#------------------------------------------------------------------------------
#$Date: 2024-04-04 02:51:14 +0200 (Thu 04 de Apr de 2024) $
#$Revision: 290771 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/13/1571358.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_1571358
loop_
_publ_author_name
'Li, Xing-Chi'
'Cheng, Ying'
'Wang, Xu-Dong'
'Tong, Shuo'
'Wang, Mei-Xiang'
_publ_section_title
;
 De novo synthesis of inherently chiral heteracalix[4]aromatics
 from enantioselective macrocyclization enabled by chiral phosphoric
 acid-catalyzed intramolecular SNAr reaction.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              3610
_journal_page_last               3615
_journal_paper_doi               10.1039/d3sc06436k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C40 H40 Br N9 O4'
_chemical_formula_sum            'C40 H40 Br N9 O4'
_chemical_formula_weight         790.72
_chemical_name_systematic        lxc-200-3
_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             2023-02-21
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-10-27 deposited with the CCDC.	2024-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                74.250(2)
_cell_angle_beta                 73.2240(10)
_cell_angle_gamma                70.731(2)
_cell_formula_units_Z            2
_cell_length_a                   11.19970(10)
_cell_length_b                   11.6776(2)
_cell_length_c                   15.8142(3)
_cell_measurement_reflns_used    62369
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.8410
_cell_measurement_theta_min      4.0710
_cell_volume                     1833.45(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00 122.00   0.50    0.05    --   46.63  17.00 131.00  176
  2  ω     26.00 122.00   0.50    0.05    --   50.00  79.00  12.99  192
  3  ω     34.00 120.00   0.50    0.05    --   46.63  37.00   0.00  172
  4  ω     34.00 120.00   0.50    0.05    --   46.63  37.00-180.00  172
  5  ω     30.00 126.00   0.50    0.05    --   54.00  80.00 -51.56  192
  6  ω     48.00 143.00   0.50    0.05    --   70.00  75.00 -35.50  190
  7  ω     30.00 126.00   0.50    0.05    --   54.00  79.00  59.09  192
  8  ω     31.00 126.00   0.50    0.05    --   54.00  77.00  93.84  190
  9  ω     37.00 131.00   0.50    0.05    --   58.00  73.00 125.19  188
 10  ω     44.00 139.00   0.50    0.05    --   66.00  76.00  67.61  190
 11  ω     92.00 178.00   0.50    0.05    --  104.75  17.00 131.00  172
 12  ω     42.00 135.00   0.50    0.05    --   62.00  70.00  63.88  186
 13  ω     42.00 135.00   0.50    0.05    --   62.00  70.00  30.89  186
 14  ω     83.00 108.00   0.50    0.05    --  104.75 -77.00 -30.00   50
 15  ω     34.00  62.00   0.50    0.05    --  104.75 -61.00 -90.00   56
 16  ω     35.00  65.00   0.50    0.05    --  104.75 -77.00 -30.00   60
 17  ω     35.00  72.00   0.50    0.05    --  104.75 -61.00 -30.00   74
 18  ω     32.00  59.00   0.50    0.05    --  104.75 -77.00 150.00   54
 19  ω     82.00 108.00   0.50    0.05    --  104.75 -77.00 150.00   52
 20  ω     62.00 105.00   0.50    0.05    --  104.75 -77.00 120.00   86
 21  ω     33.00 106.00   0.50    0.05    --  104.75 -94.00  60.00  146
 22  ω     15.00  94.00   0.50    0.05    --   46.63-125.00  90.00  158
 23  ω     48.00  74.00   0.50    0.05    --  104.75-125.00 -60.00   52
 24  ω     32.00  57.00   0.50    0.05    --  104.75 -94.00 -60.00   50
 25  ω     78.00 107.00   0.50    0.05    --  104.75 -94.00 -30.00   58
 26  ω     90.00 117.00   0.50    0.05    --  104.75-125.00 -60.00   54
 27  ω     35.00 117.00   0.50    0.05    --  104.75-125.00-180.00  164
 28  ω     36.00 103.00   0.50    0.05    --  104.75 -94.00-120.00  134
 29  ω     68.00  97.00   0.50    0.05    --  104.75 -94.00 -60.00   58
 30  ω     32.00  64.00   0.50    0.05    --  104.75 -94.00 -30.00   64
 31  ω    -28.00  27.00   0.50    0.05    --   46.63 -17.00 -36.00  110
 32  ω    -25.00  62.00   0.50    0.05    --   46.63 -57.00 -60.00  174
 33  ω    -13.00  16.00   0.50    0.05    --   22.00 102.00-102.45   58
 34  ω     13.00  45.00   0.50    0.05    --   42.00  90.00-102.63   64
 35  ω    -43.00 -12.00   0.50    0.05    --    6.00 127.00-120.25   62
 36  ω     29.00 126.00   0.50    0.05    --   54.00  83.00 140.59  194
 37  ω      3.00  33.00   0.50    0.05    --   34.00  95.00 145.30   60
 38  ω    -13.00  16.00   0.50    0.05    --   22.00 102.00 121.66   58
 39  ω     14.00  45.00   0.50    0.05    --   42.00  89.00 107.14   62
