# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_huang0520
_database_code_depnum_ccdc_archive 'CCDC 2215352'
loop_
_audit_author_name
_audit_author_address
HUANG
;jiujiang university
China
;
_audit_update_record             
;
2022-10-26 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;
_audit_creation_date             2021-05-20
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H15 B N2'
_chemical_formula_sum            'C22 H15 B N2'
_chemical_formula_weight         318.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.5564(11)
_cell_length_b                   11.0122(7)
_cell_length_c                   12.4231(12)
_cell_angle_alpha                90
_cell_angle_beta                 117.687(11)
_cell_angle_gamma                90
_cell_volume                     1521.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2262
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      29.0030
_cell_measurement_theta_min      2.6050
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6200
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.603
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     47.00  97.00   1.00    5.00    --   11.90-178.00  30.00   50
  2  ω     23.00  53.00   1.00    5.00    --   11.90 -99.00-120.00   30
  3  ω    -21.00  83.00   1.00    5.00    --   11.90  77.00  90.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0107251000
_diffrn_orient_matrix_UB_12      -0.0445420000
_diffrn_orient_matrix_UB_13      0.0451685000
_diffrn_orient_matrix_UB_21      0.0611411000
_diffrn_orient_matrix_UB_22      0.0182409000
_diffrn_orient_matrix_UB_23      0.0314837000
_diffrn_orient_matrix_UB_31      -0.0147747000
_diffrn_orient_matrix_UB_32      0.0428214000
_diffrn_orient_matrix_UB_33      0.0335433000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2153
_reflns_number_total             2677
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2677
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0462P)²+0.2932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1081
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C19(H19), C20(H20), C21(H21), C22(H22)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
N1 N 0.72938(11) 0.31259(11) 0.34974(12) 0.0199(3) Uani 1 1 d . . . . .
N2 N 0.73217(12) 0.47546(12) 0.48324(13) 0.0229(3) Uani 1 1 d . . . . .
H2 H 0.7098(15) 0.5075(15) 0.5361(17) 0.027(5) Uiso 1 1 d . . . . .
C1 C 0.71524(14) 0.18523(14) 0.32411(14) 0.0212(4) Uani 1 1 d . . . . .
C2 C 0.79723(14) 0.12083(15) 0.29991(15) 0.0246(4) Uani 1 1 d . . . . .
H2A H 0.860413 0.162226 0.297017 0.030 Uiso 1 1 calc R U . . .
C3 C 0.78696(16) -0.00278(15) 0.28014(16) 0.0281(4) Uani 1 1 d . . . . .
H3 H 0.844082 -0.044093 0.266359 0.034 Uiso 1 1 calc R U . . .
C4 C 0.69150(16) -0.06559(15) 0.28078(16) 0.0295(4) Uani 1 1 d . . . . .
H4 H 0.681164 -0.148046 0.262632 0.035 Uiso 1 1 calc R U . . .
C5 C 0.61247(15) -0.00373(15) 0.30873(15) 0.0254(4) Uani 1 1 d . . . . .
H5 H 0.549330 -0.046339 0.310437 0.030 Uiso 1 1 calc R U . . .
C6 C 0.62305(14) 0.12089(14) 0.33476(14) 0.0216(4) Uani 1 1 d . . . . .
C7 C 0.55026(14) 0.17869(15) 0.38537(15) 0.0221(4) Uani 1 1 d . . . . .
C8 C 0.58939(13) 0.29038(14) 0.44653(14) 0.0201(4) Uani 1 1 d . . . . .
C9 C 0.53409(14) 0.33521(15) 0.51394(15) 0.0236(4) Uani 1 1 d . . . . .
H9 H 0.560867 0.407839 0.556263 0.028 Uiso 1 1 calc R U . . .
C10 C 0.44084(14) 0.27358(15) 0.51859(16) 0.0274(4) Uani 1 1 d . . . . .
H10 H 0.407558 0.302255 0.566765 0.033 Uiso 1 1 calc R U . . .
C11 C 0.39702(15) 0.16834(16) 0.45074(17) 0.0296(4) Uani 1 1 d . . . . .
H11 H 0.330704 0.129380 0.449405 0.036 Uiso 1 1 calc R U . . .
C12 C 0.45072(14) 0.12110(15) 0.38543(16) 0.0269(4) Uani 1 1 d . . . . .
H12 H 0.420671 0.050186 0.340836 0.032 Uiso 1 1 calc R U . . .
C13 C 0.78950(13) 0.38980(14) 0.30313(15) 0.0200(4) Uani 1 1 d . . . . .
C14 C 0.79850(14) 0.36416(15) 0.19939(15) 0.0238(4) Uani 1 1 d . . . . .
H14 H 0.762540 0.294296 0.155421 0.029 Uiso 1 1 calc R U . . .
C15 C 0.86096(14) 0.44155(15) 0.15878(16) 0.0260(4) Uani 1 1 d . . . . .
H15 H 0.865723 0.422573 0.088198 0.031 Uiso 1 1 calc R U . . .
C16 C 0.90192(13) 0.57936(14) 0.32420(16) 0.0223(4) Uani 1 1 d . . . . .
C17 C 0.83515(13) 0.50317(14) 0.36351(14) 0.0194(4) Uani 1 1 d . . . . .
C18 C 0.81027(13) 0.54528(14) 0.45756(15) 0.0207(4) Uani 1 1 d . . . . .
C19 C 0.85575(14) 0.65501(14) 0.51396(16) 0.0248(4) Uani 1 1 d . . . . .
H19 H 0.840425 0.681277 0.576569 0.030 Uiso 1 1 calc R U . . .
C20 C 0.92480(15) 0.72667(15) 0.47712(16) 0.0278(4) Uani 1 1 d . . . . .
H20 H 0.955835 0.800028 0.516274 0.033 Uiso 1 1 calc R U . . .
C21 C 0.94740(14) 0.69064(15) 0.38450(16) 0.0272(4) Uani 1 1 d . . . . .
H21 H 0.993148 0.739855 0.360984 0.033 Uiso 1 1 calc R U . . .
C22 C 0.91481(14) 0.54433(15) 0.22162(16) 0.0257(4) Uani 1 1 d . . . . .
H22 H 0.960506 0.591850 0.196639 0.031 Uiso 1 1 calc R U . . .
B1 B 0.68684(16) 0.36157(17) 0.43002(17) 0.0208(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
N1 C1 1.431(2) . ?
N1 C13 1.426(2) . ?
N1 B1 1.437(2) . ?
N2 H2 0.898(19) . ?
N2 C18 1.395(2) . ?
N2 B1 1.409(2) . ?
C1 C2 1.393(2) . ?
C1 C6 1.415(2) . ?
C2 H2A 0.9300 . ?
C2 C3 1.379(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.402(2) . ?
C6 C7 1.473(2) . ?
C7 C8 1.409(2) . ?
C7 C12 1.402(2) . ?
C8 C9 1.403(2) . ?
C8 B1 1.545(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.388(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.374(2) . ?
C13 C17 1.432(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.401(2) . ?
C15 H15 0.9300 . ?
C15 C22 1.363(2) . ?
C16 C17 1.423(2) . ?
C16 C21 1.411(2) . ?
C16 C22 1.411(2) . ?
C17 C18 1.420(2) . ?
C18 C19 1.380(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.397(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.366(2) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?

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
C1 N1 B1 118.33(14) . . ?
C13 N1 C1 121.90(13) . . ?
C13 N1 B1 119.69(13) . . ?
C18 N2 H2 116.3(11) . . ?
C18 N2 B1 123.86(15) . . ?
B1 N2 H2 119.9(11) . . ?
C2 C1 N1 121.28(14) . . ?
C2 C1 C6 118.95(15) . . ?
C6 C1 N1 119.50(14) . . ?
C1 C2 H2A 119.2 . . ?
C3 C2 C1 121.58(16) . . ?
C3 C2 H2A 119.2 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.07(16) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.78(15) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 118.6 . . ?
C4 C5 C6 122.77(15) . . ?
C6 C5 H5 118.6 . . ?
C1 C6 C7 121.36(14) . . ?
C5 C6 C1 117.55(15) . . ?
C5 C6 C7 120.69(15) . . ?
C8 C7 C6 118.51(14) . . ?
C12 C7 C6 122.34(15) . . ?
C12 C7 C8 118.84(15) . . ?
C7 C8 B1 118.08(15) . . ?
C9 C8 C7 118.94(15) . . ?
C9 C8 B1 122.89(14) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.19(15) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.40(17) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.63(16) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.71(16) . . ?
C11 C12 H12 119.6 . . ?
N1 C13 C17 117.75(14) . . ?
C14 C13 N1 123.22(14) . . ?
C14 C13 C17 118.89(15) . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.08(15) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.6 . . ?
C22 C15 C14 120.70(17) . . ?
C22 C15 H15 119.6 . . ?
C21 C16 C17 119.16(16) . . ?
C22 C16 C17 118.80(15) . . ?
C22 C16 C21 121.94(16) . . ?
C16 C17 C13 119.37(15) . . ?
C18 C17 C13 121.88(14) . . ?
C18 C17 C16 118.66(14) . . ?
N2 C18 C17 117.06(14) . . ?
C19 C18 N2 122.38(16) . . ?
C19 C18 C17 120.41(15) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.10(17) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.02(15) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.55(16) . . ?
C20 C21 H21 119.7 . . ?
C15 C22 C16 120.66(16) . . ?
C15 C22 H22 119.7 . . ?
C16 C22 H22 119.7 . . ?
N1 B1 C8 118.31(14) . . ?
N2 B1 N1 117.41(15) . . ?
N2 B1 C8 124.17(16) . . ?

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
N1 C1 C2 C3 177.26(16) . . . . ?
N1 C1 C6 C5 179.98(14) . . . . ?
N1 C1 C6 C7 -7.3(2) . . . . ?
N1 C13 C14 C15 -178.50(14) . . . . ?
N1 C13 C17 C16 176.26(13) . . . . ?
N1 C13 C17 C18 -7.2(2) . . . . ?
N2 C18 C19 C20 -174.16(14) . . . . ?
C1 N1 C13 C14 25.0(2) . . . . ?
C1 N1 C13 C17 -159.39(13) . . . . ?
C1 N1 B1 N2 161.25(14) . . . . ?
C1 N1 B1 C8 -22.3(2) . . . . ?
C1 C2 C3 C4 1.8(3) . . . . ?
C1 C6 C7 C8 -13.1(2) . . . . ?
C1 C6 C7 C12 173.34(15) . . . . ?
C2 C1 C6 C5 -6.0(2) . . . . ?
C2 C1 C6 C7 166.80(15) . . . . ?
C2 C3 C4 C5 -3.9(3) . . . . ?
C3 C4 C5 C6 1.1(3) . . . . ?
C4 C5 C6 C1 3.9(2) . . . . ?
C4 C5 C6 C7 -168.92(15) . . . . ?
C5 C6 C7 C8 159.40(15) . . . . ?
C5 C6 C7 C12 -14.1(2) . . . . ?
C6 C1 C2 C3 3.3(2) . . . . ?
C6 C7 C8 C9 -168.43(14) . . . . ?
C6 C7 C8 B1 15.0(2) . . . . ?
C6 C7 C12 C11 169.17(15) . . . . ?
C7 C8 C9 C10 -1.7(2) . . . . ?
C7 C8 B1 N1 2.3(2) . . . . ?
C7 C8 B1 N2 178.43(15) . . . . ?
C8 C7 C12 C11 -4.3(2) . . . . ?
C8 C9 C10 C11 -3.1(2) . . . . ?
C9 C8 B1 N1 -174.16(15) . . . . ?
C9 C8 B1 N2 2.0(3) . . . . ?
C9 C10 C11 C12 4.2(3) . . . . ?
C10 C11 C12 C7 -0.4(3) . . . . ?
C12 C7 C8 C9 5.3(2) . . . . ?
C12 C7 C8 B1 -171.24(14) . . . . ?
C13 N1 C1 C2 27.8(2) . . . . ?
C13 N1 C1 C6 -158.32(14) . . . . ?
C13 N1 B1 N2 -15.5(2) . . . . ?
C13 N1 B1 C8 160.90(13) . . . . ?
C13 C14 C15 C22 0.2(2) . . . . ?
C13 C17 C18 N2 -4.4(2) . . . . ?
C13 C17 C18 C19 179.96(14) . . . . ?
C14 C13 C17 C16 -7.9(2) . . . . ?
C14 C13 C17 C18 168.58(15) . . . . ?
C14 C15 C22 C16 -4.4(2) . . . . ?
C16 C17 C18 N2 172.15(13) . . . . ?
C16 C17 C18 C19 -3.5(2) . . . . ?
C17 C13 C14 C15 5.9(2) . . . . ?
C17 C16 C21 C20 -1.9(2) . . . . ?
C17 C16 C22 C15 2.2(2) . . . . ?
C17 C18 C19 C20 1.3(2) . . . . ?
C18 N2 B1 N1 3.5(2) . . . . ?
C18 N2 B1 C8 -172.72(14) . . . . ?
C18 C19 C20 C21 0.7(2) . . . . ?
C19 C20 C21 C16 -0.4(2) . . . . ?
C21 C16 C17 C13 -179.58(14) . . . . ?
C21 C16 C17 C18 3.8(2) . . . . ?
C21 C16 C22 C15 -174.19(15) . . . . ?
C22 C16 C17 C13 3.9(2) . . . . ?
C22 C16 C17 C18 -172.69(14) . . . . ?
C22 C16 C21 C20 174.47(16) . . . . ?
B1 N1 C1 C2 -148.96(15) . . . . ?
B1 N1 C1 C6 25.0(2) . . . . ?
B1 N1 C13 C14 -158.33(15) . . . . ?
B1 N1 C13 C17 17.3(2) . . . . ?
B1 N2 C18 C17 6.3(2) . . . . ?
B1 N2 C18 C19 -178.10(15) . . . . ?
B1 C8 C9 C10 174.74(15) . . . . ?

