#------------------------------------------------------------------------------
#$Date: 2022-10-13 23:58:25 +0200 (Thu 13 de Oct de 2022) $
#$Revision: 278568 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/08/7130859.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7130859
loop_
_publ_author_name
'Zhou, He-Ye'
'Zhang, Da-Wei'
'Han, Xiao-Ni'
'Han, Ying'
'Chen, Chuan-Feng'
_publ_section_title
;
 A novel thermally activated delayed fluorescence macrocycle
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04618K
_journal_year                    2022
_chemical_formula_moiety         'C111 H84 N12'
_chemical_formula_sum            'C111 H84 N12'
_chemical_formula_weight         1585.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-06-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-07-26 deposited with the CCDC.	2022-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                97.7680(10)
_cell_angle_beta                 90.2160(10)
_cell_angle_gamma                109.9910(10)
_cell_formula_units_Z            2
_cell_length_a                   13.0996(2)
_cell_length_b                   18.3840(3)
_cell_length_c                   23.2467(3)
_cell_measurement_reflns_used    35642
_cell_measurement_temperature    170.00(13)
_cell_measurement_theta_max      76.7080
_cell_measurement_theta_min      2.5660
_cell_volume                     5205.23(14)
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  -8.00   0.50    0.50    --  -47.70 111.00  65.00  148
  2  ω     50.00  86.00   0.50    0.50    --   47.70-111.00 -27.00   72
  3  ω     23.00  49.00   0.50    0.50    --   47.70-111.00 -27.00   52
  4  ω   -105.00 -73.00   0.50    1.50    -- -104.50 111.00  65.00   64
  5  ω   -147.00 -89.00   0.50    1.50    -- -104.50-111.00 -27.00  116
  6  ω     88.00 167.00   0.50    1.50    --  107.36 111.00  65.00  158
  7  ω    -61.00  22.00   0.50    0.50    --  -47.70  57.00  30.00  166
  8  ω   -119.00 -74.00   0.50    0.50    --  -47.70-125.00-180.00   90
  9  ω   -118.00 -80.00   0.50    0.50    --  -47.70-125.00  60.00   76
 10  ω   -120.00 -74.00   0.50    0.50    --  -47.70-125.00  30.00   92
 11  ω    -21.00  27.00   0.50    0.50    --  -47.70  19.00 -30.00   96
 12  ω    -40.00  25.00   0.50    0.50    --  -47.70  38.00  90.00  130
 13  ω     36.00  82.00   0.50    0.50    --   47.70  38.00-180.00   92
 14  ω    -26.00  28.00   0.50    0.50    --   47.70 -19.00-150.00  108
 15  ω   -173.00 -94.00   0.50    1.50    -- -104.50 -49.00 -25.35  158
 16  ω   -132.00-106.00   0.50    1.50    -- -104.50 -61.00  84.63   52
 17  ω   -109.00 -81.00   0.50    1.50    -- -104.50 116.00  85.43   56
 18  ω    -99.00 -32.00   0.50    1.50    -- -104.50  77.00  60.00  134
 19  ω   -167.00-101.00   0.50    1.50    -- -104.50 -57.00 -90.00  132
 20  ω   -132.00-106.00   0.50    1.50    -- -104.50 -19.00   0.00   52
 21  ω   -129.00 -38.00   0.50    1.50    -- -104.50 149.00 102.30  182
 22  ω   -161.00-135.00   0.50    1.50    -- -104.50 -19.00   0.00   52
 23  ω   -165.00 -97.00   0.50    1.50    -- -104.50 -44.00-174.19  136
 24  ω   -107.00 -32.00   0.50    1.50    -- -104.50 110.00  -4.78  150
 25  ω    -62.00 -33.00   0.50    1.50    -- -104.50  57.00  30.00   58
 26  ω   -174.00-125.00   0.50    1.50    -- -104.50 -44.00  49.49   98
 27  ω    -58.00 -32.00   0.50    1.50    -- -104.50  57.00 -30.00   52
 28  ω   -173.00-145.00   0.50    1.50    -- -104.50 -61.00  84.63   56
 29  ω    -87.00 -32.00   0.50    1.50    -- -104.50  77.00 -60.00  110
 30  ω     37.00 105.00   0.50    1.50    --  107.36 -99.00-150.00  136
 31  ω     36.00  74.00   0.50    1.50    --  107.36 -99.00 150.00   76
 32  ω     35.00  60.00   0.50    1.50    --  107.36 -57.00-180.00   50
 33  ω     96.00 138.00   0.50    1.50    --  107.36  38.00 150.00   84
 34  ω     56.00  99.00   0.50    1.50    --  107.36 -99.00 -30.00   86
 35  ω     66.00  92.00   0.50    1.50    --  107.36-125.00 -60.00   52
 36  ω     86.00 176.00   0.50    1.50    --  107.36  77.00  30.00  180
 37  ω     37.00  84.00   0.50    1.50    --  107.36-125.00 150.00   94
 38  ω     37.00 111.00   0.50    1.50    --  107.36-125.00 120.00  148
 39  ω     37.00 103.00   0.50    1.50    --  107.36 -99.00-120.00  132
 40  ω     71.00 106.00   0.50    1.50    --  107.36-111.00 -27.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0464328000
_diffrn_orient_matrix_UB_12      0.0834562000
_diffrn_orient_matrix_UB_13      0.0338220000
_diffrn_orient_matrix_UB_21      -0.0618701000
_diffrn_orient_matrix_UB_22      0.0287354000
_diffrn_orient_matrix_UB_23      -0.0431792000
_diffrn_orient_matrix_UB_31      -0.0985656000
_diffrn_orient_matrix_UB_32      -0.0182770000
_diffrn_orient_matrix_UB_33      0.0384543000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            68701
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.373
_diffrn_reflns_theta_min         1.921
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'fluorescent light yellow'
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_description       block
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.00016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1115
_refine_ls_number_reflns         21096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0278P)²+6.8661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.1709
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17573
_reflns_number_total             21096
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04618k2.cif
_cod_data_source_block           tx10477_auto_sq
_cod_database_code               7130859
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNCl
_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.
