09   74
 16  ω     29.00  61.00   0.50    0.50    --   56.00  73.00 134.37   64
 17  ω    116.00 143.00   0.50    0.50    --   56.00  74.00 169.80   54
 18  ω     31.00  60.00   0.50    0.50    --   56.00  74.00 169.80   58
 19  ω     32.00  57.00   0.50    0.50    --   60.00  74.00 -77.28   50
 20  ω     36.00  74.00   0.50    0.50    --   64.00  75.00  16.28   76
 21  ω     36.00  73.00   0.50    0.50    --   64.00  75.00  77.29   74
 22  ω     45.00  76.00   0.50    0.50    --   72.00  74.00 -54.74   62
 23  ω     45.00  77.00   0.50    0.50    --   72.00  71.00 -88.93   64
 24  ω    104.00 161.00   0.50    0.50    --   72.00  75.00 146.01  114
 25  ω     44.00  79.00   0.50    0.50    --   72.00  75.00 146.01   70
 26  ω     45.00  80.00   0.50    0.50    --   72.00  73.00 -21.62   70
 27  ω     48.00  75.00   0.50    0.50    --   76.00  75.00 102.06   54
 28  ω     48.00  80.00   0.50    0.50    --   76.00  74.00  80.89   64
 29  ω     48.00  79.00   0.50    0.50    --   76.00  75.00 161.84   62
 30  ω     49.00  76.00   0.50    0.50    --   76.00  72.00-137.96   54
 31  ω    135.00 165.00   0.50    0.50    --   76.00  75.00-170.76   60
 32  ω     49.00  83.00   0.50    0.50    --   76.00  75.00-170.76   68
 33  ω     49.00  74.00   0.50    0.50    --   76.00  75.00  23.37   50
 34  ω    138.00 171.00   0.50    0.50    --   84.00  74.00 -37.74   66
 35  ω     58.00 135.00   0.50    0.50    --   84.00  74.00 -37.74  154
 36  ω      6.00 118.00   0.50    0.50    --   94.60 -61.00  90.00  224
 37  ω      5.00  31.00   0.50    0.50    --   94.60 -82.00 -30.00   52
 38  ω     55.00 124.00   0.50    0.50    --   94.60 -82.00-180.00  138
 39  ω      5.00 126.00   0.50    0.50    --   94.60 -82.00  90.00  242
 40  ω     67.00 116.00   0.50    0.50    --   94.60  75.00-112.96   98
 41  ω     72.00 167.00   0.50    0.50    --   94.60  55.00  27.83  190
 42  ω     81.00 175.00   0.50    0.50    --   94.60  45.00 -60.00  188
 43  ω     14.00  39.00   0.50    0.50    --   94.60 -82.00-180.00   50
 44  ω      6.00 105.00   0.50    0.50    --   94.60 -61.00 -30.00  198
 45  ω     73.00 116.00   0.50    0.50    --   94.60  61.00  90.00   86
 46  ω     72.00 162.00   0.50    0.50    --   94.60  61.00 -60.00  180
 47  ω     72.00 178.00   0.50    0.50    --   94.60  61.00   0.00  212
 48  ω     59.00 120.00   0.50    0.50    --   94.60 -77.00-150.00  122
 49  ω     32.00  57.00   0.50    0.50    --   94.60 -77.00-150.00   50
 50  ω    120.00 149.00   0.50    0.50    --   94.60  61.00  90.00   58
 51  ω     71.00 172.00   0.50    0.50    --   94.60  61.00-180.00  202
 52  ω     72.00 130.00   0.50    0.50    --   94.60  61.00 150.00  116
 53  ω    137.00 183.00   0.50    0.50    --   94.60  66.00  39.75   92
 54  ω     69.00 108.00   0.50    0.50    --   94.60  66.00  39.75   78
 55  ω    154.00 180.00   0.50    0.50    --   94.60  61.00-120.00   52
 56  ω     21.00 116.00   0.50    0.50    --   94.60 -82.00 -90.00  190
 57  ω     73.00 143.00   0.50    0.50    --   94.60  64.00 127.51  140
 58  ω    146.00 178.00   0.50    0.50    --   94.60  64.00 127.51   64
 59  ω     71.00 141.00   0.50    0.50    --   94.60  61.00-120.00  140
 60  ω     68.00 146.00   0.50    0.50    --   94.60  72.00-170.93  156
 61  ω     67.00 118.00   0.50    0.50    --   94.60 -82.00 -30.00  102
 62  ω     79.00 174.00   0.50    0.50    --   94.60  77.00  90.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1637627000
_diffrn_orient_matrix_UB_12      -0.0735753000
_diffrn_orient_matrix_UB_13      -0.0217861000
_diffrn_orient_matrix_UB_21      -0.0479019000
_diffrn_orient_matrix_UB_22      0.1148961000
_diffrn_orient_matrix_UB_23      0.0039402000
_diffrn_orient_matrix_UB_31      0.0274941000
_diffrn_orient_matrix_UB_32      0.0071078000
_diffrn_orient_matrix_UB_33      -0.0750363000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52397
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.993
_diffrn_reflns_theta_min         2.244
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.00259(16)
_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   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         8275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0390P)²+1.0952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0918
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7882
_reflns_number_total             8275
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob02241a2.cif
_cod_data_source_block           20211011_xx1008
_cod_depositor_comments
'Adding full bibliography for 7159091--7159092.cif.'