_olex2_date_sample_data_collection 2021-05-20
_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 1.286
_oxdiff_exptl_absorpt_empirical_full_min 0.789
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_yang01
_database_code_depnum_ccdc_archive 'CCDC 2247939'
loop_
_audit_author_name
_audit_author_address
a
;Jiujiang University
China
;
_audit_update_record             
;
2023-03-11 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;
_audit_creation_date             2022-12-11
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H17 B N2'
_chemical_formula_sum            'C28 H17 B N2'
_chemical_formula_weight         392.25
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
B B 0.0090 0.0039 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   32.664(3)
_cell_length_b                   7.5997(4)
_cell_length_c                   23.6427(19)
_cell_angle_alpha                90
_cell_angle_beta                 108.644(9)
_cell_angle_gamma                90
_cell_volume                     5561.0(8)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    2047
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      72.2490
_cell_measurement_theta_min      2.8310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1599
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11539
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         2.855
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -96.00 -54.00   1.00    2.00    --  -41.11 125.00-120.00   42
  2  ω   -107.00 -20.00   1.00    2.00    --  -41.11 -38.00-120.00   87
  3  ω   -105.00 -20.00   1.00    2.00    --  -41.11 -38.00 -30.00   85
  4  ω     38.00 114.00   1.00    5.00    --  107.58-120.00  87.00   76
  5  ω     31.00  80.00   1.00    5.00    --  107.58 -30.00 -90.00   49
  6  ω     49.00 140.00   1.00    5.00    --  107.58 -77.00 -90.00   91
  7  ω     94.00 173.00   1.00    5.00    --  107.58  30.00  30.00   79
  8  ω     99.00 162.00   1.00    5.00    --  107.58  45.00 -90.00   63
  9  ω     25.00  91.00   1.00    5.00    --  107.58 -94.00 -90.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0314415000
_diffrn_orient_matrix_UB_12      0.0065051000
_diffrn_orient_matrix_UB_13      0.0643832000
_diffrn_orient_matrix_UB_21      -0.0381451000
_diffrn_orient_matrix_UB_22      -0.0255195000
_diffrn_orient_matrix_UB_23      0.0241976000
_diffrn_orient_matrix_UB_31      0.0059009000
_diffrn_orient_matrix_UB_32      -0.2009265000
_diffrn_orient_matrix_UB_33      -0.0009699000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.733
_reflns_Friedel_fraction_full    0.799
_reflns_Friedel_fraction_max     0.799
_reflns_number_gt                5073
_reflns_number_total             11539
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 
;
 Flack x determined using 108 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.6(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1676
_refine_ls_number_reflns         11539
_refine_ls_number_restraints     1765
_refine_ls_R_factor_all          0.1686
_refine_ls_R_factor_gt           0.0951
_refine_ls_restrained_S_all      0.878
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1403P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2391
_refine_ls_wR_factor_ref         0.2793
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7150(8)
 0.2850(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(B1) \\sim Ueq: with sigma of 0.0007 and sigma for terminal atoms of 0.0014
Uanis(C007) \\sim Ueq: with sigma of 0.0008 and sigma for terminal atoms of
0.0016
Uanis(C00U) \\sim Ueq: with sigma of 0.0008 and sigma for terminal atoms of
0.0016
4. Rigid body (RIGU) restrains
 C00X, N001, C007, C01T, B04I, C03A, C01S, C02M, N00P, C00S, C03O, C017, C030,
 C03I, C00K, C04R, C01X, C01M, C03H, C04B, C028, C02X, C02Z, C02Q, C00M, C03B,
 C03X, C01F, C049, C01Q, C04P
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.003
 C15, N1, C27, C1, B1, C28, C26, C2, C6, C12, N2, C19, C23, C25, C3, C5, C7,
 C11, C18, C20, C22, C24, C4, C8, C10, C13, C17, C21, C9, C14, C16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.003
 C02T, N00B, C02J, B039, C04S, C02V, C00J, C01H, N00H, C04V, C01W, C04M, C012,
 C01P, C01Y, C029, C02B, C053, C016, C04Z, C02E, C01R, C026, C048, C03P, C03D,
 C03Y, C019, C025, C04C, C04J
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.003
 C00T, N004, C00N, C00W, B03E, C00R, C047, C00Y, C01L, N014, C01N, C01K, C03F,
 C052, C01U, C031, C00E, C02S, C02L, C020, C03T, C04A, C018, C02N, C00Q, C00Z,
 C022, C01C, C02Y, C02G, C04G
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.003
 C04N, N00D, C00V, C01V, B03Z, C043, C046, C02A, C04H, C01E, N00L, C00U, C03W,
 C055, C023, C03C, C013, C01D, C02U, C050, C03S, C02H, C051, C011, C03M, C03N,
 C04T, C04W, C036, C056, C04Y
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.003
 C04U, N003, C01I, C01Z, B02I, C03Q, C00G, C00I, C02P, N009, C010, C034, C01O,
 C037, C00O, C01A, C03R, C006, C005, C04D, C032, C03G, C033, C04L, C015, C027,
 C01J, C040, C02R, C042, C035
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.003
5.a Aromatic/amide H refined with riding coordinates:
 C00T(H00T), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C012(H012), C018(H018),
 C019(H019), C01A(H01A), C01C(H01C), C01F(H01F), C01J(H01J), C01Q(H01Q),
 C01U(H01U), C020(H020), C10(H10), C022(H022), C5(H5), C025(H025), C026(H026),
 C027(H027), C028(H028), C9(H9), C02E(H02E), C02G(H02G), C02H(H02H), C02M(H02M),
  C02N(H02N), C02P(H02P), C02Q(H02Q), C02R(H02R), C02T(H02T), C02U(H02U),
 C02V(H02V), C20(H20), C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030),
 C031(H031), C032(H032), C033(H033), C034(H034), C035(H035), C036(H036),
 C03B(H03B), C03D(H03D), C03G(H03G), C03H(H03H), C22(H22), C15(H15), C03M(H03M),
  C03N(H03N), C03O(H03O), C03P(H03P), C03Q(H03Q), C03R(H03R), C03S(H03S),
 C03T(H03T), C14(H14), C26(H26), C03W(H03W), C03X(H03X), C03Y(H03Y), C040(H040),
  C4(H4), C042(H042), C3(H3), C21(H21), C046(H046), C047(H047), C048(H048),
 C049(H049), C04A(H04A), C04B(H04B), C04C(H04C), C04D(H04D), C8(H8), C2(H2),
 C04G(H04G), C04H(H04H), C04J(H04J), C17(H17), C04L(H04L), C04M(H04M),
 C04N(H04N), C04P(H04P), C16(H16), C04R(H04R), C04T(H04T), C04U(H04U),
 C04V(H04V), C04W(H04W), C24(H24), C04Y(H04Y), C04Z(H04Z), C050(H050),
 C051(H051), C052(H052), C053(H053), C25(H25), C055(H055), C056(H056)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
N001 N 0.01662(14) 0.8033(5) 0.38998(18) 0.0257(5) Uani 1 1 d . . . . .
N1 N 0.66870(13) -0.5210(4) 0.12613(17) 0.0238(5) Uani 1 1 d . . . . .
N003 N 0.36173(13) 0.8686(5) 0.29670(17) 0.0238(6) Uani 1 1 d . . . . .
N004 N -0.05395(14) 1.3623(6) 0.1729(2) 0.0343(6) Uani 1 1 d . . . . .
C005 C 0.24173(15) 0.8335(6) 0.2780(2) 0.0226(7) Uani 1 1 d . . . . .
C006 C 0.28648(18) 0.8001(7) 0.3857(2) 0.0358(10) Uani 1 1 d . . . . .
C007 C -0.02188(17) 0.7612(6) 0.3997(2) 0.0294(2) Uani 1 1 d . U . . .
C12 C 0.71710(17) -0.5410(6) 0.2353(2) 0.0294(7) Uani 1 1 d . . . . .
N009 N 0.32511(14) 0.8082(5) 0.37107(18) 0.0306(7) Uani 1 1 d . . . . .
C27 C 0.62556(17) -0.5436(7) 0.0839(2) 0.0326(8) Uani 1 1 d . . . . .
N00B N 0.32445(14) 0.3644(5) 0.22698(18) 0.0287(7) Uani 1 1 d . . . . .
N2 N 0.63383(13) -0.5352(5) 0.20589(18) 0.0276(7) Uani 1 1 d . . . . .
N00D N 0.66971(13) -0.0796(4) 0.27633(19) 0.0271(6) Uani 1 1 d . . . . .
C00E C 0.02369(17) 1.4297(6) 0.2755(2) 0.0301(7) Uani 1 1 d . . . . .
C13 C 0.67802(17) -0.5879(5) 0.3087(2) 0.0268(7) Uani 1 1 d . . . . .
C00G C 0.40260(19) 0.8488(7) 0.4029(2) 0.0376(7) Uani 1 1 d . . . . .
N00H N 0.36008(14) 0.3584(5) 0.33583(18) 0.0313(7) Uani 1 1 d . . . . .
C00I C 0.31981(17) 0.8780(7) 0.1892(2) 0.0294(9) Uani 1 1 d . . . . .
C00J C 0.24661(17) 0.3793(5) 0.1858(2) 0.0264(6) Uani 1 1 d . . . . .
C00K C 0.13014(17) 0.9026(8) 0.4788(2) 0.0351(6) Uani 1 1 d . . . . .
N00L N 0.63350(13) -0.0251(5) 0.16720(19) 0.0266(6) Uani 1 1 d . . . . .
C00M C 0.01564(17) 0.9664(6) 0.2175(2) 0.0317(7) Uani 1 1 d . . . . .
C00N C -0.08885(17) 1.3265(7) 0.1203(2) 0.0368(6) Uani 1 1 d . . . . .
C00O C 0.27849(16) 0.8822(6) 0.2022(2) 0.0265(8) Uani 1 1 d . . . . .
N00P N 0.05309(13) 0.9593(5) 0.32622(19) 0.0283(6) Uani 1 1 d . . . . .
C00Q C 0.05936(17) 1.5682(6) 0.1440(2) 0.0338(7) Uani 1 1 d . . . . .
C00R C -0.09358(17) 1.4360(7) 0.0700(2) 0.0315(6) Uani 1 1 d . . . . .
C00S C -0.02482(16) 0.8456(6) 0.2812(2) 0.0277(6) Uani 1 1 d . . . . .
C00T C -0.05623(19) 1.2524(6) 0.3473(3) 0.0402(8) Uani 1 1 d . . . . .
H00T H -0.056257 1.218907 0.386013 0.048 Uiso 1 1 calc R U . . .
C00U C 0.75347(16) -0.0461(6) 0.2569(2) 0.0271(2) Uani 1 1 d . U . . .
C00V C 0.70866(17) -0.0801(6) 0.3259(2) 0.0308(7) Uani 1 1 d . . . . .
C00W C -0.05531(15) 1.3267(5) 0.2322(2) 0.0240(6) Uani 1 1 d . . . . .
C00X C -0.02535(17) 0.7465(6) 0.4593(2) 0.0315(7) Uani 1 1 d . . . . .
H00X H -0.000460 0.763073 0.493191 0.038 Uiso 1 1 calc R U . . .
C00Y C -0.09367(17) 1.2897(6) 0.2436(2) 0.0316(7) Uani 1 1 d . . . . .
H00Y H -0.120475 1.292099 0.212170 0.038 Uiso 1 1 calc R U . . .
C00Z C 0.09620(19) 1.5830(6) 0.2571(3) 0.0389(9) Uani 1 1 d . . . . .
H00Z H 0.121043 1.636907 0.252022 0.047 Uiso 1 1 calc R U . . .
C010 C 0.28114(15) 0.8441(6) 0.26270(19) 0.0221(7) Uani 1 1 d . . . . .
C011 C 0.67784(16) -0.0032(5) 0.1002(2) 0.0288(7) Uani 1 1 d . . . . .
C012 C 0.2096(2) 0.3922(8) 0.1385(3) 0.0461(10) Uani 1 1 d . . . . .
H012 H 0.182835 0.360479 0.143435 0.055 Uiso 1 1 calc R U . . .
C013 C 0.71823(17) 0.0004(6) 0.1492(2) 0.0311(7) Uani 1 1 d . . . . .
N014 N -0.01838(14) 1.5102(5) 0.10833(19) 0.0317(6) Uani 1 1 d . . . . .
C015 C 0.24595(18) 0.8062(8) 0.3399(2) 0.0378(10) Uani 1 1 d . . . . .
C016 C 0.44268(18) 0.4121(7) 0.2593(3) 0.0366(7) Uani 1 1 d . . . . .
C017 C -0.06144(17) 0.7735(6) 0.2897(2) 0.0304(6) Uani 1 1 d . . . . .
C018 C 0.05799(17) 1.4769(6) 0.3228(2) 0.0321(7) Uani 1 1 d . . . . .
H018 H 0.056875 1.461920 0.362151 0.038 Uiso 1 1 calc R U . . .
C019 C 0.2001(2) 0.3162(8) 0.3147(3) 0.0521(12) Uani 1 1 d . . . . .
H019 H 0.173102 0.311829 0.321897 0.063 Uiso 1 1 calc R U . . .
C01A C 0.3209(2) 0.8910(10) 0.1306(3) 0.0546(14) Uani 1 1 d . . . . .
H01A H 0.295988 0.927896 0.099277 0.066 Uiso 1 1 calc R U . . .
C18 C 0.63774(16) -0.5788(6) 0.2677(2) 0.0257(6) Uani 1 1 d . . . . .
C01C C 0.0943(2) 1.5460(7) 0.3142(3) 0.0432(7) Uani 1 1 d . . . . .
H01C H 0.118809 1.569570 0.348001 0.052 Uiso 1 1 calc R U . . .
C01D C 0.63581(17) -0.0299(6) 0.1084(2) 0.0312(7) Uani 1 1 d . . . . .
C01E C 0.71723(16) -0.0300(5) 0.2077(2) 0.0260(6) Uani 1 1 d . . . . .
C01F C 0.1524(2) 1.1540(9) 0.4355(3) 0.0464(8) Uani 1 1 d . . . . .
H01F H 0.170728 1.252029 0.436755 0.056 Uiso 1 1 calc R U . . .
C11 C 0.71841(17) -0.5627(6) 0.2929(2) 0.0327(8) Uani 1 1 d . . . . .
C01H C 0.28049(18) 0.3325(6) 0.2971(2) 0.0326(8) Uani 1 1 d . . . . .
C01I C 0.39915(18) 0.9169(6) 0.3453(2) 0.0283(6) Uani 1 1 d . . . . .
C01J C 0.20258(19) 0.8452(8) 0.2313(2) 0.0411(11) Uani 1 1 d . . . . .
H01J H 0.176319 0.819796 0.238776 0.049 Uiso 1 1 calc R U . . .
C01K C -0.05909(18) 1.5421(6) 0.0668(2) 0.0341(6) Uani 1 1 d . . . . .
C01L C -0.01879(16) 1.3488(6) 0.2801(2) 0.0280(6) Uani 1 1 d . . . . .
C01M C -0.02276(17) 0.8947(6) 0.2222(2) 0.0298(6) Uani 1 1 d . . . . .
C01N C 0.02236(16) 1.4615(6) 0.2161(2) 0.0274(6) Uani 1 1 d . . . . .
C01O C 0.44240(19) 0.8631(7) 0.4482(3) 0.0400(7) Uani 1 1 d . . . . .
C01P C 0.24065(18) 0.3519(6) 0.2477(2) 0.0347(8) Uani 1 1 d . . . . .
C01Q C 0.01787(19) 1.0055(7) 0.1607(2) 0.0380(8) Uani 1 1 d . . . . .
H01Q H -0.007501 0.993953 0.127208 0.046 Uiso 1 1 calc R U . . .
C01R C 0.31851(18) 0.2861(7) 0.4024(2) 0.0357(8) Uani 1 1 d . . . . .
C01S C 0.09153(18) 0.8952(6) 0.4312(2) 0.0313(6) Uani 1 1 d . . . . .
C01T C 0.05654(18) 0.7769(6) 0.4339(2) 0.0310(6) Uani 1 1 d . . . . .
C01U C -0.0922(2) 1.2482(7) 0.3028(3) 0.0419(10) Uani 1 1 d . . . . .
H01U H -0.118132 1.216442 0.310109 0.050 Uiso 1 1 calc R U . . .
C01V C 0.62777(17) -0.1122(6) 0.2809(2) 0.0310(6) Uani 1 1 d . . . . .
C01W C 0.40172(17) 0.3910(6) 0.2680(2) 0.0285(7) Uani 1 1 d . . . . .
C01X C 0.05374(18) 0.9854(7) 0.2671(2) 0.0364(8) Uani 1 1 d . . . . .
C01Y C 0.27876(19) 0.3125(6) 0.3546(2) 0.0362(8) Uani 1 1 d . . . . .
C01Z C 0.36035(17) 0.8683(6) 0.2392(2) 0.0302(8) Uani 1 1 d . . . . .
C020 C -0.06693(18) 1.6796(7) 0.0211(2) 0.0357(7) Uani 1 1 d . . . . .
H020 H -0.045214 1.761655 0.020164 0.043 Uiso 1 1 calc R U . . .
C10 C 0.75842(18) -0.5725(7) 0.3358(3) 0.0422(11) Uani 1 1 d . . . . .
H10 H 0.760222 -0.590085 0.376301 0.051 Uiso 1 1 calc R U . . .
C022 C -0.10772(19) 1.6828(7) -0.0207(3) 0.0432(9) Uani 1 1 d . . . . .
H022 H -0.114419 1.776965 -0.048564 0.052 Uiso 1 1 calc R U . . .
C023 C 0.59360(16) 0.0176(6) 0.1801(2) 0.0276(6) Uani 1 1 d . . . . .
C5 C 0.7839(2) -0.4537(6) 0.1339(3) 0.0456(7) Uani 1 1 d . . . . .
H5 H 0.812131 -0.461787 0.161785 0.055 Uiso 1 1 calc R U . . .
C025 C 0.3945(2) 0.2164(8) 0.4930(2) 0.0438(10) Uani 1 1 d . . . . .
H025 H 0.420689 0.187935 0.523501 0.053 Uiso 1 1 calc R U . . .
C026 C 0.23728(19) 0.3046(7) 0.3602(3) 0.0438(9) Uani 1 1 d . . . . .
H026 H 0.235369 0.290044 0.399212 0.053 Uiso 1 1 calc R U . . .
C027 C 0.2849(2) 0.8027(10) 0.4447(2) 0.0585(17) Uani 1 1 d . . . . .
H027 H 0.311153 0.810148 0.476862 0.070 Uiso 1 1 calc R U . . .
