#------------------------------------------------------------------------------
#$Date: 2025-05-14 13:17:04 +0300 (Wed, 14 May 2025) $
#$Revision: 299663 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/77/1567797.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_1567797
loop_
_publ_author_name
'Xu, Xiushang'
'Serra, Gianluca'
'Villa, Andrea'
'Muñoz-Mármol, Rafael'
'Vasylevskyi, Serhii'
'Gadea, Marcos'
'Lucotti, Andrea'
'Lin, Zesen'
'Boj, Pedro G.'
'Kabe, Ryota'
'Tommasini, Matteo'
'Diaz-Garcia, Maria Angeles'
'Scotognella, Francesco'
'Paternò, Giuseppe Maria'
'Narita, Akimitsu'
_publ_section_title
;
 Synthesis of Zigzag- and Fjord-Edged Nanographene with Dual Amplified
 Spontaneous Emission
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC04208H
_journal_year                    2022
_chemical_formula_moiety         'C72 H58, 0.5(C6 H6)'
_chemical_formula_sum            'C75 H61'
_chemical_formula_weight         962.23
_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
_audit_creation_date             2022-03-08
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-04-18 deposited with the CCDC.	2022-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                114.665(5)
_cell_angle_beta                 95.802(3)
_cell_angle_gamma                90.221(3)
_cell_formula_units_Z            4
_cell_length_a                   18.1166(5)
_cell_length_b                   19.1083(9)
_cell_length_c                   19.7848(10)
_cell_measurement_reflns_used    12203
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.9720
_cell_measurement_theta_min      2.0860
_cell_volume                     6184.2(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -339.92  20.48   1.70   34.00  19.67  -0.86 -59.25    --   212
  2  ω    -63.36 -19.16   1.70   34.00    --  -22.05  94.56   1.16   26
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0045697000
_diffrn_orient_matrix_UB_12      0.0172650000
_diffrn_orient_matrix_UB_13      -0.0255884000
_diffrn_orient_matrix_UB_21      0.0050733000
_diffrn_orient_matrix_UB_22      0.0370707000
_diffrn_orient_matrix_UB_23      0.0302637000
_diffrn_orient_matrix_UB_31      0.0388087000
_diffrn_orient_matrix_UB_32      -0.0006984000
_diffrn_orient_matrix_UB_33      -0.0024135000
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1176
_diffrn_reflns_av_unetI/netI     0.1030
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            88875
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.950
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.033
_exptl_crystal_description       block
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.112
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1375
_refine_ls_number_reflns         24548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0771
_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)+(0.0558P)²+2.8615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1729
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15877
_reflns_number_total             24548
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc04208h2.cif
_cod_data_source_block           mo_xxs_dbdnc_pl3_a
_cod_depositor_comments
;

2025-05-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C150 H122'
_cod_original_formula_weight         1924.47
_cod_original_formula_moiety         '2(C72 H58), C6 H6'
_cod_original_formula_units_Z            2
_cod_database_code               1567797
_shelx_shelxl_version_number     2019/1
_chemical_oxdiff_formula         'C11 H10 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   0.994
_shelx_estimated_absorpt_t_min   0.987
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C15(H15), C19(H19), C22(H22), C23(H23), C42(H42), C43(H43), C47(H47),
 C58(H58), C59(H59), C89(H89), C91(H91), C97(H97), C99(H99), C100(H100),
 C106(H106), C113(H113), C125(H125), C130(H130), C143(H143), C144(H144),
 C145(H145), C20(H20), C25(H25), C33(H33), C34(H34), C57(H57), C61(H61),
 C67(H67), C76(H76), C92(H92), C98(H98), C109(H109), C110(H110), C116(H116),
 C118(H118), C122(H122), C128(H128), C131(H131), C136(H136), C137(H137),
 C140(H140), C142(H142), C148(H148), C35(H35), C69(H69), C73(H73), C127(H127),
 C139(H139), C147(H147)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C21(H21A,H21B,H21C),
 C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C103(H10A,H10B,H10C), C111(H11A,H11B,
 H11C), C115(H11D,H11E,H11F), C121(H12A,H12B,H12C), C129(H12D,H12E,H12F),
 C133(H13A,H13B,H13C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C), C29(H29A,H29B,
 H29C), C31(H31A,H31B,H31C), C37(H37A,H37B,H37C), C65(H65A,H65B,H65C), C71(H71A,
 H71B,H71C), C117(H11G,H11H,H11I), C119(H11J,H11K,H11L), C123(H12G,H12H,H12I),
 C141(H14A,H14B,H14C), C149(H14D,H14E,H14F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.322
_oxdiff_exptl_absorpt_empirical_full_min 0.702
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
C1 C 0.36250(12) 0.87610(13) 0.43949(13) 0.0148(5) Uani 1 1 d . . . . .
C2 C 0.42799(17) 0.68965(18) 0.76732(18) 0.0358(7) Uani 1 1 d . . . . .
