#------------------------------------------------------------------------------
#$Date: 2025-08-05 19:41:53 +0300 (Tue, 05 Aug 2025) $
#$Revision: 301468 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/07/7250770.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_7250770
loop_
_publ_author_name
'Wang, Ruixin'
'Yang, Puxi'
'Chen, Huizhi'
'Lan, Songming'
'Li, Haoyu'
'Fan, Wei'
'Gao, Guangpeng'
'Li, Xiaofang'
_publ_section_title
;
 Effects of diphenyl-vinyl-substituted diketopyrrolopyrrole isomers on
 stacking and luminescence.
;
_journal_issue                   29
_journal_name_full               'RSC advances'
_journal_page_first              23681
_journal_page_last               23686
_journal_paper_doi               10.1039/d5ra03935e
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C H Cl3, C50 H56 N2 O2'
_chemical_formula_sum            'C51 H57 Cl3 N2 O2'
_chemical_formula_weight         836.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-07
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-02-15 deposited with the CCDC.	2025-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.653(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.8626(8)
_cell_length_b                   9.8820(2)
_cell_length_c                   31.4686(7)
_cell_measurement_reflns_used    18734
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      76.5230
_cell_measurement_theta_min      2.9160
_cell_volume                     8849.2(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -39.00   0.50   10.00    --  -47.28 -48.00  83.00  150
  2  ω    -38.00 -12.00   0.50   10.00    --  -47.28  48.00-128.00   52
  3  ω     53.00  78.00   0.50   10.00    --   47.28  48.00-128.00   50
  4  ω    -23.00  40.00   0.50   10.00    --   47.28 -48.00  83.00  126
  5  ω   -174.00-148.00   0.50   40.00    -- -104.00 -48.00  83.00   52
  6  ω     93.00 174.00   0.50   40.00    --  104.75  48.00-128.00  162
  7  ω    -66.00  24.00   0.50   10.00    --  -47.28  77.00-120.00  180
  8  ω    -21.00  15.00   0.50   10.00    --  -47.28  19.00  30.00   72
  9  ω    -63.00 -36.00   0.50   40.00    -- -104.00  57.00 150.00   54
 10  ω    -62.00 -36.00   0.50   40.00    -- -104.00  57.00  60.00   52
 11  ω   -171.00-145.00   0.50   40.00    -- -104.00 -38.00 -30.00   52
 12  ω    -98.00 -39.00   0.50   40.00    -- -104.00  77.00 -90.00  118
 13  ω   -131.00-106.00   0.50   40.00    -- -104.00 -38.00 -30.00   50
 14  ω    -64.00 -39.00   0.50   40.00    -- -104.00  57.00-120.00   50
 15  ω    -64.00 -36.00   0.50   40.00    -- -104.00  57.00  90.00   56
 16  ω   -170.00-127.00   0.50   40.00    -- -104.00 -57.00-180.00   86
 17  ω   -122.00 -96.00   0.50   40.00    -- -104.00 -57.00-180.00   52
 18  ω   -107.00 -60.00   0.50   40.00    -- -104.00 125.00 -30.00   94
 19  ω    -59.00 -33.00   0.50   40.00    -- -104.00  57.00 120.00   52
 20  ω     34.00  68.00   0.50   40.00    --  104.75 -57.00 -60.00   68
 21  ω     37.00 107.00   0.50   40.00    --  104.75 -77.00  30.00  140
 22  ω     33.00  68.00   0.50   40.00    --  104.75 -57.00  90.00   70
 23  ω     93.00 172.00   0.50   40.00    --  104.75  57.00 150.00  158
 24  ω     36.00  63.00   0.50   40.00    --  104.75 -57.00 120.00   54
 25  ω     38.00  64.00   0.50   40.00    --  104.75 -57.00 -90.00   52
 26  ω     37.00  66.00   0.50   40.00    --  104.75 -57.00 150.00   58
 27  ω     36.00  64.00   0.50   40.00    --  104.75 -57.00 -30.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0373232000
_diffrn_orient_matrix_UB_12      0.0846666000
_diffrn_orient_matrix_UB_13      0.0341583000
_diffrn_orient_matrix_UB_21      0.0361718000
_diffrn_orient_matrix_UB_22      -0.0352013000
_diffrn_orient_matrix_UB_23      -0.0243018000
_diffrn_orient_matrix_UB_31      -0.0151314000
_diffrn_orient_matrix_UB_32      0.1260274000
_diffrn_orient_matrix_UB_33      -0.0297566000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            62171
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.022
_diffrn_reflns_theta_min         2.443
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.196
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       plate
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.782
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1053
_refine_ls_number_reflns         17716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.782
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.1069
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2811
_refine_ls_wR_factor_ref         0.2960
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11073
_reflns_number_total             17716
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra03935e2.cif
_cod_data_source_block           c26-4dp-dpp_auto
_cod_database_code               7250770
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O'
_chemical_oxdiff_usercomment     'C H N O'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.734
_shelx_estimated_absorpt_t_min   0.514
_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 Ternary CH refined with riding coordinates:
 C110(H110), C83(H83), C56(H56), C48(H48), C2(H2), C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C109(H10A,H10B), C47(H47A,H47B), C55(H55A,H55B), C82(H82A,H82B), C88(H88A,
 H88B), C115(H11A,H11B), C58(H58A,H58B), C61(H61A,H61B), C53(H53A,H53B),
 C57(H57A,H57B), C111(H11C,H11D), C49(H49A,H49B), C112(H11E,H11F), C84(H84A,
 H84B), C85(H85A,H85B), C50(H50A,H50B), C59(H59A,H59B), C113(H11J,H11K),
 C86(H86A,H86B), C51(H51A,H51B)
2.c Aromatic/amide H refined with riding coordinates:
 C102(H102), C75(H75), C74(H74), C91(H91), C95(H95), C103(H103), C76(H76),
 C92(H92), C44(H44), C34(H34), C97(H97), C64(H64), C65(H65), C20(H20), C32(H32),
  C94(H94), C68(H68), C18(H18), C24(H24), C23(H23), C17(H17), C35(H35),
 C101(H101), C26(H26), C21(H21), C38(H38), C100(H100), C73(H73), C67(H67),
 C37(H37), C98(H98), C31(H31), C99(H99), C29(H29), C43(H43), C72(H72), C30(H30),
  C27(H27), C28(H28), C42(H42), C40(H40), C70(H70), C71(H71), C41(H41)
2.d Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C116(H11G,H11H,H11I), C54(H54A,H54B,H54C), C89(H89A,H89B,
 H89C), C114(H11L,H11M,H11N), C60(H60A,H60B,H60C), C52(H52A,H52B,H52C),
 C87(H87A,H87B,H87C)
;
_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 3.256
_oxdiff_exptl_absorpt_empirical_full_min 0.488
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Cl1 Cl 0.27447(4) 0.30249(16) 0.29839(4) 0.0698(4) Uani 1 1 d . . . . .
Cl5 Cl 0.27152(4) 0.94121(17) 0.79774(4) 0.0752(4) Uani 1 1 d . . . . .
Cl4 Cl 0.28470(5) 0.16800(15) 0.22027(5) 0.0750(4) Uani 1 1 d . . . . .
Cl3 Cl 0.28983(4) 0.45701(15) 0.22596(5) 0.0774(4) Uani 1 1 d . . . . .
Cl8 Cl 0.28361(5) 1.08176(16) 0.72127(5) 0.0831(4) Uani 1 1 d . . . . .
Cl7 Cl 0.28672(5) 0.79216(16) 0.72421(5) 0.0817(4) Uani 1 1 d . . . . .
O45 O 0.54187(8) 0.9570(3) 0.56754(7) 0.0337(6) Uani 1 1 d . . . . .
O81 O 0.54365(8) 0.7936(3) 0.06818(8) 0.0349(6) Uani 1 1 d . . . . .
O108 O 0.45457(8) 0.7091(3) -0.06626(8) 0.0365(6) Uani 1 1 d . . . . .
O46 O 0.45365(8) 0.5411(3) 0.43294(7) 0.0367(6) Uani 1 1 d . . . . .
N16 N 0.44309(9) 0.6087(3) 0.50016(9) 0.0300(6) Uani 1 1 d . . . . .
N12 N 0.55349(9) 0.8854(3) 0.50106(9) 0.0306(7) Uani 1 1 d . . . . .
N107 N 0.44450(9) 0.6354(3) 0.00077(9) 0.0304(7) Uani 1 1 d . . . . .
N80 N 0.55552(10) 0.8622(3) 0.00138(9) 0.0314(7) Uani 1 1 d . . . . .
C39 C 0.59463(11) 0.5869(3) 0.24285(11) 0.0285(7) Uani 1 1 d . . . . .