C028 C 0.11655(19) 1.1303(7) 0.3856(3) 0.0414(7) Uani 1 1 d . . . . .
H028 H 0.111814 1.212698 0.353910 0.050 Uiso 1 1 calc R U . . .
C029 C 0.35747(17) 0.3075(6) 0.3927(2) 0.0287(7) Uani 1 1 d . . . . .
C02A C 0.59111(17) -0.0514(6) 0.2341(2) 0.0313(7) Uani 1 1 d . . . . .
C02B C 0.39857(18) 0.4159(7) 0.3267(2) 0.0350(7) Uani 1 1 d . . . . .
C9 C 0.7961(2) -0.5573(8) 0.3213(3) 0.0476(11) Uani 1 1 d . . . . .
H9 H 0.823613 -0.556297 0.351289 0.057 Uiso 1 1 calc R U . . .
C6 C 0.74817(18) -0.4878(5) 0.1543(2) 0.0327(7) Uani 1 1 d . . . . .
C02E C 0.20154(19) 0.3349(6) 0.2556(3) 0.0385(8) Uani 1 1 d . . . . .
H02E H 0.175749 0.335484 0.222421 0.046 Uiso 1 1 calc R U . . .
C1 C 0.70707(18) -0.4890(6) 0.1117(2) 0.0362(8) Uani 1 1 d . . . . .
C02G C 0.09677(19) 1.6174(8) 0.1313(3) 0.0510(10) Uani 1 1 d . . . . .
H02G H 0.122959 1.631971 0.163289 0.061 Uiso 1 1 calc R U . . .
C02H C 0.54561(18) -0.1204(7) 0.2938(2) 0.0341(7) Uani 1 1 d . . . . .
H02H H 0.518937 -0.112120 0.301761 0.041 Uiso 1 1 calc R U . . .
B02I B 0.3238(2) 0.8372(7) 0.3104(2) 0.0270(8) Uani 1 1 d . . . . .
C02J C 0.28590(19) 0.3951(7) 0.1775(2) 0.0365(8) Uani 1 1 d . . . . .
B1 B 0.67207(18) -0.5343(7) 0.1874(2) 0.0242(2) Uani 1 1 d . U . . .
C02L C 0.06030(17) 1.5382(6) 0.2070(2) 0.0293(6) Uani 1 1 d . . . . .
C02M C 0.06659(17) 0.6578(6) 0.4784(2) 0.0317(7) Uani 1 1 d . . . . .
H02M H 0.045030 0.575612 0.479846 0.038 Uiso 1 1 calc R U . . .
C02N C 0.02183(18) 1.5694(6) 0.0398(2) 0.0356(7) Uani 1 1 d . . . . .
H02N H -0.004242 1.552907 0.007711 0.043 Uiso 1 1 calc R U . . .
C19 C 0.59392(15) -0.4837(5) 0.1643(2) 0.0218(6) Uani 1 1 d . . . . .
C02P C 0.39718(18) 0.8284(7) 0.2238(2) 0.0346(8) Uani 1 1 d . . . . .
H02P H 0.423853 0.808298 0.254377 0.042 Uiso 1 1 calc R U . . .
C02Q C 0.09209(18) 1.0367(7) 0.2577(3) 0.0396(9) Uani 1 1 d . . . . .
H02Q H 0.117542 1.045550 0.291177 0.047 Uiso 1 1 calc R U . . .
C02R C 0.20151(19) 0.8913(8) 0.1766(3) 0.0437(10) Uani 1 1 d . . . . .
H02R H 0.174228 0.915581 0.147908 0.052 Uiso 1 1 calc R U . . .
C02S C 0.02279(17) 1.5520(6) 0.0966(2) 0.0320(7) Uani 1 1 d . . . . .
C02T C 0.3187(2) 0.2548(9) 0.4618(2) 0.0523(12) Uani 1 1 d . . . . .
H02T H 0.292421 0.264661 0.470777 0.063 Uiso 1 1 calc R U . . .
C02U C 0.79435(18) -0.0319(8) 0.2455(3) 0.0419(10) Uani 1 1 d . . . . .
H02U H 0.820572 -0.053891 0.276743 0.050 Uiso 1 1 calc R U . . .
C02V C 0.2855(2) 0.4592(7) 0.1226(2) 0.0387(9) Uani 1 1 d . . . . .
H02V H 0.312473 0.490849 0.118136 0.046 Uiso 1 1 calc R U . . .
C20 C 0.55804(16) -0.4117(6) 0.1800(2) 0.0295(8) Uani 1 1 d . . . . .
H20 H 0.560643 -0.383854 0.220147 0.035 Uiso 1 1 calc R U . . .
C02X C 0.1622(2) 1.0436(9) 0.4822(3) 0.0543(7) Uani 1 1 d . . . . .
H02X H 0.187973 1.054976 0.515210 0.065 Uiso 1 1 calc R U . . .
C02Y C 0.05982(19) 1.6120(7) 0.0291(3) 0.0481(10) Uani 1 1 d . . . . .
H02Y H 0.059929 1.617763 -0.011000 0.058 Uiso 1 1 calc R U . . .
C02Z C 0.1363(2) 0.7658(9) 0.5247(3) 0.0483(7) Uani 1 1 d . . . . .
H02Z H 0.162539 0.763095 0.557141 0.058 Uiso 1 1 calc R U . . .
C030 C -0.10076(18) 0.7098(7) 0.3619(3) 0.0417(9) Uani 1 1 d . . . . .
H030 H -0.126874 0.699378 0.329495 0.050 Uiso 1 1 calc R U . . .
C031 C -0.01952(19) 1.3031(6) 0.3392(2) 0.0375(7) Uani 1 1 d . . . . .
H031 H 0.006274 1.309325 0.372323 0.045 Uiso 1 1 calc R U . . .
C032 C 0.4467(2) 0.7813(8) 0.5048(3) 0.0450(7) Uani 1 1 d . . . . .
H032 H 0.473014 0.790891 0.536910 0.054 Uiso 1 1 calc R U . . .
C033 C 0.23843(18) 0.9060(7) 0.1592(2) 0.0372(11) Uani 1 1 d . . . . .
H033 H 0.236176 0.931577 0.118942 0.045 Uiso 1 1 calc R U . . .
C034 C 0.4727(2) 1.0225(7) 0.3838(3) 0.0418(9) Uani 1 1 d . . . . .
H034 H 0.495434 1.090306 0.377933 0.050 Uiso 1 1 calc R U . . .
C035 C 0.2087(2) 0.7656(12) 0.4131(3) 0.086(2) Uani 1 1 d . . . . .
H035 H 0.183174 0.733009 0.421448 0.104 Uiso 1 1 calc R U . . .
C036 C 0.6772(2) -0.0036(7) 0.0418(3) 0.0434(10) Uani 1 1 d . . . . .
H036 H 0.703680 0.016884 0.034384 0.052 Uiso 1 1 calc R U . . .
C037 C 0.36466(17) 0.7872(6) 0.4139(2) 0.0291(6) Uani 1 1 d . . . . .
C28 C 0.58970(16) -0.5099(6) 0.1028(2) 0.0291(8) Uani 1 1 d . . . . .
B039 B 0.3217(2) 0.3505(7) 0.2860(2) 0.0281(8) Uani 1 1 d . . . . .
C03A C -0.06124(18) 0.7479(7) 0.3489(2) 0.0346(8) Uani 1 1 d . . . . .
C03B C -0.05887(18) 0.8563(7) 0.1740(2) 0.0353(8) Uani 1 1 d . . . . .
H03B H -0.059498 0.886890 0.134787 0.042 Uiso 1 1 calc R U . . .
C03C C 0.54869(18) -0.0374(7) 0.2417(2) 0.0352(7) Uani 1 1 d . . . . .
C03D C 0.4467(2) 0.3657(7) 0.2041(3) 0.0453(9) Uani 1 1 d . . . . .
H03D H 0.473284 0.383746 0.196721 0.054 Uiso 1 1 calc R U . . .
B03E B -0.01811(19) 1.4427(7) 0.1646(3) 0.0274(6) Uani 1 1 d . . . . .
C03F C -0.1325(2) 1.4350(7) 0.0227(3) 0.0416(6) Uani 1 1 d . . . . .
C03G C 0.37156(18) 0.6861(6) 0.4663(2) 0.0305(7) Uani 1 1 d . . . . .
H03G H 0.348860 0.615617 0.471029 0.037 Uiso 1 1 calc R U . . .
C03H C -0.10219(19) 0.6884(7) 0.4184(3) 0.0395(9) Uani 1 1 d . . . . .
H03H H -0.128727 0.659675 0.424622 0.047 Uiso 1 1 calc R U . . .
C03I C 0.08789(17) 0.9980(6) 0.3788(2) 0.0313(6) Uani 1 1 d . . . . .
C22 C 0.51267(19) -0.4252(7) 0.0765(3) 0.0393(8) Uani 1 1 d . . . . .
H22 H 0.484888 -0.410452 0.047786 0.047 Uiso 1 1 calc R U . . .
C15 C 0.6441(2) -0.6720(7) 0.3829(3) 0.0431(9) Uani 1 1 d . . . . .
H15 H 0.646934 -0.701430 0.423057 0.052 Uiso 1 1 calc R U . . .
C23 C 0.54837(17) -0.4922(6) 0.0585(2) 0.0334(7) Uani 1 1 d . . . . .
C03M C 0.75839(18) 0.0308(8) 0.1401(3) 0.0430(11) Uani 1 1 d . . . . .
H03M H 0.760234 0.061630 0.102033 0.052 Uiso 1 1 calc R U . . .
C03N C 0.59990(16) -0.0806(5) 0.0608(2) 0.0270(7) Uani 1 1 d . . . . .
H03N H 0.573819 -0.113525 0.067682 0.032 Uiso 1 1 calc R U . . .
C03O C -0.06482(18) 0.7085(7) 0.4670(3) 0.0433(10) Uani 1 1 d . . . . .
H03O H -0.066350 0.695935 0.506273 0.052 Uiso 1 1 calc R U . . .
C03P C 0.43341(18) 0.4875(6) 0.3711(3) 0.0350(8) Uani 1 1 d . . . . .
H03P H 0.431051 0.511561 0.409364 0.042 Uiso 1 1 calc R U . . .
C03Q C 0.43411(18) 1.0029(7) 0.3377(3) 0.0360(8) Uani 1 1 d . . . . .
H03Q H 0.431721 1.050266 0.299551 0.043 Uiso 1 1 calc R U . . .
C03R C 0.3953(2) 0.8176(8) 0.1643(3) 0.0461(12) Uani 1 1 d . . . . .
H03R H 0.420911 0.786429 0.155779 0.055 Uiso 1 1 calc R U . . .
C03S C 0.55935(16) 0.1015(6) 0.1399(2) 0.0305(8) Uani 1 1 d . . . . .
H03S H 0.562531 0.153447 0.104955 0.037 Uiso 1 1 calc R U . . .
C03T C -0.1397(2) 1.5578(7) -0.0248(3) 0.0454(7) Uani 1 1 d . . . . .
H03T H -0.165404 1.554772 -0.058067 0.054 Uiso 1 1 calc R U . . .
C14 C 0.6801(2) -0.6146(9) 0.3677(3) 0.0568(11) Uani 1 1 d . . . . .
H14 H 0.706601 -0.593521 0.398507 0.068 Uiso 1 1 calc R U . . .
C26 C 0.61820(19) -0.6028(7) 0.0264(2) 0.0356(9) Uani 1 1 d . . . . .
H26 H 0.641567 -0.646641 0.014788 0.043 Uiso 1 1 calc R U . . .
C03W C 0.7867(2) -0.0813(7) 0.3667(3) 0.0468(10) Uani 1 1 d . . . . .
H03W H 0.814522 -0.095361 0.362521 0.056 Uiso 1 1 calc R U . . .
C03X C -0.09582(18) 0.7693(7) 0.1833(3) 0.0362(7) Uani 1 1 d . . . . .
H03X H -0.119012 0.729210 0.150059 0.043 Uiso 1 1 calc R U . . .
C03Y C 0.47773(19) 0.4843(7) 0.3062(3) 0.0418(8) Uani 1 1 d . . . . .
H03Y H 0.504715 0.503744 0.299989 0.050 Uiso 1 1 calc R U . . .
B03Z B 0.67391(19) -0.0503(7) 0.2184(3) 0.0291(8) Uani 1 1 d . . . . .
C040 C 0.4125(2) 0.6893(8) 0.5120(2) 0.0420(8) Uani 1 1 d . . . . .
H040 H 0.416118 0.626838 0.548049 0.050 Uiso 1 1 calc R U . . .
C4 C 0.7796(2) -0.4100(8) 0.0764(3) 0.0572(10) Uani 1 1 d . . . . .
H4 H 0.804492 -0.396242 0.064194 0.069 Uiso 1 1 calc R U . . .
C042 C 0.20887(19) 0.7838(8) 0.3566(2) 0.0435(11) Uani 1 1 d . . . . .
H042 H 0.181796 0.781336 0.325720 0.052 Uiso 1 1 calc R U . . .
C043 C 0.75100(18) -0.0707(7) 0.3147(3) 0.0396(10) Uani 1 1 d . . . . .
C3 C 0.7371(2) -0.3848(8) 0.0343(3) 0.0554(11) Uani 1 1 d . . . . .
H3 H 0.733619 -0.338539 -0.004321 0.066 Uiso 1 1 calc R U . . .
C21 C 0.51931(18) -0.3847(6) 0.1336(2) 0.0345(9) Uani 1 1 d . . . . .
H21 H 0.495966 -0.333512 0.143506 0.041 Uiso 1 1 calc R U . . .
C046 C 0.7063(2) -0.0624(7) 0.3837(3) 0.0400(10) Uani 1 1 d . . . . .
H046 H 0.678746 -0.049867 0.388801 0.048 Uiso 1 1 calc R U . . .
C047 C -0.11884(17) 1.1895(7) 0.1152(2) 0.0367(7) Uani 1 1 d . . . . .
H047 H -0.114334 1.104655 0.146087 0.044 Uiso 1 1 calc R U . . .
C048 C 0.3949(2) 0.2601(8) 0.4395(2) 0.0426(10) Uani 1 1 d . . . . .
H048 H 0.421792 0.259796 0.431914 0.051 Uiso 1 1 calc R U . . .
C049 C 0.0948(2) 1.0769(8) 0.1994(3) 0.0448(11) Uani 1 1 d . . . . .
H049 H 0.121268 1.111864 0.194271 0.054 Uiso 1 1 calc R U . . .
C04A C -0.1626(2) 1.3067(8) 0.0194(3) 0.0480(7) Uani 1 1 d . . . . .
H04A H -0.188629 1.303666 -0.013393 0.058 Uiso 1 1 calc R U . . .
C04B C -0.09694(18) 0.7468(6) 0.2369(2) 0.0342(9) Uani 1 1 d . . . . .
H04B H -0.123496 0.709564 0.241427 0.041 Uiso 1 1 calc R U . . .
C04C C 0.47296(19) 0.5252(7) 0.3593(3) 0.0433(8) Uani 1 1 d . . . . .
H04C H 0.496098 0.579777 0.389274 0.052 Uiso 1 1 calc R U . . .
C04D C 0.4782(2) 0.9425(7) 0.4390(3) 0.0486(7) Uani 1 1 d . . . . .
H04D H 0.505506 0.942409 0.469330 0.058 Uiso 1 1 calc R U . . .
C8 C 0.79196(19) -0.5430(6) 0.2589(3) 0.0386(9) Uani 1 1 d . . . . .
H8 H 0.816936 -0.547309 0.246587 0.046 Uiso 1 1 calc R U . . .
C2 C 0.7007(2) -0.4296(10) 0.0509(3) 0.0606(11) Uani 1 1 d . . . . .
H2 H 0.672409 -0.421272 0.022893 0.073 Uiso 1 1 calc R U . . .
C04G C 0.0967(2) 1.6455(9) 0.0735(3) 0.0522(12) Uani 1 1 d . . . . .
H04G H 0.121687 1.686963 0.065500 0.063 Uiso 1 1 calc R U . . .
C04H C 0.62068(18) -0.2091(7) 0.3268(2) 0.0341(7) Uani 1 1 d . . . . .
H04H H 0.643782 -0.273214 0.353615 0.041 Uiso 1 1 calc R U . . .