H2A H 0.425629 0.669891 0.805530 0.054 Uiso 1 1 calc R U . . .
H2B H 0.479947 0.694825 0.759571 0.054 Uiso 1 1 calc R U . . .
H2C H 0.400249 0.653722 0.720243 0.054 Uiso 1 1 calc R U . . .
C3 C 0.46888(14) 0.81419(17) 0.71573(15) 0.0263(6) Uani 1 1 d . . . . .
H3 H 0.512468 0.807525 0.742974 0.032 Uiso 1 1 calc R U . . .
C4 C 0.22691(12) 0.85933(14) 0.40931(13) 0.0144(5) Uani 1 1 d . . . . .
C5 C 0.09946(14) 0.96591(16) 0.21461(15) 0.0251(6) Uani 1 1 d . . . . .
H5A H 0.055028 0.954914 0.233673 0.038 Uiso 1 1 calc R U . . .
H5B H 0.089652 1.006466 0.197274 0.038 Uiso 1 1 calc R U . . .
H5C H 0.140915 0.983190 0.254665 0.038 Uiso 1 1 calc R U . . .
C6 C 0.37626(12) 0.88905(14) 0.30174(13) 0.0154(5) Uani 1 1 d . . . . .
C7 C 0.14848(17) 0.68223(17) 0.10483(17) 0.0335(7) Uani 1 1 d . . . . .
H7A H 0.159153 0.641759 0.056920 0.050 Uiso 1 1 calc R U . . .
H7B H 0.101398 0.668804 0.118006 0.050 Uiso 1 1 calc R U . . .
H7C H 0.188577 0.686977 0.143880 0.050 Uiso 1 1 calc R U . . .
C8 C 0.28386(12) 0.85552(13) 0.52545(13) 0.0129(5) Uani 1 1 d . . . . .
C11 C 0.08935(13) 0.97511(15) 0.74329(14) 0.0195(6) Uani 1 1 d . . . . .
C12 C 0.29744(12) 0.86967(14) 0.38997(13) 0.0140(5) Uani 1 1 d . . . . .
C15 C -0.02057(14) 0.76831(19) 0.18771(16) 0.0343(7) Uani 1 1 d . . . . .
H15 H -0.017338 0.769300 0.140485 0.041 Uiso 1 1 calc R U . . .
C18 C 0.35589(12) 0.86543(13) 0.50604(13) 0.0134(5) Uani 1 1 d . . . . .
C19 C 0.14074(13) 0.89759(16) 0.08621(14) 0.0221(6) Uani 1 1 d . . . . .
H19 H 0.138949 0.945229 0.081845 0.027 Uiso 1 1 calc R U . . .
C21 C 0.38312(13) 0.89349(16) 0.08870(14) 0.0205(6) Uani 1 1 d . . . . .
H21A H 0.361675 0.843271 0.081208 0.031 Uiso 1 1 calc R U . . .
H21B H 0.390728 0.892833 0.040099 0.031 Uiso 1 1 calc R U . . .
H21C H 0.349172 0.933784 0.113413 0.031 Uiso 1 1 calc R U . . .
C22 C 0.38365(13) 0.89298(14) 0.23329(13) 0.0163(5) Uani 1 1 d . . . . .
H22 H 0.340649 0.883080 0.198295 0.020 Uiso 1 1 calc R U . . .
C23 C 0.08120(13) 0.99207(16) 0.81725(15) 0.0228(6) Uani 1 1 d . . . . .
H23 H 0.095988 1.042178 0.854626 0.027 Uiso 1 1 calc R U . . .
C24 C 0.30339(12) 0.87185(14) 0.31907(13) 0.0144(5) Uani 1 1 d . . . . .
C26 C 0.22000(12) 0.85567(13) 0.47923(13) 0.0143(5) Uani 1 1 d . . . . .
C38 C 0.43357(13) 0.89275(14) 0.42282(14) 0.0176(5) Uani 1 1 d . . . . .
C41 C 0.45817(13) 0.91009(15) 0.13797(14) 0.0199(6) Uani 1 1 d . . . . .
C42 C 0.20716(12) 0.85560(14) 0.61903(13) 0.0146(5) Uani 1 1 d . . . . .
H42 H 0.202592 0.854046 0.665808 0.017 Uiso 1 1 calc R U . . .
C43 C 0.49483(13) 0.89731(16) 0.47284(15) 0.0226(6) Uani 1 1 d . . . . .
H43 H 0.542486 0.909481 0.463337 0.027 Uiso 1 1 calc R U . . .
C45 C 0.03228(14) 0.80298(17) 0.31805(15) 0.0260(6) Uani 1 1 d . . . . .
C46 C 0.16184(12) 0.84740(14) 0.35778(13) 0.0161(5) Uani 1 1 d . . . . .
C47 C 0.47584(14) 0.83807(17) 0.66031(15) 0.0259(6) Uani 1 1 d . . . . .