C14 C 0.49950(12) 0.7212(4) 0.48009(10) 0.0304(8) Uani 1 1 d . . . . .
C33 C 0.58001(11) 0.6088(3) 0.28326(10) 0.0256(7) Uani 1 1 d . . . . .
C96 C 0.42227(11) 0.3284(3) 0.26640(10) 0.0254(7) Uani 1 1 d . . . . .
C63 C 0.58290(11) 1.1377(3) -0.21637(11) 0.0283(7) Uani 1 1 d . . . . .
C102 C 0.46278(11) 0.4182(4) 0.10056(10) 0.0309(8) Uani 1 1 d . . . . .
H102 H 0.483430 0.354129 0.093925 0.037 Uiso 1 1 calc R U . . .
C10 C 0.49705(11) 0.7733(4) 0.52136(10) 0.0286(7) Uani 1 1 d . . . . .
C19 C 0.42583(11) 0.8934(3) 0.72170(10) 0.0280(7) Uani 1 1 d . . . . .
C36 C 0.55260(11) 0.6538(4) 0.36057(11) 0.0303(8) Uani 1 1 d . . . . .
C69 C 0.59782(11) 1.1637(3) -0.25678(11) 0.0276(7) Uani 1 1 d . . . . .
C90 C 0.43013(11) 0.3493(3) 0.22257(10) 0.0270(7) Uani 1 1 d . . . . .
C22 C 0.44704(11) 0.8425(4) 0.64164(11) 0.0298(7) Uani 1 1 d . . . . .
C25 C 0.41837(11) 0.9152(4) 0.76556(11) 0.0299(7) Uani 1 1 d . . . . .
C93 C 0.44930(11) 0.3948(4) 0.14109(10) 0.0273(7) Uani 1 1 d . . . . .
C77 C 0.53304(12) 0.8671(4) 0.03548(11) 0.0313(8) Uani 1 1 d . . . . .
C75 C 0.53710(11) 1.0637(4) -0.10188(11) 0.0314(8) Uani 1 1 d . . . . .
H75 H 0.512571 1.120785 -0.099065 0.038 Uiso 1 1 calc R U . . .
C104 C 0.46615(12) 0.6345(4) -0.03395(11) 0.0322(8) Uani 1 1 d . . . . .
C66 C 0.55401(11) 1.0867(4) -0.14021(10) 0.0299(7) Uani 1 1 d . . . . .
C74 C 0.56491(11) 1.1934(3) -0.29785(11) 0.0289(7) Uani 1 1 d . . . . .
H74 H 0.532641 1.201220 -0.299788 0.035 Uiso 1 1 calc R U . . .
C91 C 0.40865(11) 0.4545(4) 0.19439(11) 0.0314(7) Uani 1 1 d . . . . .
H91 H 0.386988 0.511257 0.202674 0.038 Uiso 1 1 calc R U . . .
C95 C 0.46054(11) 0.2645(4) 0.20858(11) 0.0299(7) Uani 1 1 d . . . . .
H95 H 0.475016 0.190218 0.226766 0.036 Uiso 1 1 calc R U . . .
C103 C 0.44850(11) 0.5224(4) 0.07180(10) 0.0294(7) Uani 1 1 d . . . . .
H103 H 0.427220 0.586646 0.077247 0.035 Uiso 1 1 calc R U . . .
C76 C 0.55304(11) 0.9692(4) -0.07025(10) 0.0306(8) Uani 1 1 d . . . . .
H76 H 0.576632 0.908548 -0.073114 0.037 Uiso 1 1 calc R U . . .
C92 C 0.41803(12) 0.4789(4) 0.15447(11) 0.0329(8) Uani 1 1 d . . . . .
H92 H 0.403281 0.552567 0.136146 0.039 Uiso 1 1 calc R U . . .
C44 C 0.56123(11) 0.5570(3) 0.20159(11) 0.0294(7) Uani 1 1 d . . . . .
H44 H 0.529030 0.548304 0.199809 0.035 Uiso 1 1 calc R U . . .
C34 C 0.54406(12) 0.5317(4) 0.29131(11) 0.0309(7) Uani 1 1 d . . . . .
H34 H 0.528619 0.463708 0.270734 0.037 Uiso 1 1 calc R U . . .
C97 C 0.42361(11) 0.2004(3) 0.28468(10) 0.0281(7) Uani 1 1 d . . . . .
H97 H 0.428228 0.123976 0.268193 0.034 Uiso 1 1 calc R U . . .
C79 C 0.53623(12) 0.9552(4) -0.03230(11) 0.0311(8) Uani 1 1 d . . . . .
C9 C 0.46258(11) 0.7044(4) 0.53336(10) 0.0282(7) Uani 1 1 d . . . . .
C64 C 0.60550(11) 1.0404(4) -0.18511(11) 0.0318(7) Uani 1 1 d . . . . .
H64 H 0.631170 0.991403 -0.189360 0.038 Uiso 1 1 calc R U . . .
C106 C 0.46431(11) 0.5397(4) 0.03326(11) 0.0305(8) Uani 1 1 d . . . . .
C65 C 0.59118(11) 1.0139(4) -0.14793(11) 0.0316(8) Uani 1 1 d . . . . .
H65 H 0.606697 0.945720 -0.127464 0.038 Uiso 1 1 calc R U . . .
C78 C 0.50126(12) 1.0261(4) -0.02061(10) 0.0314(8) Uani 1 1 d . . . . .
C105 C 0.49920(11) 0.4713(4) 0.02050(10) 0.0317(8) Uani 1 1 d . . . . .
C15 C 0.46495(12) 0.6151(4) 0.46581(11) 0.0311(8) Uani 1 1 d . . . . .
C11 C 0.53127(12) 0.8803(4) 0.53530(11) 0.0295(7) Uani 1 1 d . . . . .
C13 C 0.53427(12) 0.7895(4) 0.46809(10) 0.0301(7) Uani 1 1 d . . . . .
C20 C 0.45732(12) 0.9777(4) 0.70845(11) 0.0321(8) Uani 1 1 d . . . . .
H20 H 0.471523 1.052662 0.726414 0.039 Uiso 1 1 calc R U . . .
C32 C 0.53664(12) 0.6741(4) 0.39927(11) 0.0321(8) Uani 1 1 d . . . . .
H32 H 0.514636 0.610767 0.403890 0.039 Uiso 1 1 calc R U . . .
C94 C 0.46979(11) 0.2872(4) 0.16871(11) 0.0294(7) Uani 1 1 d . . . . .
H94 H 0.490547 0.228254 0.159988 0.035 Uiso 1 1 calc R U . . .
C68 C 0.54563(12) 1.2102(4) -0.20896(11) 0.0322(8) Uani 1 1 d . . . . .
H68 H 0.529796 1.277177 -0.229757 0.039 Uiso 1 1 calc R U . . .
C18 C 0.46154(12) 0.8189(4) 0.60226(11) 0.0309(8) Uani 1 1 d . . . . .
H18 H 0.483945 0.879972 0.597154 0.037 Uiso 1 1 calc R U . . .
C24 C 0.40449(12) 0.7857(4) 0.69367(11) 0.0309(7) Uani 1 1 d . . . . .
H24 H 0.382801 0.728902 0.701863 0.037 Uiso 1 1 calc R U . . .
C23 C 0.41465(12) 0.7615(4) 0.65438(11) 0.0312(7) Uani 1 1 d . . . . .
H23 H 0.399520 0.688991 0.635688 0.037 Uiso 1 1 calc R U . . .
C17 C 0.44623(12) 0.7182(4) 0.57195(10) 0.0306(7) Uani 1 1 d . . . . .
H17 H 0.424090 0.654781 0.576247 0.037 Uiso 1 1 calc R U . . .
C35 C 0.53094(12) 0.5552(4) 0.32978(11) 0.0327(8) Uani 1 1 d . . . . .
H35 H 0.506558 0.502222 0.334947 0.039 Uiso 1 1 calc R U . . .
C109 C 0.40542(12) 0.7236(4) -0.00020(12) 0.0344(8) Uani 1 1 d . . . . .
H10A H 0.403149 0.795730 -0.022585 0.041 Uiso 1 1 calc R U . . .
H10B H 0.411334 0.767271 0.029301 0.041 Uiso 1 1 calc R U . . .
C101 C 0.41446(11) 0.4394(3) 0.29097(10) 0.0298(7) Uani 1 1 d . . . . .
H101 H 0.412129 0.527776 0.278568 0.036 Uiso 1 1 calc R U . . .
C47 C 0.59233(12) 0.9732(4) 0.50270(11) 0.0336(8) Uani 1 1 d . . . . .
H47A H 0.593749 1.045645 0.524800 0.040 Uiso 1 1 calc R U . . .