B04I B 0.0144(2) 0.8752(7) 0.3325(3) 0.0301(7) Uani 1 1 d . . . . .
C04J C 0.3547(2) 0.2123(7) 0.5048(2) 0.0425(9) Uani 1 1 d . . . . .
H04J H 0.353717 0.179333 0.543080 0.051 Uiso 1 1 calc R U . . .
C17 C 0.60125(18) -0.6391(7) 0.2807(2) 0.0358(8) Uani 1 1 d . . . . .
H17 H 0.574317 -0.648444 0.249769 0.043 Uiso 1 1 calc R U . . .
C04L C 0.3596(2) 0.8487(10) 0.1183(3) 0.0543(14) Uani 1 1 d . . . . .
H04L H 0.360033 0.842543 0.078399 0.065 Uiso 1 1 calc R U . . .
C04M C 0.2501(2) 0.4799(8) 0.0754(3) 0.0441(11) Uani 1 1 d . . . . .
H04M H 0.252154 0.513530 0.037718 0.053 Uiso 1 1 calc R U . . .
C04N C 0.57883(17) -0.2128(7) 0.3340(2) 0.0374(8) Uani 1 1 d . . . . .
H04N H 0.573962 -0.277353 0.365628 0.045 Uiso 1 1 calc R U . . .
C7 C 0.75248(18) -0.5235(6) 0.2180(3) 0.0351(8) Uani 1 1 d . . . . .
C04P C 0.0572(2) 1.0625(8) 0.1512(3) 0.0478(11) Uani 1 1 d . . . . .
H04P H 0.057442 1.090188 0.112141 0.057 Uiso 1 1 calc R U . . .
C16 C 0.6043(2) -0.6851(7) 0.3385(2) 0.0393(9) Uani 1 1 d . . . . .
H16 H 0.579620 -0.725062 0.347654 0.047 Uiso 1 1 calc R U . . .
C04R C 0.10670(18) 0.6481(8) 0.5222(2) 0.0406(8) Uani 1 1 d . . . . .
H04R H 0.112626 0.555171 0.550546 0.049 Uiso 1 1 calc R U . . .
C04S C 0.36605(18) 0.3522(7) 0.2207(2) 0.0368(8) Uani 1 1 d . . . . .
C04T C 0.7953(2) 0.0129(9) 0.1903(3) 0.0492(12) Uani 1 1 d . . . . .
H04T H 0.822687 0.033344 0.185409 0.059 Uiso 1 1 calc R U . . .
C04U C 0.2458(2) 0.7947(9) 0.4573(3) 0.0555(14) Uani 1 1 d . . . . .
H04U H 0.245573 0.809898 0.497125 0.067 Uiso 1 1 calc R U . . .
C04V C 0.37059(19) 0.2889(7) 0.1661(2) 0.0386(8) Uani 1 1 d . . . . .
H04V H 0.346532 0.245048 0.134913 0.046 Uiso 1 1 calc R U . . .
C04W C 0.51965(17) 0.1101(7) 0.1507(2) 0.0340(8) Uani 1 1 d . . . . .
H04W H 0.495914 0.167243 0.122519 0.041 Uiso 1 1 calc R U . . .
C24 C 0.5420(2) -0.5361(8) 0.0003(3) 0.0464(8) Uani 1 1 d . . . . .
H24 H 0.514371 -0.523249 -0.028774 0.056 Uiso 1 1 calc R U . . .
C04Y C 0.63886(19) -0.0332(8) -0.0095(3) 0.0441(9) Uani 1 1 d . . . . .
H04Y H 0.639117 -0.018950 -0.049334 0.053 Uiso 1 1 calc R U . . .
C04Z C 0.2104(2) 0.4511(8) 0.0829(3) 0.0469(10) Uani 1 1 d . . . . .
H04Z H 0.184302 0.470884 0.051174 0.056 Uiso 1 1 calc R U . . .
C050 C 0.7838(2) -0.0724(8) 0.4249(3) 0.0559(12) Uani 1 1 d . . . . .
H050 H 0.809604 -0.073103 0.458081 0.067 Uiso 1 1 calc R U . . .
C051 C 0.51434(19) 0.0379(7) 0.2008(2) 0.0360(7) Uani 1 1 d . . . . .
H051 H 0.486950 0.040635 0.206862 0.043 Uiso 1 1 calc R U . . .
C052 C -0.1549(2) 1.1794(9) 0.0649(3) 0.0552(8) Uani 1 1 d . . . . .
H052 H -0.174719 1.085204 0.060961 0.066 Uiso 1 1 calc R U . . .
C053 C 0.4122(2) 0.2942(8) 0.1605(3) 0.0491(10) Uani 1 1 d . . . . .
H053 H 0.416487 0.247064 0.125634 0.059 Uiso 1 1 calc R U . . .
C25 C 0.5762(2) -0.5988(7) -0.0154(3) 0.0412(9) Uani 1 1 d . . . . .
H25 H 0.571516 -0.640147 -0.054884 0.049 Uiso 1 1 calc R U . . .
C055 C 0.7437(2) -0.0626(8) 0.4350(3) 0.0566(13) Uani 1 1 d . . . . .
H055 H 0.741802 -0.056343 0.474153 0.068 Uiso 1 1 calc R U . . .
C056 C 0.6026(2) -0.0825(7) 0.0031(3) 0.0430(9) Uani 1 1 d . . . . .
H056 H 0.578128 -0.119824 -0.028798 0.052 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
N001 C007 1.386(7) . ?
N001 C01T 1.398(6) . ?
N001 B04I 1.444(8) . ?
N1 C27 1.453(6) . ?
N1 C1 1.421(8) . ?
N1 B1 1.421(7) . ?
N003 C01I 1.432(6) . ?
N003 C01Z 1.346(7) . ?
N003 B02I 1.397(8) . ?
N004 C00N 1.420(6) . ?
N004 C00W 1.442(7) . ?
N004 B03E 1.389(8) . ?
C005 C010 1.446(8) . ?
C005 C015 1.442(7) . ?
C005 C01J 1.400(7) . ?
C006 N009 1.412(8) . ?
C006 C015 1.417(7) . ?
C006 C027 1.413(8) . ?
C007 C00X 1.454(8) . ?
C007 C03A 1.455(7) . ?
C12 C11 1.361(8) . ?
C12 B1 1.543(7) . ?
C12 C7 1.350(9) . ?
N009 B02I 1.438(7) . ?
N009 C037 1.373(6) . ?
C27 C28 1.405(8) . ?
C27 C26 1.378(7) . ?
N00B C02J 1.437(6) . ?
N00B B039 1.430(8) . ?
N00B C04S 1.416(8) . ?
N2 C18 1.464(7) . ?
N2 B1 1.449(8) . ?
N2 C19 1.415(6) . ?
N00D C00V 1.429(6) . ?
N00D C01V 1.429(7) . ?
N00D B03Z 1.436(8) . ?
C00E C018 1.353(7) . ?
C00E C01L 1.553(8) . ?
C00E C01N 1.413(8) . ?
C13 C18 1.364(6) . ?
C13 C11 1.494(9) . ?
C13 C14 1.388(9) . ?
C00G C01I 1.428(8) . ?
C00G C01O 1.400(7) . ?
C00G C037 1.425(9) . ?
N00H C029 1.428(7) . ?
N00H C02B 1.411(8) . ?
N00H B039 1.422(7) . ?
C00I C00O 1.478(8) . ?
C00I C01A 1.402(8) . ?
C00I C01Z 1.468(6) . ?
C00J C012 1.362(7) . ?
C00J C01P 1.551(8) . ?
C00J C02J 1.364(9) . ?
C00K C01S 1.398(7) . ?
C00K C02X 1.484(9) . ?
C00K C02Z 1.469(8) . ?
N00L C01D 1.416(8) . ?
N00L C023 1.466(7) . ?
N00L B03Z 1.491(7) . ?
C00M C01M 1.405(8) . ?
C00M C01Q 1.399(9) . ?
C00M C01X 1.418(7) . ?
C00N C00R 1.419(8) . ?
C00N C047 1.408(8) . ?
C00O C010 1.434(7) . ?
C00O C033 1.389(7) . ?
N00P C01X 1.420(8) . ?
N00P C03I 1.422(6) . ?
N00P B04I 1.466(8) . ?
C00Q C02G 1.399(9) . ?
C00Q C02L 1.498(8) . ?
C00Q C02S 1.356(7) . ?
C00R C01K 1.407(8) . ?
C00R C03F 1.400(7) . ?
C00S C017 1.387(8) . ?
C00S C01M 1.466(8) . ?
C00S B04I 1.473(7) . ?
C00T H00T 0.9500 . ?
C00T C01U 1.303(8) . ?
C00T C031 1.330(9) . ?
C00U C01E 1.373(6) . ?
C00U C02U 1.448(9) . ?
C00U C043 1.408(9) . ?
C00V C043 1.491(9) . ?
C00V C046 1.398(9) . ?
C00W C00Y 1.391(8) . ?
C00W C01L 1.368(6) . ?
C00X H00X 0.9500 . ?
C00X C03O 1.389(9) . ?
C00Y H00Y 0.9500 . ?
C00Y C01U 1.420(9) . ?
C00Z H00Z 0.9500 . ?
C00Z C01C 1.402(9) . ?
C00Z C02L 1.416(7) . ?
C010 B02I 1.488(7) . ?
C011 C013 1.452(7) . ?
C011 C01D 1.461(8) . ?
C011 C036 1.374(9) . ?
C012 H012 0.9500 . ?
C012 C04Z 1.395(9) . ?
C013 C01E 1.413(8) . ?
C013 C03M 1.415(9) . ?
N014 C01K 1.398(6) . ?
N014 C02S 1.492(8) . ?
N014 B03E 1.424(8) . ?
C015 C042 1.399(9) . ?
C016 C01W 1.426(8) . ?
C016 C03D 1.398(9) . ?
C016 C03Y 1.424(7) . ?
C017 C03A 1.412(8) . ?
C017 C04B 1.420(7) . ?
C018 H018 0.9500 . ?
C018 C01C 1.369(9) . ?
C019 H019 0.9500 . ?
C019 C026 1.345(8) . ?
C019 C02E 1.420(10) . ?
C01A H01A 0.9500 . ?
C01A C04L 1.420(10) . ?
C18 C17 1.400(8) . ?
C01C H01C 0.9500 . ?
C01D C03N 1.395(7) . ?
C01E B03Z 1.522(9) . ?
C01F H01F 0.9500 . ?
C01F C028 1.383(7) . ?
C01F C02X 1.342(9) . ?
C11 C10 1.376(7) . ?
C01H C01P 1.451(7) . ?
C01H C01Y 1.387(8) . ?
C01H B039 1.457(9) . ?
C01I C03Q 1.377(8) . ?
C01J H01J 0.9500 . ?
C01J C02R 1.328(9) . ?
C01K C020 1.466(7) . ?
C01L C031 1.448(8) . ?
C01M C03B 1.384(7) . ?
C01N C02L 1.446(8) . ?
C01N B03E 1.490(7) . ?
C01O C032 1.440(9) . ?
C01O C04D 1.393(10) . ?
C01P C02E 1.355(9) . ?
C01Q H01Q 0.9500 . ?
C01Q C04P 1.441(10) . ?
C01R C01Y 1.437(7) . ?
C01R C029 1.372(9) . ?
C01R C02T 1.423(8) . ?
C01S C01T 1.472(8) . ?
C01S C03I 1.436(8) . ?
C01T C02M 1.346(7) . ?
C01U H01U 0.9500 . ?
C01V C02A 1.422(7) . ?
C01V C04H 1.392(8) . ?
C01W C02B 1.438(8) . ?
C01W C04S 1.364(7) . ?
C01X C02Q 1.396(9) . ?
C01Y C026 1.405(9) . ?
C01Z C02P 1.397(9) . ?
C020 H020 0.9500 . ?
C020 C022 1.382(7) . ?
C10 H10 0.9500 . ?
C10 C9 1.384(10) . ?
C022 H022 0.9500 . ?
C022 C03T 1.393(9) . ?
C023 C02A 1.407(8) . ?
C023 C03S 1.372(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.420(9) . ?
C5 C4 1.363(10) . ?
C025 H025 0.9500 . ?
C025 C048 1.312(8) . ?
C025 C04J 1.417(10) . ?
C026 H026 0.9500 . ?
C027 H027 0.9500 . ?
C027 C04U 1.403(10) . ?
C028 H028 0.9500 . ?
C028 C03I 1.348(7) . ?
C029 C048 1.409(7) . ?
C02A C03C 1.457(9) . ?
C02B C03P 1.389(7) . ?
C9 H9 0.9500 . ?
C9 C8 1.443(10) . ?
C6 C1 1.397(7) . ?
C6 C7 1.492(8) . ?
C02E H02E 0.9500 . ?
C1 C2 1.458(9) . ?
C02G H02G 0.9500 . ?
C02G C04G 1.381(10) . ?
C02H H02H 0.9500 . ?
C02H C03C 1.417(8) . ?
C02H C04N 1.383(7) . ?
C02J C02V 1.383(8) . ?
C02M H02M 0.9500 . ?
C02M C04R 1.388(7) . ?
C02N H02N 0.9500 . ?
C02N C02S 1.341(8) . ?
C02N C02Y 1.381(9) . ?
C19 C20 1.446(8) . ?
C19 C28 1.428(7) . ?
C02P H02P 0.9500 . ?
C02P C03R 1.392(8) . ?
C02Q H02Q 0.9500 . ?
C02Q C049 1.440(9) . ?
C02R H02R 0.9500 . ?
C02R C033 1.399(9) . ?
C02T H02T 0.9500 . ?
C02T C04J 1.325(8) . ?
C02U H02U 0.9500 . ?
C02U C04T 1.359(10) . ?
C02V H02V 0.9500 . ?
C02V C04M 1.335(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.400(7) . ?
C02X H02X 0.9500 . ?
C02Y H02Y 0.9500 . ?
C02Y C04G 1.345(8) . ?
C02Z H02Z 0.9500 . ?
C02Z C04R 1.304(9) . ?
C030 H030 0.9500 . ?
C030 C03A 1.448(9) . ?
C030 C03H 1.361(9) . ?
C031 H031 0.9500 . ?
C032 H032 0.9500 . ?
C032 C040 1.375(9) . ?
C033 H033 0.9500 . ?
C034 H034 0.9500 . ?
C034 C03Q 1.386(7) . ?
C034 C04D 1.398(9) . ?
C035 H035 0.9500 . ?
C035 C042 1.345(9) . ?
C035 C04U 1.341(8) . ?
C036 H036 0.9500 . ?
C036 C04Y 1.455(8) . ?
C037 C03G 1.412(7) . ?
C28 C23 1.427(7) . ?
C03B H03B 0.9500 . ?
C03B C03X 1.453(8) . ?
C03C C051 1.352(7) . ?
C03D H03D 0.9500 . ?
C03D C053 1.373(8) . ?
C03F C03T 1.419(8) . ?
C03F C04A 1.369(9) . ?
C03G H03G 0.9500 . ?
C03G C040 1.424(7) . ?
C03H H03H 0.9500 . ?
C03H C03O 1.392(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.455(9) . ?
C22 C21 1.333(8) . ?
C15 H15 0.9500 . ?
C15 C14 1.406(11) . ?
C15 C16 1.389(8) . ?
C23 C24 1.365(8) . ?
C03M H03M 0.9500 . ?
C03M C04T 1.403(8) . ?
C03N H03N 0.9500 . ?
C03N C056 1.397(9) . ?
C03O H03O 0.9500 . ?
C03P H03P 0.9500 . ?
C03P C04C 1.435(9) . ?
C03Q H03Q 0.9500 . ?
C03R H03R 0.9500 . ?
C03R C04L 1.337(8) . ?
C03S H03S 0.9500 . ?
C03S C04W 1.401(8) . ?
C03T H03T 0.9500 . ?
C14 H14 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.413(8) . ?
C03W H03W 0.9500 . ?
C03W C043 1.401(8) . ?
C03W C050 1.410(10) . ?
C03X H03X 0.9500 . ?
C03X C04B 1.293(9) . ?
C03Y H03Y 0.9500 . ?
C03Y C04C 1.351(10) . ?
C040 H040 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.440(9) . ?
C042 H042 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.409(11) . ?
C21 H21 0.9500 . ?
C046 H046 0.9500 . ?