H47 H 0.524125 0.847372 0.650074 0.031 Uiso 1 1 calc R U . . .
C51 C 0.50998(14) 0.84635(17) 0.09712(15) 0.0281(7) Uani 1 1 d . . . . .
H51A H 0.558646 0.856386 0.126897 0.042 Uiso 1 1 calc R U . . .
H51B H 0.515771 0.845667 0.048137 0.042 Uiso 1 1 calc R U . . .
H51C H 0.488601 0.796332 0.090270 0.042 Uiso 1 1 calc R U . . .
C53 C 0.49075(14) 0.98807(17) 0.14798(16) 0.0277(6) Uani 1 1 d . . . . .
H53A H 0.457805 1.028653 0.174517 0.042 Uiso 1 1 calc R U . . .
H53B H 0.495574 0.987286 0.098783 0.042 Uiso 1 1 calc R U . . .
H53C H 0.539802 0.998324 0.177077 0.042 Uiso 1 1 calc R U . . .
C56 C 0.43927(12) 0.90250(14) 0.35394(14) 0.0169(5) Uani 1 1 d . . . . .
C58 C 0.24119(13) 0.85762(14) 0.26938(13) 0.0171(5) Uani 1 1 d . . . . .
H58 H 0.246052 0.857940 0.222151 0.021 Uiso 1 1 calc R U . . .
C59 C -0.10357(14) 0.94148(18) 0.48966(16) 0.0307(7) Uani 1 1 d . . . . .
H59 H -0.142021 0.959029 0.465134 0.037 Uiso 1 1 calc R U . . .
C64 C 0.27623(12) 0.84842(13) 0.59421(13) 0.0148(5) Uani 1 1 d . . . . .
C68 C 0.11912(12) 0.89383(15) 0.15033(14) 0.0179(5) Uani 1 1 d . . . . .
C70 C 0.16963(13) 0.84237(15) 0.28483(13) 0.0174(5) Uani 1 1 d . . . . .
C75 C 0.10828(13) 0.82277(15) 0.23001(14) 0.0202(6) Uani 1 1 d . . . . .
C77 C 0.09090(13) 0.83759(16) 0.37734(14) 0.0210(6) Uani 1 1 d . . . . .
C78 C 0.12040(12) 0.82341(15) 0.15627(13) 0.0170(5) Uani 1 1 d . . . . .
C79 C 0.01275(13) 0.89613(16) 0.56550(14) 0.0212(6) Uani 1 1 d . . . . .
C81 C 0.14279(13) 0.75797(15) 0.09818(14) 0.0204(6) Uani 1 1 d . . . . .
C82 C 0.42080(13) 0.86733(14) 0.55415(14) 0.0168(5) Uani 1 1 d . . . . .
C84 C 0.45013(13) 0.91045(15) 0.21469(14) 0.0182(5) Uani 1 1 d . . . . .
C85 C 0.04190(13) 0.84349(16) 0.70860(14) 0.0204(6) Uani 1 1 d . . . . .
C87 C 0.04042(13) 0.79872(17) 0.24463(14) 0.0236(6) Uani 1 1 d . . . . .
C89 C 0.48885(13) 0.88471(16) 0.53622(15) 0.0225(6) Uani 1 1 d . . . . .
H89 H 0.532587 0.888039 0.568465 0.027 Uiso 1 1 calc R U . . .
C91 C 0.03344(14) 0.86406(16) 0.78341(15) 0.0246(6) Uani 1 1 d . . . . .
H91 H 0.014307 0.826397 0.797563 0.029 Uiso 1 1 calc R U . . .
C93 C 0.01712(13) 0.88596(16) 0.49025(14) 0.0231(6) Uani 1 1 d . . . . .
C97 C -0.11049(14) 0.94534(17) 0.56165(16) 0.0274(6) Uani 1 1 d . . . . .
H97 H -0.154540 0.963171 0.584416 0.033 Uiso 1 1 calc R U . . .
C99 C 0.51232(14) 0.92667(16) 0.26873(15) 0.0245(6) Uani 1 1 d . . . . .
H99 H 0.558968 0.940602 0.258576 0.029 Uiso 1 1 calc R U . . .
C100 C -0.05410(13) 0.92353(16) 0.59834(15) 0.0236(6) Uani 1 1 d . . . . .
H100 H -0.059244 0.926566 0.646786 0.028 Uiso 1 1 calc R U . . .
C103 C 0.19247(16) 0.83919(19) -0.03889(16) 0.0334(7) Uani 1 1 d . . . . .
H10A H 0.217605 0.792247 -0.067110 0.050 Uiso 1 1 calc R U . . .
H10B H 0.227401 0.884010 -0.022174 0.050 Uiso 1 1 calc R U . . .
H10C H 0.150280 0.844890 -0.071031 0.050 Uiso 1 1 calc R U . . .
