#------------------------------------------------------------------------------
#$Date: 2025-11-25 12:00:57 +0100 (Tue 25 de Nov de 2025) $
#$Revision: 303358 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/62/1576274.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_1576274
loop_
_publ_author_name
'Jiang, Yi-Fan Shuo'
'Zhang, Yue'
'Tong, Shuo'
'Zhu, Jieping'
'Wang, Mei-Xiang'
_publ_section_title
;
 Inherently Chiral Homo-Heteracalixarenes: Design and Synthesis via
 Enantioselective Intramolecular Sonogashira Cross-coupling Reaction
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC05923B
_journal_year                    2025
_chemical_formula_moiety         'C68 H63 N7 O'
_chemical_formula_sum            'C68 H63 N7 O'
_chemical_formula_weight         994.25
_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_block_doi                 10.5517/ccdc.csd.cc2lzv6n
_audit_creation_date             2025-09-15
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-11-06 deposited with the CCDC.	2025-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                94.975(2)
_cell_angle_beta                 91.129(2)
_cell_angle_gamma                111.187(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7047(2)
_cell_length_b                   13.5587(2)
_cell_length_c                   20.6357(4)
_cell_measurement_reflns_used    18469
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      76.1250
_cell_measurement_theta_min      2.1020
_cell_volume                     2777.93(9)
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00 -53.00   0.50    0.07    --  -47.40 125.00-158.00   50
  2  ω   -107.00 -33.00   0.50    0.29    -- -104.00 125.00-158.00  148
  3  ω    -74.00 -33.00   0.50    0.29    -- -104.00 125.00 -60.00   82
  4  ω   -127.00 -33.00   0.50    0.29    -- -104.00 147.00   7.00  188
  5  ω    -82.00 -56.00   0.50    0.07    --  -47.40 147.00   7.00   52
  6  ω   -103.00 -53.00   0.50    0.29    -- -104.00  77.00 -30.00  100
  7  ω    -64.00 -33.00   0.50    0.29    -- -104.00  57.00   0.00   62
  8  ω    -62.00 -32.00   0.50    0.29    -- -104.00  57.00  30.00   60
  9  ω    -19.00  18.00   0.50    0.07    --  -47.40  19.00  30.00   74
 10  ω    -25.00  25.00   0.50    0.07    --  -47.40  19.00-120.00  100
 11  ω   -115.00 -74.00   0.50    0.07    --  -47.40-125.00-150.00   82
 12  ω   -118.00 -74.00   0.50    0.07    --  -47.40-125.00-180.00   88
 13  ω    -88.00 -63.00   0.50    0.07    --  -47.40-147.00 -41.00   50
 14  ω   -112.00 -87.00   0.50    0.07    --  -47.40-125.00  90.00   50
 15  ω   -117.00 -77.00   0.50    0.07    --  -47.40-125.00 -30.00   80
 16  ω   -117.00 -27.00   0.50    0.07    --  -47.40 -77.00 -90.00  180
 17  ω   -139.00 -93.00   0.50    0.29    -- -104.00 -19.00-180.00   92
 18  ω   -173.00-148.00   0.50    0.29    -- -104.00 -19.00-180.00   50
 19  ω   -122.00 -94.00   0.50    0.29    -- -104.00 -38.00  30.00   56
 20  ω   -174.00-148.00   0.50    0.29    -- -104.00 -38.00  30.00   52
 21  ω   -175.00 -95.00   0.50    0.29    -- -104.00 -38.00 120.00  160
 22  ω   -143.00-117.00   0.50    0.29    -- -104.00-147.00 -41.00   52
 23  ω   -154.00 -79.00   0.50    0.29    -- -104.00-125.00 -90.00  150
 24  ω   -129.00-103.00   0.50    0.29    -- -104.00-125.00 124.00   52
 25  ω     38.00  64.00   0.50    0.29    --  104.75 -57.00-180.00   52
 26  ω    -23.00  29.00   0.50    0.07    --   47.40 -19.00   0.00  104
 27  ω     38.00  66.00   0.50    0.29    --  104.75 -57.00 120.00   56
 28  ω     33.00  65.00   0.50    0.29    --  104.75 -57.00 150.00   64
 29  ω     44.00  88.00   0.50    0.29    --  104.75 -99.00 150.00   88
 30  ω     33.00 104.00   0.50    0.29    --  104.75-125.00 124.00  142
 31  ω     22.00  93.00   0.50    0.07    --   47.40-125.00 124.00  142
 32  ω     68.00  97.00   0.50    0.29    --  104.75-125.00  60.00   58
 33  ω     68.00 107.00   0.50    0.07    --   47.40-147.00 -41.00   78
 34  ω     87.00 128.00   0.50    0.29    --  104.75-147.00 -41.00   82
 35  ω     34.00 127.00   0.50    0.29    --  104.75-146.00-121.34  186
 36  ω     34.00 102.00   0.50    0.29    --  104.75 -99.00 -60.00  136
 37  ω     64.00 103.00   0.50    0.29    --  104.75 -99.00 -30.00   78
 38  ω     34.00  98.00   0.50    0.29    --  104.75 -99.00 120.00  128
 39  ω     94.00 163.00   0.50    0.29    --  104.75  38.00 -60.00  138
 40  ω    105.00 131.00   0.50    0.29    --  104.75 125.00-158.00   52
 41  ω    130.00 161.00   0.50    0.29    --  104.75 125.00 -30.00   62
 42  ω     75.00 133.00   0.50    0.29    --  104.75 147.00   7.00  116
 43  ω     83.00 117.00   0.50    0.29    --  104.75 125.00 -30.00   68
 44  ω     70.00 120.00   0.50    0.07    --   47.40 147.00   7.00  100
;
_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      -0.0520836000
_diffrn_orient_matrix_UB_12      -0.0355653000
_diffrn_orient_matrix_UB_13      -0.0715538000
_diffrn_orient_matrix_UB_21      -0.1446415000
_diffrn_orient_matrix_UB_22      -0.0469201000
_diffrn_orient_matrix_UB_23      0.0219701000
_diffrn_orient_matrix_UB_31      -0.0161682000
_diffrn_orient_matrix_UB_32      0.1074019000
_diffrn_orient_matrix_UB_33      -0.0054804000
_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  0.0432
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37390
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.616
_diffrn_reflns_theta_min         2.152
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         11154
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0440P)²+1.5204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1382
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9109
_reflns_number_total             11154
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc05923b2.cif
_cod_data_source_block           exp_4636_auto
_cod_database_code               1576274
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N Cl'
_chemical_oxdiff_usercomment     'C H O N Cl'
_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   0.973
_shelx_estimated_absorpt_t_min   0.874
_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. Rigid bond restraints
 C01A, N004
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C014(H01A,H01B), C018(H01C,H01D)
3.b Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00Q(H00Q), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C011(H011), C012(H012), C013(H013),
 C015(H015), C016(H016), C017(H017), C019(H019), C01B(H01E), C01D(H01F),
 C01G(H01J), C01H(H01K), C01J(H01L), C01L(H01P), C01M(H01Q), C01N(H01R),
 C01O(H01S), C01P(H01T), C01Q(H01U), C01S(H01Y), C01T(H01Z), C01U(H01),
 C01V(H1), C01Y(H4), C022(H022), C023(H023), C024(H024)
3.c Idealised Me refined as rotating group:
 C01E(H01G,H01H,H01I), C01K(H01M,H01N,H01O), C01R(H01V,H01W,H01X), C01W(H2,H,
 HA), C01X(H3,HB,HC), C01Z(H5,HD,HE), C020(H02A,H02B,H02C), C021(H02D,H02E,H02F)
;
_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 1.684
_oxdiff_exptl_absorpt_empirical_full_min 0.437
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
O001 O 0.56078(14) 0.07547(10) 0.58196(6) 0.0390(3) Uani 1 1 d . . . . .