;
_diffrn_oxdiff_digest_frames
;
016f0950a5fe41e36b86b422dc435795bd04046e95c
;
_diffrn_oxdiff_digest_hkl
;
01b246188e89029f4578a994f23bb74d17b17f
;
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C17(H17A,H17B), C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C38(H38), C29(H29), C37(H37), C15(H15), C50(H50), C100(H100), C39(H39),
 C134(H134), C21(H21), C49(H49), C28(H28), C40(H40), C46(H46), C101(H101),
 C47(H47), C36(H36), C105(H105), C20(H20), C106(H106), C116(H116), C115(H115),
 C133(H133), C130(H130), C110(H110), C109(H109), C74(H74), C73(H73), C131(H131),
  C132(H132), C64(H64), C68(H68), C77(H77), C62(H62), C80(H80), C81(H81),
 C113(H113), C78(H78), C112(H112), C126(H126), C58(H58), C67(H67), C128(H128),
 C65(H65), C66(H66), C61(H61), C93(H93), C95(H95), C124(H124), C127(H127),
 C99(H99), C125(H125), C89(H89), C59(H59), C92(H92), C98(H98), C60(H60),
 C96(H96), C97(H97), C91(H91), C90(H90)
2.c Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C), C69(H69A,H69B,H69C), C103(H10A,H10B,H10C), C102(H10D,
 H10E,H10F), C136(H13A,H13B,H13C), C135(H13D,H13E,H13F)
;
_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 3.765
_oxdiff_exptl_absorpt_empirical_full_min 0.113
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N42 N 0.82932(16) 0.52034(11) 0.06190(9) 0.0330(4) Uani 1 1 d . . . . .
N54 N 0.85274(18) 0.86021(12) 0.01566(10) 0.0427(5) Uani 1 1 d . . . . .
N120 N 0.06033(18) -0.17178(12) 0.26523(10) 0.0410(5) Uani 1 1 d . . . . .
N56 N 0.93863(18) 0.82379(13) -0.06772(10) 0.0435(5) Uani 1 1 d . . . . .
N107 N 0.33487(19) 0.19944(13) 0.30042(12) 0.0481(6) Uani 1 1 d . . . . .
N118 N 0.09458(19) -0.29051(12) 0.26740(11) 0.0433(5) Uani 1 1 d . . . . .
N71 N 1.0022(2) 0.30128(15) 0.38889(11) 0.0509(6) Uani 1 1 d . . . . .
N52 N 0.9029(2) 0.94276(13) -0.05741(11) 0.0490(6) Uani 1 1 d . . . . .
N122 N 0.23952(19) -0.16893(13) 0.28639(12) 0.0484(6) Uani 1 1 d . . . . .
C45 C 0.85546(19) 0.59660(13) 0.04406(11) 0.0319(5) Uani 1 1 d . . . . .
C43 C 0.91007(19) 0.50330(13) 0.09207(10) 0.0307(5) Uani 1 1 d . . . . .
C16 C 0.71886(19) 0.47647(13) 0.06691(10) 0.0319(5) Uani 1 1 d . . . . .
C41 C 0.6911(2) 0.40017(13) 0.08107(11) 0.0322(5) Uani 1 1 d . . . . .
C35 C 1.0659(2) 0.46756(15) 0.15510(11) 0.0352(5) Uani 1 1 d . . . . .
C38 C 0.9638(2) 0.41207(14) 0.13828(11) 0.0347(5) Uani 1 1 d . . . . .
H38 H 0.946888 0.361490 0.149249 0.042 Uiso 1 1 calc R . . . .
C14 C 0.88548(19) 0.42709(13) 0.10627(10) 0.0305(5) Uani 1 1 d . . . . .
C27 C 1.0155(2) 0.40303(14) 0.32964(11) 0.0356(5) Uani 1 1 d . . . . .
C29 C 1.0494(2) 0.43413(14) 0.27922(11) 0.0368(5) Uani 1 1 d . . . . .
H29 H 1.032145 0.478373 0.272014 0.044 Uiso 1 1 calc R . . . .
C37 C 0.5836(2) 0.35994(15) 0.09003(12) 0.0388(6) Uani 1 1 d . . . . .
H37 H 0.565066 0.309139 0.100791 0.047 Uiso 1 1 calc R . . . .
N145 N 1.2128(3) 0.06831(17) 0.48254(12) 0.0623(8) Uani 1 1 d . . . . .
C48 C 0.8859(2) 0.73816(14) 0.00530(11) 0.0358(5) Uani 1 1 d . . . . .
C31 C 1.1070(2) 0.40419(15) 0.23877(11) 0.0382(6) Uani 1 1 d . . . . .
C23 C 0.8907(2) 0.38206(15) 0.41111(11) 0.0395(6) Uani 1 1 d . . . . .
C15 C 1.0114(2) 0.55941(14) 0.10873(11) 0.0366(5) Uani 1 1 d . . . . .
H15 H 1.027975 0.610637 0.099051 0.044 Uiso 1 1 calc R . . . .
N144 N 1.0529(3) -0.02253(17) 0.43161(12) 0.0664(8) Uani 1 1 d . . . . .
C119 C 0.0281(2) -0.25025(15) 0.25957(12) 0.0398(6) Uani 1 1 d . . . . .
C26 C 0.4039(2) 0.31680(14) 0.25253(13) 0.0391(6) Uani 1 1 d . . . . .
N146 N 1.1784(3) -0.06817(18) 0.47646(12) 0.0657(8) Uani 1 1 d . . . . .
C55 C 0.8936(2) 0.81185(14) -0.01698(12) 0.0371(6) Uani 1 1 d . . . . .
C50 C 0.8834(2) 0.60528(15) -0.01213(12) 0.0395(6) Uani 1 1 d . . . . .
H50 H 0.891563 0.562908 -0.037650 0.047 Uiso 1 1 calc R . . . .
C100 C 1.1275(2) 0.33697(16) 0.24835(12) 0.0408(6) Uani 1 1 d . . . . .