C104 C 0.06982(12) 0.90031(15) 0.68846(13) 0.0164(5) Uani 1 1 d . . . . .
C105 C 0.39378(14) 0.76871(16) 0.79334(15) 0.0244(6) Uani 1 1 d . . . . .
C106 C 0.16466(13) 0.76439(16) 0.03547(14) 0.0222(6) Uani 1 1 d . . . . .
H106 H 0.180018 0.719802 -0.003947 0.027 Uiso 1 1 calc R U . . .
C108 C 0.41387(13) 0.84917(15) 0.61828(14) 0.0189(5) Uani 1 1 d . . . . .
C111 C 0.03613(16) 0.96084(18) 0.91819(15) 0.0335(7) Uani 1 1 d . . . . .
H11A H -0.014920 0.943843 0.918375 0.050 Uiso 1 1 calc R U . . .
H11B H 0.042192 1.017008 0.945920 0.050 Uiso 1 1 calc R U . . .
H11C H 0.070807 0.936414 0.942002 0.050 Uiso 1 1 calc R U . . .
C112 C 0.14762(13) 0.85775(14) 0.50280(14) 0.0166(5) Uani 1 1 d . . . . .
C113 C -0.04216(14) 0.91278(18) 0.45545(16) 0.0301(7) Uani 1 1 d . . . . .
H113 H -0.038532 0.910472 0.407006 0.036 Uiso 1 1 calc R U . . .
C114 C 0.34304(12) 0.83671(14) 0.63640(13) 0.0154(5) Uani 1 1 d . . . . .
C115 C 0.11292(15) 1.03772(16) 0.72142(15) 0.0267(6) Uani 1 1 d . . . . .
H11D H 0.152174 1.019565 0.688372 0.040 Uiso 1 1 calc R U . . .
H11E H 0.131693 1.083474 0.766471 0.040 Uiso 1 1 calc R U . . .
H11F H 0.070219 1.050896 0.695190 0.040 Uiso 1 1 calc R U . . .
C120 C 0.16478(13) 0.83368(16) 0.02865(14) 0.0220(6) Uani 1 1 d . . . . .
C121 C 0.01994(17) 0.76397(17) 0.65004(16) 0.0328(7) Uani 1 1 d . . . . .
H12A H -0.015755 0.767187 0.610901 0.049 Uiso 1 1 calc R U . . .
H12B H -0.002904 0.733882 0.672939 0.049 Uiso 1 1 calc R U . . .
H12C H 0.064095 0.738800 0.627966 0.049 Uiso 1 1 calc R U . . .
C124 C 0.07458(13) 0.88304(15) 0.60761(14) 0.0176(5) Uani 1 1 d . . . . .
C125 C -0.03260(15) 0.7672(2) 0.32609(16) 0.0391(8) Uani 1 1 d . . . . .
H125 H -0.037468 0.765190 0.372631 0.047 Uiso 1 1 calc R U . . .
C126 C 0.14221(13) 0.86528(14) 0.57733(13) 0.0165(5) Uani 1 1 d . . . . .
C129 C 0.31329(15) 0.7590(2) 0.80669(17) 0.0356(8) Uani 1 1 d . . . . .
H12D H 0.285839 0.721162 0.760447 0.053 Uiso 1 1 calc R U . . .
H12E H 0.289899 0.808636 0.821839 0.053 Uiso 1 1 calc R U . . .
H12F H 0.312652 0.741008 0.846333 0.053 Uiso 1 1 calc R U . . .
C130 C 0.50679(13) 0.92273(16) 0.33575(14) 0.0232(6) Uani 1 1 d . . . . .
H130 H 0.549855 0.934014 0.370880 0.028 Uiso 1 1 calc R U . . .
C133 C 0.43706(17) 0.82416(19) 0.86687(16) 0.0363(7) Uani 1 1 d . . . . .
H13A H 0.435321 0.803574 0.904532 0.054 Uiso 1 1 calc R U . . .
H13B H 0.414810 0.874481 0.884287 0.054 Uiso 1 1 calc R U . . .
H13C H 0.488850 0.830026 0.858985 0.054 Uiso 1 1 calc R U . . .
C134 C 0.08371(13) 0.85809(15) 0.45613(14) 0.0195(6) Uani 1 1 d . . . . .
C143 C -0.08314(16) 0.7380(2) 0.19939(17) 0.0488(10) Uani 1 1 d . . . . .
H143 H -0.123487 0.718431 0.160854 0.059 Uiso 1 1 calc R U . . .
C144 C 0.33759(13) 0.81225(14) 0.69359(14) 0.0180(5) Uani 1 1 d . . . . .
H144 H 0.289597 0.804321 0.705355 0.022 Uiso 1 1 calc R U . . .
C145 C -0.08812(17) 0.7355(3) 0.26926(18) 0.0570(12) Uani 1 1 d . . . . .