N002 N 0.49828(16) -0.02492(12) 0.69939(7) 0.0369(3) Uani 1 1 d . . . . .
N003 N 0.81452(18) 0.12827(13) 0.53420(7) 0.0408(4) Uani 1 1 d . . . . .
N004 N 0.83622(18) 0.26129(13) 0.46772(7) 0.0428(4) Uani 1 1 d . U . . .
N005 N 0.78951(18) 0.27886(13) 0.58014(7) 0.0422(4) Uani 1 1 d . . . . .
N006 N 0.7490(2) 0.42667(14) 0.62199(8) 0.0491(4) Uani 1 1 d . . . . .
N007 N 0.79435(19) 0.41466(14) 0.51320(8) 0.0485(4) Uani 1 1 d . . . . .
C008 C 0.46719(18) 0.28849(14) 0.86875(8) 0.0313(4) Uani 1 1 d . . . . .
C009 C 0.35878(17) 0.28872(14) 0.90648(8) 0.0318(4) Uani 1 1 d . . . . .
C00A C 0.29276(17) 0.19903(14) 0.94705(8) 0.0328(4) Uani 1 1 d . . . . .
N00B N 0.8465(2) 0.39833(15) 0.40638(8) 0.0560(5) Uani 1 1 d . . . . .
C00C C 0.31140(18) 0.37242(14) 0.90574(8) 0.0328(4) Uani 1 1 d . . . . .
C00D C 0.37322(18) 0.45745(14) 0.86869(8) 0.0333(4) Uani 1 1 d . . . . .
C00E C 0.65866(19) 0.05947(14) 0.61938(8) 0.0351(4) Uani 1 1 d . . . . .
C00F C 0.31838(19) 0.54424(15) 0.86485(9) 0.0358(4) Uani 1 1 d . . . . .
C00G C 0.64332(18) 0.37293(14) 0.79036(8) 0.0336(4) Uani 1 1 d . . . . .
C00H C 0.49203(18) 0.12206(14) 0.81604(8) 0.0333(4) Uani 1 1 d . . . . .
H00H H 0.456392 0.133505 0.776071 0.040 Uiso 1 1 calc R U . . .
C00I C 0.48402(18) 0.45877(14) 0.83236(8) 0.0345(4) Uani 1 1 d . . . . .
C00J C 0.51309(17) 0.19645(14) 0.86988(8) 0.0325(4) Uani 1 1 d . . . . .
C00K C 0.52235(18) 0.03105(14) 0.81980(9) 0.0347(4) Uani 1 1 d . . . . .
C00L C 0.63215(19) 0.01420(14) 0.67889(8) 0.0345(4) Uani 1 1 d . . . . .
C00M C 0.52938(18) 0.37365(14) 0.83131(8) 0.0329(4) Uani 1 1 d . . . . .
C00N C 0.19150(18) 0.36913(14) 0.94279(9) 0.0340(4) Uani 1 1 d . . . . .
C00O C 0.7871(2) 0.08725(14) 0.59623(8) 0.0365(4) Uani 1 1 d . . . . .
C00P C 0.87022(19) 0.04335(15) 0.69497(9) 0.0368(4) Uani 1 1 d . . . . .
C00Q C 0.57961(19) 0.01765(15) 0.87786(9) 0.0383(4) Uani 1 1 d . . . . .
H00Q H 0.602954 -0.043151 0.880760 0.046 Uiso 1 1 calc R U . . .
C00R C 0.5534(2) 0.55289(15) 0.79599(9) 0.0380(4) Uani 1 1 d . . . . .
C00S C 0.8133(2) 0.22605(15) 0.52671(9) 0.0387(4) Uani 1 1 d . . . . .
C00T C 0.6423(2) 0.39248(14) 0.72503(9) 0.0364(4) Uani 1 1 d . . . . .
H00T H 0.567162 0.403734 0.706493 0.044 Uiso 1 1 calc R U . . .
C00U C 0.75173(18) 0.35304(15) 0.81615(9) 0.0369(4) Uani 1 1 d . . . . .
H00U H 0.755218 0.340446 0.860606 0.044 Uiso 1 1 calc R U . . .
C00V C 0.24022(18) 0.09407(15) 0.91961(9) 0.0371(4) Uani 1 1 d . . . . .
H00V H 0.247024 0.078362 0.874351 0.045 Uiso 1 1 calc R U . . .
C00W C 0.56907(18) 0.18054(15) 0.92784(9) 0.0355(4) Uani 1 1 d . . . . .
H00W H 0.583926 0.230847 0.964928 0.043 Uiso 1 1 calc R U . . .
C00X C 0.60300(19) 0.09214(16) 0.93160(9) 0.0397(4) Uani 1 1 d . . . . .
H00X H 0.642384 0.082294 0.970997 0.048 Uiso 1 1 calc R U . . .
C00Y C 0.28198(19) 0.21907(16) 1.01372(9) 0.0387(4) Uani 1 1 d . . . . .
H00Y H 0.316981 0.290169 1.033625 0.046 Uiso 1 1 calc R U . . .
C00Z C 0.74026(19) 0.01080(14) 0.71633(9) 0.0360(4) Uani 1 1 d . . . . .
H00Z H 0.724567 -0.014700 0.758001 0.043 Uiso 1 1 calc R U . . .
C010 C 0.7486(2) 0.39586(14) 0.68649(9) 0.0399(4) Uani 1 1 d . . . . .