 40  ω     17.00  45.00   0.50    0.05    --   46.00  90.00  45.69   56
 41  ω     17.00  45.00   0.50    0.05    --   46.00  90.00 -54.91   56
 42  ω     25.00 122.00   0.50    0.05    --   50.00  83.00-174.02  194
 43  ω   -139.00 -40.00   0.50    0.05    --  -66.00 -83.00-179.70  198
 44  ω   -158.00-111.00   0.50    0.05    --  -86.00 -83.00-118.20   94
 45  ω    -88.00 -60.00   0.50    0.05    --  -86.00 -83.00-118.20   56
 46  ω   -146.00 -48.00   0.50    0.05    --  -74.00 -83.00-102.71  196
 47  ω   -143.00 -45.00   0.50    0.05    --  -70.00 -82.00-100.96  196
 48  ω   -135.00 -37.00   0.50    0.05    --  -62.00 -82.00-139.89  196
 49  ω    -80.00 -54.00   0.50    0.05    --  -78.00 -83.00  26.07   52
 50  ω   -143.00 -44.00   0.50    0.05    --  -70.00 -83.00  77.02  198
 51  ω   -150.00-124.00   0.50    0.05    --  -78.00 -82.00 165.13   52
 52  ω    -83.00 -53.00   0.50    0.05    --  -78.00 -82.00 165.13   60
 53  ω   -121.00 -33.00   0.50    0.05    --  -46.63 -17.00 -36.00  176
 54  ω   -102.00 -76.00   0.50    0.05    --  -98.00 -78.00 124.74   52
 55  ω   -154.00-128.00   0.50    0.05    --  -98.00 -78.00 124.74   52
 56  ω   -169.00-115.00   0.50    0.05    --  -98.00 -76.00 -76.82  108
 57  ω   -163.00-111.00   0.50    0.05    --  -94.00 -76.00 -68.25  104
 58  ω   -106.00 -78.00   0.50    0.05    --  -98.00 -76.00 -76.82   56
 59  ω   -146.00 -51.00   0.50    0.05    --  -74.00 -78.00-176.42  190
 60  ω   -143.00 -77.00   0.50    0.05    --  -98.00 -77.00 -93.49  132
 61  ω   -107.00 -72.00   0.50    0.05    --  -94.00 -76.00 -68.25   70
 62  ω    -94.00 -64.00   0.50    0.05    --  -86.00 -75.00 -66.39   60
 63  ω   -107.00 -70.00   0.50    0.05    --  -90.00 -74.00  -7.48   74
 64  ω   -108.00 -74.00   0.50    0.05    --  -94.00 -74.00  35.89   68
 65  ω   -165.00-117.00   0.50    0.05    --  -94.00 -74.00  35.89   96
 66  ω   -146.00 -52.00   0.50    0.05    --  -74.00 -75.00 135.77  188
 67  ω   -115.00 -79.00   0.50    0.05    -- -102.00 -76.00 170.73   72
 68  ω   -173.00-123.00   0.50    0.05    -- -102.00 -76.00 170.73  100
 69  ω   -146.00 -52.00   0.50    0.05    --  -74.00 -74.00 106.19  188
 70  ω    -93.00 -68.00   0.50    0.05    --  -90.00 -74.00  57.53   50
 71  ω   -156.00-113.00   0.50    0.05    --  -90.00 -74.00  57.53   86
 72  ω   -161.00-131.00   0.50    0.05    --  -90.00 -74.00  49.24   60
 73  ω   -162.00-122.00   0.50    0.05    --  -90.00 -74.00  -7.48   80
 74  ω   -135.00 -40.00   0.50    0.05    --  -62.00 -74.00 -90.21  190
 75  ω   -146.00 -52.00   0.50    0.05    --  -74.00 -74.00 -17.28  188
 76  ω   -152.00 -69.00   0.50    0.05    --  -90.00 -74.00  17.02  166
 77  ω    -88.00 -62.00   0.50    0.05    --  -82.00 -73.00 -42.94   52
 78  ω   -143.00 -49.00   0.50    0.05    --  -70.00 -73.00 -41.19  188
 79  ω    -95.00 -70.00   0.50    0.05    --  -90.00 -74.00  49.24   50
 80  ω    -86.00 -61.00   0.50    0.05    --  -82.00 -73.00 101.23   50
 81  ω    -92.00 -60.00   0.50    0.05    --  -78.00 -73.00  78.12   64
 82  ω    -94.00 -69.00   0.50    0.05    --  -90.00 -72.00 136.79   50
 83  ω    -88.00 -62.00   0.50    0.05    --  -82.00 -73.00  57.27   52
 84  ω   -138.00 -81.00   0.50    0.05    -- -102.00 -72.00  77.59  114
 85  ω   -162.00-109.00   0.50    0.05    --  -90.00 -72.00 136.79  106
 86  ω   -101.00 -65.00   0.50    0.05    --  -86.00 -72.00 170.40   72
 87  ω    -84.00 -58.00   0.50    0.05    --  -78.00 -73.00  33.10   52
 88  ω    -99.00 -62.00   0.50    0.05    --  -82.00 -73.00   0.56   74
 89  ω   -175.00-142.00   0.50    0.05    -- -102.00 -72.00  77.59   66
 90  ω   -162.00 -70.00   0.50    0.05    --  -90.00 -71.00 -24.91  184
 91  ω    -92.00 -65.00   0.50    0.05    --  -86.00 -72.00 -57.35   54
 92  ω   -142.00 -78.00   0.50    0.05    --  -98.00 -69.00-164.00  128
 93  ω   -163.00 -74.00   0.50    0.05    --  -94.00 -71.00-154.74  178
 94  ω   -146.00 -54.00   0.50    0.05    --  -74.00 -69.00-155.52  184
 95  ω    -91.00 -65.00   0.50    0.05    --  -82.00 -72.00-104.32   52
 96  ω   -147.00-121.00   0.50    0.05    --  -90.00 -64.00-137.26   52
 97  ω   -159.00-106.00   0.50    0.05    --  -86.00 -68.00  65.56  106
 98  ω    -92.00 -67.00   0.50    0.05    --  -86.00 -68.00  65.56   50
 99  ω   -101.00 -76.00   0.50    0.05    --  -94.00 -65.00  87.32   50
100  ω   -165.00-107.00   0.50    0.05    --  -94.00 -65.00  87.32  116