H145 H -0.130752 0.711450 0.276468 0.068 Uiso 1 1 calc R U . . .
C146 C 0.05210(14) 0.93804(17) 0.83817(14) 0.0234(6) Uani 1 1 d . . . . .
C150 C 0.39895(13) 0.79920(15) 0.73355(14) 0.0199(6) Uani 1 1 d . . . . .
C9 C 0.71221(19) 0.4536(3) 0.4238(2) 0.0616(11) Uani 1 1 d . . . . .
H9A H 0.686040 0.485864 0.402541 0.092 Uiso 1 1 calc R U . . .
H9B H 0.680833 0.442993 0.456352 0.092 Uiso 1 1 calc R U . . .
H9C H 0.723268 0.404911 0.383292 0.092 Uiso 1 1 calc R U . . .
C10 C 0.72582(12) 0.67118(14) 0.21882(13) 0.0146(5) Uani 1 1 d . . . . .
C13 C 0.83422(15) 0.52527(15) 0.43802(15) 0.0242(6) Uani 1 1 d . . . . .
C14 C 0.71003(12) 0.85985(14) 0.49273(13) 0.0147(5) Uani 1 1 d . . . . .
C16 C 0.71326(12) 0.81070(14) 0.28578(13) 0.0130(5) Uani 1 1 d . . . . .
C17 C 0.77944(16) 0.9329(2) -0.00777(18) 0.0393(8) Uani 1 1 d . . . . .
H17A H 0.796828 0.981831 0.034245 0.059 Uiso 1 1 calc R U . . .
H17B H 0.779410 0.938377 -0.054867 0.059 Uiso 1 1 calc R U . . .
H17C H 0.812589 0.892394 -0.008071 0.059 Uiso 1 1 calc R U . . .
C20 C 0.70091(12) 0.93931(14) 0.41912(13) 0.0144(5) Uani 1 1 d . . . . .
H20 H 0.696142 0.983748 0.463947 0.017 Uiso 1 1 calc R U . . .
C25 C 0.83893(15) 0.41206(16) 0.16118(15) 0.0267(6) Uani 1 1 d . . . . .
H25 H 0.829102 0.414801 0.114285 0.032 Uiso 1 1 calc R U . . .
C27 C 0.60164(15) 0.57366(16) -0.07768(15) 0.0259(6) Uani 1 1 d . . . . .
C28 C 0.70720(12) 0.82571(14) 0.14640(13) 0.0144(5) Uani 1 1 d . . . . .
C29 C 0.71402(17) 0.90911(17) 0.77015(15) 0.0318(7) Uani 1 1 d . . . . .
H29A H 0.722763 0.901642 0.816340 0.048 Uiso 1 1 calc R U . . .
H29B H 0.661546 0.918707 0.761666 0.048 Uiso 1 1 calc R U . . .
H29C H 0.744985 0.953369 0.774706 0.048 Uiso 1 1 calc R U . . .
C30 C 0.75901(12) 0.59305(14) 0.28878(13) 0.0155(5) Uani 1 1 d . . . . .
C31 C 0.67333(17) 0.83523(17) -0.06577(16) 0.0323(7) Uani 1 1 d . . . . .
H31A H 0.709280 0.795828 -0.069983 0.048 Uiso 1 1 calc R U . . .
H31B H 0.668081 0.842949 -0.111950 0.048 Uiso 1 1 calc R U . . .
H31C H 0.625112 0.818337 -0.057804 0.048 Uiso 1 1 calc R U . . .
C32 C 0.71694(11) 0.80302(13) 0.35462(13) 0.0127(5) Uani 1 1 d . . . . .
C33 C 0.91791(18) 0.56534(17) 0.55082(17) 0.0363(7) Uani 1 1 d . . . . .
H33 H 0.964520 0.587887 0.578238 0.044 Uiso 1 1 calc R U . . .
C34 C 0.69242(12) 0.92019(14) 0.55877(13) 0.0162(5) Uani 1 1 d . . . . .
H34 H 0.675520 0.966557 0.557213 0.019 Uiso 1 1 calc R U . . .
C36 C 0.70310(12) 0.60854(14) 0.08116(13) 0.0162(5) Uani 1 1 d . . . . .
C37 C 0.8847(3) 0.5492(2) 0.66489(19) 0.0653(12) Uani 1 1 d . . . . .
H37A H 0.938297 0.558192 0.680199 0.098 Uiso 1 1 calc R U . . .
H37B H 0.867458 0.502485 0.668764 0.098 Uiso 1 1 calc R U . . .
H37C H 0.858776 0.593397 0.697611 0.098 Uiso 1 1 calc R U . . .
C39 C 0.67018(14) 0.54884(14) -0.05852(14) 0.0195(5) Uani 1 1 d . . . . .
C40 C 0.73108(13) 0.52988(14) 0.15187(13) 0.0166(5) Uani 1 1 d . . . . .