C011 C 0.8546(2) 0.37365(16) 0.71278(10) 0.0437(5) Uani 1 1 d . . . . .
H011 H 0.926886 0.373625 0.686779 0.052 Uiso 1 1 calc R U . . .
C012 C 0.06717(19) 0.29269(16) 0.92335(10) 0.0409(4) Uani 1 1 d . . . . .
H012 H 0.058703 0.244032 0.886025 0.049 Uiso 1 1 calc R U . . .
C013 C 0.3891(2) 0.64803(16) 0.89143(10) 0.0435(4) Uani 1 1 d . . . . .
H013 H 0.471651 0.664210 0.915646 0.052 Uiso 1 1 calc R U . . .
C014 C 0.4797(2) -0.05819(14) 0.76508(9) 0.0387(4) Uani 1 1 d . . . . .
H01A H 0.530991 -0.104881 0.771195 0.046 Uiso 1 1 calc R U . . .
H01B H 0.383633 -0.101146 0.768661 0.046 Uiso 1 1 calc R U . . .
C015 C 0.1967(2) 0.52289(16) 0.83093(9) 0.0414(4) Uani 1 1 d . . . . .
H015 H 0.146118 0.452209 0.813133 0.050 Uiso 1 1 calc R U . . .
C016 C 0.85488(19) 0.35158(16) 0.77690(10) 0.0416(4) Uani 1 1 d . . . . .
H016 H 0.926936 0.335124 0.794407 0.050 Uiso 1 1 calc R U . . .
C017 C 0.8906(2) 0.07808(15) 0.63319(9) 0.0389(4) Uani 1 1 d . . . . .
H017 H 0.976958 0.095755 0.616190 0.047 Uiso 1 1 calc R U . . .
C018 C 0.4997(2) 0.14280(16) 0.61488(9) 0.0413(4) Uani 1 1 d . . . . .
H01C H 0.569885 0.205072 0.639073 0.050 Uiso 1 1 calc R U . . .
H01D H 0.437649 0.103122 0.646636 0.050 Uiso 1 1 calc R U . . .
C019 C 0.2022(2) 0.43930(17) 0.99790(10) 0.0441(5) Uani 1 1 d . . . . .
H019 H 0.286474 0.492823 1.011670 0.053 Uiso 1 1 calc R U . . .
C01A C 0.8259(2) 0.35615(17) 0.46452(9) 0.0458(5) Uani 1 1 d . U . . .
C01B C 0.1779(2) 0.01182(17) 0.95733(10) 0.0440(5) Uani 1 1 d . . . . .
H01E H 0.141860 -0.059445 0.937743 0.053 Uiso 1 1 calc R U . . .
C01C C 0.7795(2) 0.37099(16) 0.56979(9) 0.0436(5) Uani 1 1 d . . . . .
C01D C 0.6864(2) 0.61620(15) 0.81258(10) 0.0445(5) Uani 1 1 d . . . . .
H01F H 0.733447 0.599859 0.847053 0.053 Uiso 1 1 calc R U . . .
C01E C 0.4007(2) -0.10403(16) 0.65235(10) 0.0448(5) Uani 1 1 d . . . . .
H01G H 0.413895 -0.079695 0.608772 0.067 Uiso 1 1 calc R U . . .
H01H H 0.309558 -0.113158 0.664709 0.067 Uiso 1 1 calc R U . . .
H01I H 0.413521 -0.172053 0.652167 0.067 Uiso 1 1 calc R U . . .
C01F C 0.4242(2) 0.17959(15) 0.56670(10) 0.0419(4) Uani 1 1 d . . . . .
C01G C 0.2209(2) 0.13671(18) 1.05135(10) 0.0465(5) Uani 1 1 d . . . . .
H01J H 0.215302 0.151676 1.096804 0.056 Uiso 1 1 calc R U . . .
C01H C 0.1684(2) 0.03349(18) 1.02325(11) 0.0483(5) Uani 1 1 d . . . . .
H01K H 0.125753 -0.022723 1.049101 0.058 Uiso 1 1 calc R U . . .
C01I C 0.9899(2) 0.04544(17) 0.73773(10) 0.0446(5) Uani 1 1 d . . . . .
C01J C 0.1479(2) 0.60271(18) 0.82260(10) 0.0491(5) Uani 1 1 d . . . . .
H01L H 0.064354 0.586661 0.799266 0.059 Uiso 1 1 calc R U . . .
C01K C 0.8563(2) 0.06874(17) 0.48265(9) 0.0453(5) Uani 1 1 d . . . . .
H01M H 0.949981 0.108148 0.473886 0.068 Uiso 1 1 calc R U . . .
H01N H 0.799278 0.058708 0.443032 0.068 Uiso 1 1 calc R U . . .
H01O H 0.847806 -0.000761 0.496274 0.068 Uiso 1 1 calc R U . . .
C01L C 0.4870(2) 0.57878(17) 0.74539(10) 0.0469(5) Uani 1 1 d . . . . .
H01P H 0.396102 0.535878 0.733339 0.056 Uiso 1 1 calc R U . . .
C01M C 0.3404(2) 0.72792(17) 0.88299(11) 0.0517(5) Uani 1 1 d . . . . .
H01Q H 0.389799 0.798582 0.901221 0.062 Uiso 1 1 calc R U . . .
C01N C 0.2201(2) 0.70518(18) 0.84806(11) 0.0525(6) Uani 1 1 d . . . . .
H01R H 0.187487 0.760336 0.841689 0.063 Uiso 1 1 calc R U . . .
C01O C -0.0449(2) 0.28622(19) 0.95756(12) 0.0531(6) Uani 1 1 d . . . . .
H01S H -0.129942 0.234126 0.943323 0.064 Uiso 1 1 calc R U . . .
C01P C 0.4377(3) 0.1681(2) 0.50034(11) 0.0561(6) Uani 1 1 d . . . . .
H01T H 0.500125 0.138309 0.484005 0.067 Uiso 1 1 calc R U . . .
C01Q C 0.7510(3) 0.70356(17) 0.77880(12) 0.0567(6) Uani 1 1 d . . . . .
H01U H 0.842163 0.746315 0.790155 0.068 Uiso 1 1 calc R U . . .
C01R C 0.9473(2) 0.0114(2) 0.80519(10) 0.0537(6) Uani 1 1 d . . . . .
H01V H 0.907783 0.059611 0.826688 0.081 Uiso 1 1 calc R U . . .
H01W H 1.025919 0.014046 0.831475 0.081 Uiso 1 1 calc R U . . .
H01X H 0.880920 -0.061321 0.800598 0.081 Uiso 1 1 calc R U . . .