H100 H 1.166098 0.314696 0.220985 0.049 Uiso 1 1 calc R . . . .
C25 C 0.9640(2) 0.44297(15) 0.37710(12) 0.0416(6) Uani 1 1 d . . . . .
C75 C 0.9172(2) 0.31609(17) 0.41942(12) 0.0442(6) Uani 1 1 d . . . . .
C39 C 1.0886(2) 0.54160(15) 0.13931(12) 0.0387(6) Uani 1 1 d . . . . .
H39 H 1.157979 0.580479 0.149638 0.046 Uiso 1 1 calc R . . . .
C22 C 0.4653(2) 0.31793(15) 0.35519(13) 0.0414(6) Uani 1 1 d . . . . .
C129 C -0.0868(2) -0.29600(15) 0.24307(11) 0.0400(6) Uani 1 1 d . . . . .
C30 C 0.3674(2) 0.30596(16) 0.14821(13) 0.0430(6) Uani 1 1 d . . . . .
C34 C 0.5006(2) 0.39059(15) 0.08399(12) 0.0386(6) Uani 1 1 d . . . . .
C44 C 0.7802(2) 0.36406(14) 0.08089(12) 0.0359(5) Uani 1 1 d . . . . .
C104 C 0.3453(2) 0.23630(15) 0.24971(13) 0.0422(6) Uani 1 1 d . . . . .
C134 C -0.1220(2) -0.37837(16) 0.23372(12) 0.0441(6) Uani 1 1 d . . . . .
H134 H -0.071174 -0.404168 0.237313 0.053 Uiso 1 1 calc R . . . .
C21 C 0.8009(2) 0.39176(15) 0.43865(11) 0.0409(6) Uani 1 1 d . . . . .
H21 H 0.781031 0.435361 0.432620 0.049 Uiso 1 1 calc R . . . .
C72 C 1.0376(2) 0.33546(16) 0.33860(12) 0.0414(6) Uani 1 1 d . . . . .
C49 C 0.8998(2) 0.67684(15) -0.03140(12) 0.0412(6) Uani 1 1 d . . . . .
H49 H 0.920575 0.683518 -0.069980 0.049 Uiso 1 1 calc R . . . .
C28 C 0.4125(2) 0.34905(15) 0.20140(13) 0.0404(6) Uani 1 1 d . . . . .
H28 H 0.451277 0.403453 0.202964 0.049 Uiso 1 1 calc R . . . .
C40 C 0.6365(2) 0.50665(15) 0.05849(12) 0.0411(6) Uani 1 1 d . . . . .
H40 H 0.654047 0.556945 0.046916 0.049 Uiso 1 1 calc R . . . .
C46 C 0.8467(2) 0.65872(15) 0.08223(12) 0.0413(6) Uani 1 1 d . . . . .
H46 H 0.830842 0.652903 0.121541 0.050 Uiso 1 1 calc R . . . .
C53 C 0.8576(2) 0.92481(15) -0.00702(13) 0.0430(6) Uani 1 1 d . . . . .
C33 C 1.1495(2) 0.44495(18) 0.18673(12) 0.0447(6) Uani 1 1 d . . . . .
H33A H 1.175357 0.409974 0.159063 0.054 Uiso 1 1 calc R . . . .
H33B H 1.212754 0.492736 0.199973 0.054 Uiso 1 1 calc R . . . .
C24 C 0.4533(2) 0.36808(15) 0.31018(14) 0.0464(7) Uani 1 1 d . . . . .
C108 C 0.4039(2) 0.23782(16) 0.34951(14) 0.0455(7) Uani 1 1 d . . . . .
C101 C 1.0919(2) 0.30253(16) 0.29739(12) 0.0441(6) Uani 1 1 d . . . . .
H101 H 1.104728 0.256057 0.302946 0.053 Uiso 1 1 calc R . . . .
C47 C 0.8612(2) 0.72968(15) 0.06260(12) 0.0423(6) Uani 1 1 d . . . . .
H47 H 0.854319 0.772267 0.088386 0.051 Uiso 1 1 calc R . . . .
C36 C 0.5298(2) 0.46399(16) 0.06684(13) 0.0433(6) Uani 1 1 d . . . . .
H36 H 0.474910 0.485472 0.060690 0.052 Uiso 1 1 calc R . . . .
C105 C 0.2977(2) 0.19277(16) 0.19664(14) 0.0485(7) Uani 1 1 d . . . . .
H105 H 0.256099 0.138777 0.194816 0.058 Uiso 1 1 calc R . . . .
C20 C 0.5343(2) 0.35169(16) 0.40410(12) 0.0430(6) Uani 1 1 d . . . . .
H20 H 0.575316 0.406018 0.408088 0.052 Uiso 1 1 calc R . . . .
C106 C 0.3101(2) 0.22713(17) 0.14659(14) 0.0473(7) Uani 1 1 d . . . . .
H106 H 0.278875 0.196092 0.110576 0.057 Uiso 1 1 calc R . . . .
C51 C 0.9426(2) 0.89114(15) -0.08561(13) 0.0451(7) Uani 1 1 d . . . . .
C121 C 0.1663(2) -0.13440(15) 0.27833(13) 0.0424(6) Uani 1 1 d . . . . .
C117 C 0.1982(2) -0.24739(15) 0.28109(13) 0.0423(6) Uani 1 1 d . . . . .
C19 C 0.7393(2) 0.34071(17) 0.47443(12) 0.0441(6) Uani 1 1 d . . . . .
C116 C 0.1823(2) 0.07700(16) 0.29829(14) 0.0488(7) Uani 1 1 d . . . . .
H116 H 0.134934 0.106122 0.305241 0.059 Uiso 1 1 calc R . . . .
C18 C 0.5467(2) 0.30982(17) 0.44800(13) 0.0469(7) Uani 1 1 d . . . . .
C114 C 0.2092(2) -0.04758(16) 0.28357(14) 0.0459(7) Uani 1 1 d . . . . .
C115 C 0.1410(2) -0.00431(16) 0.29368(13) 0.0458(7) Uani 1 1 d . . . . .