_cod_database_code               7159092
_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   0.924
_shelx_estimated_absorpt_t_min   0.844
_reflns_odcompleteness_completeness 99.65
_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, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C00T(H00T), C00Z(H00Z), C017(H017), C01N(H01S)
2.b Secondary CH2 refined with riding coordinates:
 C00N(H00B,H00C), C011(H01B,H01E)
2.c Aromatic/amide H refined with riding coordinates:
 N006(H006), N008(H008), N009(H009), N00A(H00A), N00B(H00D), N00C(H00E),
 C00M(H00M), C00R(H00R), C00S(H00S), C00W(H00W), C010(H010), C013(H013),
 C015(H015), C016(H016), C018(H018), C019(H019), C01A(H01A), C01B(H01F),
 C01C(H01C), C01D(H01D), C01E(H01G), C01F(H01H), C01G(H01I), C01H(H01K),
 C01I(H01M), C01J(H01J), C01K(H01N), C01L(H01L), C01M(H01Q), C01O(H01O),
 C01P(H01P), C01Q(H01T), C01R(H01R), C01S(H01U)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.212
_oxdiff_exptl_absorpt_empirical_full_min 0.855
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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
F001 F 1.29756(10) 0.69916(8) 0.86348(5) 0.0422(2) Uani 1 1 d . . . . .
O002 O 1.18434(10) 0.85951(8) 0.99899(5) 0.0298(2) Uani 1 1 d . . . . .
F003 F 1.43949(10) 0.82970(12) 0.94314(5) 0.0638(3) Uani 1 1 d . . . . .
F004 F 1.31751(12) 0.30406(9) 0.62230(6) 0.0627(3) Uani 1 1 d . . . . .
F005 F 1.40055(12) 0.40412(12) 0.54149(5) 0.0750(4) Uani 1 1 d . . . . .
N006 N 1.08259(11) 0.67150(9) 0.94299(5) 0.0243(2) Uani 1 1 d . . . . .
H006 H 1.093027 0.621556 0.908493 0.029 Uiso 1 1 calc R U . . .
O007 O 1.10708(14) 0.35846(9) 0.48518(6) 0.0461(3) Uani 1 1 d . . . . .
N008 N 1.07157(12) 0.19998(9) 0.54257(5) 0.0261(2) Uani 1 1 d . . . . .
H008 H 1.110722 0.174389 0.576901 0.031 Uiso 1 1 calc R U . . .
N009 N 0.90785(12) 0.95859(9) 0.92667(5) 0.0261(2) Uani 1 1 d . . . . .
H009 H 0.920499 1.022971 0.956082 0.031 Uiso 1 1 calc R U . . .
N00A N 0.62909(12) 0.55244(10) 0.66576(6) 0.0283(2) Uani 1 1 d . . . . .
H00A H 0.629354 0.505458 0.628087 0.034 Uiso 1 1 calc R U . . .
N00B N 0.83778(12) 0.43148(9) 0.57601(5) 0.0264(2) Uani 1 1 d . . . . .
H00D H 0.821371 0.477102 0.546444 0.032 Uiso 1 1 calc R U . . .
N00C N 0.75681(12) 0.10146(10) 0.82943(6) 0.0282(2) Uani 1 1 d . . . . .
H00E H 0.788937 0.074473 0.864930 0.034 Uiso 1 1 calc R U . . .
C00D C 0.80873(13) 0.77216(11) 0.87274(6) 0.0220(2) Uani 1 1 d . . . . .
C00E C 0.99564(14) 0.94627(11) 0.87480(6) 0.0238(3) Uani 1 1 d . . . . .
C00F C 0.95284(14) 0.46245(11) 0.62731(6) 0.0233(2) Uani 1 1 d . . . . .
C00G C 0.66084(13) 0.62599(10) 0.77666(6) 0.0222(2) Uani 1 1 d . . . . .
C00H C 1.18271(13) 0.77875(11) 0.95449(6) 0.0231(2) Uani 1 1 d . . . . .
C00I C 0.93603(13) 0.82987(10) 0.83934(6) 0.0221(2) Uani 1 1 d . . . . .
C00J C 0.63266(13) 0.18970(10) 0.76218(6) 0.0228(2) Uani 1 1 d . . . . .
C00K C 0.93724(14) 0.36427(11) 0.66337(6) 0.0228(2) Uani 1 1 d . . . . .
C00L C 0.57669(14) 0.65050(11) 0.67023(6) 0.0252(3) Uani 1 1 d . . . . .
C00M C 0.75245(14) 0.31711(11) 0.57860(6) 0.0250(3) Uani 1 1 d . . . . .
H00M H 0.667281 0.275163 0.547903 0.030 Uiso 1 1 calc R U . . .
C00N C 0.78253(13) 0.55335(11) 0.87329(6) 0.0237(2) Uani 1 1 d . . . . .
H00B H 0.713893 0.473014 0.857926 0.028 Uiso 1 1 calc R U . . .
H00C H 0.875837 0.560143 0.850785 0.028 Uiso 1 1 calc R U . . .
C00O C 0.59413(13) 0.69933(10) 0.73948(6) 0.0220(2) Uani 1 1 d . . . . .
C00P C 0.80709(13) 0.27242(11) 0.63128(6) 0.0224(2) Uani 1 1 d . . . . .