C01S C 0.5519(3) 0.66676(19) 0.71219(12) 0.0575(6) Uani 1 1 d . . . . .
H01Y H 0.505234 0.684028 0.677979 0.069 Uiso 1 1 calc R U . . .
C01T C -0.0330(3) 0.3555(2) 1.01235(12) 0.0604(6) Uani 1 1 d . . . . .
H01Z H -0.109756 0.350945 1.036025 0.072 Uiso 1 1 calc R U . . .
C01U C 0.6834(3) 0.72850(17) 0.72894(12) 0.0606(7) Uani 1 1 d . . . . .
H01 H 0.728035 0.788426 0.706216 0.073 Uiso 1 1 calc R U . . .
C01V C 0.0898(3) 0.4311(2) 1.03272(11) 0.0564(6) Uani 1 1 d . . . . .
H1 H 0.097960 0.478113 1.070846 0.068 Uiso 1 1 calc R U . . .
C01W C 1.0935(2) 0.1599(2) 0.74665(11) 0.0574(6) Uani 1 1 d . . . . .
H2 H 1.125579 0.181998 0.704136 0.086 Uiso 1 1 calc R U . . .
H H 1.169363 0.162783 0.775128 0.086 Uiso 1 1 calc R U . . .
HA H 1.051538 0.207742 0.766359 0.086 Uiso 1 1 calc R U . . .
C01X C 0.8366(3) 0.5009(2) 0.40017(12) 0.0644(7) Uani 1 1 d . . . . .
H3 H 0.757257 0.504345 0.421637 0.097 Uiso 1 1 calc R U . . .
HB H 0.828769 0.510438 0.353936 0.097 Uiso 1 1 calc R U . . .
HC H 0.917169 0.557212 0.420737 0.097 Uiso 1 1 calc R U . . .
C01Y C 0.3330(3) 0.2237(2) 0.58945(13) 0.0614(6) Uani 1 1 d . . . . .
H4 H 0.322624 0.232355 0.634957 0.074 Uiso 1 1 calc R U . . .
C01Z C 1.0545(3) -0.0287(2) 0.70529(13) 0.0669(7) Uani 1 1 d . . . . .
H5 H 0.988031 -0.101265 0.698599 0.100 Uiso 1 1 calc R U . . .
HD H 1.130112 -0.027484 0.733351 0.100 Uiso 1 1 calc R U . . .
HE H 1.086849 -0.004793 0.663158 0.100 Uiso 1 1 calc R U . . .
C020 C 0.9003(3) 0.3525(2) 0.35324(11) 0.0649(7) Uani 1 1 d . . . . .
H02A H 0.987968 0.403520 0.343682 0.097 Uiso 1 1 calc R U . . .
H02B H 0.838899 0.335480 0.314534 0.097 Uiso 1 1 calc R U . . .
H02C H 0.910396 0.287434 0.365440 0.097 Uiso 1 1 calc R U . . .
C021 C 0.7088(4) 0.5155(2) 0.61097(13) 0.0742(9) Uani 1 1 d . . . . .
H02D H 0.614750 0.488643 0.594564 0.111 Uiso 1 1 calc R U . . .
H02E H 0.765435 0.557361 0.578892 0.111 Uiso 1 1 calc R U . . .
H02F H 0.718924 0.560504 0.652025 0.111 Uiso 1 1 calc R U . . .
C022 C 0.3615(3) 0.1993(2) 0.45722(14) 0.0733(8) Uani 1 1 d . . . . .
H022 H 0.371080 0.189971 0.411668 0.088 Uiso 1 1 calc R U . . .
C023 C 0.2571(3) 0.2553(2) 0.54671(17) 0.0810(9) Uani 1 1 d . . . . .
H023 H 0.194532 0.284977 0.562913 0.097 Uiso 1 1 calc R U . . .
C024 C 0.2722(4) 0.2438(2) 0.48027(16) 0.0812(9) Uani 1 1 d . . . . .
H024 H 0.221159 0.266533 0.450862 0.097 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C00E O001 C018 114.06(14) . . ?
C00L N002 C014 117.02(15) . . ?
C00L N002 C01E 114.76(15) . . ?
C014 N002 C01E 110.77(15) . . ?
C00O N003 C01K 119.26(16) . . ?
C00S N003 C00O 119.30(15) . . ?
C00S N003 C01K 121.15(15) . . ?
C01A N004 C00S 113.29(16) . . ?
C01C N005 C00S 114.01(16) . . ?
C010 N006 C021 118.91(17) . . ?
C01C N006 C010 121.76(16) . . ?
C01C N006 C021 119.24(17) . . ?
C01C N007 C01A 113.20(17) . . ?
C009 C008 C00J 118.29(15) . . ?
C009 C008 C00M 119.89(16) . . ?
C00M C008 C00J 121.81(15) . . ?
C008 C009 C00A 120.34(15) . . ?
C00C C009 C008 119.96(16) . . ?
C00C C009 C00A 119.70(15) . . ?
C00V C00A C009 121.42(16) . . ?
C00V C00A C00Y 117.93(17) . . ?
C00Y C00A C009 120.65(17) . . ?
C01A N00B C01X 120.01(19) . . ?
C01A N00B C020 121.5(2) . . ?
C020 N00B C01X 117.71(18) . . ?
C009 C00C C00D 120.32(16) . . ?
C009 C00C C00N 119.71(15) . . ?
C00D C00C C00N 119.94(16) . . ?
C00C C00D C00F 120.53(16) . . ?
C00C C00D C00I 119.77(16) . . ?
C00I C00D C00F 119.64(16) . . ?
O001 C00E C00L 122.27(17) . . ?
O001 C00E C00O 118.25(16) . . ?
C00O C00E C00L 119.46(17) . . ?
C013 C00F C00D 122.03(17) . . ?
C015 C00F C00D 119.69(17) . . ?
C015 C00F C013 118.19(18) . . ?
C00T C00G C00M 120.28(16) . . ?
C00U C00G C00M 121.17(16) . . ?
C00U C00G C00T 118.55(17) . . ?
C00J C00H H00H 119.5 . . ?
C00J C00H C00K 121.04(16) . . ?
C00K C00H H00H 119.5 . . ?
C00D C00I C00R 119.06(16) . . ?
C00M C00I C00D 120.19(16) . . ?
C00M C00I C00R 120.75(16) . . ?
C00H C00J C008 121.59(15) . . ?
C00H C00J C00W 119.09(16) . . ?
C00W C00J C008 119.14(16) . . ?
C00H C00K C014 121.18(16) . . ?
C00Q C00K C00H 118.75(17) . . ?
C00Q C00K C014 119.69(16) . . ?
C00E C00L N002 119.77(17) . . ?