C046 C055 1.421(8) . ?
C047 H047 0.9500 . ?
C047 C052 1.382(7) . ?
C048 H048 0.9500 . ?
C049 H049 0.9500 . ?
C049 C04P 1.386(8) . ?
C04A H04A 0.9500 . ?
C04A C052 1.408(9) . ?
C04B H04B 0.9500 . ?
C04C H04C 0.9500 . ?
C04D H04D 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.350(7) . ?
C2 H2 0.9500 . ?
C04G H04G 0.9500 . ?
C04H H04H 0.9500 . ?
C04H C04N 1.430(9) . ?
C04J H04J 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.382(8) . ?
C04L H04L 0.9500 . ?
C04M H04M 0.9500 . ?
C04M C04Z 1.383(10) . ?
C04N H04N 0.9500 . ?
C04P H04P 0.9500 . ?
C16 H16 0.9500 . ?
C04R H04R 0.9500 . ?
C04S C04V 1.428(9) . ?
C04T H04T 0.9500 . ?
C04U H04U 0.9500 . ?
C04V H04V 0.9500 . ?
C04V C053 1.407(10) . ?
C04W H04W 0.9500 . ?
C04W C051 1.367(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.369(10) . ?
C04Y H04Y 0.9500 . ?
C04Y C056 1.363(10) . ?
C04Z H04Z 0.9500 . ?
C050 H050 0.9500 . ?
C050 C055 1.406(11) . ?
C051 H051 0.9500 . ?
C052 H052 0.9500 . ?
C053 H053 0.9500 . ?
C25 H25 0.9500 . ?
C055 H055 0.9500 . ?
C056 H056 0.9500 . ?

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
C007 N001 C01T 121.6(5) . . ?
C007 N001 B04I 117.9(4) . . ?
C01T N001 B04I 120.6(5) . . ?
C1 N1 C27 126.2(4) . . ?
C1 N1 B1 118.0(4) . . ?
B1 N1 C27 115.7(5) . . ?
C01Z N003 C01I 123.7(5) . . ?
C01Z N003 B02I 119.2(4) . . ?
B02I N003 C01I 116.7(4) . . ?
C00N N004 C00W 123.4(5) . . ?
B03E N004 C00N 115.9(5) . . ?
B03E N004 C00W 120.6(4) . . ?
C015 C005 C010 117.3(4) . . ?
C01J C005 C010 117.4(5) . . ?
C01J C005 C015 125.3(5) . . ?
N009 C006 C015 120.1(5) . . ?
C027 C006 N009 124.0(5) . . ?
C027 C006 C015 115.6(6) . . ?
N001 C007 C00X 122.3(4) . . ?
N001 C007 C03A 119.3(5) . . ?
C00X C007 C03A 118.2(5) . . ?
C11 C12 B1 117.1(5) . . ?
C7 C12 C11 124.0(5) . . ?
C7 C12 B1 118.8(5) . . ?
C006 N009 B02I 120.5(4) . . ?
C037 N009 C006 121.2(4) . . ?
C037 N009 B02I 118.3(5) . . ?
C28 C27 N1 118.9(4) . . ?
C26 C27 N1 122.8(5) . . ?
C26 C27 C28 118.3(5) . . ?
B039 N00B C02J 119.5(5) . . ?
C04S N00B C02J 123.1(5) . . ?
C04S N00B B039 117.4(4) . . ?
B1 N2 C18 119.6(4) . . ?
C19 N2 C18 121.6(4) . . ?
C19 N2 B1 118.7(4) . . ?
C00V N00D B03Z 116.8(5) . . ?
C01V N00D C00V 124.1(5) . . ?
C01V N00D B03Z 119.0(4) . . ?
C018 C00E C01L 124.7(5) . . ?
C018 C00E C01N 122.0(5) . . ?
C01N C00E C01L 113.2(4) . . ?
C18 C13 C11 123.0(5) . . ?
C18 C13 C14 116.6(6) . . ?
C14 C13 C11 120.4(5) . . ?
C01O C00G C01I 118.2(6) . . ?
C01O C00G C037 122.3(5) . . ?
C037 C00G C01I 119.1(5) . . ?
C02B N00H C029 123.5(4) . . ?
C02B N00H B039 118.7(5) . . ?
B039 N00H C029 117.8(5) . . ?
C01A C00I C00O 121.2(4) . . ?
C01A C00I C01Z 119.9(5) . . ?
C01Z C00I C00O 118.8(5) . . ?
C012 C00J C01P 116.0(5) . . ?
C012 C00J C02J 120.3(6) . . ?
C02J C00J C01P 123.7(4) . . ?
C01S C00K C02X 120.8(5) . . ?
C01S C00K C02Z 116.2(5) . . ?
C02Z C00K C02X 122.9(5) . . ?
C01D N00L C023 122.6(4) . . ?
C01D N00L B03Z 118.9(5) . . ?
C023 N00L B03Z 118.3(5) . . ?
C01M C00M C01X 122.9(5) . . ?
C01Q C00M C01M 118.7(5) . . ?
C01Q C00M C01X 118.1(5) . . ?
C00R C00N N004 117.6(5) . . ?
C047 C00N N004 124.0(5) . . ?
C047 C00N C00R 118.4(4) . . ?
C010 C00O C00I 115.8(4) . . ?
C033 C00O C00I 124.0(5) . . ?
C033 C00O C010 120.0(5) . . ?
C01X N00P C03I 125.0(5) . . ?
C01X N00P B04I 116.5(4) . . ?
C03I N00P B04I 118.4(5) . . ?
C02G C00Q C02L 120.8(5) . . ?
C02S C00Q C02G 116.5(6) . . ?
C02S C00Q C02L 122.6(5) . . ?
C01K C00R C00N 120.4(4) . . ?
C03F C00R C00N 119.6(5) . . ?
C03F C00R C01K 119.9(5) . . ?
C017 C00S C01M 122.8(4) . . ?
C017 C00S B04I 120.3(5) . . ?
C01M C00S B04I 116.9(5) . . ?
C01U C00T H00T 119.6 . . ?
C01U C00T C031 120.8(6) . . ?
C031 C00T H00T 119.6 . . ?
C01E C00U C02U 115.7(5) . . ?
C01E C00U C043 122.1(5) . . ?
C043 C00U C02U 122.2(5) . . ?
N00D C00V C043 119.1(5) . . ?
C046 C00V N00D 119.3(5) . . ?
C046 C00V C043 120.9(5) . . ?
C00Y C00W N004 122.3(4) . . ?
C01L C00W N004 119.5(5) . . ?
C01L C00W C00Y 117.8(5) . . ?
C007 C00X H00X 119.8 . . ?
C03O C00X C007 120.4(5) . . ?
C03O C00X H00X 119.8 . . ?
C00W C00Y H00Y 120.5 . . ?
C00W C00Y C01U 119.0(5) . . ?
C01U C00Y H00Y 120.5 . . ?
C01C C00Z H00Z 120.7 . . ?
C01C C00Z C02L 118.5(6) . . ?
C02L C00Z H00Z 120.7 . . ?
C005 C010 B02I 120.1(4) . . ?
C00O C010 C005 119.1(4) . . ?
C00O C010 B02I 120.4(5) . . ?
C013 C011 C01D 123.3(5) . . ?
C036 C011 C013 121.4(6) . . ?
C036 C011 C01D 114.8(5) . . ?
C00J C012 H012 119.4 . . ?
C00J C012 C04Z 121.2(6) . . ?
C04Z C012 H012 119.4 . . ?
C01E C013 C011 118.6(5) . . ?
C01E C013 C03M 119.3(5) . . ?
C03M C013 C011 122.1(5) . . ?
C01K N014 C02S 123.0(5) . . ?
C01K N014 B03E 116.0(5) . . ?
B03E N014 C02S 120.9(4) . . ?
C006 C015 C005 122.8(5) . . ?
C042 C015 C005 119.6(4) . . ?
C042 C015 C006 117.6(5) . . ?
C01W C016 C03Y 119.3(6) . . ?
C03D C016 C01W 118.5(5) . . ?
C03D C016 C03Y 122.1(6) . . ?
C00S C017 C03A 117.8(4) . . ?
C00S C017 C04B 115.4(5) . . ?
C03A C017 C04B 126.5(5) . . ?
C00E C018 H018 119.8 . . ?
C00E C018 C01C 120.5(6) . . ?
C01C C018 H018 119.8 . . ?
C026 C019 H019 120.4 . . ?
C026 C019 C02E 119.2(7) . . ?
C02E C019 H019 120.4 . . ?
C00I C01A H01A 120.3 . . ?
C00I C01A C04L 119.4(5) . . ?
C04L C01A H01A 120.3 . . ?
C13 C18 N2 118.5(5) . . ?
C13 C18 C17 121.5(5) . . ?
C17 C18 N2 119.0(4) . . ?
C00Z C01C H01C 119.1 . . ?
C018 C01C C00Z 121.8(5) . . ?
C018 C01C H01C 119.1 . . ?
N00L C01D C011 118.3(4) . . ?
C03N C01D N00L 120.2(5) . . ?
C03N C01D C011 121.0(5) . . ?
C00U C01E C013 124.0(5) . . ?
C00U C01E B03Z 116.5(5) . . ?
C013 C01E B03Z 119.5(4) . . ?
C028 C01F H01F 118.8 . . ?
C02X C01F H01F 118.8 . . ?
C02X C01F C028 122.4(6) . . ?
C12 C11 C13 121.2(4) . . ?
C12 C11 C10 117.6(6) . . ?
C10 C11 C13 121.1(5) . . ?
C01P C01H B039 119.2(5) . . ?
C01Y C01H C01P 119.5(6) . . ?
C01Y C01H B039 121.1(5) . . ?
C00G C01I N003 117.3(5) . . ?
C03Q C01I N003 123.2(5) . . ?
C03Q C01I C00G 118.8(5) . . ?
C005 C01J H01J 119.4 . . ?
C02R C01J C005 121.2(6) . . ?
C02R C01J H01J 119.4 . . ?
C00R C01K C020 119.6(5) . . ?
N014 C01K C00R 117.5(5) . . ?
N014 C01K C020 123.0(5) . . ?
C00W C01L C00E 123.6(5) . . ?
C00W C01L C031 119.4(5) . . ?
C031 C01L C00E 116.9(4) . . ?
C00M C01M C00S 119.2(4) . . ?
C03B C01M C00M 124.4(5) . . ?
C03B C01M C00S 116.3(5) . . ?
C00E C01N C02L 117.5(4) . . ?
C00E C01N B03E 122.2(5) . . ?
C02L C01N B03E 119.7(5) . . ?
C00G C01O C032 118.0(6) . . ?
C04D C01O C00G 122.2(6) . . ?
C04D C01O C032 119.7(5) . . ?
C01H C01P C00J 114.9(5) . . ?
C02E C01P C00J 123.4(5) . . ?
C02E C01P C01H 121.5(6) . . ?
C00M C01Q H01Q 118.8 . . ?
C00M C01Q C04P 122.4(5) . . ?
C04P C01Q H01Q 118.8 . . ?
C029 C01R C01Y 120.4(5) . . ?
C029 C01R C02T 118.2(5) . . ?
C02T C01R C01Y 121.1(6) . . ?
C00K C01S C01T 120.1(5) . . ?
C00K C01S C03I 118.5(5) . . ?
C03I C01S C01T 121.3(4) . . ?
N001 C01T C01S 115.6(4) . . ?
C02M C01T N001 127.9(5) . . ?
C02M C01T C01S 116.5(5) . . ?
C00T C01U C00Y 122.0(6) . . ?
C00T C01U H01U 119.0 . . ?
C00Y C01U H01U 119.0 . . ?
C02A C01V N00D 118.3(5) . . ?
C04H C01V N00D 123.6(4) . . ?
C04H C01V C02A 118.0(5) . . ?
C016 C01W C02B 118.9(5) . . ?
C04S C01W C016 120.1(5) . . ?
C04S C01W C02B 120.9(6) . . ?
C00M C01X N00P 121.0(5) . . ?
C02Q C01X C00M 119.5(5) . . ?
C02Q C01X N00P 119.5(4) . . ?
C01H C01Y C01R 118.5(6) . . ?
C01H C01Y C026 116.2(5) . . ?
C026 C01Y C01R 125.1(6) . . ?
N003 C01Z C00I 122.9(5) . . ?
N003 C01Z C02P 120.7(4) . . ?
C02P C01Z C00I 115.5(5) . . ?
C01K C020 H020 121.9 . . ?
C022 C020 C01K 116.2(5) . . ?
C022 C020 H020 121.9 . . ?
C11 C10 H10 119.2 . . ?
C11 C10 C9 121.6(6) . . ?
C9 C10 H10 119.2 . . ?
C020 C022 H022 117.7 . . ?
C020 C022 C03T 124.6(5) . . ?
C03T C022 H022 117.7 . . ?
C02A C023 N00L 114.8(4) . . ?
C03S C023 N00L 122.7(5) . . ?
C03S C023 C02A 122.1(5) . . ?
C6 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C4 C5 C6 123.4(6) . . ?
C048 C025 H025 120.4 . . ?
C048 C025 C04J 119.2(5) . . ?
C04J C025 H025 120.4 . . ?
C019 C026 C01Y 125.0(7) . . ?
C019 C026 H026 117.5 . . ?
C01Y C026 H026 117.5 . . ?
C006 C027 H027 118.8 . . ?
C04U C027 C006 122.3(5) . . ?
C04U C027 H027 118.9 . . ?
C01F C028 H028 117.8 . . ?
C03I C028 C01F 124.4(6) . . ?
C03I C028 H028 117.8 . . ?
C01R C029 N00H 121.7(4) . . ?
C01R C029 C048 117.3(5) . . ?
C048 C029 N00H 120.7(5) . . ?
C01V C02A C03C 121.7(5) . . ?
C023 C02A C01V 123.2(5) . . ?
C023 C02A C03C 114.7(4) . . ?
N00H C02B C01W 116.7(4) . . ?
C03P C02B N00H 124.1(5) . . ?
C03P C02B C01W 119.2(6) . . ?
C10 C9 H9 121.3 . . ?
C10 C9 C8 117.4(5) . . ?
C8 C9 H9 121.3 . . ?
C5 C6 C7 123.6(5) . . ?
C1 C6 C5 117.5(5) . . ?
C1 C6 C7 119.0(6) . . ?
C019 C02E H02E 120.8 . . ?
C01P C02E C019 118.4(5) . . ?
C01P C02E H02E 120.8 . . ?
N1 C1 C2 115.5(5) . . ?
C6 C1 N1 123.1(5) . . ?
C6 C1 C2 120.7(6) . . ?
C00Q C02G H02G 119.1 . . ?
C04G C02G C00Q 121.8(5) . . ?
C04G C02G H02G 119.1 . . ?
C03C C02H H02H 117.8 . . ?
C04N C02H H02H 117.8 . . ?
C04N C02H C03C 124.4(6) . . ?
N003 B02I N009 120.8(4) . . ?
N003 B02I C010 120.2(5) . . ?
N009 B02I C010 118.9(5) . . ?
C00J C02J N00B 119.3(5) . . ?
C00J C02J C02V 116.1(5) . . ?
C02V C02J N00B 124.3(6) . . ?
N1 B1 C12 119.7(5) . . ?
N1 B1 N2 121.0(4) . . ?
N2 B1 C12 119.4(5) . . ?
C00Z C02L C00Q 122.9(5) . . ?
C00Z C02L C01N 119.5(5) . . ?
C01N C02L C00Q 117.6(4) . . ?
C01T C02M H02M 118.2 . . ?
C01T C02M C04R 123.7(5) . . ?
C04R C02M H02M 118.1 . . ?
C02S C02N H02N 120.9 . . ?
C02S C02N C02Y 118.1(5) . . ?
C02Y C02N H02N 120.9 . . ?
N2 C19 C20 124.6(4) . . ?
N2 C19 C28 115.9(5) . . ?
C28 C19 C20 119.4(4) . . ?
C01Z C02P H02P 119.5 . . ?
C03R C02P C01Z 120.9(5) . . ?
C03R C02P H02P 119.6 . . ?
C01X C02Q H02Q 118.5 . . ?
C01X C02Q C049 122.9(5) . . ?
C049 C02Q H02Q 118.5 . . ?
C01J C02R H02R 118.3 . . ?
C01J C02R C033 123.5(5) . . ?