C44 C 0.72140(12) 0.60222(14) 0.15069(13) 0.0151(5) Uani 1 1 d . . . . .
C48 C 0.70562(12) 0.89181(14) 0.21398(13) 0.0137(5) Uani 1 1 d . . . . .
C49 C 0.72526(15) 0.53181(15) -0.10736(15) 0.0246(6) Uani 1 1 d . . . . .
C50 C 0.70916(12) 0.74946(14) 0.14696(13) 0.0148(5) Uani 1 1 d . . . . .
C52 C 0.70620(12) 0.88424(14) 0.28499(13) 0.0135(5) Uani 1 1 d . . . . .
C54 C 0.70803(12) 0.86829(14) 0.42212(13) 0.0133(5) Uani 1 1 d . . . . .
C55 C 0.78404(17) 0.49545(17) 0.46910(17) 0.0327(7) Uani 1 1 d . . . . .
C57 C 0.59007(17) 0.58106(18) -0.14500(17) 0.0350(7) Uani 1 1 d . . . . .
H57 H 0.543890 0.598599 -0.157466 0.042 Uiso 1 1 calc R U . . .
C60 C 0.73117(12) 0.73005(14) 0.35586(13) 0.0140(5) Uani 1 1 d . . . . .
C61 C 0.88132(17) 0.35544(18) 0.16648(17) 0.0378(8) Uani 1 1 d . . . . .
H61 H 0.902013 0.320209 0.123626 0.045 Uiso 1 1 calc R U . . .
C62 C 0.76493(13) 0.52815(14) 0.22149(14) 0.0176(5) Uani 1 1 d . . . . .
C63 C 0.64305(18) 0.56390(18) -0.19437(16) 0.0361(7) Uani 1 1 d . . . . .
C65 C 0.80007(16) 0.50712(19) -0.08776(18) 0.0375(8) Uani 1 1 d . . . . .
H65A H 0.793785 0.459785 -0.080612 0.056 Uiso 1 1 calc R U . . .
H65B H 0.824331 0.547944 -0.041457 0.056 Uiso 1 1 calc R U . . .
H65C H 0.830837 0.497553 -0.128431 0.056 Uiso 1 1 calc R U . . .
C66 C 0.74405(12) 0.72376(14) 0.42617(13) 0.0151(5) Uani 1 1 d . . . . .
C67 C 0.89484(17) 0.34853(17) 0.23487(17) 0.0391(8) Uani 1 1 d . . . . .
H67 H 0.921060 0.306339 0.236845 0.047 Uiso 1 1 calc R U . . .
C71 C 0.64863(19) 0.9725(2) -0.00176(18) 0.0429(8) Uani 1 1 d . . . . .
H71A H 0.598484 0.959302 0.005199 0.064 Uiso 1 1 calc R U . . .
H71B H 0.647666 0.975016 -0.050308 0.064 Uiso 1 1 calc R U . . .
H71C H 0.666119 1.022675 0.038299 0.064 Uiso 1 1 calc R U . . .
C72 C 0.73641(12) 0.66499(14) 0.28865(13) 0.0138(5) Uani 1 1 d . . . . .
C74 C 0.68108(13) 0.46937(14) 0.01735(14) 0.0175(5) Uani 1 1 d . . . . .
C76 C 0.76932(13) 0.65621(14) 0.42597(14) 0.0180(5) Uani 1 1 d . . . . .
H76 H 0.779936 0.653077 0.472616 0.022 Uiso 1 1 calc R U . . .
C80 C 0.72275(13) 0.84603(15) 0.63066(13) 0.0168(5) Uani 1 1 d . . . . .
C83 C 0.70076(14) 0.91127(15) 0.00062(14) 0.0205(6) Uani 1 1 d . . . . .
C86 C 0.78047(13) 0.59069(14) 0.35970(14) 0.0179(5) Uani 1 1 d . . . . .
C88 C 0.80914(14) 0.46724(15) 0.22508(14) 0.0214(6) Uani 1 1 d . . . . .
C90 C 0.68577(13) 0.54167(14) 0.01427(13) 0.0166(5) Uani 1 1 d . . . . .
C92 C 0.70056(12) 0.94717(14) 0.35250(13) 0.0147(5) Uani 1 1 d . . . . .
H92 H 0.696348 0.996942 0.353062 0.018 Uiso 1 1 calc R U . . .
C94 C 0.70288(13) 0.90453(15) 0.07542(14) 0.0176(5) Uani 1 1 d . . . . .
C95 C 0.82976(14) 0.46498(15) 0.29593(15) 0.0233(6) Uani 1 1 d . . . . .
C96 C 0.73092(12) 0.79027(14) 0.49525(13) 0.0152(5) Uani 1 1 d . . . . .
C98 C 0.70115(13) 0.68310(14) 0.08205(14) 0.0174(5) Uani 1 1 d . . . . .
H98 H 0.693970 0.687257 0.035660 0.021 Uiso 1 1 calc R U . . .