C00Z C00L N002 122.23(16) . . ?
C00Z C00L C00E 118.00(17) . . ?
C008 C00M C00G 120.06(15) . . ?
C00I C00M C008 119.82(16) . . ?
C00I C00M C00G 120.12(15) . . ?
C012 C00N C00C 119.60(16) . . ?
C012 C00N C019 118.76(18) . . ?
C019 C00N C00C 121.61(17) . . ?
C00E C00O N003 120.36(17) . . ?
C017 C00O N003 118.93(17) . . ?
C017 C00O C00E 120.69(16) . . ?
C00Z C00P C01I 122.37(16) . . ?
C017 C00P C00Z 117.86(17) . . ?
C017 C00P C01I 119.74(17) . . ?
C00K C00Q H00Q 119.7 . . ?
C00X C00Q C00K 120.69(17) . . ?
C00X C00Q H00Q 119.7 . . ?
C01D C00R C00I 120.08(17) . . ?
C01D C00R C01L 118.70(18) . . ?
C01L C00R C00I 121.21(18) . . ?
N004 C00S N003 117.93(16) . . ?
N004 C00S N005 126.25(18) . . ?
N005 C00S N003 115.81(16) . . ?
C00G C00T H00T 119.2 . . ?
C010 C00T C00G 121.54(18) . . ?
C010 C00T H00T 119.2 . . ?
C00G C00U H00U 120.0 . . ?
C016 C00U C00G 119.90(17) . . ?
C016 C00U H00U 120.0 . . ?
C00A C00V H00V 119.5 . . ?
C01B C00V C00A 121.03(18) . . ?
C01B C00V H00V 119.5 . . ?
C00J C00W H00W 119.8 . . ?
C00X C00W C00J 120.37(17) . . ?
C00X C00W H00W 119.8 . . ?
C00Q C00X H00X 120.0 . . ?
C00W C00X C00Q 120.01(17) . . ?
C00W C00X H00X 120.0 . . ?
C00A C00Y H00Y 119.5 . . ?
C01G C00Y C00A 120.91(19) . . ?
C01G C00Y H00Y 119.5 . . ?
C00L C00Z H00Z 118.7 . . ?
C00P C00Z C00L 122.54(16) . . ?
C00P C00Z H00Z 118.7 . . ?
C00T C010 N006 119.40(18) . . ?
C011 C010 N006 121.56(18) . . ?
C011 C010 C00T 118.98(17) . . ?
C010 C011 H011 120.1 . . ?
C016 C011 C010 119.80(18) . . ?
C016 C011 H011 120.1 . . ?
C00N C012 H012 119.6 . . ?
C01O C012 C00N 120.9(2) . . ?
C01O C012 H012 119.6 . . ?
C00F C013 H013 119.7 . . ?
C01M C013 C00F 120.7(2) . . ?
C01M C013 H013 119.7 . . ?
N002 C014 C00K 115.44(15) . . ?
N002 C014 H01A 108.4 . . ?
N002 C014 H01B 108.4 . . ?
C00K C014 H01A 108.4 . . ?
C00K C014 H01B 108.4 . . ?
H01A C014 H01B 107.5 . . ?
C00F C015 H015 119.4 . . ?
C01J C015 C00F 121.1(2) . . ?
C01J C015 H015 119.4 . . ?
C00U C016 H016 119.4 . . ?
C011 C016 C00U 121.13(19) . . ?
C011 C016 H016 119.4 . . ?
C00O C017 C00P 120.97(18) . . ?
C00O C017 H017 119.5 . . ?
C00P C017 H017 119.5 . . ?
O001 C018 H01C 109.6 . . ?
O001 C018 H01D 109.6 . . ?
O001 C018 C01F 110.16(15) . . ?
H01C C018 H01D 108.1 . . ?
C01F C018 H01C 109.6 . . ?
C01F C018 H01D 109.6 . . ?
C00N C019 H019 119.9 . . ?
C01V C019 C00N 120.1(2) . . ?
C01V C019 H019 119.9 . . ?
N004 C01A N007 126.53(17) . . ?
N004 C01A N00B 117.68(18) . . ?
N007 C01A N00B 115.78(19) . . ?
C00V C01B H01E 120.0 . . ?
C01H C01B C00V 120.1(2) . . ?
C01H C01B H01E 120.0 . . ?
N005 C01C N006 116.82(16) . . ?
N005 C01C N007 126.52(18) . . ?
N007 C01C N006 116.66(18) . . ?
C00R C01D H01F 119.9 . . ?
C00R C01D C01Q 120.1(2) . . ?
C01Q C01D H01F 119.9 . . ?
N002 C01E H01G 109.5 . . ?
N002 C01E H01H 109.5 . . ?
N002 C01E H01I 109.5 . . ?
H01G C01E H01H 109.5 . . ?
H01G C01E H01I 109.5 . . ?
H01H C01E H01I 109.5 . . ?
C01P C01F C018 122.87(19) . . ?
C01P C01F C01Y 118.5(2) . . ?
C01Y C01F C018 118.55(19) . . ?
C00Y C01G H01J 119.8 . . ?
C01H C01G C00Y 120.34(19) . . ?
C01H C01G H01J 119.8 . . ?
C01B C01H H01K 120.1 . . ?
C01G C01H C01B 119.73(19) . . ?
C01G C01H H01K 120.1 . . ?
C00P C01I C01W 108.65(17) . . ?
C01R C01I C00P 111.37(17) . . ?
C01R C01I C01W 108.15(18) . . ?
C01Z C01I C00P 110.20(18) . . ?
C01Z C01I C01R 109.03(19) . . ?
C01Z C01I C01W 109.4(2) . . ?
C015 C01J H01L 120.0 . . ?
C01N C01J C015 120.0(2) . . ?
C01N C01J H01L 120.0 . . ?
N003 C01K H01M 109.5 . . ?
N003 C01K H01N 109.5 . . ?
N003 C01K H01O 109.5 . . ?
H01M C01K H01N 109.5 . . ?
H01M C01K H01O 109.5 . . ?
H01N C01K H01O 109.5 . . ?
C00R C01L H01P 119.6 . . ?
C00R C01L C01S 120.8(2) . . ?
C01S C01L H01P 119.6 . . ?
C013 C01M H01Q 119.9 . . ?
C013 C01M C01N 120.1(2) . . ?
C01N C01M H01Q 119.9 . . ?
C01J C01N C01M 119.9(2) . . ?
C01J C01N H01R 120.1 . . ?
C01M C01N H01R 120.1 . . ?
C012 C01O H01S 120.1 . . ?
C01T C01O C012 119.9(2) . . ?