C00Q C 0.64988(14) 0.16137(11) 0.82866(6) 0.0250(3) Uani 1 1 d . . . . .
C00R C 0.80562(14) 0.09041(11) 0.76584(7) 0.0266(3) Uani 1 1 d . . . . .
H00R H 0.878670 0.051480 0.753518 0.032 Uiso 1 1 calc R U . . .
C00S C 0.55125(13) 0.80273(11) 0.75748(7) 0.0246(3) Uani 1 1 d . . . . .
H00S H 0.562897 0.838049 0.803601 0.029 Uiso 1 1 calc R U . . .
C00T C 0.70780(13) 0.64751(11) 0.85201(6) 0.0222(2) Uani 1 1 d . . . . .
H00T H 0.615212 0.639833 0.876108 0.027 Uiso 1 1 calc R U . . .
C00U C 0.81904(13) 0.56935(11) 0.94919(6) 0.0229(2) Uani 1 1 d . . . . .
C00V C 0.96014(13) 0.63178(11) 0.98230(6) 0.0230(2) Uani 1 1 d . . . . .
C00W C 0.52726(14) 0.25003(11) 0.74743(7) 0.0259(3) Uani 1 1 d . . . . .
H00W H 0.512013 0.268896 0.703056 0.031 Uiso 1 1 calc R U . . .
C00X C 0.73391(13) 0.14348(10) 0.72299(6) 0.0231(2) Uani 1 1 d . . . . .
C00Y C 0.83026(14) 0.05401(11) 0.54269(6) 0.0249(3) Uani 1 1 d . . . . .
C00Z C 0.74778(13) 0.14783(11) 0.64833(6) 0.0230(2) Uani 1 1 d . . . . .
H00Z H 0.644050 0.114994 0.624800 0.028 Uiso 1 1 calc R U . . .
C010 C 1.00491(14) 0.79495(11) 0.78310(7) 0.0264(3) Uani 1 1 d . . . . .
H010 H 0.967357 0.717329 0.758512 0.032 Uiso 1 1 calc R U . . .
C011 C 0.84056(14) 0.06648(11) 0.61922(6) 0.0253(3) Uani 1 1 d . . . . .
H01B H 0.946833 0.100211 0.637829 0.030 Uiso 1 1 calc R U . . .
H01E H 0.802933 -0.012783 0.633447 0.030 Uiso 1 1 calc R U . . .
C012 C 1.14365(15) 0.30819(11) 0.52996(7) 0.0271(3) Uani 1 1 d . . . . .
C013 C 0.79660(14) 0.85332(11) 0.92502(6) 0.0247(3) Uani 1 1 d . . . . .
H013 H 0.722065 0.839406 0.955968 0.030 Uiso 1 1 calc R U . . .
C014 C 0.93798(14) 0.12155(11) 0.50631(7) 0.0250(3) Uani 1 1 d . . . . .
C015 C 0.68102(14) 0.53957(11) 0.72962(6) 0.0256(3) Uani 1 1 d . . . . .
H015 H 0.724677 0.479150 0.739549 0.031 Uiso 1 1 calc R U . . .
C016 C 1.16996(15) 0.57450(11) 0.69919(7) 0.0278(3) Uani 1 1 d . . . . .
H016 H 1.249282 0.645344 0.712508 0.033 Uiso 1 1 calc R U . . .
C017 C 1.30546(14) 0.79951(12) 0.90598(7) 0.0286(3) Uani 1 1 d . . . . .
H017 H 1.298232 0.864282 0.879262 0.034 Uiso 1 1 calc R U . . .
C018 C 0.49193(14) 0.85249(11) 0.70730(7) 0.0283(3) Uani 1 1 d . . . . .
H018 H 0.463364 0.922720 0.719267 0.034 Uiso 1 1 calc R U . . .
C019 C 0.70537(14) 0.52437(11) 0.98994(7) 0.0268(3) Uani 1 1 d . . . . .
H019 H 0.609217 0.479149 0.968859 0.032 Uiso 1 1 calc R U . . .
C01A C 0.98572(15) 0.65166(11) 1.05275(7) 0.0274(3) Uani 1 1 d . . . . .
H01A H 1.082626 0.694167 1.074150 0.033 Uiso 1 1 calc R U . . .
C01B C 1.04374(15) 0.37367(11) 0.71817(7) 0.0274(3) Uani 1 1 d . . . . .
H01F H 1.037261 0.309225 0.743070 0.033 Uiso 1 1 calc R U . . .
C01C C 0.47312(15) 0.80108(12) 0.63895(7) 0.0308(3) Uani 1 1 d . . . . .
H01C H 0.430391 0.836339 0.605577 0.037 Uiso 1 1 calc R U . . .
C01D C 1.12035(15) 1.02753(11) 0.85532(7) 0.0294(3) Uani 1 1 d . . . . .
H01D H 1.158834 1.105348 0.879563 0.035 Uiso 1 1 calc R U . . .
C01E C 0.92005(16) 0.10809(12) 0.43566(7) 0.0296(3) Uani 1 1 d . . . . .
H01G H 0.994320 0.154292 0.411596 0.036 Uiso 1 1 calc R U . . .
C01F C 0.44570(14) 0.28168(11) 0.79871(7) 0.0295(3) Uani 1 1 d . . . . .