H47B H 0.586764 1.016644 0.473196 0.040 Uiso 1 1 calc R U . . .
C26 C 0.41160(12) 0.8052(3) 0.79110(11) 0.0315(7) Uani 1 1 d . . . . .
H26 H 0.409464 0.716381 0.779128 0.038 Uiso 1 1 calc R U . . .
C21 C 0.46751(12) 0.9506(4) 0.66885(11) 0.0340(8) Uani 1 1 d . . . . .
H21 H 0.488966 1.007354 0.660289 0.041 Uiso 1 1 calc R U . . .
C38 C 0.60192(12) 0.7080(4) 0.31426(11) 0.0323(8) Uani 1 1 d . . . . .
H38 H 0.626571 0.760399 0.309389 0.039 Uiso 1 1 calc R U . . .
C100 C 0.41013(12) 0.4213(3) 0.33326(10) 0.0315(7) Uani 1 1 d . . . . .
H100 H 0.405633 0.497487 0.349902 0.038 Uiso 1 1 calc R U . . .
C55 C 0.40376(11) 0.5221(4) 0.49827(10) 0.0312(8) Uani 1 1 d . . . . .
H55A H 0.409088 0.478321 0.527689 0.037 Uiso 1 1 calc R U . . .
H55B H 0.402126 0.449787 0.476073 0.037 Uiso 1 1 calc R U . . .
C73 C 0.57847(13) 1.2114(3) -0.33555(11) 0.0330(7) Uani 1 1 d . . . . .
H73 H 0.555518 1.228088 -0.363441 0.040 Uiso 1 1 calc R U . . .
C67 C 0.53170(12) 1.1849(4) -0.17148(12) 0.0345(8) Uani 1 1 d . . . . .
H67 H 0.506449 1.235349 -0.166951 0.041 Uiso 1 1 calc R U . . .
C82 C 0.59515(11) 0.7733(4) 0.00418(12) 0.0326(8) Uani 1 1 d . . . . .
H82A H 0.590027 0.726576 -0.024736 0.039 Uiso 1 1 calc R U . . .
H82B H 0.597060 0.703525 0.027247 0.039 Uiso 1 1 calc R U . . .
C37 C 0.58829(12) 0.7311(4) 0.35200(11) 0.0329(8) Uani 1 1 d . . . . .
H37 H 0.603316 0.800196 0.372317 0.039 Uiso 1 1 calc R U . . .
C98 C 0.41834(12) 0.1817(3) 0.32658(11) 0.0315(7) Uani 1 1 d . . . . .
H98 H 0.418850 0.092895 0.338313 0.038 Uiso 1 1 calc R U . . .
C31 C 0.55034(12) 0.7756(4) 0.42945(11) 0.0330(8) Uani 1 1 d . . . . .
H31 H 0.571702 0.841098 0.424899 0.040 Uiso 1 1 calc R U . . .
C99 C 0.41231(11) 0.2928(4) 0.35142(10) 0.0309(7) Uani 1 1 d . . . . .
H99 H 0.409712 0.280756 0.380526 0.037 Uiso 1 1 calc R U . . .
C29 C 0.41575(12) 1.0641(4) 0.82643(11) 0.0356(8) Uani 1 1 d . . . . .
H29 H 0.416572 1.152782 0.838292 0.043 Uiso 1 1 calc R U . . .
C43 C 0.57481(12) 0.5401(4) 0.16367(11) 0.0334(7) Uani 1 1 d . . . . .
H43 H 0.551846 0.522092 0.135894 0.040 Uiso 1 1 calc R U . . .
C72 C 0.62543(13) 1.2052(4) -0.33281(11) 0.0368(8) Uani 1 1 d . . . . .
H72 H 0.634957 1.219257 -0.358660 0.044 Uiso 1 1 calc R U . . .
C30 C 0.42006(12) 1.0448(3) 0.78394(11) 0.0321(7) Uani 1 1 d . . . . .
H30 H 0.424226 1.121009 0.767144 0.038 Uiso 1 1 calc R U . . .
C27 C 0.40797(12) 0.8244(4) 0.83355(11) 0.0354(8) Uani 1 1 d . . . . .
H27 H 0.403899 0.748446 0.850512 0.042 Uiso 1 1 calc R U . . .
C28 C 0.41021(12) 0.9520(4) 0.85138(11) 0.0359(8) Uani 1 1 d . . . . .
H28 H 0.407993 0.963933 0.880627 0.043 Uiso 1 1 calc R U . . .
C110 C 0.35822(12) 0.6456(4) -0.01182(11) 0.0356(8) Uani 1 1 d . . . . .
H110 H 0.364148 0.561287 0.006595 0.043 Uiso 1 1 calc R U . . .
C83 C 0.64213(12) 0.8522(4) 0.01589(12) 0.0381(9) Uani 1 1 d . . . . .
H83 H 0.636691 0.933981 -0.003744 0.046 Uiso 1 1 calc R U . . .
C88 C 0.65705(13) 0.9026(4) 0.06417(12) 0.0397(9) Uani 1 1 d . . . . .
H88A H 0.685253 0.960198 0.068834 0.048 Uiso 1 1 calc R U . . .
H88B H 0.631640 0.960659 0.068220 0.048 Uiso 1 1 calc R U . . .
C42 C 0.62144(13) 0.5493(4) 0.16600(11) 0.0386(8) Uani 1 1 d . . . . .
H42 H 0.630749 0.537364 0.139932 0.046 Uiso 1 1 calc R U . . .
C56 C 0.35625(12) 0.5973(4) 0.48579(11) 0.0344(8) Uani 1 1 d . . . . .
H56 H 0.361794 0.681899 0.504063 0.041 Uiso 1 1 calc R U . . .
C115 C 0.34175(13) 0.6012(4) -0.06062(12) 0.0401(9) Uani 1 1 d . . . . .
H11A H 0.367622 0.550536 -0.066945 0.048 Uiso 1 1 calc R U . . .
H11B H 0.315098 0.537778 -0.064736 0.048 Uiso 1 1 calc R U . . .
C40 C 0.64154(11) 0.5946(4) 0.24457(11) 0.0382(8) Uani 1 1 d . . . . .
H40 H 0.664827 0.612837 0.272134 0.046 Uiso 1 1 calc R U . . .
C48 C 0.64005(12) 0.8992(4) 0.51520(12) 0.0383(9) Uani 1 1 d . . . . .
H48 H 0.635096 0.816167 0.496165 0.046 Uiso 1 1 calc R U . . .
C58 C 0.32587(13) 0.5221(5) 0.54964(13) 0.0473(10) Uani 1 1 d . . . . .
H58A H 0.356951 0.483493 0.565820 0.057 Uiso 1 1 calc R U . . .
H58B H 0.325966 0.618158 0.558646 0.057 Uiso 1 1 calc R U . . .
C61 C 0.34031(13) 0.6432(4) 0.43667(12) 0.0384(8) Uani 1 1 d . . . . .
H61A H 0.313917 0.707619 0.432380 0.046 Uiso 1 1 calc R U . . .
H61B H 0.366558 0.692605 0.430591 0.046 Uiso 1 1 calc R U . . .
C53 C 0.65542(13) 0.8494(4) 0.56382(12) 0.0366(8) Uani 1 1 d . . . . .
H53A H 0.630298 0.790639 0.568141 0.044 Uiso 1 1 calc R U . . .
H53B H 0.683868 0.792790 0.568568 0.044 Uiso 1 1 calc R U . . .
C70 C 0.64512(12) 1.1567(4) -0.25459(12) 0.0405(9) Uani 1 1 d . . . . .
H70 H 0.668220 1.136795 -0.227066 0.049 Uiso 1 1 calc R U . . .
C57 C 0.31963(13) 0.5165(4) 0.49998(13) 0.0413(9) Uani 1 1 d . . . . .
H57A H 0.288012 0.551431 0.483661 0.050 Uiso 1 1 calc R U . . .
H57B H 0.321071 0.420840 0.491164 0.050 Uiso 1 1 calc R U . . .
C111 C 0.32171(13) 0.7268(5) 0.00211(12) 0.0429(9) Uani 1 1 d . . . . .
H11C H 0.323537 0.822771 -0.006285 0.051 Uiso 1 1 calc R U . . .
H11D H 0.289998 0.692950 -0.014374 0.051 Uiso 1 1 calc R U . . .
C71 C 0.65838(13) 1.1786(5) -0.29243(12) 0.0483(10) Uani 1 1 d . . . . .
H71 H 0.690717 1.175198 -0.290560 0.058 Uiso 1 1 calc R U . . .
C49 C 0.67665(13) 0.9830(5) 0.50260(14) 0.0469(10) Uani 1 1 d . . . . .