101  ω   -152.00 -86.00   0.50    0.05    -- -102.00 -62.00 117.08  132
102  ω   -160.00 -75.00   0.50    0.05    --  -90.00 -63.00 -48.13  170
103  ω   -106.00 -80.00   0.50    0.05    --  -90.00 -64.00-137.26   52
104  ω   -153.00-111.00   0.50    0.05    --  -90.00 -58.00-123.18   84
105  ω   -175.00 -89.00   0.50    0.05    -- -102.00 -17.00 -36.00  172
106  ω   -102.00 -60.00   0.50    0.05    -- -102.00  77.00 150.00   84
107  ω    -68.00 -34.00   0.50    0.05    -- -102.00  61.00 120.00   68
108  ω    -23.00  29.00   0.50    0.05    --  -46.63  17.00 131.00  104
109  ω    -66.00 -40.00   0.50    0.05    -- -102.00  61.00-150.00   52
110  ω   -116.00 -32.00   0.50    0.05    -- -102.00 125.00-150.00  168
111  ω    -69.00 -33.00   0.50    0.05    -- -102.00 125.00   0.00   72
112  ω   -112.00 -82.00   0.50    0.05    -- -102.00 125.00   0.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0525998000
_diffrn_orient_matrix_UB_12      0.1333223000
_diffrn_orient_matrix_UB_13      0.0169793000
_diffrn_orient_matrix_UB_21      0.1312148000
_diffrn_orient_matrix_UB_22      -0.0090030000
_diffrn_orient_matrix_UB_23      0.0179232000
_diffrn_orient_matrix_UB_31      0.0481646000
_diffrn_orient_matrix_UB_32      0.0494654000
_diffrn_orient_matrix_UB_33      -0.1007561000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            79604
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.430
_diffrn_reflns_theta_min         4.089
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.985
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
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    1.432
_exptl_crystal_description       plate
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         7356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0386P)²+1.3658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0808
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7041
_reflns_number_total             7356
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06436k2.cif
_cod_data_source_block           exp_13456_auto
_cod_database_code               1571358
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHONCl
_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   0.980
_shelx_estimated_absorpt_t_min   0.980
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00X(H00A,H00B), C017(H01D,H01E)
2.b Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00P(H00P), C00S(H00S), C00V(H00V), C00Z(H00Z), C011(H011),
 C012(H012), C013(H013), C014(H014), C016(H016), C018(H018), C01A(H01I),
 C01B(H01J), C01C(H01K), C01F(H01R)
2.c Idealised Me refined as rotating group:
 C015(H01A,H01B,H01C), C019(H01F,H01G,H01H), C01D(H01L,H01M,H01N), C01E(H01O,
 H01P,H01Q), C01G(H01S,H01T,H01U), C01H(H01V,H01W,H01X), C01I(H01Y,H,HA)
;
_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 7.169
_oxdiff_exptl_absorpt_empirical_full_min 0.711
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
Br01 Br -0.36216(2) 1.01520(2) 0.91392(2) 0.02907(7) Uani 1 1 d . . . . .
O002 O 0.25631(11) 0.58046(10) 0.97329(7) 0.0200(2) Uani 1 1 d . . . . .
O003 O 0.16242(10) 0.23825(10) 0.96040(8) 0.0207(2) Uani 1 1 d . . . . .
O004 O 0.27599(11) 1.07566(10) 0.45294(7) 0.0201(2) Uani 1 1 d . . . . .
O005 O 0.44334(10) 0.53765(11) 0.61953(8) 0.0223(2) Uani 1 1 d . . . . .
N006 N 0.38939(12) 0.46686(12) 0.86707(9) 0.0178(3) Uani 1 1 d . . . . .
N007 N 0.27996(12) 1.01664(12) 0.59910(9) 0.0178(3) Uani 1 1 d . . . . .
N008 N 0.43071(12) 0.82693(11) 0.64930(9) 0.0171(3) Uani 1 1 d . . . . .
N009 N 0.33662(12) 0.28550(12) 0.86269(9) 0.0185(3) Uani 1 1 d . . . . .
N00A N 0.29409(12) 0.95030(12) 0.74889(9) 0.0183(3) Uani 1 1 d . . . . .
N00B N 0.42849(12) 0.89614(12) 0.49226(9) 0.0168(3) Uani 1 1 d . . . . .
N00C N 0.57600(12) 0.71682(12) 0.54417(9) 0.0180(3) Uani 1 1 d . . . . .
N00D N 0.20625(12) 0.41120(12) 0.97117(9) 0.0188(3) Uani 1 1 d . . . . .
N00E N 0.51230(13) 0.34590(12) 0.76321(9) 0.0194(3) Uani 1 1 d . . . . .
C00F C 0.77040(14) 0.50787(14) 0.71094(10) 0.0168(3) Uani 1 1 d . . . . .
C00G C 0.28765(14) 0.48174(14) 0.93379(10) 0.0170(3) Uani 1 1 d . . . . .
C00H C 0.32182(15) 0.67190(14) 0.93076(11) 0.0182(3) Uani 1 1 d . . . . .
C00I C 0.69600(14) 0.42426(14) 0.75157(11) 0.0179(3) Uani 1 1 d . . . . .
H00I H 0.721816 0.358167 0.798845 0.021 Uiso 1 1 calc R U . . .
C00J C 0.54483(14) 0.53172(14) 0.65466(11) 0.0177(3) Uani 1 1 d . . . . .
C00K C 0.47470(14) 0.81573(14) 0.56262(11) 0.0163(3) Uani 1 1 d . . . . .