H01H H 0.374774 0.323289 0.789273 0.035 Uiso 1 1 calc R U . . .
C01G C 0.56734(15) 0.19239(12) 0.88037(7) 0.0294(3) Uani 1 1 d . . . . .
H01I H 0.580231 0.172474 0.924665 0.035 Uiso 1 1 calc R U . . .
C01H C 1.15830(15) 0.47808(12) 0.73542(7) 0.0294(3) Uani 1 1 d . . . . .
H01K H 1.230567 0.484776 0.772488 0.035 Uiso 1 1 calc R U . . .
C01I C 0.46599(15) 0.25336(12) 0.86433(7) 0.0305(3) Uani 1 1 d . . . . .
H01M H 0.408813 0.276610 0.898491 0.037 Uiso 1 1 calc R U . . .
C01J C 0.72939(15) 0.54403(12) 1.06008(7) 0.0299(3) Uani 1 1 d . . . . .
H01J H 0.650187 0.512945 1.086575 0.036 Uiso 1 1 calc R U . . .
C01K C 1.06811(15) 0.56795(11) 0.64463(7) 0.0267(3) Uani 1 1 d . . . . .
H01N H 1.076162 0.632702 0.619841 0.032 Uiso 1 1 calc R U . . .
C01L C 0.86957(16) 0.60934(12) 1.09166(7) 0.0309(3) Uani 1 1 d . . . . .
H01L H 0.885767 0.624940 1.139808 0.037 Uiso 1 1 calc R U . . .
C01M C 0.70385(15) -0.02651(12) 0.50570(7) 0.0309(3) Uani 1 1 d . . . . .
H01Q H 0.629034 -0.073187 0.529307 0.037 Uiso 1 1 calc R U . . .
C01N C 1.28321(15) 0.37388(12) 0.57820(7) 0.0298(3) Uani 1 1 d . . . . .
H01S H 1.267672 0.446708 0.603916 0.036 Uiso 1 1 calc R U . . .
C01O C 0.51570(15) 0.69998(13) 0.61934(7) 0.0307(3) Uani 1 1 d . . . . .
H01O H 0.503936 0.665507 0.573052 0.037 Uiso 1 1 calc R U . . .
C01P C 1.12842(15) 0.87517(12) 0.76390(7) 0.0312(3) Uani 1 1 d . . . . .
H01P H 1.175710 0.851909 0.725828 0.037 Uiso 1 1 calc R U . . .
C01Q C 0.79309(17) 0.02683(13) 0.40057(7) 0.0340(3) Uani 1 1 d . . . . .
H01T H 0.780607 0.017161 0.352368 0.041 Uiso 1 1 calc R U . . .
C01R C 1.18546(15) 0.99053(12) 0.79960(7) 0.0321(3) Uani 1 1 d . . . . .
H01R H 1.270225 1.043858 0.785111 0.039 Uiso 1 1 calc R U . . .
C01S C 0.68482(16) -0.04005(13) 0.43561(7) 0.0346(3) Uani 1 1 d . . . . .
H01U H 0.597559 -0.095160 0.411573 0.042 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
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
C00H N006 H006 117.5 . . ?
C00H N006 C00V 125.08(10) . . ?
C00V N006 H006 117.5 . . ?
C012 N008 H008 116.6 . . ?
C012 N008 C014 126.87(11) . . ?
C014 N008 H008 116.6 . . ?
C00E N009 H009 125.6 . . ?
C00E N009 C013 108.75(10) . . ?
C013 N009 H009 125.6 . . ?
C00L N00A H00A 125.5 . . ?
C00L N00A C015 109.06(11) . . ?
C015 N00A H00A 125.5 . . ?
C00F N00B H00D 125.7 . . ?
C00F N00B C00M 108.66(10) . . ?
C00M N00B H00D 125.7 . . ?
C00Q N00C H00E 125.4 . . ?
C00Q N00C C00R 109.11(10) . . ?
C00R N00C H00E 125.4 . . ?
C00I C00D C00T 126.16(11) . . ?
C013 C00D C00I 106.28(11) . . ?
C013 C00D C00T 127.55(11) . . ?
N009 C00E C00I 107.42(11) . . ?
N009 C00E C01D 130.34(12) . . ?
C01D C00E C00I 122.23(12) . . ?
N00B C00F C00K 107.44(11) . . ?
N00B C00F C01K 129.80(12) . . ?
C01K C00F C00K 122.76(12) . . ?
C00O C00G C00T 126.02(11) . . ?
C015 C00G C00O 106.30(11) . . ?
C015 C00G C00T 127.56(11) . . ?
O002 C00H N006 126.51(12) . . ?
O002 C00H C017 118.22(11) . . ?
N006 C00H C017 115.27(11) . . ?
C00E C00I C00D 107.11(11) . . ?
C010 C00I C00D 134.07(11) . . ?
C010 C00I C00E 118.82(11) . . ?
C00Q C00J C00X 107.11(11) . . ?
C00W C00J C00Q 118.75(12) . . ?
C00W C00J C00X 134.13(12) . . ?
C00F C00K C00P 107.12(11) . . ?
C01B C00K C00F 118.30(11) . . ?
C01B C00K C00P 134.58(12) . . ?
N00A C00L C00O 107.45(11) . . ?
N00A C00L C01O 130.13(12) . . ?
C01O C00L C00O 122.42(12) . . ?