H49A H 0.708242 0.948410 0.519161 0.056 Uiso 1 1 calc R U . . .
H49B H 0.674607 1.077647 0.512130 0.056 Uiso 1 1 calc R U . . .
C112 C 0.32826(13) 0.7187(4) 0.05189(13) 0.0430(9) Uani 1 1 d . . . . .
H11E H 0.329189 0.622139 0.060550 0.052 Uiso 1 1 calc R U . . .
H11F H 0.359053 0.758971 0.068111 0.052 Uiso 1 1 calc R U . . .
C41 C 0.65462(13) 0.5759(5) 0.20638(12) 0.0458(10) Uani 1 1 d . . . . .
H41 H 0.686853 0.581526 0.208004 0.055 Uiso 1 1 calc R U . . .
C84 C 0.67951(13) 0.7679(5) 0.00474(13) 0.0453(10) Uani 1 1 d . . . . .
H84A H 0.677544 0.673514 0.014591 0.054 Uiso 1 1 calc R U . . .
H84B H 0.710912 0.803563 0.021371 0.054 Uiso 1 1 calc R U . . .
C62 C 0.32504(15) 0.5316(4) 0.40321(13) 0.0473(10) Uani 1 1 d . . . . .
H62A H 0.316497 0.569604 0.373041 0.071 Uiso 1 1 calc R U . . .
H62B H 0.297779 0.485259 0.407631 0.071 Uiso 1 1 calc R U . . .
H62C H 0.350834 0.466906 0.407048 0.071 Uiso 1 1 calc R U . . .
C85 C 0.67422(14) 0.7684(5) -0.04534(14) 0.0504(11) Uani 1 1 d . . . . .
H85A H 0.643588 0.727175 -0.061538 0.061 Uiso 1 1 calc R U . . .
H85B H 0.673606 0.863519 -0.055415 0.061 Uiso 1 1 calc R U . . .
C116 C 0.32639(15) 0.7145(5) -0.09490(13) 0.0497(10) Uani 1 1 d . . . . .
H11G H 0.315527 0.675540 -0.124919 0.074 Uiso 1 1 calc R U . . .
H11H H 0.353014 0.775019 -0.092655 0.074 Uiso 1 1 calc R U . . .
H11I H 0.300753 0.765866 -0.089131 0.074 Uiso 1 1 calc R U . . .
C50 C 0.67152(14) 0.9819(6) 0.45292(14) 0.0557(12) Uani 1 1 d . . . . .
H50A H 0.670748 0.886742 0.442910 0.067 Uiso 1 1 calc R U . . .
H50B H 0.640988 1.023583 0.436641 0.067 Uiso 1 1 calc R U . . .
C54 C 0.66586(16) 0.9575(5) 0.59886(14) 0.0510(10) Uani 1 1 d . . . . .
H54A H 0.691128 1.015727 0.595470 0.076 Uiso 1 1 calc R U . . .
H54B H 0.675683 0.915591 0.628474 0.076 Uiso 1 1 calc R U . . .
H54C H 0.637580 1.012032 0.595558 0.076 Uiso 1 1 calc R U . . .
C89 C 0.66798(16) 0.7950(5) 0.09999(14) 0.0537(11) Uani 1 1 d . . . . .
H89A H 0.691992 0.733591 0.095655 0.081 Uiso 1 1 calc R U . . .
H89B H 0.639376 0.743697 0.098186 0.081 Uiso 1 1 calc R U . . .
H89C H 0.679657 0.837944 0.129361 0.081 Uiso 1 1 calc R U . . .
C59 C 0.28870(15) 0.4479(5) 0.56400(16) 0.0570(12) Uani 1 1 d . . . . .
H59A H 0.292516 0.349317 0.560781 0.068 Uiso 1 1 calc R U . . .
H59B H 0.257253 0.473923 0.544249 0.068 Uiso 1 1 calc R U . . .
C113 C 0.29051(15) 0.7889(5) 0.06670(15) 0.0544(11) Uani 1 1 d . . . . .
H11J H 0.259321 0.762470 0.046536 0.065 Uiso 1 1 calc R U . . .
H11K H 0.293807 0.888007 0.064036 0.065 Uiso 1 1 calc R U . . .
C86 C 0.71230(16) 0.6945(5) -0.05796(16) 0.0603(13) Uani 1 1 d . . . . .
H86A H 0.710861 0.597209 -0.051006 0.072 Uiso 1 1 calc R U . . .
H86B H 0.743254 0.729424 -0.039789 0.072 Uiso 1 1 calc R U . . .
C114 C 0.29272(16) 0.7551(6) 0.11437(15) 0.0628(13) Uani 1 1 d . . . . .
H11L H 0.284958 0.659423 0.116305 0.094 Uiso 1 1 calc R U . . .
H11M H 0.270136 0.811410 0.123381 0.094 Uiso 1 1 calc R U . . .
H11N H 0.324486 0.772736 0.134195 0.094 Uiso 1 1 calc R U . . .
C2 C 0.30258(14) 0.3062(5) 0.25715(15) 0.0528(10) Uani 1 1 d . . . . .
H2 H 0.337297 0.300437 0.271747 0.063 Uiso 1 1 calc R U . . .
C60 C 0.29167(16) 0.4794(6) 0.61203(16) 0.0686(15) Uani 1 1 d . . . . .
H60A H 0.281044 0.572376 0.614027 0.103 Uiso 1 1 calc R U . . .
H60B H 0.324271 0.469790 0.630991 0.103 Uiso 1 1 calc R U . . .
H60C H 0.271621 0.416435 0.622065 0.103 Uiso 1 1 calc R U . . .
C51 C 0.70945(17) 1.0543(6) 0.44040(18) 0.0680(14) Uani 1 1 d . . . . .
H51A H 0.740426 1.021894 0.459386 0.082 Uiso 1 1 calc R U . . .
H51B H 0.707357 1.152425 0.445863 0.082 Uiso 1 1 calc R U . . .
C52 C 0.70557(18) 1.0311(7) 0.39089(18) 0.0797(17) Uani 1 1 d . . . . .
H52A H 0.673064 1.046224 0.372424 0.120 Uiso 1 1 calc R U . . .
H52B H 0.714818 0.938004 0.386823 0.120 Uiso 1 1 calc R U . . .
H52C H 0.726382 1.094350 0.382002 0.120 Uiso 1 1 calc R U . . .
C87 C 0.70807(17) 0.7101(7) -0.10745(17) 0.0824(19) Uani 1 1 d . . . . .
H87A H 0.677718 0.674181 -0.125625 0.124 Uiso 1 1 calc R U . . .
H87B H 0.733525 0.660042 -0.114008 0.124 Uiso 1 1 calc R U . . .
H87C H 0.710267 0.806109 -0.114383 0.124 Uiso 1 1 calc R U . . .
C6 C 0.30015(15) 0.9404(5) 0.75678(17) 0.0626(12) Uani 1 1 d . . . . .
H6 H 0.334846 0.943860 0.771709 0.075 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 N16 C15 110.7(3) . . ?
C9 N16 C55 125.6(3) . . ?
C15 N16 C55 123.5(3) . . ?
C11 N12 C47 123.3(3) . . ?
C13 N12 C11 110.9(3) . . ?
C13 N12 C47 125.7(3) . . ?
C104 N107 C109 122.4(3) . . ?
C106 N107 C104 111.7(3) . . ?
C106 N107 C109 125.9(3) . . ?
C77 N80 C82 122.3(3) . . ?
C79 N80 C77 111.7(3) . . ?
C79 N80 C82 126.0(3) . . ?
C44 C39 C33 120.8(3) . . ?
C40 C39 C33 121.0(3) . . ?
C40 C39 C44 118.2(3) . . ?
C10 C14 C15 108.5(3) . . ?
C13 C14 C10 108.9(3) . . ?
C13 C14 C15 142.5(3) . . ?
C34 C33 C39 121.2(3) . . ?
C38 C33 C39 120.3(3) . . ?
C38 C33 C34 118.5(3) . . ?
C97 C96 C90 121.4(3) . . ?
C97 C96 C101 118.3(3) . . ?
C101 C96 C90 120.2(3) . . ?
C64 C63 C69 121.0(3) . . ?
C64 C63 C68 118.3(3) . . ?
C68 C63 C69 120.7(3) . . ?
C93 C102 H102 117.0 . . ?
C103 C102 H102 117.0 . . ?
C103 C102 C93 126.0(3) . . ?
C14 C10 C11 108.4(3) . . ?
C9 C10 C14 108.7(3) . . ?
C9 C10 C11 142.9(3) . . ?
C20 C19 C25 119.5(3) . . ?
C24 C19 C25 121.9(3) . . ?