C00L C 0.41018(14) 0.36509(14) 0.83270(11) 0.0175(3) Uani 1 1 d . . . . .
C00M C 0.61557(14) 0.61886(14) 0.61595(10) 0.0173(3) Uani 1 1 d . . . . .
C00N C 0.58444(14) 0.43627(14) 0.72382(11) 0.0178(3) Uani 1 1 d . . . . .
C00O C 0.23260(14) 0.67327(14) 0.60171(11) 0.0182(3) Uani 1 1 d . . . . .
C00P C 0.27978(14) 0.76028(14) 0.85936(11) 0.0178(3) Uani 1 1 d . . . . .
H00P H 0.212086 0.755574 0.836638 0.021 Uiso 1 1 calc R U . . .
C00Q C 0.23774(14) 0.31515(14) 0.93105(11) 0.0175(3) Uani 1 1 d . . . . .
C00R C 0.33573(14) 0.93065(14) 0.66245(11) 0.0164(3) Uani 1 1 d . . . . .
C00S C 0.41869(16) 0.67653(15) 0.96647(11) 0.0210(3) Uani 1 1 d . . . . .
H00S H 0.445251 0.615479 1.016042 0.025 Uiso 1 1 calc R U . . .
C00T C 0.89744(15) 0.49454(14) 0.73596(11) 0.0198(3) Uani 1 1 d . . . . .
C00U C -0.19116(15) 1.03296(15) 0.87021(11) 0.0211(3) Uani 1 1 d . . . . .
C00V C 0.72688(14) 0.60585(14) 0.64351(10) 0.0171(3) Uani 1 1 d . . . . .
H00V H 0.774830 0.665029 0.615867 0.021 Uiso 1 1 calc R U . . .
C00W C 0.33200(14) 0.99142(14) 0.51691(11) 0.0167(3) Uani 1 1 d . . . . .
C00X C 0.19825(15) 1.06480(14) 0.77206(11) 0.0186(3) Uani 1 1 d . . . . .
H00A H 0.199905 1.131499 0.717840 0.022 Uiso 1 1 calc R U . . .
H00B H 0.223151 1.089669 0.818185 0.022 Uiso 1 1 calc R U . . .
C00Y C 0.06158(14) 1.05159(13) 0.80750(11) 0.0173(3) Uani 1 1 d . . . . .
C00Z C 0.47620(16) 0.77265(15) 0.92808(12) 0.0232(3) Uani 1 1 d . . . . .
H00Z H 0.543615 0.777102 0.951227 0.028 Uiso 1 1 calc R U . . .
C010 C 0.33818(14) 0.85591(14) 0.82151(10) 0.0173(3) Uani 1 1 d . . . . .
C011 C -0.13651(15) 1.06839(15) 0.92364(11) 0.0206(3) Uani 1 1 d . . . . .
H011 H -0.184500 1.086609 0.980908 0.025 Uiso 1 1 calc R U . . .
C012 C -0.12271(16) 1.00760(16) 0.78589(12) 0.0241(3) Uani 1 1 d . . . . .
H012 H -0.161643 0.983460 0.750007 0.029 Uiso 1 1 calc R U . . .
C013 C 0.25420(15) 0.65070(15) 0.51597(11) 0.0218(3) Uani 1 1 d . . . . .
H013 H 0.328549 0.588555 0.494987 0.026 Uiso 1 1 calc R U . . .
C014 C 0.43623(15) 0.86256(15) 0.85608(11) 0.0209(3) Uani 1 1 d . . . . .
H014 H 0.475762 0.928366 0.830553 0.025 Uiso 1 1 calc R U . . .
C015 C 0.32248(16) 1.05104(15) 0.36327(11) 0.0227(3) Uani 1 1 d . . . . .
H01A H 0.276695 1.119088 0.322150 0.034 Uiso 1 1 calc R U . . .
H01B H 0.306815 0.973676 0.362354 0.034 Uiso 1 1 calc R U . . .
H01C H 0.415675 1.043544 0.344109 0.034 Uiso 1 1 calc R U . . .
C016 C 0.12540(16) 0.76782(15) 0.62993(12) 0.0230(3) Uani 1 1 d . . . . .
H016 H 0.110606 0.785669 0.687831 0.028 Uiso 1 1 calc R U . . .
C017 C 0.31589(14) 0.59456(15) 0.66728(11) 0.0203(3) Uani 1 1 d . . . . .
H01D H 0.322611 0.646420 0.704987 0.024 Uiso 1 1 calc R U . . .
H01E H 0.275490 0.529743 0.707433 0.024 Uiso 1 1 calc R U . . .
C018 C 0.00273(16) 1.01789(15) 0.75477(11) 0.0218(3) Uani 1 1 d . . . . .
H018 H 0.049540 1.001832 0.696763 0.026 Uiso 1 1 calc R U . . .
C019 C 0.54784(16) 0.24179(15) 0.71790(12) 0.0239(3) Uani 1 1 d . . . . .
H01F H 0.634432 0.189344 0.724815 0.036 Uiso 1 1 calc R U . . .
H01G H 0.548062 0.273047 0.653756 0.036 Uiso 1 1 calc R U . . .
H01H H 0.484841 0.193214 0.744772 0.036 Uiso 1 1 calc R U . . .
C01A C -0.00956(15) 1.07668(14) 0.89143(11) 0.0191(3) Uani 1 1 d . . . . .
H01I H 0.029392 1.100062 0.927724 0.023 Uiso 1 1 calc R U . . .
C01B C 0.16810(17) 0.71817(16) 0.46066(12) 0.0253(3) Uani 1 1 d . . . . .
H01J H 0.183224 0.701096 0.402472 0.030 Uiso 1 1 calc R U . . .