C033 C02R H02R 118.3 . . ?
C00Q C02S N014 118.3(5) . . ?
C02N C02S C00Q 123.4(6) . . ?
C02N C02S N014 118.3(4) . . ?
C01R C02T H02T 119.3 . . ?
C04J C02T C01R 121.3(7) . . ?
C04J C02T H02T 119.3 . . ?
C00U C02U H02U 119.9 . . ?
C04T C02U C00U 120.2(5) . . ?
C04T C02U H02U 119.9 . . ?
C02J C02V H02V 117.6 . . ?
C04M C02V C02J 124.8(6) . . ?
C04M C02V H02V 117.6 . . ?
C19 C20 H20 121.4 . . ?
C21 C20 C19 117.3(5) . . ?
C21 C20 H20 121.4 . . ?
C00K C02X H02X 122.3 . . ?
C01F C02X C00K 115.3(5) . . ?
C01F C02X H02X 122.3 . . ?
C02N C02Y H02Y 118.9 . . ?
C04G C02Y C02N 122.2(7) . . ?
C04G C02Y H02Y 118.9 . . ?
C00K C02Z H02Z 119.1 . . ?
C04R C02Z C00K 121.8(5) . . ?
C04R C02Z H02Z 119.1 . . ?
C03A C030 H030 118.5 . . ?
C03H C030 H030 118.5 . . ?
C03H C030 C03A 123.0(5) . . ?
C00T C031 C01L 120.1(5) . . ?
C00T C031 H031 119.9 . . ?
C01L C031 H031 120.0 . . ?
C01O C032 H032 120.3 . . ?
C040 C032 C01O 119.5(5) . . ?
C040 C032 H032 120.3 . . ?
C00O C033 C02R 118.2(5) . . ?
C00O C033 H033 120.9 . . ?
C02R C033 H033 120.9 . . ?
C03Q C034 H034 120.0 . . ?
C03Q C034 C04D 120.0(6) . . ?
C04D C034 H034 120.0 . . ?
C042 C035 H035 121.0 . . ?
C042 C035 C04U 118.0(7) . . ?
C04U C035 H035 121.0 . . ?
C011 C036 H036 117.6 . . ?
C011 C036 C04Y 124.9(6) . . ?
C04Y C036 H036 117.6 . . ?
N009 C037 C00G 119.6(5) . . ?
N009 C037 C03G 124.0(5) . . ?
C03G C037 C00G 115.8(5) . . ?
C27 C28 C19 122.0(4) . . ?
C27 C28 C23 118.2(5) . . ?
C23 C28 C19 119.7(5) . . ?
N00B B039 C01H 122.2(5) . . ?
N00H B039 N00B 119.4(6) . . ?
N00H B039 C01H 118.4(5) . . ?
C017 C03A C007 122.1(5) . . ?
C017 C03A C030 121.1(5) . . ?
C030 C03A C007 116.8(5) . . ?
C01M C03B H03B 119.9 . . ?
C01M C03B C03X 120.2(5) . . ?
C03X C03B H03B 119.9 . . ?
C02H C03C C02A 114.2(5) . . ?
C051 C03C C02A 123.2(6) . . ?
C051 C03C C02H 122.5(6) . . ?
C016 C03D H03D 119.9 . . ?
C053 C03D C016 120.1(6) . . ?
C053 C03D H03D 119.9 . . ?
N004 B03E N014 122.5(4) . . ?
N004 B03E C01N 119.7(5) . . ?
N014 B03E C01N 117.9(5) . . ?
C00R C03F C03T 120.4(5) . . ?
C04A C03F C00R 120.1(5) . . ?
C04A C03F C03T 119.3(5) . . ?
C037 C03G H03G 119.9 . . ?
C037 C03G C040 120.2(5) . . ?
C040 C03G H03G 119.9 . . ?
C030 C03H H03H 120.0 . . ?
C030 C03H C03O 120.1(6) . . ?
C03O C03H H03H 120.0 . . ?
N00P C03I C01S 117.7(4) . . ?
C028 C03I N00P 126.0(5) . . ?
C028 C03I C01S 116.2(5) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.4(5) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C16 C15 C14 119.0(6) . . ?
C28 C23 C22 118.5(5) . . ?
C24 C23 C28 121.4(6) . . ?
C24 C23 C22 120.2(5) . . ?
C013 C03M H03M 121.8 . . ?
C04T C03M C013 116.3(6) . . ?
C04T C03M H03M 121.8 . . ?
C01D C03N H03N 120.3 . . ?
C056 C03N C01D 119.4(5) . . ?
C056 C03N H03N 120.3 . . ?
C00X C03O C03H 121.3(6) . . ?
C00X C03O H03O 119.3 . . ?
C03H C03O H03O 119.4 . . ?
C02B C03P H03P 119.9 . . ?
C02B C03P C04C 120.2(6) . . ?
C04C C03P H03P 119.9 . . ?
C01I C03Q C034 122.1(6) . . ?
C01I C03Q H03Q 118.9 . . ?
C034 C03Q H03Q 119.0 . . ?
C02P C03R H03R 118.1 . . ?
C04L C03R C02P 123.8(7) . . ?
C04L C03R H03R 118.1 . . ?
C023 C03S H03S 120.3 . . ?
C023 C03S C04W 119.5(5) . . ?
C04W C03S H03S 120.2 . . ?
C022 C03T C03F 117.6(5) . . ?
C022 C03T H03T 121.2 . . ?
C03F C03T H03T 121.2 . . ?
C13 C14 C15 121.8(5) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C27 C26 H26 119.8 . . ?
C27 C26 C25 120.5(6) . . ?
C25 C26 H26 119.8 . . ?
C043 C03W H03W 118.1 . . ?
C043 C03W C050 123.8(7) . . ?
C050 C03W H03W 118.1 . . ?
C03B C03X H03X 120.2 . . ?
C04B C03X C03B 119.6(5) . . ?
C04B C03X H03X 120.2 . . ?
C016 C03Y H03Y 119.7 . . ?
C04C C03Y C016 120.6(6) . . ?
C04C C03Y H03Y 119.7 . . ?
N00D B03Z N00L 117.7(5) . . ?
N00D B03Z C01E 123.4(4) . . ?
N00L B03Z C01E 118.7(5) . . ?
C032 C040 C03G 121.2(5) . . ?
C032 C040 H040 119.4 . . ?
C03G C040 H040 119.4 . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.3(7) . . ?
C3 C4 H4 120.4 . . ?
C015 C042 H042 117.6 . . ?
C035 C042 C015 124.8(5) . . ?
C035 C042 H042 117.6 . . ?
C00U C043 C00V 121.6(5) . . ?
C03W C043 C00U 124.7(6) . . ?
C03W C043 C00V 113.6(6) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.3(6) . . ?
C2 C3 H3 120.3 . . ?
C20 C21 H21 117.5 . . ?
C22 C21 C20 125.0(6) . . ?
C22 C21 H21 117.5 . . ?
C00V C046 H046 118.9 . . ?
C00V C046 C055 122.1(6) . . ?
C055 C046 H046 118.9 . . ?
C00N C047 H047 120.2 . . ?
C052 C047 C00N 119.5(5) . . ?
C052 C047 H047 120.2 . . ?
C025 C048 C029 123.2(6) . . ?
C025 C048 H048 118.4 . . ?
C029 C048 H048 118.4 . . ?
C02Q C049 H049 121.3 . . ?
C04P C049 C02Q 117.5(6) . . ?
C04P C049 H049 121.3 . . ?
C03F C04A H04A 120.1 . . ?
C03F C04A C052 119.7(5) . . ?
C052 C04A H04A 120.1 . . ?
C017 C04B H04B 117.6 . . ?
C03X C04B C017 124.9(6) . . ?
C03X C04B H04B 117.6 . . ?
C03P C04C H04C 119.6 . . ?
C03Y C04C C03P 120.9(5) . . ?
C03Y C04C H04C 119.6 . . ?
C01O C04D C034 118.1(5) . . ?
C01O C04D H04D 120.9 . . ?
C034 C04D H04D 120.9 . . ?
C9 C8 H8 120.1 . . ?
C7 C8 C9 119.8(6) . . ?
C7 C8 H8 120.1 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(6) . . ?
C3 C2 H2 120.6 . . ?
C02G C04G H04G 121.2 . . ?
C02Y C04G C02G 117.5(7) . . ?
C02Y C04G H04G 121.2 . . ?
C01V C04H H04H 119.8 . . ?
C01V C04H C04N 120.4(5) . . ?
C04N C04H H04H 119.8 . . ?
N001 B04I N00P 118.3(4) . . ?
N001 B04I C00S 119.1(5) . . ?
N00P B04I C00S 122.3(5) . . ?
C025 C04J H04J 120.3 . . ?
C02T C04J C025 119.4(6) . . ?
C02T C04J H04J 120.3 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.1(5) . . ?
C16 C17 H17 119.9 . . ?
C01A C04L H04L 120.7 . . ?
C03R C04L C01A 118.5(6) . . ?
C03R C04L H04L 120.8 . . ?
C02V C04M H04M 120.9 . . ?
C02V C04M C04Z 118.2(6) . . ?
C04Z C04M H04M 120.9 . . ?
C02H C04N C04H 118.6(5) . . ?
C02H C04N H04N 120.7 . . ?
C04H C04N H04N 120.7 . . ?
C12 C7 C6 120.7(5) . . ?
C12 C7 C8 119.1(6) . . ?
C8 C7 C6 120.2(6) . . ?
C01Q C04P H04P 120.2 . . ?
C049 C04P C01Q 119.6(6) . . ?
C049 C04P H04P 120.2 . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.0(6) . . ?
C17 C16 H16 120.5 . . ?
C02M C04R H04R 119.8 . . ?
C02Z C04R C02M 120.4(5) . . ?
C02Z C04R H04R 119.8 . . ?
N00B C04S C04V 119.8(5) . . ?
C01W C04S N00B 119.8(5) . . ?
C01W C04S C04V 120.3(6) . . ?
C02U C04T C03M 124.0(6) . . ?
C02U C04T H04T 118.0 . . ?
C03M C04T H04T 118.0 . . ?
C027 C04U H04U 120.1 . . ?
C035 C04U C027 119.8(6) . . ?
C035 C04U H04U 120.1 . . ?
C04S C04V H04V 121.4 . . ?
C053 C04V C04S 117.2(5) . . ?
C053 C04V H04V 121.4 . . ?
C03S C04W H04W 119.3 . . ?
C051 C04W C03S 121.4(5) . . ?
C051 C04W H04W 119.3 . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 119.0(5) . . ?
C25 C24 H24 120.5 . . ?
C036 C04Y H04Y 122.1 . . ?
C056 C04Y C036 115.8(6) . . ?
C056 C04Y H04Y 122.1 . . ?
C012 C04Z H04Z 120.9 . . ?
C04M C04Z C012 118.1(5) . . ?
C04M C04Z H04Z 120.9 . . ?
C03W C050 H050 119.2 . . ?
C055 C050 C03W 121.6(6) . . ?
C055 C050 H050 119.2 . . ?
C03C C051 C04W 118.9(6) . . ?
C03C C051 H051 120.5 . . ?
C04W C051 H051 120.5 . . ?
C047 C052 C04A 121.0(6) . . ?
C047 C052 H052 119.5 . . ?
C04A C052 H052 119.5 . . ?
C03D C053 C04V 121.7(6) . . ?
C03D C053 H053 119.1 . . ?
C04V C053 H053 119.1 . . ?
C26 C25 H25 119.6 . . ?
C24 C25 C26 120.7(5) . . ?
C24 C25 H25 119.6 . . ?
C046 C055 H055 121.6 . . ?
C050 C055 C046 116.8(7) . . ?
C050 C055 H055 121.6 . . ?
C03N C056 H056 118.6 . . ?
C04Y C056 C03N 122.8(5) . . ?
C04Y C056 H056 118.6 . . ?

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
N001 C007 C00X C03O 178.3(4) . . . . ?
N001 C007 C03A C017 1.1(7) . . . . ?
N001 C007 C03A C030 -177.8(4) . . . . ?
N001 C01T C02M C04R -176.1(6) . . . . ?
N1 C27 C28 C19 -10.9(7) . . . . ?
N1 C27 C28 C23 165.6(4) . . . . ?
N1 C27 C26 C25 -170.9(5) . . . . ?
N1 C1 C2 C3 176.2(5) . . . . ?
N003 C01I C03Q C034 -169.1(5) . . . . ?
N003 C01Z C02P C03R 176.1(5) . . . . ?
N004 C00N C00R C01K 17.0(8) . . . . ?
N004 C00N C00R C03F -164.5(5) . . . . ?
N004 C00N C047 C052 171.5(6) . . . . ?
N004 C00W C00Y C01U 177.2(4) . . . . ?
N004 C00W C01L C00E 6.7(7) . . . . ?
N004 C00W C01L C031 -176.4(4) . . . . ?
C005 C010 B02I N003 -172.3(4) . . . . ?
C005 C010 B02I N009 4.1(7) . . . . ?
C005 C015 C042 C035 -176.8(7) . . . . ?
C005 C01J C02R C033 9.7(10) . . . . ?
C006 N009 B02I N003 171.5(5) . . . . ?
C006 N009 B02I C010 -4.9(7) . . . . ?
C006 N009 C037 C00G -160.4(5) . . . . ?
C006 N009 C037 C03G 28.5(7) . . . . ?
C006 C015 C042 C035 3.4(10) . . . . ?
C006 C027 C04U C035 7.0(12) . . . . ?
C007 N001 C01T C01S -152.3(5) . . . . ?
C007 N001 C01T C02M 27.2(8) . . . . ?
C007 N001 B04I N00P 165.4(4) . . . . ?
C007 N001 B04I C00S -20.8(7) . . . . ?
C007 C00X C03O C03H -1.9(8) . . . . ?
C12 C11 C10 C9 1.3(8) . . . . ?
N009 C006 C015 C005 -4.6(8) . . . . ?
N009 C006 C015 C042 175.1(5) . . . . ?
N009 C006 C027 C04U 179.9(6) . . . . ?
N009 C037 C03G C040 -172.0(5) . . . . ?
C27 N1 C1 C6 -172.7(4) . . . . ?
C27 N1 C1 C2 16.6(7) . . . . ?
C27 N1 B1 C12 170.6(4) . . . . ?
C27 N1 B1 N2 -11.7(6) . . . . ?
C27 C28 C23 C22 -168.6(5) . . . . ?
C27 C28 C23 C24 11.1(8) . . . . ?
C27 C26 C25 C24 0.1(9) . . . . ?
N00B C02J C02V C04M 176.5(6) . . . . ?
N00B C04S C04V C053 174.5(5) . . . . ?
N2 C18 C17 C16 178.5(5) . . . . ?
N2 C19 C20 C21 -173.5(4) . . . . ?
N2 C19 C28 C27 -14.9(7) . . . . ?
N2 C19 C28 C23 168.7(4) . . . . ?
N00D C00V C043 C00U 5.6(7) . . . . ?
N00D C00V C043 C03W -176.9(4) . . . . ?
N00D C00V C046 C055 179.7(5) . . . . ?
N00D C01V C02A C023 8.9(7) . . . . ?
N00D C01V C02A C03C -163.8(4) . . . . ?
N00D C01V C04H C04N 169.9(5) . . . . ?
C00E C018 C01C C00Z 4.9(8) . . . . ?
C00E C01L C031 C00T 172.2(5) . . . . ?
C00E C01N C02L C00Q 178.6(4) . . . . ?
C00E C01N C02L C00Z -2.0(7) . . . . ?
C00E C01N B03E N004 -11.7(7) . . . . ?
C00E C01N B03E N014 167.9(5) . . . . ?
C13 C18 C17 C16 9.7(8) . . . . ?
C13 C11 C10 C9 177.1(5) . . . . ?
C00G C01I C03Q C034 1.2(8) . . . . ?
C00G C01O C032 C040 1.6(9) . . . . ?
C00G C01O C04D C034 5.2(9) . . . . ?
C00G C037 C03G C040 16.7(7) . . . . ?
N00H C029 C048 C025 178.3(5) . . . . ?
N00H C02B C03P C04C 173.4(5) . . . . ?
C00I C00O C010 C005 -175.7(4) . . . . ?
C00I C00O C010 B02I 11.7(7) . . . . ?