C24 C19 C20 118.5(3) . . ?
C35 C36 C32 118.8(3) . . ?
C35 C36 C37 117.9(3) . . ?
C37 C36 C32 123.3(3) . . ?
C74 C69 C63 121.1(3) . . ?
C70 C69 C63 120.6(3) . . ?
C70 C69 C74 118.3(3) . . ?
C91 C90 C96 121.7(3) . . ?
C91 C90 C95 117.7(3) . . ?
C95 C90 C96 120.6(3) . . ?
C23 C22 C18 124.2(3) . . ?
C21 C22 C18 117.4(3) . . ?
C21 C22 C23 118.4(3) . . ?
C26 C25 C19 120.7(3) . . ?
C30 C25 C19 121.5(3) . . ?
C30 C25 C26 117.7(3) . . ?
C92 C93 C102 123.3(3) . . ?
C94 C93 C102 118.6(3) . . ?
C94 C93 C92 118.1(3) . . ?
O81 C77 N80 123.5(3) . . ?
O81 C77 C78 133.2(3) . 3_675 ?
N80 C77 C78 103.3(3) . 3_675 ?
C66 C75 H75 117.0 . . ?
C76 C75 H75 117.0 . . ?
C76 C75 C66 126.0(3) . . ?
O108 C104 N107 123.7(3) . . ?
O108 C104 C105 132.9(3) . 3_665 ?
N107 C104 C105 103.4(3) . 3_665 ?
C65 C66 C75 123.6(3) . . ?
C67 C66 C75 118.6(3) . . ?
C67 C66 C65 117.8(3) . . ?
C69 C74 H74 119.5 . . ?
C73 C74 C69 121.1(3) . . ?
C73 C74 H74 119.5 . . ?
C90 C91 H91 119.1 . . ?
C92 C91 C90 121.7(3) . . ?
C92 C91 H91 119.1 . . ?
C90 C95 H95 119.5 . . ?
C94 C95 C90 121.0(3) . . ?
C94 C95 H95 119.5 . . ?
C102 C103 H103 118.7 . . ?
C102 C103 C106 122.5(3) . . ?
C106 C103 H103 118.7 . . ?
C75 C76 H76 118.3 . . ?
C75 C76 C79 123.3(3) . . ?
C79 C76 H76 118.3 . . ?
C93 C92 H92 119.9 . . ?
C91 C92 C93 120.2(3) . . ?
C91 C92 H92 119.9 . . ?
C39 C44 H44 119.7 . . ?
C43 C44 C39 120.7(3) . . ?
C43 C44 H44 119.7 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C96 C97 H97 119.3 . . ?
C96 C97 C98 121.3(3) . . ?
C98 C97 H97 119.3 . . ?
N80 C79 C76 122.0(3) . . ?
N80 C79 C78 107.5(3) . . ?
C78 C79 C76 130.5(3) . . ?
N16 C9 C17 121.4(3) . . ?
C10 C9 N16 107.8(3) . . ?
C10 C9 C17 130.8(3) . . ?
C63 C64 H64 119.4 . . ?
C65 C64 C63 121.2(3) . . ?
C65 C64 H64 119.4 . . ?
N107 C106 C103 121.8(3) . . ?
N107 C106 C105 107.8(3) . . ?
C105 C106 C103 130.4(3) . . ?
C66 C65 H65 119.6 . . ?
C64 C65 C66 120.7(3) . . ?
C64 C65 H65 119.6 . . ?
C79 C78 C77 142.5(3) . 3_675 ?
C79 C78 C78 108.1(4) . 3_675 ?
C78 C78 C77 109.4(3) 3_675 3_675 ?
C106 C105 C104 142.8(3) . 3_665 ?
C106 C105 C105 107.5(4) . 3_665 ?
C105 C105 C104 109.7(4) 3_665 3_665 ?
O46 C15 N16 122.8(3) . . ?
O46 C15 C14 133.0(3) . . ?
N16 C15 C14 104.2(3) . . ?
O45 C11 N12 122.6(3) . . ?
O45 C11 C10 133.2(3) . . ?
N12 C11 C10 104.2(3) . . ?
N12 C13 C31 121.7(3) . . ?
C14 C13 N12 107.6(3) . . ?
C14 C13 C31 130.7(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.7(3) . . ?
C21 C20 H20 120.1 . . ?
C36 C32 H32 117.1 . . ?
C31 C32 C36 125.8(3) . . ?
C31 C32 H32 117.1 . . ?
C93 C94 H94 119.3 . . ?
C95 C94 C93 121.3(3) . . ?
C95 C94 H94 119.3 . . ?
C63 C68 H68 119.8 . . ?
C67 C68 C63 120.5(3) . . ?
C67 C68 H68 119.8 . . ?
C22 C18 H18 116.8 . . ?
C17 C18 C22 126.4(3) . . ?
C17 C18 H18 116.8 . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.8(3) . . ?
C23 C24 H24 119.6 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(3) . . ?
C24 C23 H23 119.5 . . ?
C9 C17 H17 119.0 . . ?
C18 C17 C9 122.1(3) . . ?
C18 C17 H17 119.0 . . ?
C36 C35 C34 121.8(3) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
N107 C109 H10A 109.2 . . ?
N107 C109 H10B 109.2 . . ?
N107 C109 C110 112.0(3) . . ?
H10A C109 H10B 107.9 . . ?
C110 C109 H10A 109.2 . . ?
C110 C109 H10B 109.2 . . ?
C96 C101 H101 119.8 . . ?
C100 C101 C96 120.5(3) . . ?
C100 C101 H101 119.8 . . ?
N12 C47 H47A 108.9 . . ?
N12 C47 H47B 108.9 . . ?
N12 C47 C48 113.3(3) . . ?
H47A C47 H47B 107.7 . . ?
C48 C47 H47A 108.9 . . ?
C48 C47 H47B 108.9 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 120.9(3) . . ?
C27 C26 H26 119.5 . . ?
C22 C21 C20 121.6(3) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C33 C38 H38 119.4 . . ?
C37 C38 C33 121.1(3) . . ?
C37 C38 H38 119.4 . . ?
C101 C100 H100 119.7 . . ?
C99 C100 C101 120.5(3) . . ?
C99 C100 H100 119.7 . . ?
N16 C55 H55A 108.9 . . ?
N16 C55 H55B 108.9 . . ?
N16 C55 C56 113.6(3) . . ?
H55A C55 H55B 107.7 . . ?
C56 C55 H55A 108.9 . . ?
C56 C55 H55B 108.9 . . ?
C74 C73 H73 120.0 . . ?
C74 C73 C72 120.0(3) . . ?
C72 C73 H73 120.0 . . ?
C66 C67 H67 119.3 . . ?
C68 C67 C66 121.4(3) . . ?
C68 C67 H67 119.3 . . ?
N80 C82 H82A 109.2 . . ?
N80 C82 H82B 109.2 . . ?
N80 C82 C83 111.8(3) . . ?
H82A C82 H82B 107.9 . . ?
C83 C82 H82A 109.2 . . ?
C83 C82 H82B 109.2 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.8(3) . . ?
C38 C37 H37 119.6 . . ?
C97 C98 H98 120.0 . . ?
C97 C98 C99 120.0(3) . . ?
C99 C98 H98 120.0 . . ?
C13 C31 H31 118.2 . . ?
C32 C31 C13 123.6(3) . . ?
C32 C31 H31 118.2 . . ?
C100 C99 C98 119.3(3) . . ?
C100 C99 H99 120.3 . . ?
C98 C99 H99 120.3 . . ?
C30 C29 H29 120.3 . . ?
C30 C29 C28 119.4(3) . . ?
C28 C29 H29 120.3 . . ?
C44 C43 H43 119.9 . . ?
C42 C43 C44 120.2(3) . . ?
C42 C43 H43 119.9 . . ?
C73 C72 H72 120.2 . . ?
C71 C72 C73 119.7(3) . . ?
C71 C72 H72 120.2 . . ?
C25 C30 H30 119.4 . . ?
C29 C30 C25 121.3(3) . . ?
C29 C30 H30 119.4 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 H27 119.6 . . ?
C29 C28 H28 120.1 . . ?
C27 C28 C29 119.9(3) . . ?
C27 C28 H28 120.1 . . ?
C109 C110 H110 106.8 . . ?
C115 C110 C109 111.9(3) . . ?
C115 C110 H110 106.8 . . ?
C111 C110 C109 110.5(3) . . ?
C111 C110 H110 106.8 . . ?
C111 C110 C115 113.6(3) . . ?
C82 C83 H83 107.1 . . ?
C88 C83 C82 111.7(3) . . ?
C88 C83 H83 107.1 . . ?
C84 C83 C82 110.2(3) . . ?