C01C C 0.05986(17) 0.81058(16) 0.48996(12) 0.0270(4) Uani 1 1 d . . . . .
H01K H 0.000065 0.855751 0.452565 0.032 Uiso 1 1 calc R U . . .
C01D C 0.63970(16) 0.69879(15) 0.45264(11) 0.0235(3) Uani 1 1 d . . . . .
H01L H 0.606566 0.640666 0.437564 0.035 Uiso 1 1 calc R U . . .
H01M H 0.733418 0.665348 0.448046 0.035 Uiso 1 1 calc R U . . .
H01N H 0.621992 0.778227 0.410687 0.035 Uiso 1 1 calc R U . . .
C01E C 0.05195(16) 0.26833(16) 1.03334(12) 0.0254(4) Uani 1 1 d . . . . .
H01O H -0.002876 0.351440 1.014908 0.038 Uiso 1 1 calc R U . . .
H01P H 0.082149 0.265795 1.086308 0.038 Uiso 1 1 calc R U . . .
H01Q H 0.001763 0.208118 1.048203 0.038 Uiso 1 1 calc R U . . .
C01F C 0.04019(16) 0.83604(16) 0.57432(12) 0.0270(4) Uani 1 1 d . . . . .
H01R H -0.032139 0.900658 0.594177 0.032 Uiso 1 1 calc R U . . .
C01G C 1.00694(16) 0.48739(17) 0.65094(12) 0.0274(4) Uani 1 1 d . . . . .
H01S H 1.013106 0.417513 0.625343 0.041 Uiso 1 1 calc R U . . .
H01T H 1.089228 0.475777 0.666621 0.041 Uiso 1 1 calc R U . . .
H01U H 0.988343 0.564305 0.606622 0.041 Uiso 1 1 calc R U . . .
C01H C 0.93395(17) 0.37763(17) 0.80589(13) 0.0297(4) Uani 1 1 d . . . . .
H01V H 0.866499 0.381472 0.861445 0.044 Uiso 1 1 calc R U . . .
H01W H 1.016836 0.371187 0.818537 0.044 Uiso 1 1 calc R U . . .
H01X H 0.941955 0.305128 0.782613 0.044 Uiso 1 1 calc R U . . .
C01I C 0.88400(18) 0.60635(17) 0.77473(13) 0.0294(4) Uani 1 1 d . . . . .
H01Y H 0.864947 0.682179 0.729528 0.044 Uiso 1 1 calc R U . . .
H H 0.965211 0.597193 0.790977 0.044 Uiso 1 1 calc R U . . .
HA H 0.813273 0.611078 0.828453 0.044 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'
Br Br -0.6763 1.2805 '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
C00G O002 C00H 117.50(12) . . ?
C00Q O003 C01E 116.08(12) . . ?
C00W O004 C015 116.45(12) . . ?
C00J O005 C017 115.78(12) . . ?
C00G N006 C00L 113.13(13) . . ?
C00W N007 C00R 112.62(13) . . ?
C00R N008 C00K 113.98(13) . . ?
C00Q N009 C00L 113.43(13) . . ?
C00R N00A C00X 122.02(13) . . ?
C00R N00A C010 120.52(12) . . ?
C010 N00A C00X 117.38(12) . . ?
C00W N00B C00K 112.88(13) . . ?
C00K N00C C00M 119.89(13) . . ?
C00K N00C C01D 122.55(13) . . ?
C00M N00C C01D 117.25(12) . . ?
C00G N00D C00Q 111.69(13) . . ?
C00L N00E C00N 120.19(13) . . ?
C00L N00E C019 123.00(13) . . ?
C00N N00E C019 116.50(13) . . ?
C00I C00F C00T 122.78(14) . . ?
C00I C00F C00V 117.66(14) . . ?
C00V C00F C00T 119.55(14) . . ?
N006 C00G O002 118.68(14) . . ?
N006 C00G N00D 128.87(14) . . ?
N00D C00G O002 112.45(13) . . ?
C00P C00H O002 118.80(14) . . ?
C00S C00H O002 118.71(14) . . ?
C00S C00H C00P 122.26(15) . . ?
C00F C00I H00I 119.5 . . ?
C00N C00I C00F 120.98(14) . . ?
C00N C00I H00I 119.5 . . ?
O005 C00J C00M 119.40(14) . . ?
O005 C00J C00N 121.60(14) . . ?
C00N C00J C00M 118.85(14) . . ?
N008 C00K N00B 125.63(13) . . ?
N008 C00K N00C 116.91(13) . . ?
N00B C00K N00C 117.44(14) . . ?
N009 C00L N006 125.03(14) . . ?
N00E C00L N006 115.86(14) . . ?
N00E C00L N009 119.11(14) . . ?
C00J C00M N00C 119.16(14) . . ?
C00V C00M N00C 120.66(14) . . ?
C00V C00M C00J 120.08(14) . . ?
C00I C00N N00E 120.36(14) . . ?
C00J C00N N00E 118.89(14) . . ?
C00J C00N C00I 120.67(14) . . ?
C013 C00O C016 118.76(15) . . ?
C013 C00O C017 122.44(14) . . ?
C016 C00O C017 118.70(14) . . ?
C00H C00P H00P 120.6 . . ?
C00H C00P C010 118.89(14) . . ?
C010 C00P H00P 120.6 . . ?
N009 C00Q O003 114.09(13) . . ?
N009 C00Q N00D 127.84(14) . . ?
N00D C00Q O003 118.07(14) . . ?
N007 C00R N00A 117.61(13) . . ?
N008 C00R N007 126.33(14) . . ?
N008 C00R N00A 116.05(13) . . ?