C101 C 0.73384(14) 0.83717(16) 0.70459(14) 0.0226(6) Uani 1 1 d . . . . .
C102 C 0.71663(12) 0.74361(14) 0.21758(13) 0.0133(5) Uani 1 1 d . . . . .
C107 C 0.90284(16) 0.56025(16) 0.47864(16) 0.0299(7) Uani 1 1 d . . . . .
C109 C 0.87070(16) 0.40152(16) 0.29734(16) 0.0310(7) Uani 1 1 d . . . . .
H109 H 0.881011 0.396746 0.343232 0.037 Uiso 1 1 calc R U . . .
C110 C 0.69915(13) 0.91357(15) 0.62608(14) 0.0175(5) Uani 1 1 d . . . . .
H110 H 0.687505 0.955719 0.669999 0.021 Uiso 1 1 calc R U . . .
C116 C 0.65359(13) 0.40179(15) -0.04699(14) 0.0208(6) Uani 1 1 d . . . . .
H116 H 0.642460 0.404885 -0.093603 0.025 Uiso 1 1 calc R U . . .
C117 C 0.81560(15) 0.82092(18) 0.72014(16) 0.0321(7) Uani 1 1 d . . . . .
H11G H 0.847949 0.863122 0.722127 0.048 Uiso 1 1 calc R U . . .
H11H H 0.827744 0.772403 0.680038 0.048 Uiso 1 1 calc R U . . .
H11I H 0.823080 0.816919 0.768126 0.048 Uiso 1 1 calc R U . . .
C118 C 0.70367(13) 0.96387(14) 0.21077(14) 0.0185(5) Uani 1 1 d . . . . .
H118 H 0.703364 1.009314 0.255769 0.022 Uiso 1 1 calc R U . . .
C119 C 0.68450(16) 0.76849(17) 0.69842(16) 0.0316(7) Uani 1 1 d . . . . .
H11J H 0.689656 0.764568 0.746490 0.047 Uiso 1 1 calc R U . . .
H11K H 0.699926 0.720844 0.659491 0.047 Uiso 1 1 calc R U . . .
H11L H 0.632524 0.776347 0.685350 0.047 Uiso 1 1 calc R U . . .
C122 C 0.70631(12) 0.83446(14) 0.07915(14) 0.0168(5) Uani 1 1 d . . . . .
H122 H 0.708187 0.789551 0.033985 0.020 Uiso 1 1 calc R U . . .
C123 C 0.54131(15) 0.59248(19) -0.02663(17) 0.0371(7) Uani 1 1 d . . . . .
H12G H 0.553865 0.642352 0.016025 0.056 Uiso 1 1 calc R U . . .
H12H H 0.536732 0.552305 -0.008491 0.056 Uiso 1 1 calc R U . . .
H12I H 0.494070 0.595024 -0.054197 0.056 Uiso 1 1 calc R U . . .
C128 C 0.65658(14) 0.32850(15) 0.02599(15) 0.0233(6) Uani 1 1 d . . . . .
H128 H 0.645912 0.281319 0.029177 0.028 Uiso 1 1 calc R U . . .
C131 C 0.71042(17) 0.53955(17) -0.17464(16) 0.0332(7) Uani 1 1 d . . . . .
H131 H 0.747661 0.527745 -0.207754 0.040 Uiso 1 1 calc R U . . .
C132 C 0.70135(13) 0.46326(14) 0.08650(14) 0.0175(5) Uani 1 1 d . . . . .
C135 C 0.8684(2) 0.53924(18) 0.58429(17) 0.0408(8) Uani 1 1 d . . . . .
C136 C 0.73734(13) 0.78517(15) 0.56463(14) 0.0197(5) Uani 1 1 d . . . . .
H136 H 0.752221 0.738266 0.566350 0.024 Uiso 1 1 calc R U . . .
C137 C 0.80169(19) 0.50371(19) 0.54260(18) 0.0418(8) Uani 1 1 d . . . . .
H137 H 0.767117 0.484504 0.564571 0.050 Uiso 1 1 calc R U . . .
C138 C 0.81342(14) 0.52537(15) 0.36254(14) 0.0197(5) Uani 1 1 d . . . . .
C140 C 0.70218(13) 0.96993(15) 0.14348(14) 0.0204(6) Uani 1 1 d . . . . .
H140 H 0.700647 1.019502 0.143211 0.025 Uiso 1 1 calc R U . . .
C141 C 0.95751(17) 0.5930(2) 0.44587(19) 0.0435(8) Uani 1 1 d . . . . .
H14A H 0.963173 0.555687 0.394806 0.065 Uiso 1 1 calc R U . . .
H14B H 1.005666 0.603967 0.476642 0.065 Uiso 1 1 calc R U . . .
H14C H 0.939349 0.640849 0.444799 0.065 Uiso 1 1 calc R U . . .