C84 C83 H83 107.1 . . ?
C84 C83 C88 113.3(3) . . ?
C83 C88 H88A 108.2 . . ?
C83 C88 H88B 108.2 . . ?
H88A C88 H88B 107.4 . . ?
C89 C88 C83 116.3(3) . . ?
C89 C88 H88A 108.2 . . ?
C89 C88 H88B 108.2 . . ?
C43 C42 H42 120.2 . . ?
C43 C42 C41 119.6(3) . . ?
C41 C42 H42 120.2 . . ?
C55 C56 H56 106.1 . . ?
C61 C56 C55 112.2(3) . . ?
C61 C56 H56 106.1 . . ?
C57 C56 C55 111.0(3) . . ?
C57 C56 H56 106.1 . . ?
C57 C56 C61 114.6(3) . . ?
C110 C115 H11A 108.3 . . ?
C110 C115 H11B 108.3 . . ?
H11A C115 H11B 107.4 . . ?
C116 C115 C110 115.8(3) . . ?
C116 C115 H11A 108.3 . . ?
C116 C115 H11B 108.3 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(3) . . ?
C41 C40 H40 119.8 . . ?
C47 C48 H48 106.2 . . ?
C53 C48 C47 112.3(3) . . ?
C53 C48 H48 106.2 . . ?
C49 C48 C47 110.9(3) . . ?
C49 C48 H48 106.2 . . ?
C49 C48 C53 114.4(3) . . ?
H58A C58 H58B 107.6 . . ?
C57 C58 H58A 108.6 . . ?
C57 C58 H58B 108.6 . . ?
C59 C58 H58A 108.6 . . ?
C59 C58 H58B 108.6 . . ?
C59 C58 C57 114.8(4) . . ?
C56 C61 H61A 108.5 . . ?
C56 C61 H61B 108.5 . . ?
H61A C61 H61B 107.5 . . ?
C62 C61 C56 115.1(3) . . ?
C62 C61 H61A 108.5 . . ?
C62 C61 H61B 108.5 . . ?
C48 C53 H53A 108.3 . . ?
C48 C53 H53B 108.3 . . ?
H53A C53 H53B 107.4 . . ?
C54 C53 C48 115.9(3) . . ?
C54 C53 H53A 108.3 . . ?
C54 C53 H53B 108.3 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.0(3) . . ?
C71 C70 H70 120.0 . . ?
C56 C57 H57A 108.7 . . ?
C56 C57 H57B 108.7 . . ?
C58 C57 C56 114.0(3) . . ?
C58 C57 H57A 108.7 . . ?
C58 C57 H57B 108.7 . . ?
H57A C57 H57B 107.6 . . ?
C110 C111 H11C 109.0 . . ?
C110 C111 H11D 109.0 . . ?
H11C C111 H11D 107.8 . . ?
C112 C111 C110 112.9(3) . . ?
C112 C111 H11C 109.0 . . ?
C112 C111 H11D 109.0 . . ?
C72 C71 C70 120.9(3) . . ?
C72 C71 H71 119.5 . . ?
C70 C71 H71 119.5 . . ?
C48 C49 H49A 108.7 . . ?
C48 C49 H49B 108.7 . . ?
C48 C49 C50 114.1(3) . . ?
H49A C49 H49B 107.6 . . ?
C50 C49 H49A 108.7 . . ?
C50 C49 H49B 108.7 . . ?
C111 C112 H11E 108.6 . . ?
C111 C112 H11F 108.6 . . ?
H11E C112 H11F 107.6 . . ?
C113 C112 C111 114.7(3) . . ?
C113 C112 H11E 108.6 . . ?
C113 C112 H11F 108.6 . . ?
C42 C41 C40 120.8(3) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C83 C84 H84A 109.1 . . ?
C83 C84 H84B 109.1 . . ?
C83 C84 C85 112.4(3) . . ?
H84A C84 H84B 107.9 . . ?
C85 C84 H84A 109.1 . . ?
C85 C84 H84B 109.1 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C84 C85 H85A 108.6 . . ?
C84 C85 H85B 108.6 . . ?
H85A C85 H85B 107.6 . . ?
C86 C85 C84 114.8(4) . . ?
C86 C85 H85A 108.6 . . ?
C86 C85 H85B 108.6 . . ?
C115 C116 H11G 109.5 . . ?
C115 C116 H11H 109.5 . . ?
C115 C116 H11I 109.5 . . ?
H11G C116 H11H 109.5 . . ?
H11G C116 H11I 109.5 . . ?
H11H C116 H11I 109.5 . . ?
C49 C50 H50A 108.6 . . ?
C49 C50 H50B 108.6 . . ?
H50A C50 H50B 107.5 . . ?
C51 C50 C49 114.8(4) . . ?
C51 C50 H50A 108.6 . . ?
C51 C50 H50B 108.6 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C58 C59 H59A 109.2 . . ?
C58 C59 H59B 109.2 . . ?
C58 C59 C60 111.8(4) . . ?
H59A C59 H59B 107.9 . . ?
C60 C59 H59A 109.2 . . ?
C60 C59 H59B 109.2 . . ?
C112 C113 H11J 109.0 . . ?
C112 C113 H11K 109.0 . . ?
C112 C113 C114 113.0(4) . . ?
H11J C113 H11K 107.8 . . ?
C114 C113 H11J 109.0 . . ?
C114 C113 H11K 109.0 . . ?
C85 C86 H86A 109.1 . . ?
C85 C86 H86B 109.1 . . ?
C85 C86 C87 112.6(4) . . ?
H86A C86 H86B 107.8 . . ?
C87 C86 H86A 109.1 . . ?
C87 C86 H86B 109.1 . . ?
C113 C114 H11L 109.5 . . ?
C113 C114 H11M 109.5 . . ?
C113 C114 H11N 109.5 . . ?
H11L C114 H11M 109.5 . . ?
H11L C114 H11N 109.5 . . ?
H11M C114 H11N 109.5 . . ?
Cl1 C2 Cl4 110.8(2) . . ?
Cl1 C2 Cl3 111.1(2) . . ?
Cl1 C2 H2 108.8 . . ?
Cl4 C2 H2 108.8 . . ?
Cl3 C2 Cl4 108.5(2) . . ?
Cl3 C2 H2 108.8 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C50 C51 H51A 109.3 . . ?
C50 C51 H51B 109.3 . . ?
C50 C51 C52 111.4(5) . . ?
H51A C51 H51B 108.0 . . ?
C52 C51 H51A 109.3 . . ?
C52 C51 H51B 109.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
Cl5 C6 Cl8 111.0(3) . . ?
Cl5 C6 Cl7 110.9(3) . . ?
Cl5 C6 H6 108.8 . . ?
Cl8 C6 Cl7 108.6(3) . . ?
Cl8 C6 H6 108.8 . . ?
Cl7 C6 H6 108.8 . . ?
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
Cl1 C2 1.747(4) . ?
Cl5 C6 1.750(5) . ?
Cl4 C2 1.767(5) . ?
Cl3 C2 1.762(5) . ?
Cl8 C6 1.763(5) . ?
Cl7 C6 1.763(5) . ?
O45 C11 1.229(4) . ?
O81 C77 1.220(4) . ?
O108 C104 1.218(4) . ?
O46 C15 1.228(4) . ?
N16 C9 1.399(4) . ?
N16 C15 1.424(4) . ?
N16 C55 1.440(4) . ?
N12 C11 1.427(4) . ?
N12 C13 1.394(4) . ?
N12 C47 1.437(4) . ?
N107 C104 1.428(4) . ?
N107 C106 1.387(5) . ?
N107 C109 1.449(4) . ?
N80 C77 1.429(4) . ?
N80 C79 1.390(5) . ?
N80 C82 1.455(4) . ?
C39 C33 1.480(4) . ?
C39 C44 1.408(5) . ?
C39 C40 1.387(4) . ?
C14 C10 1.419(5) . ?
C14 C15 1.444(5) . ?
C14 C13 1.383(5) . ?
C33 C34 1.401(5) . ?
C33 C38 1.397(5) . ?
C96 C90 1.482(4) . ?
C96 C97 1.385(4) . ?
C96 C101 1.402(4) . ?
C63 C69 1.492(4) . ?
C63 C64 1.394(5) . ?
C63 C68 1.401(4) . ?
C102 H102 0.9500 . ?
C102 C93 1.467(4) . ?
C102 C103 1.352(5) . ?
C10 C9 1.379(5) . ?
C10 C11 1.443(5) . ?
C19 C25 1.479(4) . ?
C19 C20 1.411(5) . ?
C19 C24 1.406(5) . ?
C36 C32 1.450(4) . ?
C36 C35 1.388(5) . ?
C36 C37 1.403(5) . ?