C01T C01O H01S 120.1 . . ?
C01F C01P H01T 119.5 . . ?
C01F C01P C022 120.9(2) . . ?
C022 C01P H01T 119.5 . . ?
C01D C01Q H01U 119.8 . . ?
C01U C01Q C01D 120.5(2) . . ?
C01U C01Q H01U 119.8 . . ?
C01I C01R H01V 109.5 . . ?
C01I C01R H01W 109.5 . . ?
C01I C01R H01X 109.5 . . ?
H01V C01R H01W 109.5 . . ?
H01V C01R H01X 109.5 . . ?
H01W C01R H01X 109.5 . . ?
C01L C01S H01Y 120.0 . . ?
C01U C01S C01L 119.9(2) . . ?
C01U C01S H01Y 120.0 . . ?
C01O C01T H01Z 120.0 . . ?
C01V C01T C01O 120.0(2) . . ?
C01V C01T H01Z 120.0 . . ?
C01Q C01U H01 120.0 . . ?
C01S C01U C01Q 120.0(2) . . ?
C01S C01U H01 120.0 . . ?
C019 C01V H1 119.8 . . ?
C01T C01V C019 120.3(2) . . ?
C01T C01V H1 119.8 . . ?
C01I C01W H2 109.5 . . ?
C01I C01W H 109.5 . . ?
C01I C01W HA 109.5 . . ?
H2 C01W H 109.5 . . ?
H2 C01W HA 109.5 . . ?
H C01W HA 109.5 . . ?
N00B C01X H3 109.5 . . ?
N00B C01X HB 109.5 . . ?
N00B C01X HC 109.5 . . ?
H3 C01X HB 109.5 . . ?
H3 C01X HC 109.5 . . ?
HB C01X HC 109.5 . . ?
C01F C01Y H4 119.6 . . ?
C023 C01Y C01F 120.8(2) . . ?
C023 C01Y H4 119.6 . . ?
C01I C01Z H5 109.5 . . ?
C01I C01Z HD 109.5 . . ?
C01I C01Z HE 109.5 . . ?
H5 C01Z HD 109.5 . . ?
H5 C01Z HE 109.5 . . ?
HD C01Z HE 109.5 . . ?
N00B C020 H02A 109.5 . . ?
N00B C020 H02B 109.5 . . ?
N00B C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
N006 C021 H02D 109.5 . . ?
N006 C021 H02E 109.5 . . ?
N006 C021 H02F 109.5 . . ?
H02D C021 H02E 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
C01P C022 H022 119.9 . . ?
C024 C022 C01P 120.1(3) . . ?
C024 C022 H022 119.9 . . ?
C01Y C023 H023 120.0 . . ?
C01Y C023 C024 120.1(3) . . ?
C024 C023 H023 120.0 . . ?
C022 C024 C023 119.5(2) . . ?
C022 C024 H024 120.2 . . ?
C023 C024 H024 120.2 . . ?
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 C00E 1.379(2) . ?
O001 C018 1.437(2) . ?
N002 C00L 1.424(2) . ?
N002 C014 1.460(2) . ?
N002 C01E 1.467(2) . ?
N003 C00O 1.433(2) . ?
N003 C00S 1.353(3) . ?
N003 C01K 1.454(2) . ?
N004 C00S 1.341(2) . ?
N004 C01A 1.337(3) . ?
N005 C00S 1.341(2) . ?
N005 C01C 1.327(3) . ?
N006 C010 1.429(2) . ?
N006 C01C 1.374(3) . ?
N006 C021 1.452(3) . ?
N007 C01A 1.350(3) . ?
N007 C01C 1.341(2) . ?
C008 C009 1.411(2) . ?
C008 C00J 1.499(2) . ?
C008 C00M 1.412(2) . ?
C009 C00A 1.503(2) . ?
C009 C00C 1.402(3) . ?
C00A C00V 1.390(3) . ?
C00A C00Y 1.394(3) . ?
N00B C01A 1.361(2) . ?
N00B C01X 1.448(3) . ?
N00B C020 1.444(3) . ?
C00C C00D 1.405(2) . ?
C00C C00N 1.496(2) . ?
C00D C00F 1.500(3) . ?
C00D C00I 1.411(3) . ?
C00E C00L 1.408(2) . ?
C00E C00O 1.394(3) . ?
C00F C013 1.391(3) . ?
C00F C015 1.388(3) . ?
C00G C00M 1.500(2) . ?
C00G C00T 1.397(2) . ?
C00G C00U 1.389(3) . ?
C00H H00H 0.9500 . ?
C00H C00J 1.391(3) . ?
C00H C00K 1.393(3) . ?
C00I C00M 1.403(3) . ?
C00I C00R 1.499(2) . ?
C00J C00W 1.395(2) . ?
C00K C00Q 1.391(3) . ?
C00K C014 1.513(3) . ?
C00L C00Z 1.396(3) . ?
C00N C012 1.384(3) . ?
C00N C019 1.393(3) . ?
C00O C017 1.381(3) . ?
C00P C00Z 1.392(3) . ?
C00P C017 1.391(3) . ?
C00P C01I 1.532(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C00X 1.387(3) . ?
C00R C01D 1.388(3) . ?
C00R C01L 1.391(3) . ?
C00T H00T 0.9500 . ?
C00T C010 1.391(3) . ?
C00U H00U 0.9500 . ?
C00U C016 1.387(3) . ?
C00V H00V 0.9500 . ?
C00V C01B 1.388(3) . ?
C00W H00W 0.9500 . ?
C00W C00X 1.380(3) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Y C01G 1.386(3) . ?
C00Z H00Z 0.9500 . ?
C010 C011 1.388(3) . ?
C011 H011 0.9500 . ?
C011 C016 1.382(3) . ?
C012 H012 0.9500 . ?
C012 C01O 1.383(3) . ?
C013 H013 0.9500 . ?
C013 C01M 1.383(3) . ?
C014 H01A 0.9900 . ?
C014 H01B 0.9900 . ?
C015 H015 0.9500 . ?
C015 C01J 1.383(3) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C018 H01C 0.9900 . ?
C018 H01D 0.9900 . ?
C018 C01F 1.496(3) . ?
C019 H019 0.9500 . ?
C019 C01V 1.388(3) . ?
C01B H01E 0.9500 . ?
C01B C01H 1.380(3) . ?
C01D H01F 0.9500 . ?
C01D C01Q 1.392(3) . ?
C01E H01G 0.9800 . ?
C01E H01H 0.9800 . ?
C01E H01I 0.9800 . ?
C01F C01P 1.381(3) . ?
C01F C01Y 1.386(3) . ?
C01G H01J 0.9500 . ?