H115 H 0.065547 -0.030298 0.297490 0.055 Uiso 1 1 calc R . . . .
C133 C -0.2301(3) -0.42172(18) 0.21938(13) 0.0518(7) Uani 1 1 d . . . . .
H133 H -0.253356 -0.477234 0.213325 0.062 Uiso 1 1 calc R . . . .
C17 C 0.6343(3) 0.34732(19) 0.49651(13) 0.0505(7) Uani 1 1 d . . . . .
H17A H 0.642527 0.403005 0.507823 0.061 Uiso 1 1 calc R . . . .
H17B H 0.614336 0.320255 0.531016 0.061 Uiso 1 1 calc R . . . .
C123 C 0.2744(2) -0.28918(15) 0.29045(13) 0.0457(6) Uani 1 1 d . . . . .
C32 C 0.3832(2) 0.34411(19) 0.09341(14) 0.0498(7) Uani 1 1 d . . . . .
H32A H 0.353910 0.302885 0.059511 0.060 Uiso 1 1 calc R . . . .
H32B H 0.340315 0.379400 0.095133 0.060 Uiso 1 1 calc R . . . .
C57 C 0.9965(2) 0.90977(18) -0.13998(14) 0.0522(8) Uani 1 1 d . . . . .
C130 C -0.1621(2) -0.25926(17) 0.23669(13) 0.0470(6) Uani 1 1 d . . . . .
H130 H -0.139088 -0.203754 0.242264 0.056 Uiso 1 1 calc R . . . .
C111 C 0.2911(2) 0.11513(16) 0.29284(15) 0.0495(7) Uani 1 1 d . . . . .
C63 C 0.8107(2) 0.97949(15) 0.02535(14) 0.0473(7) Uani 1 1 d . . . . .
C110 C 0.4821(2) 0.23178(18) 0.44250(14) 0.0516(7) Uani 1 1 d . . . . .
H110 H 0.486567 0.202121 0.472252 0.062 Uiso 1 1 calc R . . . .
C109 C 0.4118(2) 0.19623(17) 0.39505(15) 0.0527(8) Uani 1 1 d . . . . .
H109 H 0.367607 0.142697 0.392809 0.063 Uiso 1 1 calc R . . . .
C76 C 1.0328(3) 0.23654(19) 0.40120(13) 0.0512(7) Uani 1 1 d . . . . .
C74 C 0.8596(3) 0.26712(19) 0.45763(13) 0.0523(7) Uani 1 1 d . . . . .
H74 H 0.880500 0.224522 0.465228 0.063 Uiso 1 1 calc R . . . .
C73 C 0.7728(3) 0.27968(18) 0.48458(13) 0.0497(7) Uani 1 1 d . . . . .
H73 H 0.734828 0.245670 0.510799 0.060 Uiso 1 1 calc R . . . .
C70 C 0.7488(2) 0.29342(16) 0.11340(16) 0.0540(8) Uani 1 1 d . . . . .
H70A H 0.735420 0.309466 0.153777 0.081 Uiso 1 1 calc GR . . . .
H70B H 0.808136 0.272280 0.112727 0.081 Uiso 1 1 calc GR . . . .
H70C H 0.682706 0.253162 0.094579 0.081 Uiso 1 1 calc GR . . . .
C69 C 0.7979(2) 0.33720(18) 0.01699(14) 0.0510(7) Uani 1 1 d . . . . .
H69A H 0.731640 0.295582 -0.000345 0.077 Uiso 1 1 calc GR . . . .
H69B H 0.858558 0.317422 0.015573 0.077 Uiso 1 1 calc GR . . . .
H69C H 0.814570 0.381575 -0.004806 0.077 Uiso 1 1 calc GR . . . .
C79 C 1.0891(3) 0.11489(19) 0.43334(13) 0.0558(8) Uani 1 1 d . . . . .
C103 C 0.9028(3) 0.49003(19) 0.35175(14) 0.0572(8) Uani 1 1 d . . . . .
H10A H 0.953676 0.530893 0.332464 0.086 Uiso 1 1 calc GR . . . .
H10B H 0.869962 0.514230 0.383127 0.086 Uiso 1 1 calc GR . . . .
H10C H 0.845577 0.455078 0.323440 0.086 Uiso 1 1 calc GR . . . .
C131 C -0.2707(3) -0.3031(2) 0.22223(14) 0.0563(8) Uani 1 1 d . . . . .
H131 H -0.321782 -0.277591 0.218107 0.068 Uiso 1 1 calc R . . . .
C86 C 1.1205(3) 0.0501(2) 0.45068(14) 0.0601(9) Uani 1 1 d . . . . .
C132 C -0.3049(2) -0.3845(2) 0.21376(14) 0.0550(8) Uani 1 1 d . . . . .
H132 H -0.379366 -0.414508 0.204148 0.066 Uiso 1 1 calc R . . . .
C64 C 0.7522(3) 0.96057(17) 0.07393(16) 0.0563(8) Uani 1 1 d . . . . .
H64 H 0.740954 0.911365 0.086301 0.068 Uiso 1 1 calc R . . . .
C68 C 0.8264(3) 1.05224(16) 0.00718(17) 0.0581(8) Uani 1 1 d . . . . .
H68 H 0.865560 1.065863 -0.026375 0.070 Uiso 1 1 calc R . . . .
C77 C 1.1305(3) 0.2519(2) 0.43030(15) 0.0592(8) Uani 1 1 d . . . . .
H77 H 1.178891 0.304348 0.439496 0.071 Uiso 1 1 calc R . . . .
C102 C 1.0568(3) 0.49953(18) 0.41997(14) 0.0596(8) Uani 1 1 d . . . . .
H10D H 1.094438 0.469668 0.437788 0.089 Uiso 1 1 calc GR . . . .
H10E H 1.026218 0.527071 0.450353 0.089 Uiso 1 1 calc GR . . . .
H10F H 1.108550 0.537626 0.398897 0.089 Uiso 1 1 calc GR . . . .
C62 C 1.0153(3) 0.98328(19) -0.15675(15) 0.0629(9) Uani 1 1 d . . . . .