C69 C74 1.397(5) . ?
C69 C70 1.395(4) . ?
C90 C91 1.391(5) . ?
C90 C95 1.401(5) . ?
C22 C18 1.450(4) . ?
C22 C23 1.404(5) . ?
C22 C21 1.389(5) . ?
C25 C26 1.402(5) . ?
C25 C30 1.400(5) . ?
C93 C92 1.406(5) . ?
C93 C94 1.392(5) . ?
C77 C78 1.446(5) 3_675 ?
C75 H75 0.9500 . ?
C75 C66 1.460(4) . ?
C75 C76 1.342(5) . ?
C104 C105 1.442(5) 3_665 ?
C66 C65 1.404(5) . ?
C66 C67 1.399(5) . ?
C74 H74 0.9500 . ?
C74 C73 1.377(4) . ?
C91 H91 0.9500 . ?
C91 C92 1.388(4) . ?
C95 H95 0.9500 . ?
C95 C94 1.382(4) . ?
C103 H103 0.9500 . ?
C103 C106 1.439(4) . ?
C76 H76 0.9500 . ?
C76 C79 1.435(4) . ?
C92 H92 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.382(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.400(4) . ?
C97 H97 0.9500 . ?
C97 C98 1.387(4) . ?
C79 C78 1.396(5) . ?
C9 C17 1.446(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.387(4) . ?
C106 C105 1.399(5) . ?
C65 H65 0.9500 . ?
C78 C78 1.419(6) 3_675 ?
C105 C105 1.423(6) 3_665 ?
C13 C31 1.443(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.396(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.356(5) . ?
C94 H94 0.9500 . ?
C68 H68 0.9500 . ?
C68 C67 1.387(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.358(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.380(4) . ?
C23 H23 0.9500 . ?
C17 H17 0.9500 . ?
C35 H35 0.9500 . ?
C109 H10A 0.9900 . ?
C109 H10B 0.9900 . ?
C109 C110 1.550(5) . ?
C101 H101 0.9500 . ?
C101 C100 1.387(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.543(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(4) . ?
C21 H21 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.386(4) . ?
C100 H100 0.9500 . ?
C100 C99 1.385(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.543(5) . ?
C73 H73 0.9500 . ?
C73 C72 1.380(5) . ?
C67 H67 0.9500 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.549(5) . ?
C37 H37 0.9500 . ?
C98 H98 0.9500 . ?
C98 C99 1.391(5) . ?
C31 H31 0.9500 . ?
C99 H99 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.395(4) . ?
C29 C28 1.397(5) . ?
C43 H43 0.9500 . ?
C43 C42 1.375(5) . ?
C72 H72 0.9500 . ?
C72 C71 1.376(5) . ?
C30 H30 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.373(5) . ?
C28 H28 0.9500 . ?
C110 H110 1.0000 . ?
C110 C115 1.528(5) . ?
C110 C111 1.521(5) . ?
C83 H83 1.0000 . ?
C83 C88 1.531(5) . ?
C83 C84 1.517(5) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.511(6) . ?
C42 H42 0.9500 . ?
C42 C41 1.379(5) . ?
C56 H56 1.0000 . ?
C56 C61 1.541(5) . ?
C56 C57 1.526(5) . ?
C115 H11A 0.9900 . ?
C115 H11B 0.9900 . ?
C115 C116 1.526(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(5) . ?
C48 H48 1.0000 . ?
C48 C53 1.539(5) . ?
C48 C49 1.517(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C57 1.518(5) . ?
C58 C59 1.509(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.497(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.499(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.381(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C111 C112 1.521(5) . ?
C71 H71 0.9500 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.524(6) . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C112 C113 1.513(5) . ?
C41 H41 0.9500 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.535(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.503(6) . ?
C116 H11G 0.9800 . ?
C116 H11H 0.9800 . ?
C116 H11I 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.490(6) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.519(7) . ?
C113 H11J 0.9900 . ?
C113 H11K 0.9900 . ?
C113 C114 1.519(6) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.532(7) . ?
C114 H11L 0.9800 . ?
C114 H11M 0.9800 . ?
C114 H11N 0.9800 . ?
C2 H2 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.544(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C6 H6 1.0000 . ?
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
N16 C9 C17 C18 -173.5(3) . . . . ?
N16 C55 C56 C61 70.4(4) . . . . ?
N16 C55 C56 C57 -159.9(3) . . . . ?
N12 C13 C31 C32 172.1(3) . . . . ?
N12 C47 C48 C53 -68.4(4) . . . . ?
N12 C47 C48 C49 162.2(3) . . . . ?
N107 C106 C105 C104 -179.8(4) . . . 3_665 ?
N107 C106 C105 C105 0.7(5) . . . 3_665 ?
N107 C109 C110 C115 -71.0(4) . . . . ?
N107 C109 C110 C111 161.3(3) . . . . ?
N80 C79 C78 C77 179.2(4) . . . 3_675 ?
N80 C79 C78 C78 -0.9(5) . . . 3_675 ?
N80 C82 C83 C88 70.6(4) . . . . ?
N80 C82 C83 C84 -162.6(3) . . . . ?
C39 C33 C34 C35 -179.8(3) . . . . ?
C39 C33 C38 C37 179.2(3) . . . . ?
C39 C44 C43 C42 1.5(5) . . . . ?
C39 C40 C41 C42 0.0(7) . . . . ?
C14 C10 C9 N16 0.1(4) . . . . ?
C14 C10 C9 C17 -180.0(4) . . . . ?
C14 C10 C11 O45 178.2(4) . . . . ?
C14 C10 C11 N12 -0.8(4) . . . . ?
C14 C13 C31 C32 -9.1(6) . . . . ?
C33 C39 C44 C43 178.3(3) . . . . ?
C33 C39 C40 C41 -179.0(4) . . . . ?
C33 C34 C35 C36 0.1(5) . . . . ?
C33 C38 C37 C36 1.2(6) . . . . ?
C96 C90 C91 C92 176.3(3) . . . . ?
C96 C90 C95 C94 -176.9(3) . . . . ?
C96 C97 C98 C99 -1.0(5) . . . . ?
C96 C101 C100 C99 -1.6(5) . . . . ?
C63 C69 C74 C73 -177.0(3) . . . . ?
C63 C69 C70 C71 178.8(4) . . . . ?
C63 C64 C65 C66 -1.4(5) . . . . ?
C63 C68 C67 C66 -0.3(5) . . . . ?
C102 C93 C92 C91 -176.8(3) . . . . ?
C102 C93 C94 C95 176.4(3) . . . . ?
C102 C103 C106 N107 170.7(3) . . . . ?
C102 C103 C106 C105 -8.7(6) . . . . ?
C10 C14 C15 O46 179.8(4) . . . . ?
C10 C14 C15 N16 -0.1(4) . . . . ?
C10 C14 C13 N12 -0.7(4) . . . . ?
C10 C14 C13 C31 -179.6(4) . . . . ?
C10 C9 C17 C18 6.6(6) . . . . ?
C19 C25 C26 C27 175.3(3) . . . . ?
C19 C25 C30 C29 -176.2(3) . . . . ?
C19 C20 C21 C22 0.6(6) . . . . ?
C19 C24 C23 C22 0.9(5) . . . . ?
C36 C32 C31 C13 -178.4(3) . . . . ?
C69 C63 C64 C65 -178.7(3) . . . . ?
C69 C63 C68 C67 179.5(3) . . . . ?
C69 C74 C73 C72 -2.4(5) . . . . ?
C69 C70 C71 C72 -1.1(7) . . . . ?
C90 C96 C97 C98 177.1(3) . . . . ?
C90 C96 C101 C100 -175.8(3) . . . . ?
C90 C91 C92 C93 1.2(5) . . . . ?
C90 C95 C94 C93 0.0(5) . . . . ?
C22 C18 C17 C9 179.3(3) . . . . ?
C25 C19 C20 C21 174.6(3) . . . . ?
C25 C19 C24 C23 -175.2(3) . . . . ?
C25 C26 C27 C28 1.0(5) . . . . ?
C93 C102 C103 C106 178.4(3) . . . . ?
C77 N80 C79 C76 180.0(3) . . . . ?
C77 N80 C79 C78 1.4(4) . . . . ?
C77 N80 C82 C83 -105.0(4) . . . . ?
C75 C66 C65 C64 179.8(3) . . . . ?
C75 C66 C67 C68 -179.0(3) . . . . ?
C75 C76 C79 N80 -175.8(3) . . . . ?
C75 C76 C79 C78 2.4(6) . . . . ?
C104 N107 C106 C103 179.5(3) . . . . ?
C104 N107 C106 C105 -0.9(4) . . . . ?