C00I C00O C033 C02R 174.3(5) . . . . ?
C00I C01A C04L C03R -7.8(11) . . . . ?
C00I C01Z C02P C03R 6.5(8) . . . . ?
C00J C012 C04Z C04M 6.2(9) . . . . ?
C00J C01P C02E C019 -177.9(5) . . . . ?
C00J C02J C02V C04M -10.7(9) . . . . ?
C00K C01S C01T N001 168.1(5) . . . . ?
C00K C01S C01T C02M -11.4(8) . . . . ?
C00K C01S C03I N00P 165.8(5) . . . . ?
C00K C01S C03I C028 -18.2(8) . . . . ?
C00K C02Z C04R C02M -5.6(10) . . . . ?
N00L C01D C03N C056 179.2(4) . . . . ?
N00L C023 C02A C01V 17.7(7) . . . . ?
N00L C023 C02A C03C -169.1(4) . . . . ?
N00L C023 C03S C04W 168.6(4) . . . . ?
C00M C01M C03B C03X 175.1(5) . . . . ?
C00M C01Q C04P C049 1.2(9) . . . . ?
C00M C01X C02Q C049 1.8(9) . . . . ?
C00N N004 C00W C00Y -14.1(7) . . . . ?
C00N N004 C00W C01L 173.5(5) . . . . ?
C00N N004 B03E N014 9.4(7) . . . . ?
C00N N004 B03E C01N -171.0(5) . . . . ?
C00N C00R C01K N014 12.2(8) . . . . ?
C00N C00R C01K C020 -167.8(5) . . . . ?
C00N C00R C03F C03T 172.7(6) . . . . ?
C00N C00R C03F C04A -12.3(9) . . . . ?
C00N C047 C052 C04A -1.7(10) . . . . ?
C00O C00I C01A C04L -166.4(6) . . . . ?
C00O C00I C01Z N003 -2.1(7) . . . . ?
C00O C00I C01Z C02P 167.3(5) . . . . ?
C00O C010 B02I N003 0.3(7) . . . . ?
C00O C010 B02I N009 176.6(4) . . . . ?
N00P C01X C02Q C049 -175.8(5) . . . . ?
C00Q C02G C04G C02Y -4.5(10) . . . . ?
C00R C00N C047 C052 -8.4(9) . . . . ?
C00R C01K C020 C022 -6.8(8) . . . . ?
C00R C03F C03T C022 -3.1(10) . . . . ?
C00R C03F C04A C052 2.1(10) . . . . ?
C00S C017 C03A C007 -12.4(7) . . . . ?
C00S C017 C03A C030 166.5(5) . . . . ?
C00S C017 C04B C03X 6.6(8) . . . . ?
C00S C01M C03B C03X -1.0(7) . . . . ?
C00U C01E B03Z N00D 1.8(7) . . . . ?
C00U C01E B03Z N00L 177.0(4) . . . . ?
C00U C02U C04T C03M -6.6(10) . . . . ?
C00V N00D C01V C02A 159.0(4) . . . . ?
C00V N00D C01V C04H -24.8(7) . . . . ?
C00V N00D B03Z N00L -171.9(4) . . . . ?
C00V N00D B03Z C01E 3.3(6) . . . . ?
C00V C046 C055 C050 3.2(8) . . . . ?
C00W N004 C00N C00R 150.0(5) . . . . ?
C00W N004 C00N C047 -29.9(8) . . . . ?
C00W N004 B03E N014 -167.9(4) . . . . ?
C00W N004 B03E C01N 11.7(7) . . . . ?
C00W C00Y C01U C00T 3.5(8) . . . . ?
C00W C01L C031 C00T -4.9(7) . . . . ?
C00X C007 C03A C017 175.2(4) . . . . ?
C00X C007 C03A C030 -3.7(7) . . . . ?
C00Y C00W C01L C00E -166.1(4) . . . . ?
C00Y C00W C01L C031 10.8(6) . . . . ?
C010 C005 C015 C006 3.8(8) . . . . ?
C010 C005 C015 C042 -176.0(5) . . . . ?
C010 C005 C01J C02R -10.1(8) . . . . ?
C010 C00O C033 C02R -0.2(8) . . . . ?
C011 C013 C01E C00U 173.7(4) . . . . ?
C011 C013 C01E B03Z -5.1(6) . . . . ?
C011 C013 C03M C04T -173.6(5) . . . . ?
C011 C01D C03N C056 -8.9(7) . . . . ?
C011 C036 C04Y C056 -7.4(8) . . . . ?
C012 C00J C01P C01H 178.0(5) . . . . ?
C012 C00J C01P C02E 2.3(7) . . . . ?
C012 C00J C02J N00B -174.1(5) . . . . ?
C012 C00J C02J C02V 12.7(7) . . . . ?
C013 C011 C01D N00L 10.0(6) . . . . ?
C013 C011 C01D C03N -162.1(4) . . . . ?
C013 C011 C036 C04Y 170.4(5) . . . . ?
C013 C01E B03Z N00D -179.3(4) . . . . ?
C013 C01E B03Z N00L -4.2(6) . . . . ?
C013 C03M C04T C02U 0.4(9) . . . . ?
N014 C01K C020 C022 173.2(5) . . . . ?
C015 C005 C010 C00O -176.1(4) . . . . ?
C015 C005 C010 B02I -3.4(7) . . . . ?
C015 C005 C01J C02R 171.9(6) . . . . ?
C015 C006 N009 B02I 5.1(8) . . . . ?
C015 C006 N009 C037 -174.2(5) . . . . ?
C015 C006 C027 C04U 5.9(10) . . . . ?
C016 C01W C02B N00H -167.1(4) . . . . ?
C016 C01W C02B C03P 10.5(7) . . . . ?
C016 C01W C04S N00B -167.9(5) . . . . ?
C016 C01W C04S C04V 16.0(7) . . . . ?
C016 C03D C053 C04V 9.4(9) . . . . ?
C016 C03Y C04C C03P 3.8(8) . . . . ?
C017 C00S C01M C00M -179.8(5) . . . . ?
C017 C00S C01M C03B -3.4(7) . . . . ?
C017 C00S B04I N001 9.7(8) . . . . ?
C017 C00S B04I N00P -176.8(5) . . . . ?
C018 C00E C01L C00W 169.8(5) . . . . ?
C018 C00E C01L C031 -7.2(7) . . . . ?
C018 C00E C01N C02L 3.4(7) . . . . ?
C018 C00E C01N B03E -167.8(5) . . . . ?
C01A C00I C00O C010 171.9(5) . . . . ?
C01A C00I C00O C033 -2.7(8) . . . . ?
C01A C00I C01Z N003 175.0(5) . . . . ?
C01A C00I C01Z C02P -15.6(8) . . . . ?
C18 N2 B1 N1 169.7(4) . . . . ?
C18 N2 B1 C12 -12.6(6) . . . . ?
C18 N2 C19 C20 21.9(7) . . . . ?
C18 N2 C19 C28 -156.8(4) . . . . ?
C18 C13 C11 C12 -4.6(7) . . . . ?
C18 C13 C11 C10 179.8(5) . . . . ?
C18 C13 C14 C15 15.1(8) . . . . ?
C18 C17 C16 C15 -0.6(8) . . . . ?
C01C C00Z C02L C00Q -178.6(5) . . . . ?
C01C C00Z C02L C01N 2.0(7) . . . . ?
C01D N00L C023 C02A 154.8(4) . . . . ?
C01D N00L C023 C03S -18.3(6) . . . . ?
C01D N00L B03Z N00D -168.0(4) . . . . ?
C01D N00L B03Z C01E 16.6(6) . . . . ?
C01D C011 C013 C01E 2.5(6) . . . . ?
C01D C011 C013 C03M -178.4(5) . . . . ?
C01D C011 C036 C04Y -1.9(7) . . . . ?
C01D C03N C056 C04Y -1.4(8) . . . . ?
C01E C00U C02U C04T 6.5(8) . . . . ?
C01E C00U C043 C00V -0.2(7) . . . . ?
C01E C00U C043 C03W -177.5(5) . . . . ?
C01E C013 C03M C04T 5.5(7) . . . . ?
C01F C028 C03I N00P -173.6(6) . . . . ?
C01F C028 C03I C01S 10.8(10) . . . . ?
C11 C12 B1 N1 -176.8(4) . . . . ?
C11 C12 B1 N2 5.5(7) . . . . ?
C11 C12 C7 C6 -175.8(4) . . . . ?
C11 C12 C7 C8 5.9(8) . . . . ?
C11 C13 C18 N2 -2.6(6) . . . . ?
C11 C13 C18 C17 166.1(5) . . . . ?
C11 C13 C14 C15 -167.5(5) . . . . ?
C11 C10 C9 C8 -4.2(8) . . . . ?
C01H C01P C02E C019 6.6(7) . . . . ?
C01H C01Y C026 C019 -0.5(8) . . . . ?
C01I N003 C01Z C00I -158.7(5) . . . . ?
C01I N003 C01Z C02P 32.5(7) . . . . ?
C01I N003 B02I N009 -16.2(7) . . . . ?
C01I N003 B02I C010 160.1(4) . . . . ?
C01I C00G C01O C032 -175.0(5) . . . . ?
C01I C00G C01O C04D 0.7(9) . . . . ?
C01I C00G C037 N009 -5.7(8) . . . . ?
C01I C00G C037 C03G 166.1(5) . . . . ?
C01J C005 C010 C00O 5.7(7) . . . . ?
C01J C005 C010 B02I 178.4(5) . . . . ?
C01J C005 C015 C006 -178.2(5) . . . . ?
C01J C005 C015 C042 2.0(8) . . . . ?
C01J C02R C033 C00O -4.3(9) . . . . ?
C01K C00R C03F C03T -8.8(9) . . . . ?
C01K C00R C03F C04A 166.1(6) . . . . ?
C01K N014 C02S C00Q 160.0(5) . . . . ?
C01K N014 C02S C02N -20.9(7) . . . . ?
C01K N014 B03E N004 19.4(7) . . . . ?
C01K N014 B03E C01N -160.2(4) . . . . ?
C01K C020 C022 C03T -5.6(10) . . . . ?
C01L C00E C018 C01C 179.4(5) . . . . ?
C01L C00E C01N C02L 179.5(4) . . . . ?
C01L C00E C01N B03E 8.3(6) . . . . ?
C01L C00W C00Y C01U -10.2(6) . . . . ?
C01M C00M C01Q C04P -173.6(5) . . . . ?
C01M C00M C01X N00P -10.5(8) . . . . ?
C01M C00M C01X C02Q 171.9(5) . . . . ?
C01M C00S C017 C03A -173.7(5) . . . . ?
C01M C00S C017 C04B 1.1(7) . . . . ?
C01M C00S B04I N001 -169.9(5) . . . . ?
C01M C00S B04I N00P 3.6(7) . . . . ?
C01M C03B C03X C04B 8.2(8) . . . . ?
C01N C00E C018 C01C -4.9(7) . . . . ?
C01N C00E C01L C00W -6.2(6) . . . . ?
C01N C00E C01L C031 176.8(4) . . . . ?
C01O C00G C01I N003 167.0(5) . . . . ?
C01O C00G C01I C03Q -3.9(8) . . . . ?
C01O C00G C037 N009 167.2(5) . . . . ?
C01O C00G C037 C03G -21.1(8) . . . . ?
C01O C032 C040 C03G -5.5(9) . . . . ?
C01P C00J C012 C04Z 167.2(5) . . . . ?
C01P C00J C02J N00B 7.8(7) . . . . ?
C01P C00J C02J C02V -165.4(5) . . . . ?
C01P C01H C01Y C01R 177.4(4) . . . . ?
C01P C01H C01Y C026 2.8(7) . . . . ?
C01P C01H B039 N00B -8.1(7) . . . . ?
C01P C01H B039 N00H 170.4(4) . . . . ?
C01Q C00M C01M C00S 177.2(5) . . . . ?
C01Q C00M C01M C03B 1.2(8) . . . . ?
C01Q C00M C01X N00P 175.8(5) . . . . ?
C01Q C00M C01X C02Q -1.8(8) . . . . ?
C01R C01Y C026 C019 -174.7(6) . . . . ?
C01R C029 C048 C025 -7.9(8) . . . . ?
C01R C02T C04J C025 6.9(9) . . . . ?
C01S C00K C02X C01F -3.4(10) . . . . ?
C01S C00K C02Z C04R -2.4(10) . . . . ?
C01S C01T C02M C04R 3.4(9) . . . . ?
C01T N001 C007 C00X 21.9(6) . . . . ?
C01T N001 C007 C03A -164.3(4) . . . . ?
C01T N001 B04I N00P -14.8(7) . . . . ?
C01T N001 B04I C00S 158.9(5) . . . . ?
C01T C01S C03I N00P -10.9(8) . . . . ?
C01T C01S C03I C028 165.1(5) . . . . ?
C01T C02M C04R C02Z 5.1(10) . . . . ?
C01U C00T C031 C01L -2.1(8) . . . . ?
C01V N00D C00V C043 171.0(4) . . . . ?
C01V N00D C00V C046 -18.6(6) . . . . ?
C01V N00D B03Z N00L 10.2(6) . . . . ?
C01V N00D B03Z C01E -174.6(4) . . . . ?
C01V C02A C03C C02H -11.8(7) . . . . ?
C01V C02A C03C C051 172.4(5) . . . . ?
C01V C04H C04N C02H 0.9(8) . . . . ?
C01W C016 C03D C053 -2.9(8) . . . . ?
C01W C016 C03Y C04C 2.9(8) . . . . ?
C01W C02B C03P C04C -4.0(7) . . . . ?
C01W C04S C04V C053 -9.4(8) . . . . ?
C01X C00M C01M C00S 3.6(8) . . . . ?
C01X C00M C01M C03B -172.5(5) . . . . ?
C01X C00M C01Q C04P 0.4(8) . . . . ?
C01X N00P C03I C01S -151.2(5) . . . . ?
C01X N00P C03I C028 33.3(8) . . . . ?
C01X N00P B04I N001 163.6(5) . . . . ?
C01X N00P B04I C00S -10.0(7) . . . . ?
C01X C02Q C049 C04P -0.2(9) . . . . ?
C01Y C01H C01P C00J 178.1(4) . . . . ?
C01Y C01H C01P C02E -6.1(7) . . . . ?
C01Y C01H B039 N00B 177.5(5) . . . . ?
C01Y C01H B039 N00H -3.9(7) . . . . ?
C01Y C01R C029 N00H 0.8(7) . . . . ?
C01Y C01R C029 C048 -172.9(5) . . . . ?
C01Y C01R C02T C04J 172.9(6) . . . . ?
C01Z N003 C01I C00G -156.1(5) . . . . ?
C01Z N003 C01I C03Q 14.3(7) . . . . ?
C01Z N003 B02I N009 169.9(4) . . . . ?
C01Z N003 B02I C010 -13.8(7) . . . . ?
C01Z C00I C00O C010 -11.0(7) . . . . ?
C01Z C00I C00O C033 174.4(5) . . . . ?
C01Z C00I C01A C04L 16.5(9) . . . . ?
C01Z C02P C03R C04L 2.0(10) . . . . ?
C020 C022 C03T C03F 10.6(10) . . . . ?
C10 C9 C8 C7 8.0(8) . . . . ?
C023 N00L C01D C011 155.9(4) . . . . ?
C023 N00L C01D C03N -32.0(6) . . . . ?
C023 N00L B03Z N00D 16.8(6) . . . . ?
C023 N00L B03Z C01E -158.6(4) . . . . ?
C023 C02A C03C C02H 174.9(4) . . . . ?
C023 C02A C03C C051 -0.9(7) . . . . ?
C023 C03S C04W C051 0.6(8) . . . . ?
C5 C6 C1 N1 -179.9(4) . . . . ?
C5 C6 C1 C2 -9.7(7) . . . . ?
C5 C6 C7 C12 174.7(4) . . . . ?
C5 C6 C7 C8 -7.0(7) . . . . ?
C5 C4 C3 C2 -8.8(9) . . . . ?
C026 C019 C02E C01P -4.2(8) . . . . ?
C027 C006 N009 B02I -168.6(6) . . . . ?
C027 C006 N009 C037 12.0(8) . . . . ?
C027 C006 C015 C005 169.6(6) . . . . ?
C027 C006 C015 C042 -10.7(8) . . . . ?