H62 H 0.991686 1.020764 -0.133828 0.076 Uiso 1 1 calc R . . . .
C80 C 0.9916(3) 0.0991(2) 0.40266(14) 0.0596(9) Uani 1 1 d . . . . .
H80 H 0.943719 0.046605 0.392718 0.072 Uiso 1 1 calc R . . . .
C81 C 0.9635(3) 0.16023(19) 0.38631(14) 0.0570(8) Uani 1 1 d . . . . .
H81 H 0.896708 0.149464 0.364956 0.068 Uiso 1 1 calc R . . . .
C113 C 0.3194(2) -0.00847(17) 0.27721(16) 0.0559(8) Uani 1 1 d . . . . .
H113 H 0.367072 -0.037348 0.270027 0.067 Uiso 1 1 calc R . . . .
C78 C 1.1594(3) 0.1910(2) 0.44656(15) 0.0622(9) Uani 1 1 d . . . . .
H78 H 1.227360 0.201895 0.466718 0.075 Uiso 1 1 calc R . . . .
C112 C 0.3597(2) 0.07228(17) 0.28131(17) 0.0603(9) Uani 1 1 d . . . . .
H112 H 0.434634 0.098503 0.276213 0.072 Uiso 1 1 calc R . . . .
C94 C 1.3392(3) 0.0248(2) 0.53138(15) 0.0656(10) Uani 1 1 d . . . . .
C84 C 1.2382(3) 0.0066(2) 0.49528(14) 0.0612(9) Uani 1 1 d . . . . .
C82 C 1.0866(4) -0.0795(2) 0.44536(14) 0.0641(10) Uani 1 1 d . . . . .
C126 C 0.4144(3) -0.36967(19) 0.30689(18) 0.0660(9) Uani 1 1 d . . . . .
H126 H 0.462075 -0.397464 0.312308 0.079 Uiso 1 1 calc R . . . .
C58 C 1.0300(3) 0.8559(2) -0.17421(14) 0.0622(9) Uani 1 1 d . . . . .
H58 H 1.017538 0.805875 -0.163100 0.075 Uiso 1 1 calc R . . . .
C136 C 0.5644(3) 0.4290(2) 0.30091(17) 0.0738(12) Uani 1 1 d . . . . .
H13A H 0.612975 0.402187 0.284515 0.111 Uiso 1 1 calc GR . . . .
H13B H 0.596270 0.460555 0.338271 0.111 Uiso 1 1 calc GR . . . .
H13C H 0.554486 0.463140 0.274056 0.111 Uiso 1 1 calc GR . . . .
C67 C 0.7842(3) 1.10378(18) 0.03864(19) 0.0672(10) Uani 1 1 d . . . . .
H67 H 0.795223 1.153096 0.026513 0.081 Uiso 1 1 calc R . . . .
C128 C 0.2356(3) -0.36447(18) 0.30265(19) 0.0673(10) Uani 1 1 d . . . . .
H128 H 0.159577 -0.389706 0.305161 0.081 Uiso 1 1 calc R . . . .
C65 C 0.7096(3) 1.01271(19) 0.10475(18) 0.0635(9) Uani 1 1 d . . . . .
H65 H 0.668920 0.999072 0.137830 0.076 Uiso 1 1 calc R . . . .
C135 C 0.3761(3) 0.41072(19) 0.33393(16) 0.0688(10) Uani 1 1 d . . . . .
H13D H 0.364523 0.442073 0.305314 0.103 Uiso 1 1 calc GR . . . .
H13E H 0.408389 0.445034 0.370240 0.103 Uiso 1 1 calc GR . . . .
H13F H 0.306215 0.372170 0.341345 0.103 Uiso 1 1 calc GR . . . .
C88 C 1.0151(4) -0.1601(2) 0.42369(14) 0.0699(11) Uani 1 1 d . . . . .
C66 C 0.7270(3) 1.08514(19) 0.08695(19) 0.0681(10) Uani 1 1 d . . . . .
H66 H 0.699175 1.121499 0.108232 0.082 Uiso 1 1 calc R . . . .
C61 C 1.0689(3) 1.0010(2) -0.20720(18) 0.0788(13) Uani 1 1 d . . . . .
H61 H 1.083058 1.051305 -0.218266 0.095 Uiso 1 1 calc R . . . .
C93 C 1.0550(4) -0.2219(2) 0.42039(15) 0.0826(13) Uani 1 1 d . . . . .
H93 H 1.128927 -0.212263 0.431375 0.099 Uiso 1 1 calc R . . . .
C95 C 1.4026(4) 0.1008(2) 0.55153(15) 0.0715(11) Uani 1 1 d . . . . .
H95 H 1.378691 0.142004 0.543835 0.086 Uiso 1 1 calc R . . . .
C124 C 0.3840(3) -0.2542(2) 0.2868(2) 0.0721(11) Uani 1 1 d . . . . .
H124 H 0.412365 -0.201832 0.278971 0.086 Uiso 1 1 calc R . . . .
C127 C 0.3055(3) -0.4040(2) 0.3113(2) 0.0793(12) Uani 1 1 d . . . . .
H127 H 0.277201 -0.455739 0.320450 0.095 Uiso 1 1 calc R . . . .
C99 C 1.3736(4) -0.0361(2) 0.54502(16) 0.0737(11) Uani 1 1 d . . . . .
H99 H 1.330537 -0.089167 0.532385 0.088 Uiso 1 1 calc R . . . .
C125 C 0.4547(3) -0.2944(2) 0.2945(2) 0.0791(12) Uani 1 1 d . . . . .
H125 H 0.530665 -0.269856 0.291200 0.095 Uiso 1 1 calc R . . . .
C89 C 0.9080(4) -0.1757(2) 0.40677(15) 0.0778(12) Uani 1 1 d . . . . .
H89 H 0.880861 -0.133706 0.408378 0.093 Uiso 1 1 calc R . . . .
C59 C 1.0820(3) 0.8745(2) -0.22483(16) 0.0784(12) Uani 1 1 d . . . . .