C00H C00S H00S 120.9 . . ?
C00H C00S C00Z 118.28(15) . . ?
C00Z C00S H00S 120.9 . . ?
C00F C00T C01G 108.81(13) . . ?
C00F C00T C01I 109.75(13) . . ?
C01H C00T C00F 112.03(13) . . ?
C01H C00T C01G 108.13(14) . . ?
C01H C00T C01I 108.25(14) . . ?
C01I C00T C01G 109.85(14) . . ?
C011 C00U Br01 119.44(12) . . ?
C011 C00U C012 121.41(15) . . ?
C012 C00U Br01 119.14(12) . . ?
C00F C00V H00V 119.2 . . ?
C00M C00V C00F 121.67(14) . . ?
C00M C00V H00V 119.2 . . ?
N007 C00W O004 113.35(13) . . ?
N00B C00W O004 118.18(14) . . ?
N00B C00W N007 128.47(14) . . ?
N00A C00X H00A 109.0 . . ?
N00A C00X H00B 109.0 . . ?
N00A C00X C00Y 113.08(12) . . ?
H00A C00X H00B 107.8 . . ?
C00Y C00X H00A 109.0 . . ?
C00Y C00X H00B 109.0 . . ?
C018 C00Y C00X 120.42(14) . . ?
C01A C00Y C00X 121.03(14) . . ?
C01A C00Y C018 118.52(14) . . ?
C00S C00Z H00Z 119.6 . . ?
C00S C00Z C014 120.72(15) . . ?
C014 C00Z H00Z 119.6 . . ?
C00P C010 N00A 119.90(14) . . ?
C00P C010 C014 120.00(15) . . ?
C014 C010 N00A 120.06(14) . . ?
C00U C011 H011 120.8 . . ?
C00U C011 C01A 118.38(15) . . ?
C01A C011 H011 120.8 . . ?
C00U C012 H012 120.4 . . ?
C018 C012 C00U 119.23(15) . . ?
C018 C012 H012 120.4 . . ?
C00O C013 H013 119.7 . . ?
C01B C013 C00O 120.57(15) . . ?
C01B C013 H013 119.7 . . ?
C00Z C014 C010 119.85(15) . . ?
C00Z C014 H014 120.1 . . ?
C010 C014 H014 120.1 . . ?
O004 C015 H01A 109.5 . . ?
O004 C015 H01B 109.5 . . ?
O004 C015 H01C 109.5 . . ?
H01A C015 H01B 109.5 . . ?
H01A C015 H01C 109.5 . . ?
H01B C015 H01C 109.5 . . ?
C00O C016 H016 119.7 . . ?
C01F C016 C00O 120.62(15) . . ?
C01F C016 H016 119.7 . . ?
O005 C017 C00O 110.17(13) . . ?
O005 C017 H01D 109.6 . . ?
O005 C017 H01E 109.6 . . ?
C00O C017 H01D 109.6 . . ?
C00O C017 H01E 109.6 . . ?
H01D C017 H01E 108.1 . . ?
C00Y C018 H018 119.6 . . ?
C012 C018 C00Y 120.87(15) . . ?
C012 C018 H018 119.6 . . ?
N00E C019 H01F 109.5 . . ?
N00E C019 H01G 109.5 . . ?
N00E C019 H01H 109.5 . . ?
H01F C019 H01G 109.5 . . ?
H01F C019 H01H 109.5 . . ?
H01G C019 H01H 109.5 . . ?
C00Y C01A C011 121.58(15) . . ?
C00Y C01A H01I 119.2 . . ?
C011 C01A H01I 119.2 . . ?
C013 C01B H01J 119.8 . . ?
C013 C01B C01C 120.36(16) . . ?
C01C C01B H01J 119.8 . . ?
C01B C01C H01K 120.4 . . ?
C01F C01C C01B 119.23(16) . . ?
C01F C01C H01K 120.4 . . ?
N00C C01D H01L 109.5 . . ?
N00C C01D H01M 109.5 . . ?
N00C C01D H01N 109.5 . . ?
H01L C01D H01M 109.5 . . ?
H01L C01D H01N 109.5 . . ?
H01M C01D H01N 109.5 . . ?
O003 C01E H01O 109.5 . . ?
O003 C01E H01P 109.5 . . ?
O003 C01E H01Q 109.5 . . ?
H01O C01E H01P 109.5 . . ?
H01O C01E H01Q 109.5 . . ?
H01P C01E H01Q 109.5 . . ?
C016 C01F H01R 119.8 . . ?
C01C C01F C016 120.40(15) . . ?
C01C C01F H01R 119.8 . . ?
C00T C01G H01S 109.5 . . ?
C00T C01G H01T 109.5 . . ?
C00T C01G H01U 109.5 . . ?
H01S C01G H01T 109.5 . . ?
H01S C01G H01U 109.5 . . ?
H01T C01G H01U 109.5 . . ?
C00T C01H H01V 109.5 . . ?
C00T C01H H01W 109.5 . . ?
C00T C01H H01X 109.5 . . ?
H01V C01H H01W 109.5 . . ?
H01V C01H H01X 109.5 . . ?
H01W C01H H01X 109.5 . . ?
C00T C01I H01Y 109.5 . . ?
C00T C01I H 109.5 . . ?
C00T C01I HA 109.5 . . ?
H01Y C01I H 109.5 . . ?
H01Y C01I HA 109.5 . . ?
H C01I HA 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
Br01 C00U 1.8997(16) . ?
O002 C00G 1.3563(18) . ?
O002 C00H 1.4047(19) . ?
O003 C00Q 1.3346(19) . ?
O003 C01E 1.4470(19) . ?
O004 C00W 1.3430(18) . ?