N00B C00M H00M 124.7 . . ?
C00P C00M N00B 110.68(11) . . ?
C00P C00M H00M 124.7 . . ?
H00B C00N H00C 108.0 . . ?
C00T C00N H00B 109.3 . . ?
C00T C00N H00C 109.3 . . ?
C00U C00N H00B 109.3 . . ?
C00U C00N H00C 109.3 . . ?
C00U C00N C00T 111.44(10) . . ?
C00L C00O C00G 106.93(11) . . ?
C00S C00O C00G 134.44(12) . . ?
C00S C00O C00L 118.60(11) . . ?
C00K C00P C00Z 127.71(11) . . ?
C00M C00P C00K 106.08(11) . . ?
C00M C00P C00Z 126.06(11) . . ?
N00C C00Q C00J 107.25(11) . . ?
N00C C00Q C01G 130.15(12) . . ?
C01G C00Q C00J 122.61(12) . . ?
N00C C00R H00R 124.9 . . ?
C00X C00R N00C 110.19(11) . . ?
C00X C00R H00R 124.9 . . ?
C00O C00S H00S 120.4 . . ?
C018 C00S C00O 119.20(12) . . ?
C018 C00S H00S 120.4 . . ?
C00D C00T C00G 110.28(10) . . ?
C00D C00T C00N 111.86(10) . . ?
C00D C00T H00T 107.7 . . ?
C00G C00T C00N 111.43(10) . . ?
C00G C00T H00T 107.7 . . ?
C00N C00T H00T 107.7 . . ?
C00V C00U C00N 123.58(11) . . ?
C00V C00U C019 117.16(11) . . ?
C019 C00U C00N 119.20(11) . . ?
C00U C00V N006 119.31(11) . . ?
C01A C00V N006 119.08(11) . . ?
C01A C00V C00U 121.55(12) . . ?
C00J C00W H00W 120.6 . . ?
C01F C00W C00J 118.86(12) . . ?
C01F C00W H00W 120.6 . . ?
C00J C00X C00Z 125.48(11) . . ?
C00R C00X C00J 106.33(11) . . ?
C00R C00X C00Z 128.08(11) . . ?
C014 C00Y C011 123.80(11) . . ?
C01M C00Y C011 118.51(12) . . ?
C01M C00Y C014 117.65(12) . . ?
C00P C00Z H00Z 106.6 . . ?
C00P C00Z C011 111.34(10) . . ?
C00X C00Z C00P 113.51(10) . . ?
C00X C00Z H00Z 106.6 . . ?
C00X C00Z C011 111.61(10) . . ?
C011 C00Z H00Z 106.6 . . ?
C00I C010 H010 120.5 . . ?
C01P C010 C00I 118.98(12) . . ?
C01P C010 H010 120.5 . . ?
C00Y C011 C00Z 111.13(10) . . ?
C00Y C011 H01B 109.4 . . ?
C00Y C011 H01E 109.4 . . ?
C00Z C011 H01B 109.4 . . ?
C00Z C011 H01E 109.4 . . ?
H01B C011 H01E 108.0 . . ?
O007 C012 N008 126.18(13) . . ?
O007 C012 C01N 118.15(12) . . ?
N008 C012 C01N 115.65(11) . . ?
N009 C013 H013 124.8 . . ?
C00D C013 N009 110.44(11) . . ?
C00D C013 H013 124.8 . . ?
C00Y C014 N008 118.79(11) . . ?
C01E C014 N008 120.04(12) . . ?
C01E C014 C00Y 121.07(12) . . ?
N00A C015 H015 124.9 . . ?
C00G C015 N00A 110.25(11) . . ?
C00G C015 H015 124.9 . . ?
C01H C016 H016 119.4 . . ?
C01K C016 H016 119.4 . . ?
C01K C016 C01H 121.12(12) . . ?
F001 C017 C00H 111.58(11) . . ?
F001 C017 H017 110.1 . . ?
F003 C017 F001 106.50(11) . . ?
F003 C017 C00H 108.22(11) . . ?
F003 C017 H017 110.1 . . ?
C00H C017 H017 110.1 . . ?
C00S C018 H018 119.4 . . ?
C00S C018 C01C 121.15(12) . . ?
C01C C018 H018 119.4 . . ?
C00U C019 H019 119.1 . . ?
C01J C019 C00U 121.75(12) . . ?
C01J C019 H019 119.1 . . ?
C00V C01A H01A 120.1 . . ?
C01L C01A C00V 119.84(12) . . ?
C01L C01A H01A 120.1 . . ?
C00K C01B H01F 120.5 . . ?
C01H C01B C00K 119.09(12) . . ?
C01H C01B H01F 120.5 . . ?
C018 C01C H01C 119.4 . . ?
C01O C01C C018 121.17(12) . . ?
C01O C01C H01C 119.4 . . ?
C00E C01D H01D 121.2 . . ?
C01R C01D C00E 117.55(12) . . ?
C01R C01D H01D 121.2 . . ?
C014 C01E H01G 120.2 . . ?
C01Q C01E C014 119.66(13) . . ?
C01Q C01E H01G 120.2 . . ?
C00W C01F H01H 119.4 . . ?
C00W C01F C01I 121.19(12) . . ?
C01I C01F H01H 119.4 . . ?
C00Q C01G H01I 121.4 . . ?
C01I C01G C00Q 117.11(12) . . ?