C01G C01H 1.374(3) . ?
C01H H01K 0.9500 . ?
C01I C01R 1.531(3) . ?
C01I C01W 1.540(3) . ?
C01I C01Z 1.530(3) . ?
C01J H01L 0.9500 . ?
C01J C01N 1.373(3) . ?
C01K H01M 0.9800 . ?
C01K H01N 0.9800 . ?
C01K H01O 0.9800 . ?
C01L H01P 0.9500 . ?
C01L C01S 1.392(3) . ?
C01M H01Q 0.9500 . ?
C01M C01N 1.383(3) . ?
C01N H01R 0.9500 . ?
C01O H01S 0.9500 . ?
C01O C01T 1.379(4) . ?
C01P H01T 0.9500 . ?
C01P C022 1.387(3) . ?
C01Q H01U 0.9500 . ?
C01Q C01U 1.379(4) . ?
C01R H01V 0.9800 . ?
C01R H01W 0.9800 . ?
C01R H01X 0.9800 . ?
C01S H01Y 0.9500 . ?
C01S C01U 1.372(4) . ?
C01T H01Z 0.9500 . ?
C01T C01V 1.373(4) . ?
C01U H01 0.9500 . ?
C01V H1 0.9500 . ?
C01W H2 0.9800 . ?
C01W H 0.9800 . ?
C01W HA 0.9800 . ?
C01X H3 0.9800 . ?
C01X HB 0.9800 . ?
C01X HC 0.9800 . ?
C01Y H4 0.9500 . ?
C01Y C023 1.382(4) . ?
C01Z H5 0.9800 . ?
C01Z HD 0.9800 . ?
C01Z HE 0.9800 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H02D 0.9800 . ?
C021 H02E 0.9800 . ?
C021 H02F 0.9800 . ?
C022 H022 0.9500 . ?
C022 C024 1.375(4) . ?
C023 H023 0.9500 . ?
C023 C024 1.386(4) . ?
C024 H024 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
O001 C00E C00L N002 5.3(3) . . . . ?
O001 C00E C00L C00Z -173.82(16) . . . . ?
O001 C00E C00O N003 -1.9(3) . . . . ?
O001 C00E C00O C017 176.64(16) . . . . ?
O001 C018 C01F C01P -12.8(3) . . . . ?
O001 C018 C01F C01Y 164.85(19) . . . . ?
N002 C00L C00Z C00P 176.28(17) . . . . ?
N003 C00O C017 C00P 177.00(17) . . . . ?
N006 C010 C011 C016 175.35(18) . . . . ?
C008 C009 C00A C00V -55.7(2) . . . . ?
C008 C009 C00A C00Y 124.53(19) . . . . ?
C008 C009 C00C C00D -1.4(3) . . . . ?
C008 C009 C00C C00N 176.49(16) . . . . ?
C008 C00J C00W C00X 175.18(16) . . . . ?
C009 C008 C00J C00H 109.69(19) . . . . ?
C009 C008 C00J C00W -65.4(2) . . . . ?
C009 C008 C00M C00G -179.10(16) . . . . ?
C009 C008 C00M C00I 0.7(3) . . . . ?
C009 C00A C00V C01B -179.22(17) . . . . ?
C009 C00A C00Y C01G 179.85(17) . . . . ?
C009 C00C C00D C00F 176.69(16) . . . . ?
C009 C00C C00D C00I -0.4(3) . . . . ?
C009 C00C C00N C012 -66.7(2) . . . . ?
C009 C00C C00N C019 111.3(2) . . . . ?
C00A C009 C00C C00D 179.20(16) . . . . ?
C00A C009 C00C C00N -2.9(2) . . . . ?
C00A C00V C01B C01H -0.6(3) . . . . ?
C00A C00Y C01G C01H -0.7(3) . . . . ?
C00C C009 C00A C00V 123.67(19) . . . . ?
C00C C009 C00A C00Y -56.1(2) . . . . ?
C00C C00D C00F C013 113.5(2) . . . . ?
C00C C00D C00F C015 -70.0(2) . . . . ?
C00C C00D C00I C00M 2.3(3) . . . . ?
C00C C00D C00I C00R -176.73(16) . . . . ?
C00C C00N C012 C01O 178.52(18) . . . . ?
C00C C00N C019 C01V -177.27(18) . . . . ?
C00D C00C C00N C012 111.2(2) . . . . ?
C00D C00C C00N C019 -70.8(2) . . . . ?
C00D C00F C013 C01M 175.22(18) . . . . ?
C00D C00F C015 C01J -175.45(18) . . . . ?
C00D C00I C00M C008 -2.5(3) . . . . ?
C00D C00I C00M C00G 177.32(16) . . . . ?
C00D C00I C00R C01D 116.5(2) . . . . ?
C00D C00I C00R C01L -63.4(2) . . . . ?
C00E O001 C018 C01F 164.59(16) . . . . ?
C00E C00L C00Z C00P -4.6(3) . . . . ?
C00E C00O C017 C00P -1.5(3) . . . . ?
C00F C00D C00I C00M -174.77(16) . . . . ?
C00F C00D C00I C00R 6.2(3) . . . . ?
C00F C013 C01M C01N 0.3(3) . . . . ?
C00F C015 C01J C01N 0.0(3) . . . . ?
C00G C00T C010 N006 -173.72(17) . . . . ?
C00G C00T C010 C011 3.5(3) . . . . ?
C00G C00U C016 C011 2.5(3) . . . . ?
C00H C00J C00W C00X 0.0(3) . . . . ?
C00H C00K C00Q C00X 1.6(3) . . . . ?
C00H C00K C014 N002 42.8(2) . . . . ?
C00I C00D C00F C013 -69.5(2) . . . . ?
C00I C00D C00F C015 107.1(2) . . . . ?
C00I C00R C01D C01Q 179.94(18) . . . . ?
C00I C00R C01L C01S 179.55(18) . . . . ?
C00J C008 C009 C00A 0.6(2) . . . . ?
C00J C008 C009 C00C -178.82(16) . . . . ?
C00J C008 C00M C00G 1.0(3) . . . . ?
C00J C008 C00M C00I -179.24(16) . . . . ?
C00J C00H C00K C00Q -2.6(3) . . . . ?
C00J C00H C00K C014 170.24(16) . . . . ?
C00J C00W C00X C00Q -1.0(3) . . . . ?
C00K C00H C00J C008 -173.22(16) . . . . ?
C00K C00H C00J C00W 1.8(3) . . . . ?
C00K C00Q C00X C00W 0.2(3) . . . . ?
C00L N002 C014 C00K 73.6(2) . . . . ?
C00L C00E C00O N003 176.75(16) . . . . ?