H59 H 1.104350 0.836952 -0.248505 0.094 Uiso 1 1 calc R . . . .
C92 C 0.9864(5) -0.2969(3) 0.40112(17) 0.0947(16) Uani 1 1 d . . . . .
H92 H 1.013496 -0.338879 0.399152 0.114 Uiso 1 1 calc R . . . .
C98 C 1.4710(4) -0.0174(3) 0.57710(18) 0.0841(13) Uani 1 1 d . . . . .
H98 H 1.493991 -0.058286 0.586454 0.101 Uiso 1 1 calc R . . . .
C60 C 1.1013(4) 0.9475(3) -0.24096(17) 0.0842(14) Uani 1 1 d . . . . .
H60 H 1.137254 0.960144 -0.275589 0.101 Uiso 1 1 calc R . . . .
C96 C 1.5002(4) 0.1188(3) 0.58268(17) 0.0830(12) Uani 1 1 d . . . . .
H96 H 1.543787 0.171786 0.595289 0.100 Uiso 1 1 calc R . . . .
C97 C 1.5343(4) 0.0584(3) 0.59548(18) 0.0849(13) Uani 1 1 d . . . . .
H97 H 1.601297 0.069997 0.616882 0.102 Uiso 1 1 calc R . . . .
C91 C 0.8802(5) -0.3121(2) 0.38478(17) 0.0909(15) Uani 1 1 d . . . . .
H91 H 0.834174 -0.364286 0.371540 0.109 Uiso 1 1 calc R . . . .
C90 C 0.8389(5) -0.2513(2) 0.38744(17) 0.0882(14) Uani 1 1 d . . . . .
H90 H 0.764935 -0.261429 0.376238 0.106 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C43 N42 C45 119.02(19) . . ?
C16 N42 C45 118.03(19) . . ?
C16 N42 C43 119.37(18) . . ?
C55 N54 C53 114.9(2) . . ?
C121 N120 C119 115.1(2) . . ?
C55 N56 C51 114.8(3) . . ?
C104 N107 C111 117.6(3) . . ?
C108 N107 C104 119.4(2) . . ?
C108 N107 C111 117.7(2) . . ?
C117 N118 C119 115.5(2) . . ?
C75 N71 C72 120.4(2) . . ?
C75 N71 C76 118.1(2) . . ?
C72 N71 C76 119.7(2) . . ?
C51 N52 C53 115.8(2) . . ?
C117 N122 C121 114.7(2) . . ?
C50 C45 N42 118.8(2) . . ?
C50 C45 C46 120.8(2) . . ?
C46 C45 N42 120.3(2) . . ?
N42 C43 C14 118.4(2) . . ?
C15 C43 N42 121.9(2) . . ?
C15 C43 C14 119.6(2) . . ?
C41 C16 N42 118.9(2) . . ?
C40 C16 N42 121.8(2) . . ?
C40 C16 C41 119.2(2) . . ?
C16 C41 C44 118.0(2) . . ?
C37 C41 C16 118.4(2) . . ?
C37 C41 C44 123.4(2) . . ?
C38 C35 C33 119.9(2) . . ?
C39 C35 C38 117.6(2) . . ?
C39 C35 C33 122.5(2) . . ?
C14 C38 C35 123.2(2) . . ?
C43 C14 C44 118.6(2) . . ?
C38 C14 C43 117.9(2) . . ?
C38 C14 C44 123.3(2) . . ?
C29 C27 C25 122.2(2) . . ?
C29 C27 C72 117.7(2) . . ?
C72 C27 C25 119.9(2) . . ?
C31 C29 C27 123.3(2) . . ?
C41 C37 C34 123.0(2) . . ?
C86 N145 C84 115.3(3) . . ?
C49 C48 C55 120.2(2) . . ?
C49 C48 C47 119.7(2) . . ?
C47 C48 C55 120.1(2) . . ?
C29 C31 C100 117.9(2) . . ?
C29 C31 C33 120.7(2) . . ?
C100 C31 C33 121.4(2) . . ?
C75 C23 C25 120.0(2) . . ?
C21 C23 C25 122.2(2) . . ?
C21 C23 C75 117.7(2) . . ?
C39 C15 C43 120.8(2) . . ?
C86 N144 C82 114.6(3) . . ?
N120 C119 N118 124.3(2) . . ?
N120 C119 C129 118.5(2) . . ?
N118 C119 C129 117.1(2) . . ?
C104 C26 C24 121.5(2) . . ?
C28 C26 C104 117.8(3) . . ?
C28 C26 C24 120.7(2) . . ?
C82 N146 C84 115.6(3) . . ?
N54 C55 C48 116.7(2) . . ?
N56 C55 N54 125.6(2) . . ?
N56 C55 C48 117.7(2) . . ?
C45 C50 C49 119.4(2) . . ?
C101 C100 C31 120.5(3) . . ?
C27 C25 C103 111.5(2) . . ?
C27 C25 C102 107.8(2) . . ?
C23 C25 C27 109.5(2) . . ?
C23 C25 C103 111.9(2) . . ?
C23 C25 C102 107.2(2) . . ?
C103 C25 C102 108.8(3) . . ?
N71 C75 C23 119.2(2) . . ?
C74 C75 N71 121.2(2) . . ?
C74 C75 C23 119.6(3) . . ?
C15 C39 C35 120.9(2) . . ?
C108 C22 C24 121.3(3) . . ?
C20 C22 C24 120.2(2) . . ?
C20 C22 C108 118.4(2) . . ?
C134 C129 C119 120.0(2) . . ?
C130 C129 C119 121.0(2) . . ?
C130 C129 C134 119.0(3) . . ?
C28 C30 C32 120.8(2) . . ?
C106 C30 C28 117.8(3) . . ?
C106 C30 C32 121.4(3) . . ?
C37 C34 C32 121.4(2) . . ?
C36 C34 C37 117.1(2) . . ?
C36 C34 C32 121.5(2) . . ?
C41 C44 C69 107.9(2) . . ?
C14 C44 C41 108.58(19) . . ?
C14 C44 C70 112.0(2) . . ?