C01I C01G H01I 121.4 . . ?
C016 C01H H01K 119.3 . . ?
C01B C01H C016 121.35(12) . . ?
C01B C01H H01K 119.3 . . ?
C01F C01I H01M 119.3 . . ?
C01G C01I C01F 121.48(13) . . ?
C01G C01I H01M 119.3 . . ?
C019 C01J H01J 120.1 . . ?
C019 C01J C01L 119.82(12) . . ?
C01L C01J H01J 120.1 . . ?
C00F C01K H01N 121.3 . . ?
C016 C01K C00F 117.37(12) . . ?
C016 C01K H01N 121.3 . . ?
C01A C01L C01J 119.81(12) . . ?
C01A C01L H01L 120.1 . . ?
C01J C01L H01L 120.1 . . ?
C00Y C01M H01Q 119.2 . . ?
C01S C01M C00Y 121.66(13) . . ?
C01S C01M H01Q 119.2 . . ?
F004 C01N C012 111.80(11) . . ?
F004 C01N H01S 109.9 . . ?
F005 C01N F004 106.78(13) . . ?
F005 C01N C012 108.64(11) . . ?
F005 C01N H01S 109.9 . . ?
C012 C01N H01S 109.9 . . ?
C00L C01O H01O 121.3 . . ?
C01C C01O C00L 117.44(12) . . ?
C01C C01O H01O 121.3 . . ?
C010 C01P H01P 119.3 . . ?
C010 C01P C01R 121.32(13) . . ?
C01R C01P H01P 119.3 . . ?
C01E C01Q H01T 119.9 . . ?
C01S C01Q C01E 120.15(13) . . ?
C01S C01Q H01T 119.9 . . ?
C01D C01R C01P 121.09(12) . . ?
C01D C01R H01R 119.5 . . ?
C01P C01R H01R 119.5 . . ?
C01M C01S H01U 120.1 . . ?
C01Q C01S C01M 119.80(13) . . ?
C01Q C01S H01U 120.1 . . ?
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
F001 C017 1.3562(16) . ?
O002 C00H 1.2203(15) . ?
F003 C017 1.3474(16) . ?
F004 C01N 1.3589(17) . ?
F005 C01N 1.3423(16) . ?
N006 H006 0.8800 . ?
N006 C00H 1.3376(16) . ?
N006 C00V 1.4271(16) . ?
O007 C012 1.2130(16) . ?
N008 H008 0.8800 . ?
N008 C012 1.3348(17) . ?
N008 C014 1.4243(16) . ?
N009 H009 0.8800 . ?
N009 C00E 1.3747(17) . ?
N009 C013 1.3802(17) . ?
N00A H00A 0.8800 . ?
N00A C00L 1.3748(17) . ?
N00A C015 1.3752(17) . ?
N00B H00D 0.8800 . ?
N00B C00F 1.3752(16) . ?
N00B C00M 1.3782(16) . ?
N00C H00E 0.8800 . ?
N00C C00Q 1.3740(17) . ?
N00C C00R 1.3755(17) . ?
C00D C00I 1.4403(17) . ?
C00D C00T 1.5094(16) . ?
C00D C013 1.3626(17) . ?
C00E C00I 1.4168(17) . ?
C00E C01D 1.3983(18) . ?
C00F C00K 1.4185(17) . ?
C00F C01K 1.3955(18) . ?
C00G C00O 1.4451(17) . ?
C00G C00T 1.5098(17) . ?
C00G C015 1.3637(18) . ?
C00H C017 1.5288(17) . ?
C00I C010 1.4001(18) . ?
C00J C00Q 1.4162(17) . ?
C00J C00W 1.4019(17) . ?
C00J C00X 1.4390(17) . ?
C00K C00P 1.4411(17) . ?
C00K C01B 1.4036(18) . ?
C00L C00O 1.4126(17) . ?
C00L C01O 1.3977(18) . ?
C00M H00M 0.9500 . ?
C00M C00P 1.3641(17) . ?
C00N H00B 0.9900 . ?
C00N H00C 0.9900 . ?
C00N C00T 1.5547(17) . ?
C00N C00U 1.5079(17) . ?
C00O C00S 1.4041(17) . ?
C00P C00Z 1.5147(17) . ?
C00Q C01G 1.3958(19) . ?
C00R H00R 0.9500 . ?
C00R C00X 1.3653(17) . ?
C00S H00S 0.9500 . ?
C00S C018 1.3816(18) . ?
C00T H00T 1.0000 . ?
C00U C00V 1.3980(17) . ?
C00U C019 1.4003(18) . ?
C00V C01A 1.3904(18) . ?
C00W H00W 0.9500 . ?
C00W C01F 1.3858(19) . ?
C00X C00Z 1.5070(17) . ?
C00Y C011 1.5093(18) . ?
C00Y C014 1.3991(18) . ?
C00Y C01M 1.3960(18) . ?
C00Z H00Z 1.0000 . ?
C00Z C011 1.5487(17) . ?
C010 H010 0.9500 . ?
C010 C01P 1.3826(18) . ?
C011 H01B 0.9900 . ?
C011 H01E 0.9900 . ?
C012 C01N 1.5277(19) . ?
C013 H013 0.9500 . ?
C014 C01E 1.3926(18) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C016 C01H 1.4065(19) . ?
C016 C01K 1.3801(19) . ?