C104 N107 C109 C110 105.2(4) . . . . ?
C66 C75 C76 C79 177.4(3) . . . . ?
C74 C69 C70 C71 -0.1(6) . . . . ?
C74 C73 C72 C71 1.2(6) . . . . ?
C91 C90 C95 C94 1.8(5) . . . . ?
C95 C90 C91 C92 -2.3(5) . . . . ?
C103 C102 C93 C92 1.8(5) . . . . ?
C103 C102 C93 C94 -175.6(3) . . . . ?
C103 C106 C105 C104 -0.3(8) . . . 3_665 ?
C103 C106 C105 C105 -179.8(4) . . . 3_665 ?
C76 C75 C66 C65 -2.5(6) . . . . ?
C76 C75 C66 C67 176.5(3) . . . . ?
C76 C79 C78 C77 0.8(8) . . . 3_675 ?
C76 C79 C78 C78 -179.2(4) . . . 3_675 ?
C92 C93 C94 C95 -1.2(5) . . . . ?
C44 C39 C33 C34 37.9(5) . . . . ?
C44 C39 C33 C38 -141.9(3) . . . . ?
C44 C39 C40 C41 1.3(6) . . . . ?
C44 C43 C42 C41 -0.2(6) . . . . ?
C34 C33 C38 C37 -0.6(5) . . . . ?
C97 C96 C90 C91 149.2(3) . . . . ?
C97 C96 C90 C95 -32.2(5) . . . . ?
C97 C96 C101 C100 2.6(5) . . . . ?
C97 C98 C99 C100 2.1(5) . . . . ?
C79 N80 C77 O81 179.1(3) . . . . ?
C79 N80 C77 C78 -1.3(4) . . . 3_675 ?
C79 N80 C82 C83 71.8(4) . . . . ?
C9 N16 C15 O46 -179.8(3) . . . . ?
C9 N16 C15 C14 0.2(4) . . . . ?
C9 N16 C55 C56 72.3(4) . . . . ?
C9 C10 C11 O45 -0.9(8) . . . . ?
C9 C10 C11 N12 -179.9(5) . . . . ?
C64 C63 C69 C74 142.9(3) . . . . ?
C64 C63 C69 C70 -36.0(5) . . . . ?
C64 C63 C68 C67 -0.2(5) . . . . ?
C106 N107 C104 O108 179.6(3) . . . . ?
C106 N107 C104 C105 0.7(4) . . . 3_665 ?
C106 N107 C109 C110 -72.1(4) . . . . ?
C65 C66 C67 C68 0.0(5) . . . . ?
C15 N16 C9 C10 -0.2(4) . . . . ?
C15 N16 C9 C17 179.9(3) . . . . ?
C15 N16 C55 C56 -102.3(4) . . . . ?
C15 C14 C10 C9 0.0(4) . . . . ?
C15 C14 C10 C11 -179.4(3) . . . . ?
C15 C14 C13 N12 179.9(4) . . . . ?
C15 C14 C13 C31 1.0(8) . . . . ?
C11 N12 C13 C14 0.2(4) . . . . ?
C11 N12 C13 C31 179.2(3) . . . . ?
C11 N12 C47 C48 103.4(4) . . . . ?
C11 C10 C9 N16 179.2(4) . . . . ?
C11 C10 C9 C17 -0.9(8) . . . . ?
C13 N12 C11 O45 -178.8(3) . . . . ?
C13 N12 C11 C10 0.4(4) . . . . ?
C13 N12 C47 C48 -72.6(4) . . . . ?
C13 C14 C10 C9 -179.6(3) . . . . ?
C13 C14 C10 C11 1.0(4) . . . . ?
C13 C14 C15 O46 -0.8(8) . . . . ?
C13 C14 C15 N16 179.3(5) . . . . ?
C20 C19 C25 C26 -143.4(3) . . . . ?
C20 C19 C25 C30 33.5(5) . . . . ?
C20 C19 C24 C23 1.0(5) . . . . ?
C32 C36 C35 C34 178.9(3) . . . . ?
C32 C36 C37 C38 -179.5(3) . . . . ?
C94 C93 C92 C91 0.6(5) . . . . ?
C68 C63 C69 C74 -36.9(5) . . . . ?
C68 C63 C69 C70 144.3(4) . . . . ?
C68 C63 C64 C65 1.0(5) . . . . ?
C18 C22 C23 C24 176.4(3) . . . . ?
C18 C22 C21 C20 -177.2(3) . . . . ?
C24 C19 C25 C26 32.9(5) . . . . ?
C24 C19 C25 C30 -150.3(3) . . . . ?
C24 C19 C20 C21 -1.7(5) . . . . ?
C23 C22 C18 C17 0.6(6) . . . . ?
C23 C22 C21 C20 1.3(5) . . . . ?
C35 C36 C32 C31 -172.0(3) . . . . ?
C35 C36 C37 C38 -1.0(5) . . . . ?
C109 N107 C104 O108 2.0(5) . . . . ?
C109 N107 C104 C105 -177.0(3) . . . 3_665 ?
C109 N107 C106 C103 -2.9(5) . . . . ?
C109 N107 C106 C105 176.7(3) . . . . ?
C109 C110 C115 C116 -68.7(4) . . . . ?
C109 C110 C111 C112 -78.2(4) . . . . ?
C101 C96 C90 C91 -32.5(5) . . . . ?
C101 C96 C90 C95 146.1(3) . . . . ?
C101 C96 C97 C98 -1.3(5) . . . . ?
C101 C100 C99 C98 -0.8(5) . . . . ?
C47 N12 C11 O45 4.7(5) . . . . ?
C47 N12 C11 C10 -176.1(3) . . . . ?
C47 N12 C13 C14 176.6(3) . . . . ?
C47 N12 C13 C31 -4.4(5) . . . . ?
C47 C48 C53 C54 -65.5(4) . . . . ?
C47 C48 C49 C50 -76.3(4) . . . . ?
C26 C25 C30 C29 0.8(5) . . . . ?
C26 C27 C28 C29 0.6(5) . . . . ?
C21 C22 C18 C17 179.1(3) . . . . ?
C21 C22 C23 C24 -2.1(5) . . . . ?
C38 C33 C34 C35 0.0(5) . . . . ?
C55 N16 C9 C10 -175.4(3) . . . . ?
C55 N16 C9 C17 4.7(5) . . . . ?
C55 N16 C15 O46 -4.5(5) . . . . ?
C55 N16 C15 C14 175.5(3) . . . . ?
C55 C56 C61 C62 70.8(4) . . . . ?
C55 C56 C57 C58 75.9(4) . . . . ?
C73 C72 C71 C70 0.6(6) . . . . ?
C67 C66 C65 C64 0.9(5) . . . . ?
C82 N80 C77 O81 -3.6(5) . . . . ?
C82 N80 C77 C78 175.9(3) . . . 3_675 ?
C82 N80 C79 C76 2.8(5) . . . . ?
C82 N80 C79 C78 -175.7(3) . . . . ?
C82 C83 C88 C89 64.0(4) . . . . ?
C82 C83 C84 C85 78.2(4) . . . . ?
C37 C36 C32 C31 6.4(6) . . . . ?
C37 C36 C35 C34 0.4(5) . . . . ?
C43 C42 C41 C40 -0.5(6) . . . . ?
C30 C25 C26 C27 -1.7(5) . . . . ?
C30 C29 C28 C27 -1.5(5) . . . . ?
C28 C29 C30 C25 0.8(5) . . . . ?
C110 C111 C112 C113 -175.5(4) . . . . ?
C83 C84 C85 C86 175.9(4) . . . . ?
C88 C83 C84 C85 -155.9(4) . . . . ?
C115 C110 C111 C112 155.1(3) . . . . ?
C40 C39 C33 C34 -141.8(4) . . . . ?
C40 C39 C33 C38 38.4(5) . . . . ?
C40 C39 C44 C43 -2.0(5) . . . . ?
C48 C49 C50 C51 -175.2(4) . . . . ?
C61 C56 C57 C58 -155.6(3) . . . . ?
C53 C48 C49 C50 155.4(4) . . . . ?
C70 C69 C74 C73 1.8(5) . . . . ?
C57 C56 C61 C62 -57.0(4) . . . . ?
C57 C58 C59 C60 -169.2(4) . . . . ?
C111 C110 C115 C116 57.3(5) . . . . ?
C111 C112 C113 C114 168.5(4) . . . . ?
C49 C48 C53 C54 62.1(4) . . . . ?
C49 C50 C51 C52 171.8(4) . . . . ?
C84 C83 C88 C89 -61.2(5) . . . . ?
C84 C85 C86 C87 -174.3(4) . . . . ?
C59 C58 C57 C56 177.4(4) . . . . ?