C00L C00E C00O C017 -4.8(3) . . . . ?
C00M C008 C009 C00A -179.37(16) . . . . ?
C00M C008 C009 C00C 1.2(3) . . . . ?
C00M C008 C00J C00H -70.4(2) . . . . ?
C00M C008 C00J C00W 114.56(19) . . . . ?
C00M C00G C00T C010 177.81(17) . . . . ?
C00M C00G C00U C016 179.20(17) . . . . ?
C00M C00I C00R C01D -62.5(2) . . . . ?
C00M C00I C00R C01L 117.5(2) . . . . ?
C00N C00C C00D C00F -1.2(3) . . . . ?
C00N C00C C00D C00I -178.25(16) . . . . ?
C00N C012 C01O C01T -1.0(3) . . . . ?
C00N C019 C01V C01T -1.4(3) . . . . ?
C00O N003 C00S N004 -178.49(18) . . . . ?
C00O N003 C00S N005 1.9(3) . . . . ?
C00O C00E C00L N002 -173.21(16) . . . . ?
C00O C00E C00L C00Z 7.6(3) . . . . ?
C00Q C00K C014 N002 -144.43(17) . . . . ?
C00R C00I C00M C008 176.55(17) . . . . ?
C00R C00I C00M C00G -3.7(3) . . . . ?
C00R C01D C01Q C01U 0.4(3) . . . . ?
C00R C01L C01S C01U 0.6(3) . . . . ?
C00S N003 C00O C00E 69.2(2) . . . . ?
C00S N003 C00O C017 -109.3(2) . . . . ?
C00S N004 C01A N007 -0.8(3) . . . . ?
C00S N004 C01A N00B -179.5(2) . . . . ?
C00S N005 C01C N006 177.11(19) . . . . ?
C00S N005 C01C N007 -2.0(3) . . . . ?
C00T C00G C00M C008 130.29(18) . . . . ?
C00T C00G C00M C00I -49.5(2) . . . . ?
C00T C00G C00U C016 -0.8(3) . . . . ?
C00T C010 C011 C016 -1.8(3) . . . . ?
C00U C00G C00M C008 -49.7(2) . . . . ?
C00U C00G C00M C00I 130.48(19) . . . . ?
C00U C00G C00T C010 -2.2(3) . . . . ?
C00V C00A C00Y C01G 0.1(3) . . . . ?
C00V C01B C01H C01G -0.1(3) . . . . ?
C00Y C00A C00V C01B 0.5(3) . . . . ?
C00Y C01G C01H C01B 0.7(3) . . . . ?
C00Z C00P C017 C00O 4.6(3) . . . . ?
C00Z C00P C01I C01R -1.8(3) . . . . ?
C00Z C00P C01I C01W -120.8(2) . . . . ?
C00Z C00P C01I C01Z 119.3(2) . . . . ?
C010 N006 C01C N005 9.4(3) . . . . ?
C010 N006 C01C N007 -171.4(2) . . . . ?
C010 C011 C016 C00U -1.2(3) . . . . ?
C012 C00N C019 C01V 0.8(3) . . . . ?
C012 C01O C01T C01V 0.3(3) . . . . ?
C013 C00F C015 C01J 1.2(3) . . . . ?
C013 C01M C01N C01J 1.0(3) . . . . ?
C014 N002 C00L C00E -172.32(16) . . . . ?
C014 N002 C00L C00Z 6.8(2) . . . . ?
C014 C00K C00Q C00X -171.36(17) . . . . ?
C015 C00F C013 C01M -1.3(3) . . . . ?
C015 C01J C01N C01M -1.2(3) . . . . ?
C017 C00P C00Z C00L -1.5(3) . . . . ?
C017 C00P C01I C01R 176.08(18) . . . . ?
C017 C00P C01I C01W 57.1(2) . . . . ?
C017 C00P C01I C01Z -62.8(3) . . . . ?
C018 O001 C00E C00L 58.9(2) . . . . ?
C018 O001 C00E C00O -122.55(18) . . . . ?
C018 C01F C01P C022 177.3(2) . . . . ?
C018 C01F C01Y C023 -177.6(2) . . . . ?
C019 C00N C012 C01O 0.5(3) . . . . ?
C01A N004 C00S N003 176.69(18) . . . . ?
C01A N004 C00S N005 -3.7(3) . . . . ?
C01A N007 C01C N005 -1.8(3) . . . . ?
C01A N007 C01C N006 179.1(2) . . . . ?
C01C N005 C00S N003 -175.38(18) . . . . ?
C01C N005 C00S N004 5.0(3) . . . . ?
C01C N006 C010 C00T -134.2(2) . . . . ?
C01C N006 C010 C011 48.7(3) . . . . ?
C01C N007 C01A N004 3.3(3) . . . . ?
C01C N007 C01A N00B -178.0(2) . . . . ?
C01D C00R C01L C01S -0.4(3) . . . . ?
C01D C01Q C01U C01S -0.3(3) . . . . ?
C01E N002 C00L C00E 55.3(2) . . . . ?
C01E N002 C00L C00Z -125.55(19) . . . . ?
C01E N002 C014 C00K -152.25(17) . . . . ?
C01F C01P C022 C024 0.9(4) . . . . ?
C01F C01Y C023 C024 -0.5(5) . . . . ?
C01I C00P C00Z C00L 176.46(18) . . . . ?
C01I C00P C017 C00O -173.40(18) . . . . ?
C01K N003 C00O C00E -117.0(2) . . . . ?
C01K N003 C00O C017 64.5(2) . . . . ?
C01K N003 C00S N004 7.8(3) . . . . ?
C01K N003 C00S N005 -171.84(19) . . . . ?
C01L C00R C01D C01Q -0.1(3) . . . . ?
C01L C01S C01U C01Q -0.2(3) . . . . ?
C01O C01T C01V C019 0.9(3) . . . . ?
C01P C01F C01Y C023 0.1(4) . . . . ?
C01P C022 C024 C023 -1.2(5) . . . . ?
C01X N00B C01A N004 -180.0(2) . . . . ?
C01X N00B C01A N007 1.2(3) . . . . ?
C01Y C01F C01P C022 -0.3(4) . . . . ?
C01Y C023 C024 C022 1.0(5) . . . . ?
C020 N00B C01A N004 -10.6(3) . . . . ?
C020 N00B C01A N007 170.5(2) . . . . ?
C021 N006 C010 C00T 42.2(3) . . . . ?
C021 N006 C010 C011 -134.9(2) . . . . ?
C021 N006 C01C N005 -167.0(2) . . . . ?
C021 N006 C01C N007 12.2(3) . . . . ?