C017 H017 1.0000 . ?
C018 H018 0.9500 . ?
C018 C01C 1.404(2) . ?
C019 H019 0.9500 . ?
C019 C01J 1.3836(19) . ?
C01A H01A 0.9500 . ?
C01A C01L 1.3851(19) . ?
C01B H01F 0.9500 . ?
C01B C01H 1.3836(18) . ?
C01C H01C 0.9500 . ?
C01C C01O 1.384(2) . ?
C01D H01D 0.9500 . ?
C01D C01R 1.380(2) . ?
C01E H01G 0.9500 . ?
C01E C01Q 1.388(2) . ?
C01F H01H 0.9500 . ?
C01F C01I 1.403(2) . ?
C01G H01I 0.9500 . ?
C01G C01I 1.383(2) . ?
C01H H01K 0.9500 . ?
C01I H01M 0.9500 . ?
C01J H01J 0.9500 . ?
C01J C01L 1.389(2) . ?
C01K H01N 0.9500 . ?
C01L H01L 0.9500 . ?
C01M H01Q 0.9500 . ?
C01M C01S 1.382(2) . ?
C01N H01S 1.0000 . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01P C01R 1.4065(19) . ?
C01Q H01T 0.9500 . ?
C01Q C01S 1.382(2) . ?
C01R H01R 0.9500 . ?
C01S H01U 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O002 C00H C017 F001 174.33(11) . . . . ?
O002 C00H C017 F003 57.47(16) . . . . ?
N006 C00H C017 F001 -5.91(16) . . . . ?
N006 C00H C017 F003 -122.78(13) . . . . ?
N006 C00V C01A C01L -177.30(12) . . . . ?
O007 C012 C01N F004 -175.24(13) . . . . ?
O007 C012 C01N F005 -57.66(17) . . . . ?
N008 C012 C01N F004 5.99(17) . . . . ?
N008 C012 C01N F005 123.57(14) . . . . ?
N008 C014 C01E C01Q 176.59(11) . . . . ?
N009 C00E C00I C00D -0.51(13) . . . . ?
N009 C00E C00I C010 179.29(11) . . . . ?
N009 C00E C01D C01R -178.87(13) . . . . ?
N00A C00L C00O C00G 0.37(13) . . . . ?
N00A C00L C00O C00S 178.71(10) . . . . ?
N00A C00L C01O C01C -179.41(13) . . . . ?
N00B C00F C00K C00P 0.03(13) . . . . ?
N00B C00F C00K C01B 179.15(11) . . . . ?
N00B C00F C01K C016 -179.77(12) . . . . ?
N00B C00M C00P C00K -1.00(14) . . . . ?
N00B C00M C00P C00Z -176.90(11) . . . . ?
N00C C00Q C01G C01I -179.90(12) . . . . ?
N00C C00R C00X C00J -0.57(14) . . . . ?
N00C C00R C00X C00Z -177.03(11) . . . . ?
C00D C00I C010 C01P 179.55(13) . . . . ?
C00E N009 C013 C00D -0.45(14) . . . . ?
C00E C00I C010 C01P -0.18(18) . . . . ?
C00E C01D C01R C01P -0.1(2) . . . . ?
C00F N00B C00M C00P 1.05(14) . . . . ?
C00F C00K C00P C00M 0.59(13) . . . . ?
C00F C00K C00P C00Z 176.40(11) . . . . ?
C00F C00K C01B C01H 0.73(18) . . . . ?
C00G C00O C00S C018 178.56(12) . . . . ?
C00H N006 C00V C00U 136.34(13) . . . . ?
C00H N006 C00V C01A -46.45(17) . . . . ?
C00I C00D C00T C00G -47.67(16) . . . . ?
C00I C00D C00T C00N 76.93(15) . . . . ?
C00I C00D C013 N009 0.12(14) . . . . ?
C00I C00E C01D C01R -0.17(19) . . . . ?
C00I C010 C01P C01R -0.1(2) . . . . ?
C00J C00Q C01G C01I -0.14(18) . . . . ?
C00J C00W C01F C01I -0.63(19) . . . . ?
C00J C00X C00Z C00P 65.83(15) . . . . ?
C00J C00X C00Z C011 -167.36(11) . . . . ?
C00K C00F C01K C016 0.23(18) . . . . ?
C00K C00P C00Z C00X 49.12(17) . . . . ?
C00K C00P C00Z C011 -77.84(15) . . . . ?
C00K C01B C01H C016 0.0(2) . . . . ?
C00L N00A C015 C00G 1.36(14) . . . . ?
C00L C00O C00S C018 0.78(17) . . . . ?
C00M N00B C00F C00K -0.64(14) . . . . ?
C00M N00B C00F C01K 179.36(13) . . . . ?
C00M C00P C00Z C00X -135.87(13) . . . . ?
C00M C00P C00Z C011 97.18(14) . . . . ?
C00N C00U C00V N006 -7.63(18) . . . . ?
C00N C00U C00V C01A 175.23(11) . . . . ?
C00N C00U C019 C01J -175.08(12) . . . . ?
C00O C00G C00T C00D -52.34(15) . . . . ?
C00O C00G C00T C00N -177.19(11) . . . . ?
C00O C00G C015 N00A -1.09(14) . . . . ?
C00O C00L C01O C01C 0.60(19) . . . . ?