C14 C44 C69 107.6(2) . . ?
C70 C44 C41 111.9(2) . . ?
C70 C44 C69 108.7(2) . . ?
C26 C104 N107 120.5(3) . . ?
C105 C104 N107 120.1(2) . . ?
C105 C104 C26 119.4(3) . . ?
C133 C134 C129 120.3(3) . . ?
C19 C21 C23 123.0(2) . . ?
N71 C72 C27 119.2(2) . . ?
C101 C72 N71 120.8(2) . . ?
C101 C72 C27 119.9(2) . . ?
C48 C49 C50 120.4(2) . . ?
C30 C28 C26 123.3(2) . . ?
C36 C40 C16 120.5(2) . . ?
C45 C46 C47 119.6(2) . . ?
N54 C53 C63 118.1(3) . . ?
N52 C53 N54 124.0(3) . . ?
N52 C53 C63 117.9(2) . . ?
C31 C33 C35 113.9(2) . . ?
C26 C24 C136 110.1(3) . . ?
C26 C24 C135 109.0(2) . . ?
C22 C24 C26 110.5(2) . . ?
C22 C24 C136 110.5(2) . . ?
C22 C24 C135 107.4(3) . . ?
C136 C24 C135 109.2(3) . . ?
N107 C108 C22 121.5(2) . . ?
N107 C108 C109 120.0(3) . . ?
C22 C108 C109 118.5(3) . . ?
C100 C101 C72 120.5(2) . . ?
C48 C47 C46 119.9(2) . . ?
C40 C36 C34 121.7(2) . . ?
C106 C105 C104 120.8(3) . . ?
C22 C20 C18 123.3(3) . . ?
C30 C106 C105 120.9(3) . . ?
N56 C51 C57 117.5(3) . . ?
N52 C51 N56 124.8(3) . . ?
N52 C51 C57 117.7(2) . . ?
N120 C121 N122 125.3(2) . . ?
N120 C121 C114 118.5(2) . . ?
N122 C121 C114 116.2(2) . . ?
N118 C117 N122 125.1(2) . . ?
N118 C117 C123 117.5(2) . . ?
N122 C117 C123 117.5(2) . . ?
C21 C19 C17 120.9(3) . . ?
C73 C19 C21 117.3(3) . . ?
C73 C19 C17 121.5(3) . . ?
C111 C116 C115 120.2(3) . . ?
C20 C18 C17 120.8(3) . . ?
C110 C18 C20 117.1(3) . . ?
C110 C18 C17 121.9(3) . . ?
C115 C114 C121 121.1(2) . . ?
C115 C114 C113 118.9(2) . . ?
C113 C114 C121 119.9(3) . . ?
C114 C115 C116 120.5(3) . . ?
C134 C133 C132 120.2(3) . . ?
C19 C17 C18 107.9(2) . . ?
C128 C123 C117 120.2(3) . . ?
C124 C123 C117 121.2(3) . . ?
C124 C123 C128 118.5(3) . . ?
C34 C32 C30 114.2(2) . . ?
C62 C57 C51 119.9(3) . . ?
C58 C57 C51 120.7(3) . . ?
C58 C57 C62 119.4(3) . . ?
C131 C130 C129 120.5(3) . . ?
C116 C111 N107 120.3(3) . . ?
C116 C111 C112 119.7(3) . . ?
C112 C111 N107 119.9(3) . . ?
C64 C63 C53 120.9(2) . . ?
C64 C63 C68 119.3(3) . . ?
C68 C63 C53 119.8(3) . . ?
C109 C110 C18 121.4(3) . . ?
C110 C109 C108 121.1(3) . . ?
C77 C76 N71 118.8(3) . . ?
C77 C76 C81 120.1(3) . . ?
C81 C76 N71 121.1(3) . . ?
C73 C74 C75 120.6(3) . . ?
C74 C73 C19 121.6(3) . . ?
C80 C79 C86 120.5(3) . . ?
C78 C79 C86 119.6(3) . . ?
C78 C79 C80 119.9(3) . . ?
C130 C131 C132 120.0(3) . . ?
N145 C86 N144 125.5(3) . . ?
N145 C86 C79 118.3(3) . . ?
N144 C86 C79 116.2(3) . . ?
C133 C132 C131 119.9(3) . . ?
C63 C64 C65 120.7(3) . . ?
C67 C68 C63 119.3(4) . . ?
C76 C77 C78 120.3(3) . . ?
C61 C62 C57 119.4(4) . . ?
C79 C80 C81 119.9(3) . . ?
C76 C81 C80 119.9(3) . . ?
C112 C113 C114 120.3(3) . . ?
C79 C78 C77 119.9(3) . . ?
C113 C112 C111 120.3(3) . . ?
C95 C94 C84 121.1(3) . . ?
C95 C94 C99 118.6(4) . . ?
C99 C94 C84 120.3(4) . . ?
N145 C84 C94 116.7(3) . . ?
N146 C84 N145 123.9(4) . . ?
N146 C84 C94 119.4(3) . . ?
N144 C82 C88 115.7(4) . . ?
N146 C82 N144 125.1(4) . . ?
N146 C82 C88 119.2(3) . . ?
C127 C126 C125 119.3(3) . . ?
C57 C58 C59 120.2(3) . . ?
C66 C67 C68 121.3(3) . . ?
C123 C128 C127 120.8(3) . . ?
C64 C65 C66 119.7(4) . . ?
C93 C88 C82 120.3(4) . . ?
C89 C88 C82 120.6(3) . . ?
C89 C88 C93 119.1(4) . . ?
C67 C66 C65 119.8(3) . . ?
C60 C61 C62 120.9(4) . . ?
C92 C93 C88 119.4(5) . . ?
C94 C95 C96 121.6(4) . . ?
C123 C124 C125 120.8(3) . . ?
C126 C127 C128 120.7(3) . . ?
C98 C99 C94 119.2(4) . . ?
C126 C125 C124 119.8(3) . . ?
C88 C89 C90 121.4(4) . . ?
C60 C59 C58 120.2(4) . . ?
C91 C92 C93 121.3(4) . . ?