O004 C015 1.4355(19) . ?
O005 C00J 1.3772(18) . ?
O005 C017 1.4400(18) . ?
N006 C00G 1.310(2) . ?
N006 C00L 1.363(2) . ?
N007 C00R 1.343(2) . ?
N007 C00W 1.332(2) . ?
N008 C00K 1.343(2) . ?
N008 C00R 1.3418(19) . ?
N009 C00L 1.345(2) . ?
N009 C00Q 1.332(2) . ?
N00A C00R 1.368(2) . ?
N00A C00X 1.4717(18) . ?
N00A C010 1.435(2) . ?
N00B C00K 1.353(2) . ?
N00B C00W 1.3253(19) . ?
N00C C00K 1.3540(19) . ?
N00C C00M 1.430(2) . ?
N00C C01D 1.456(2) . ?
N00D C00G 1.334(2) . ?
N00D C00Q 1.335(2) . ?
N00E C00L 1.343(2) . ?
N00E C00N 1.439(2) . ?
N00E C019 1.4625(19) . ?
C00F C00I 1.396(2) . ?
C00F C00T 1.533(2) . ?
C00F C00V 1.398(2) . ?
C00H C00P 1.384(2) . ?
C00H C00S 1.381(2) . ?
C00I H00I 0.9500 . ?
C00I C00N 1.393(2) . ?
C00J C00M 1.397(2) . ?
C00J C00N 1.388(2) . ?
C00M C00V 1.386(2) . ?
C00O C013 1.389(2) . ?
C00O C016 1.394(2) . ?
C00O C017 1.505(2) . ?
C00P H00P 0.9500 . ?
C00P C010 1.388(2) . ?
C00S H00S 0.9500 . ?
C00S C00Z 1.387(2) . ?
C00T C01G 1.536(2) . ?
C00T C01H 1.525(2) . ?
C00T C01I 1.535(2) . ?
C00U C011 1.384(2) . ?
C00U C012 1.388(2) . ?
C00V H00V 0.9500 . ?
C00X H00A 0.9900 . ?
C00X H00B 0.9900 . ?
C00X C00Y 1.515(2) . ?
C00Y C018 1.397(2) . ?
C00Y C01A 1.389(2) . ?
C00Z H00Z 0.9500 . ?
C00Z C014 1.391(2) . ?
C010 C014 1.392(2) . ?
C011 H011 0.9500 . ?
C011 C01A 1.392(2) . ?
C012 H012 0.9500 . ?
C012 C018 1.382(2) . ?
C013 H013 0.9500 . ?
C013 C01B 1.388(2) . ?
C014 H014 0.9500 . ?
C015 H01A 0.9800 . ?
C015 H01B 0.9800 . ?
C015 H01C 0.9800 . ?
C016 H016 0.9500 . ?
C016 C01F 1.386(2) . ?
C017 H01D 0.9900 . ?
C017 H01E 0.9900 . ?
C018 H018 0.9500 . ?
C019 H01F 0.9800 . ?
C019 H01G 0.9800 . ?
C019 H01H 0.9800 . ?
C01A H01I 0.9500 . ?
C01B H01J 0.9500 . ?
C01B C01C 1.390(2) . ?
C01C H01K 0.9500 . ?
C01C C01F 1.385(3) . ?
C01D H01L 0.9800 . ?
C01D H01M 0.9800 . ?
C01D H01N 0.9800 . ?
C01E H01O 0.9800 . ?
C01E H01P 0.9800 . ?
C01E H01Q 0.9800 . ?
C01F H01R 0.9500 . ?
C01G H01S 0.9800 . ?
C01G H01T 0.9800 . ?
C01G H01U 0.9800 . ?
C01H H01V 0.9800 . ?
C01H H01W 0.9800 . ?
C01H H01X 0.9800 . ?
C01I H01Y 0.9800 . ?
C01I H 0.9800 . ?
C01I HA 0.9800 . ?
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
Br01 C00U C011 C01A 177.84(12) . . . . ?
Br01 C00U C012 C018 -178.62(13) . . . . ?
O002 C00H C00P C010 175.34(13) . . . . ?
O002 C00H C00S C00Z -175.28(14) . . . . ?
O005 C00J C00M N00C 3.8(2) . . . . ?
O005 C00J C00M C00V -172.50(13) . . . . ?
O005 C00J C00N N00E -3.9(2) . . . . ?
O005 C00J C00N C00I 172.79(13) . . . . ?
N00A C00X C00Y C018 -59.13(19) . . . . ?
N00A C00X C00Y C01A 123.11(15) . . . . ?
N00A C010 C014 C00Z 178.25(14) . . . . ?
N00C C00M C00V C00F -177.29(13) . . . . ?
C00F C00I C00N N00E 176.88(13) . . . . ?
C00F C00I C00N C00J 0.3(2) . . . . ?
C00G O002 C00H C00P 81.51(17) . . . . ?
C00G O002 C00H C00S -103.88(16) . . . . ?
C00G N006 C00L N009 -0.4(2) . . . . ?
C00G N006 C00L N00E 179.14(13) . . . . ?
C00G N00D C00Q O003 -178.48(13) . . . . ?
C00G N00D C00Q N009 0.6(2) . . . . ?
C00H O002 C00G N006 10.4(2) . . . . ?
C00H O002 C00G N00D -169.95(13) . . . . ?
C00H C00P C010 N00A -178.46(13) . . . . ?
C00H C00P C010 C014 -0.7(2) . . . . ?
C00H C00S C00Z C014 0.6(2) . . . . ?
C00I C00F C00T C01G 122.20(16) . . . . ?
C00I C00F C00T C01H 2.7(2) . . . . ?
C00I C00F C00T C01I -117.57(16) . . . . ?