C00O C00S C018 C01C 0.38(18) . . . . ?
C00P C00K C01B C01H 179.55(13) . . . . ?
C00P C00Z C011 C00Y -62.37(13) . . . . ?
C00Q N00C C00R C00X 0.75(15) . . . . ?
C00Q C00J C00W C01F 1.16(17) . . . . ?
C00Q C00J C00X C00R 0.20(13) . . . . ?
C00Q C00J C00X C00Z 176.77(11) . . . . ?
C00Q C01G C01I C01F 0.71(19) . . . . ?
C00R N00C C00Q C00J -0.60(14) . . . . ?
C00R N00C C00Q C01G 179.18(13) . . . . ?
C00R C00X C00Z C00P -118.35(14) . . . . ?
C00R C00X C00Z C011 8.46(18) . . . . ?
C00S C018 C01C C01O -1.1(2) . . . . ?
C00T C00D C00I C00E 178.79(11) . . . . ?
C00T C00D C00I C010 -1.0(2) . . . . ?
C00T C00D C013 N009 -178.40(11) . . . . ?
C00T C00G C00O C00L 176.62(11) . . . . ?
C00T C00G C00O C00S -1.3(2) . . . . ?
C00T C00G C015 N00A -177.20(11) . . . . ?
C00T C00N C00U C00V -96.23(13) . . . . ?
C00T C00N C00U C019 80.87(14) . . . . ?
C00U C00N C00T C00D 60.25(13) . . . . ?
C00U C00N C00T C00G -175.78(10) . . . . ?
C00U C00V C01A C01L -0.15(19) . . . . ?
C00U C019 C01J C01L -0.4(2) . . . . ?
C00V N006 C00H O002 -1.3(2) . . . . ?
C00V N006 C00H C017 178.97(11) . . . . ?
C00V C00U C019 C01J 2.20(18) . . . . ?
C00V C01A C01L C01J 2.0(2) . . . . ?
C00W C00J C00Q N00C 179.01(11) . . . . ?
C00W C00J C00Q C01G -0.79(18) . . . . ?
C00W C00J C00X C00R -178.29(13) . . . . ?
C00W C00J C00X C00Z -1.7(2) . . . . ?
C00W C01F C01I C01G -0.3(2) . . . . ?
C00X C00J C00Q N00C 0.25(13) . . . . ?
C00X C00J C00Q C01G -179.56(11) . . . . ?
C00X C00J C00W C01F 179.52(13) . . . . ?
C00X C00Z C011 C00Y 169.66(10) . . . . ?
C00Y C014 C01E C01Q 0.29(19) . . . . ?
C00Y C01M C01S C01Q 0.3(2) . . . . ?
C010 C01P C01R C01D 0.3(2) . . . . ?
C011 C00Y C014 N008 5.40(18) . . . . ?
C011 C00Y C014 C01E -178.25(11) . . . . ?
C011 C00Y C01M C01S 178.07(12) . . . . ?
C012 N008 C014 C00Y -141.19(13) . . . . ?
C012 N008 C014 C01E 42.42(19) . . . . ?
C013 N009 C00E C00I 0.59(13) . . . . ?
C013 N009 C00E C01D 179.44(13) . . . . ?
C013 C00D C00I C00E 0.24(13) . . . . ?
C013 C00D C00I C010 -179.52(14) . . . . ?
C013 C00D C00T C00G 130.57(13) . . . . ?
C013 C00D C00T C00N -104.82(14) . . . . ?
C014 N008 C012 O007 0.1(2) . . . . ?
C014 N008 C012 C01N 178.77(11) . . . . ?
C014 C00Y C011 C00Z 96.91(14) . . . . ?
C014 C00Y C01M C01S 0.19(19) . . . . ?
C014 C01E C01Q C01S 0.2(2) . . . . ?
C015 N00A C00L C00O -1.04(14) . . . . ?
C015 N00A C00L C01O 178.97(13) . . . . ?
C015 C00G C00O C00L 0.43(13) . . . . ?
C015 C00G C00O C00S -177.52(13) . . . . ?
C015 C00G C00T C00D 123.04(13) . . . . ?
C015 C00G C00T C00N -1.81(17) . . . . ?
C018 C01C C01O C00L 0.61(19) . . . . ?
C019 C00U C00V N006 175.21(11) . . . . ?
C019 C00U C00V C01A -1.92(18) . . . . ?
C019 C01J C01L C01A -1.8(2) . . . . ?
C01B C00K C00P C00M -178.32(14) . . . . ?
C01B C00K C00P C00Z -2.5(2) . . . . ?
C01D C00E C00I C00D -179.47(11) . . . . ?
C01D C00E C00I C010 0.33(18) . . . . ?
C01E C01Q C01S C01M -0.5(2) . . . . ?
C01H C016 C01K C00F 0.51(19) . . . . ?
C01K C00F C00K C00P -179.97(11) . . . . ?
C01K C00F C00K C01B -0.85(18) . . . . ?
C01K C016 C01H C01B -0.6(2) . . . . ?
C01M C00Y C011 C00Z -80.82(14) . . . . ?
C01M C00Y C014 N008 -176.84(11) . . . . ?
C01M C00Y C014 C01E -0.49(18) . . . . ?
C01O C00L C00O C00G -179.64(11) . . . . ?
C01O C00L C00O C00S -1.30(18) . . . . ?