C028 C01F C02X C00K -4.7(11) . . . . ?
C029 N00H C02B C01W 154.2(4) . . . . ?
C029 N00H C02B C03P -23.3(8) . . . . ?
C029 N00H B039 N00B -167.0(4) . . . . ?
C029 N00H B039 C01H 14.4(7) . . . . ?
C029 C01R C01Y C01H 10.0(7) . . . . ?
C029 C01R C01Y C026 -176.0(5) . . . . ?
C029 C01R C02T C04J -13.4(9) . . . . ?
C02A C01V C04H C04N -14.0(8) . . . . ?
C02A C023 C03S C04W -4.0(7) . . . . ?
C02A C03C C051 C04W -2.3(8) . . . . ?
C02B N00H C029 C01R 166.8(5) . . . . ?
C02B N00H C029 C048 -19.7(7) . . . . ?
C02B N00H B039 N00B 13.1(7) . . . . ?
C02B N00H B039 C01H -165.5(5) . . . . ?
C02B C01W C04S N00B 10.4(7) . . . . ?
C02B C01W C04S C04V -165.7(5) . . . . ?
C02B C03P C04C C03Y -3.2(8) . . . . ?
C9 C8 C7 C12 -8.7(7) . . . . ?
C9 C8 C7 C6 172.9(5) . . . . ?
C6 C5 C4 C3 4.3(8) . . . . ?
C6 C1 C2 C3 5.3(9) . . . . ?
C02E C019 C026 C01Y 1.1(9) . . . . ?
C1 N1 C27 C28 -156.7(5) . . . . ?
C1 N1 C27 C26 25.6(7) . . . . ?
C1 N1 B1 C12 -8.9(6) . . . . ?
C1 N1 B1 N2 168.9(4) . . . . ?
C1 C6 C7 C12 -5.9(7) . . . . ?
C1 C6 C7 C8 172.4(5) . . . . ?
C02G C00Q C02L C00Z 10.0(8) . . . . ?
C02G C00Q C02L C01N -170.6(5) . . . . ?
C02G C00Q C02S N014 -176.4(5) . . . . ?
C02G C00Q C02S C02N 4.5(8) . . . . ?
C02H C03C C051 C04W -177.7(5) . . . . ?
B02I N003 C01I C00G 30.3(6) . . . . ?
B02I N003 C01I C03Q -159.2(5) . . . . ?
B02I N003 C01Z C00I 14.8(7) . . . . ?
B02I N003 C01Z C02P -154.1(5) . . . . ?
B02I N009 C037 C00G 20.2(7) . . . . ?
B02I N009 C037 C03G -150.9(5) . . . . ?
C02J N00B B039 N00H -166.5(4) . . . . ?
C02J N00B B039 C01H 12.0(7) . . . . ?
C02J N00B C04S C01W 154.6(5) . . . . ?
C02J N00B C04S C04V -29.3(7) . . . . ?
C02J C00J C012 C04Z -11.1(8) . . . . ?
C02J C00J C01P C01H -3.8(7) . . . . ?
C02J C00J C01P C02E -179.5(5) . . . . ?
C02J C02V C04M C04Z 6.3(10) . . . . ?
B1 N1 C27 C28 23.9(6) . . . . ?
B1 N1 C27 C26 -153.8(5) . . . . ?
B1 N1 C1 C6 6.7(6) . . . . ?
B1 N1 C1 C2 -164.0(5) . . . . ?
B1 C12 C11 C13 3.0(7) . . . . ?
B1 C12 C11 C10 178.7(4) . . . . ?
B1 C12 C7 C6 3.5(7) . . . . ?
B1 C12 C7 C8 -174.9(4) . . . . ?
B1 N2 C18 C13 11.1(6) . . . . ?
B1 N2 C18 C17 -157.9(5) . . . . ?
B1 N2 C19 C20 -154.3(5) . . . . ?
B1 N2 C19 C28 27.0(6) . . . . ?
C02L C00Q C02G C04G 179.9(5) . . . . ?
C02L C00Q C02S N014 2.7(7) . . . . ?
C02L C00Q C02S C02N -176.4(5) . . . . ?
C02L C00Z C01C C018 -3.5(8) . . . . ?
C02L C01N B03E N004 177.3(5) . . . . ?
C02L C01N B03E N014 -3.1(7) . . . . ?
C02N C02Y C04G C02G 6.9(9) . . . . ?
C19 N2 C18 C13 -165.1(4) . . . . ?
C19 N2 C18 C17 25.8(6) . . . . ?
C19 N2 B1 N1 -14.0(6) . . . . ?
C19 N2 B1 C12 163.8(4) . . . . ?
C19 C20 C21 C22 2.2(8) . . . . ?
C19 C28 C23 C22 8.0(7) . . . . ?
C19 C28 C23 C24 -172.2(5) . . . . ?
C02P C03R C04L C01A -1.6(11) . . . . ?
C02Q C049 C04P C01Q -1.3(9) . . . . ?
C02S C00Q C02G C04G -1.0(9) . . . . ?
C02S C00Q C02L C00Z -169.1(5) . . . . ?
C02S C00Q C02L C01N 10.3(7) . . . . ?
C02S N014 C01K C00R 153.5(5) . . . . ?
C02S N014 C01K C020 -26.5(8) . . . . ?
C02S N014 B03E N004 -163.8(5) . . . . ?
C02S N014 B03E C01N 16.6(7) . . . . ?
C02S C02N C02Y C04G -3.7(8) . . . . ?
C02T C01R C01Y C01H -176.4(5) . . . . ?
C02T C01R C01Y C026 -2.4(8) . . . . ?
C02T C01R C029 N00H -173.0(5) . . . . ?
C02T C01R C029 C048 13.3(7) . . . . ?
C02U C00U C01E C013 -0.7(7) . . . . ?
C02U C00U C01E B03Z 178.2(4) . . . . ?
C02U C00U C043 C00V 178.2(5) . . . . ?
C02U C00U C043 C03W 1.0(8) . . . . ?
C02V C04M C04Z C012 -3.6(9) . . . . ?
C20 C19 C28 C27 166.4(5) . . . . ?
C20 C19 C28 C23 -10.1(7) . . . . ?
C02X C00K C01S C01T -168.2(6) . . . . ?
C02X C00K C01S C03I 15.0(9) . . . . ?
C02X C00K C02Z C04R 176.7(7) . . . . ?
C02X C01F C028 C03I 0.9(11) . . . . ?
C02Y C02N C02S C00Q -2.3(8) . . . . ?
C02Y C02N C02S N014 178.6(4) . . . . ?
C02Z C00K C01S C01T 10.8(8) . . . . ?
C02Z C00K C01S C03I -165.9(5) . . . . ?
C02Z C00K C02X C01F 177.5(7) . . . . ?
C030 C03H C03O C00X -1.5(8) . . . . ?
C031 C00T C01U C00Y 2.7(9) . . . . ?
C032 C01O C04D C034 -179.2(6) . . . . ?
C033 C00O C010 C005 -0.8(7) . . . . ?
C033 C00O C010 B02I -173.5(5) . . . . ?
C036 C011 C013 C01E -169.2(4) . . . . ?
C036 C011 C013 C03M 9.9(7) . . . . ?
C036 C011 C01D N00L -177.8(4) . . . . ?
C036 C011 C01D C03N 10.1(6) . . . . ?
C036 C04Y C056 C03N 9.1(8) . . . . ?
C037 N009 B02I N003 -9.1(7) . . . . ?
C037 N009 B02I C010 174.5(4) . . . . ?
C037 C00G C01I N003 -19.9(7) . . . . ?
C037 C00G C01I C03Q 169.2(5) . . . . ?
C037 C00G C01O C032 12.1(9) . . . . ?
C037 C00G C01O C04D -172.2(6) . . . . ?
C037 C03G C040 C032 -4.1(9) . . . . ?
C28 C27 C26 C25 11.4(8) . . . . ?
C28 C19 C20 C21 5.2(7) . . . . ?
C28 C23 C24 C25 0.2(9) . . . . ?
B039 N00B C02J C00J -11.7(7) . . . . ?
B039 N00B C02J C02V 160.9(5) . . . . ?
B039 N00B C04S C01W -23.4(7) . . . . ?
B039 N00B C04S C04V 152.7(5) . . . . ?
B039 N00H C029 C01R -13.1(7) . . . . ?
B039 N00H C029 C048 160.4(5) . . . . ?
B039 N00H C02B C01W -25.9(7) . . . . ?
B039 N00H C02B C03P 156.6(5) . . . . ?
B039 C01H C01P C00J 3.7(6) . . . . ?
B039 C01H C01P C02E 179.4(5) . . . . ?
B039 C01H C01Y C01R -8.3(7) . . . . ?
B039 C01H C01Y C026 177.1(5) . . . . ?
C03A C007 C00X C03O 4.5(7) . . . . ?
C03A C017 C04B C03X -179.0(5) . . . . ?
C03A C030 C03H C03O 2.1(9) . . . . ?
C03B C03X C04B C017 -11.3(8) . . . . ?
C03C C02H C04N C04H 7.4(8) . . . . ?
C03D C016 C01W C02B 171.9(5) . . . . ?
C03D C016 C01W C04S -9.8(7) . . . . ?
C03D C016 C03Y C04C -179.0(5) . . . . ?
B03E N004 C00N C00R -27.2(7) . . . . ?
B03E N004 C00N C047 152.8(6) . . . . ?
B03E N004 C00W C00Y 163.0(5) . . . . ?
B03E N004 C00W C01L -9.5(6) . . . . ?
B03E N014 C01K C00R -29.7(7) . . . . ?
B03E N014 C01K C020 150.3(5) . . . . ?
B03E N014 C02S C00Q -16.7(7) . . . . ?
B03E N014 C02S C02N 162.5(5) . . . . ?
B03E C01N C02L C00Q -10.0(7) . . . . ?
B03E C01N C02L C00Z 169.5(5) . . . . ?
C03F C00R C01K N014 -166.2(5) . . . . ?
C03F C00R C01K C020 13.8(8) . . . . ?
C03F C04A C052 C047 5.0(11) . . . . ?
C03H C030 C03A C007 0.6(8) . . . . ?
C03H C030 C03A C017 -178.4(5) . . . . ?
C03I N00P C01X C00M -171.1(5) . . . . ?
C03I N00P C01X C02Q 6.5(8) . . . . ?
C03I N00P B04I N001 -12.4(7) . . . . ?
C03I N00P B04I C00S 174.0(5) . . . . ?
C03I C01S C01T N001 -15.2(8) . . . . ?
C03I C01S C01T C02M 165.2(5) . . . . ?
C22 C23 C24 C25 -180.0(5) . . . . ?
C23 C22 C21 C20 -4.3(8) . . . . ?
C23 C24 C25 C26 -5.9(9) . . . . ?
C03M C013 C01E C00U -5.4(7) . . . . ?
C03M C013 C01E B03Z 175.8(4) . . . . ?
C03Q C034 C04D C01O -7.9(9) . . . . ?
C03S C023 C02A C01V -169.1(5) . . . . ?
C03S C023 C02A C03C 4.1(7) . . . . ?
C03S C04W C051 C03C 2.4(8) . . . . ?
C03T C03F C04A C052 177.1(7) . . . . ?
C14 C13 C18 N2 174.6(5) . . . . ?
C14 C13 C18 C17 -16.6(7) . . . . ?
C14 C13 C11 C12 178.2(5) . . . . ?
C14 C13 C11 C10 2.6(7) . . . . ?
C14 C15 C16 C17 -0.8(8) . . . . ?
C26 C27 C28 C19 166.9(5) . . . . ?
C26 C27 C28 C23 -16.6(7) . . . . ?
C03W C050 C055 C046 0.1(9) . . . . ?
C03Y C016 C01W C02B -10.0(7) . . . . ?
C03Y C016 C01W C04S 168.3(5) . . . . ?
C03Y C016 C03D C053 179.1(5) . . . . ?
B03Z N00D C00V C043 -6.7(6) . . . . ?
B03Z N00D C00V C046 163.7(4) . . . . ?
B03Z N00D C01V C02A -23.3(6) . . . . ?
B03Z N00D C01V C04H 152.9(5) . . . . ?
B03Z N00L C01D C011 -19.1(6) . . . . ?
B03Z N00L C01D C03N 153.0(4) . . . . ?
B03Z N00L C023 C02A -30.2(6) . . . . ?
B03Z N00L C023 C03S 156.7(4) . . . . ?
C4 C5 C6 C1 5.0(7) . . . . ?
C4 C5 C6 C7 -175.6(5) . . . . ?
C4 C3 C2 C1 4.1(10) . . . . ?
C042 C035 C04U C027 -14.6(12) . . . . ?
C043 C00U C01E C013 177.9(4) . . . . ?
C043 C00U C01E B03Z -3.3(7) . . . . ?
C043 C00U C02U C04T -172.0(5) . . . . ?
C043 C00V C046 C055 -10.1(8) . . . . ?
C043 C03W C050 C055 3.9(9) . . . . ?
C21 C22 C23 C28 -0.9(8) . . . . ?
C21 C22 C23 C24 179.3(5) . . . . ?
C046 C00V C043 C00U -164.6(5) . . . . ?
C046 C00V C043 C03W 12.9(7) . . . . ?
C047 C00N C00R C01K -163.0(6) . . . . ?
C047 C00N C00R C03F 15.4(9) . . . . ?
C048 C025 C04J C02T -0.9(9) . . . . ?
C04A C03F C03T C022 -178.0(6) . . . . ?
C04B C017 C03A C007 173.4(5) . . . . ?
C04B C017 C03A C030 -7.7(8) . . . . ?
C04D C01O C032 C040 -174.2(6) . . . . ?
C04D C034 C03Q C01I 4.9(9) . . . . ?
C04H C01V C02A C023 -167.4(5) . . . . ?
C04H C01V C02A C03C 19.8(7) . . . . ?
B04I N001 C007 C00X -158.4(4) . . . . ?
B04I N001 C007 C03A 15.4(6) . . . . ?
B04I N001 C01T C01S 27.9(7) . . . . ?
B04I N001 C01T C02M -152.5(6) . . . . ?
B04I N00P C01X C00M 13.2(7) . . . . ?
B04I N00P C01X C02Q -169.2(5) . . . . ?
B04I N00P C03I C01S 24.5(7) . . . . ?
B04I N00P C03I C028 -151.0(6) . . . . ?
B04I C00S C017 C03A 6.7(7) . . . . ?
B04I C00S C017 C04B -178.5(5) . . . . ?
B04I C00S C01M C00M -0.2(7) . . . . ?
B04I C00S C01M C03B 176.2(5) . . . . ?
C04J C025 C048 C029 1.4(9) . . . . ?
C04N C02H C03C C02A -2.0(8) . . . . ?
C04N C02H C03C C051 173.8(5) . . . . ?
C7 C12 C11 C13 -177.7(4) . . . . ?
C7 C12 C11 C10 -2.0(7) . . . . ?
C7 C12 B1 N1 3.9(7) . . . . ?
C7 C12 B1 N2 -173.9(4) . . . . ?
C7 C6 C1 N1 0.7(7) . . . . ?
C7 C6 C1 C2 170.9(5) . . . . ?
C16 C15 C14 C13 -6.7(9) . . . . ?
C04S N00B C02J C00J 170.4(5) . . . . ?
C04S N00B C02J C02V -17.1(8) . . . . ?
C04S N00B B039 N00H 11.6(7) . . . . ?
C04S N00B B039 C01H -169.8(5) . . . . ?
C04S C01W C02B N00H 14.6(7) . . . . ?
C04S C01W C02B C03P -167.8(5) . . . . ?
C04S C04V C053 C03D -3.4(8) . . . . ?
C04U C035 C042 C015 9.7(12) . . . . ?
C050 C03W C043 C00U 167.5(5) . . . . ?
C050 C03W C043 C00V -10.0(8) . . . . ?

_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 1.788
_oxdiff_exptl_absorpt_empirical_full_min 0.532
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.7150(8) 1930 18300 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.2850(8) 1901 18300 nmt 1.0007 -0.0018 0.8843 0.0000 -1.0003 0.0000 0.0004
0.0016 -0.9995

_twin_special_details            
;
Component 2 rotated by 179.9712° 
around [1.00 0.00 0.00] (reciprocal) or [0.91 -0.00 0.40] (direct)
;