C00I C00F C00V C00M -1.5(2) . . . . ?
C00J O005 C017 C00O 140.64(14) . . . . ?
C00J C00M C00V C00F -1.1(2) . . . . ?
C00K N008 C00R N007 3.3(2) . . . . ?
C00K N008 C00R N00A -175.60(13) . . . . ?
C00K N00B C00W O004 -178.21(13) . . . . ?
C00K N00B C00W N007 1.5(2) . . . . ?
C00K N00C C00M C00J 78.54(18) . . . . ?
C00K N00C C00M C00V -105.20(17) . . . . ?
C00L N006 C00G O002 -179.55(13) . . . . ?
C00L N006 C00G N00D 0.8(2) . . . . ?
C00L N009 C00Q O003 178.79(13) . . . . ?
C00L N009 C00Q N00D -0.4(2) . . . . ?
C00L N00E C00N C00I 94.97(18) . . . . ?
C00L N00E C00N C00J -88.34(18) . . . . ?
C00M N00C C00K N008 11.5(2) . . . . ?
C00M N00C C00K N00B -170.00(13) . . . . ?
C00M C00J C00N N00E -179.48(13) . . . . ?
C00M C00J C00N C00I -2.8(2) . . . . ?
C00N N00E C00L N006 -6.0(2) . . . . ?
C00N N00E C00L N009 173.54(14) . . . . ?
C00N C00J C00M N00C 179.48(13) . . . . ?
C00N C00J C00M C00V 3.2(2) . . . . ?
C00O C013 C01B C01C 0.9(3) . . . . ?
C00O C016 C01F C01C 0.5(3) . . . . ?
C00P C00H C00S C00Z -0.9(2) . . . . ?
C00P C010 C014 C00Z 0.5(2) . . . . ?
C00Q N009 C00L N006 0.2(2) . . . . ?
C00Q N009 C00L N00E -179.32(14) . . . . ?
C00Q N00D C00G O002 179.44(12) . . . . ?
C00Q N00D C00G N006 -0.9(2) . . . . ?
C00R N007 C00W O004 179.08(12) . . . . ?
C00R N007 C00W N00B -0.6(2) . . . . ?
C00R N008 C00K N00B -2.3(2) . . . . ?
C00R N008 C00K N00C 176.08(13) . . . . ?
C00R N00A C00X C00Y 97.83(17) . . . . ?
C00R N00A C010 C00P -81.61(18) . . . . ?
C00R N00A C010 C014 100.67(17) . . . . ?
C00S C00H C00P C010 0.9(2) . . . . ?
C00S C00Z C014 C010 -0.5(2) . . . . ?
C00T C00F C00I C00N -176.83(14) . . . . ?
C00T C00F C00V C00M 177.28(14) . . . . ?
C00U C011 C01A C00Y 0.7(2) . . . . ?
C00U C012 C018 C00Y 0.9(3) . . . . ?
C00V C00F C00I C00N 1.9(2) . . . . ?
C00V C00F C00T C01G -56.47(18) . . . . ?
C00V C00F C00T C01H -175.97(14) . . . . ?
C00V C00F C00T C01I 63.76(19) . . . . ?
C00W N007 C00R N008 -2.0(2) . . . . ?
C00W N007 C00R N00A 176.89(13) . . . . ?
C00W N00B C00K N008 0.1(2) . . . . ?
C00W N00B C00K N00C -178.21(13) . . . . ?
C00X N00A C00R N007 -4.1(2) . . . . ?
C00X N00A C00R N008 174.91(13) . . . . ?
C00X N00A C010 C00P 95.28(17) . . . . ?
C00X N00A C010 C014 -82.44(18) . . . . ?
C00X C00Y C018 C012 -178.91(15) . . . . ?
C00X C00Y C01A C011 178.10(14) . . . . ?
C010 N00A C00R N007 172.62(13) . . . . ?
C010 N00A C00R N008 -8.3(2) . . . . ?
C010 N00A C00X C00Y -79.02(17) . . . . ?
C011 C00U C012 C018 0.1(3) . . . . ?
C012 C00U C011 C01A -0.8(2) . . . . ?
C013 C00O C016 C01F 1.6(2) . . . . ?
C013 C00O C017 O005 26.0(2) . . . . ?
C013 C01B C01C C01F 1.2(3) . . . . ?
C015 O004 C00W N007 -176.77(13) . . . . ?
C015 O004 C00W N00B 2.9(2) . . . . ?
C016 C00O C013 C01B -2.3(2) . . . . ?
C016 C00O C017 O005 -157.79(14) . . . . ?
C017 O005 C00J C00M -99.85(16) . . . . ?
C017 O005 C00J C00N 84.58(17) . . . . ?
C017 C00O C013 C01B 173.95(15) . . . . ?
C017 C00O C016 C01F -174.78(16) . . . . ?
C018 C00Y C01A C011 0.3(2) . . . . ?
C019 N00E C00L N006 -179.49(14) . . . . ?
C019 N00E C00L N009 0.1(2) . . . . ?
C019 N00E C00N C00I -91.17(18) . . . . ?
C019 N00E C00N C00J 85.51(17) . . . . ?
C01A C00Y C018 C012 -1.1(2) . . . . ?
C01B C01C C01F C016 -1.8(3) . . . . ?
C01D N00C C00K N008 -174.98(14) . . . . ?
C01D N00C C00K N00B 3.5(2) . . . . ?
C01D N00C C00M C00J -95.31(17) . . . . ?
C01D N00C C00M C00V 80.95(18) . . . . ?
C01E O003 C00Q N009 -178.66(14) . . . . ?
C01E O003 C00Q N00D 0.6(2) . . . . ?