C97 C98 C99 121.4(4) . . ?
C61 C60 C59 119.9(4) . . ?
C95 C96 C97 119.4(5) . . ?
C98 C97 C96 119.6(5) . . ?
C92 C91 C90 120.2(5) . . ?
C89 C90 C91 118.6(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N42 C45 1.444(3) . ?
N42 C43 1.410(3) . ?
N42 C16 1.409(3) . ?
N54 C55 1.341(4) . ?
N54 C53 1.346(3) . ?
N120 C119 1.345(3) . ?
N120 C121 1.334(3) . ?
N56 C55 1.332(4) . ?
N56 C51 1.343(3) . ?
N107 C104 1.422(4) . ?
N107 C108 1.398(4) . ?
N107 C111 1.442(3) . ?
N118 C119 1.347(3) . ?
N118 C117 1.328(3) . ?
N71 C75 1.406(4) . ?
N71 C72 1.407(3) . ?
N71 C76 1.441(3) . ?
N52 C53 1.345(4) . ?
N52 C51 1.331(4) . ?
N122 C121 1.344(3) . ?
N122 C117 1.344(3) . ?
C45 C50 1.373(4) . ?
C45 C46 1.386(4) . ?
C43 C14 1.412(3) . ?
C43 C15 1.388(3) . ?
C16 C41 1.409(3) . ?
C16 C40 1.396(3) . ?
C41 C37 1.381(3) . ?
C41 C44 1.526(3) . ?
C35 C38 1.392(4) . ?
C35 C39 1.391(3) . ?
C35 C33 1.517(3) . ?
C38 C14 1.388(3) . ?
C14 C44 1.520(3) . ?
C27 C29 1.382(3) . ?
C27 C25 1.528(4) . ?
C27 C72 1.409(3) . ?
C29 C31 1.381(4) . ?
C37 C34 1.399(4) . ?
N145 C86 1.332(5) . ?
N145 C84 1.354(4) . ?
C48 C55 1.487(3) . ?
C48 C49 1.383(4) . ?
C48 C47 1.388(4) . ?
C31 C100 1.396(4) . ?
C31 C33 1.517(4) . ?
C23 C25 1.521(4) . ?
C23 C75 1.407(4) . ?
C23 C21 1.394(4) . ?
C15 C39 1.385(4) . ?
N144 C86 1.338(5) . ?
N144 C82 1.342(4) . ?
C119 C129 1.470(4) . ?
C26 C104 1.407(3) . ?
C26 C28 1.387(4) . ?
C26 C24 1.529(4) . ?
N146 C84 1.339(5) . ?
N146 C82 1.339(5) . ?
C50 C49 1.394(3) . ?
C100 C101 1.384(4) . ?
C25 C103 1.532(4) . ?
C25 C102 1.549(4) . ?
C75 C74 1.388(4) . ?
C22 C24 1.526(4) . ?
C22 C108 1.404(4) . ?
C22 C20 1.383(4) . ?
C129 C134 1.409(4) . ?
C129 C130 1.391(4) . ?
C30 C28 1.384(4) . ?
C30 C106 1.381(4) . ?
C30 C32 1.517(4) . ?
C34 C36 1.386(4) . ?
C34 C32 1.516(4) . ?
C44 C70 1.526(3) . ?
C44 C69 1.545(4) . ?
C104 C105 1.392(4) . ?
C134 C133 1.379(4) . ?
C21 C19 1.387(4) . ?
C72 C101 1.391(4) . ?
C40 C36 1.378(4) . ?
C46 C47 1.392(3) . ?
C53 C63 1.475(4) . ?
C24 C136 1.540(4) . ?
C24 C135 1.540(4) . ?
C108 C109 1.410(4) . ?
C105 C106 1.382(4) . ?
C20 C18 1.399(4) . ?
C51 C57 1.474(4) . ?
C121 C114 1.487(4) . ?
C117 C123 1.485(4) . ?
C19 C17 1.507(4) . ?
C19 C73 1.384(4) . ?
C116 C115 1.394(4) . ?
C116 C111 1.371(4) . ?
C18 C17 1.518(4) . ?
C18 C110 1.382(4) . ?
C114 C115 1.387(4) . ?
C114 C113 1.394(4) . ?
C133 C132 1.389(5) . ?
C123 C128 1.372(4) . ?
C123 C124 1.366(4) . ?
C57 C62 1.398(4) . ?
C57 C58 1.376(5) . ?
C130 C131 1.388(4) . ?
C111 C112 1.389(4) . ?
C63 C64 1.384(5) . ?
C63 C68 1.405(4) . ?
C110 C109 1.371(5) . ?
C76 C77 1.367(5) . ?
C76 C81 1.381(5) . ?
C74 C73 1.373(4) . ?
C79 C86 1.488(4) . ?
C79 C80 1.381(5) . ?
C79 C78 1.379(5) . ?
C131 C132 1.393(5) . ?
C64 C65 1.387(5) . ?
C68 C67 1.382(5) . ?
C77 C78 1.394(4) . ?
C62 C61 1.388(5) . ?
C80 C81 1.393(4) . ?
C113 C112 1.385(4) . ?
C94 C84 1.476(5) . ?
C94 C95 1.374(6) . ?
C94 C99 1.412(4) . ?
C82 C88 1.474(6) . ?
C126 C127 1.359(5) . ?
C126 C125 1.373(5) . ?
C58 C59 1.386(5) . ?
C67 C66 1.370(6) . ?
C128 C127 1.377(5) . ?
C65 C66 1.392(5) . ?
C88 C93 1.399(5) . ?
C88 C89 1.377(6) . ?
C61 C60 1.359(6) . ?
C93 C92 1.374(6) . ?
C95 C96 1.382(6) . ?
C124 C125 1.392(5) . ?
C99 C98 1.388(6) . ?
C89 C90 1.386(6) . ?
C59 C60 1.381(6) . ?
C92 C91 1.364(7) . ?
C98 C97 1.362(7) . ?
C96 C97 1.396(6) . ?
C91 C90 1.393(6) . ?