C142 C 0.64293(14) 0.33336(15) -0.04344(15) 0.0220(6) Uani 1 1 d . . . . .
H142 H 0.626325 0.288717 -0.087499 0.026 Uiso 1 1 calc R U . . .
C148 C 0.68504(14) 0.39132(15) 0.08858(15) 0.0212(6) Uani 1 1 d . . . . .
H148 H 0.694185 0.386867 0.134722 0.025 Uiso 1 1 calc R U . . .
C149 C 0.6282(2) 0.5693(3) -0.2691(2) 0.0660(12) Uani 1 1 d . . . . .
H14D H 0.583041 0.538196 -0.297145 0.099 Uiso 1 1 calc R U . . .
H14E H 0.670373 0.550088 -0.298006 0.099 Uiso 1 1 calc R U . . .
H14F H 0.621666 0.623236 -0.260309 0.099 Uiso 1 1 calc R U . . .
C35 C 0.94844(16) 0.7890(2) -0.00009(19) 0.0400(8) Uani 1 1 d . . . . .
H35 H 0.981073 0.820060 0.043047 0.048 Uiso 1 1 calc R U . . .
C69 C 0.96539(17) 0.77755(19) -0.0698(2) 0.0429(8) Uani 1 1 d . . . . .
H69 H 1.009609 0.800849 -0.074958 0.051 Uiso 1 1 calc R U . . .
C73 C 0.8543(2) 0.6986(2) -0.1248(2) 0.0652(13) Uani 1 1 d . . . . .
H73 H 0.821850 0.667659 -0.168164 0.078 Uiso 1 1 calc R U . . .
C127 C 0.83712(16) 0.70935(18) -0.05534(19) 0.0378(8) Uani 1 1 d . . . . .
H127 H 0.793228 0.685200 -0.050599 0.045 Uiso 1 1 calc R U . . .
C139 C 0.88357(16) 0.7552(2) 0.00760(19) 0.0404(8) Uani 1 1 d . . . . .
H139 H 0.871345 0.763727 0.055912 0.049 Uiso 1 1 calc R U . . .
C147 C 0.9184(2) 0.7324(2) -0.1320(2) 0.0685(13) Uani 1 1 d . . . . .
H147 H 0.930213 0.724478 -0.180303 0.082 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 0.0033 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'
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
C12 C1 C18 119.3(2) . . ?
C12 C1 C38 120.4(2) . . ?
C38 C1 C18 120.3(2) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C105 C2 H2A 109.5 . . ?
C105 C2 H2B 109.5 . . ?
C105 C2 H2C 109.5 . . ?
C47 C3 H3 119.1 . . ?
C47 C3 C150 121.9(2) . . ?
C150 C3 H3 119.1 . . ?
C12 C4 C26 120.1(2) . . ?
C12 C4 C46 120.7(2) . . ?
C46 C4 C26 119.1(2) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C68 C5 H5A 109.5 . . ?
C68 C5 H5B 109.5 . . ?
C68 C5 H5C 109.5 . . ?
C22 C6 C24 120.5(2) . . ?
C56 C6 C22 119.5(2) . . ?
C56 C6 C24 120.0(2) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C81 C7 H7A 109.5 . . ?
C81 C7 H7B 109.5 . . ?
C81 C7 H7C 109.5 . . ?
C18 C8 C64 120.3(2) . . ?
C26 C8 C18 120.2(2) . . ?
C26 C8 C64 119.4(2) . . ?
C23 C11 C104 119.0(2) . . ?
C23 C11 C115 120.3(2) . . ?
C104 C11 C115 120.5(2) . . ?
C1 C12 C24 120.3(2) . . ?
C4 C12 C1 120.3(2) . . ?
C4 C12 C24 119.4(2) . . ?
C87 C15 H15 119.3 . . ?
C143 C15 H15 119.3 . . ?
C143 C15 C87 121.4(3) . . ?
C1 C18 C8 119.7(2) . . ?
C82 C18 C1 120.1(2) . . ?
C82 C18 C8 120.2(2) . . ?
C68 C19 H19 119.1 . . ?
C120 C19 H19 119.1 . . ?
C120 C19 C68 121.8(2) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C41 C21 H21A 109.5 . . ?
C41 C21 H21B 109.5 . . ?
C41 C21 H21C 109.5 . . ?
C6 C22 H22 118.5 . . ?
C84 C22 C6 123.1(2) . . ?
C84 C22 H22 118.5 . . ?
C11 C23 H23 119.1 . . ?
C146 C23 C11 121.8(3) . . ?
C146 C23 H23 119.1 . . ?
C12 C24 C6 119.2(2) . . ?
C58 C24 C6 121.6(2) . . ?
C58 C24 C12 119.2(2) . . ?
C8 C26 C4 119.9(2) . . ?
C8 C26 C112 121.2(2) . . ?
C112 C26 C4 118.8(2) . . ?
C1 C38 C56 119.5(2) . . ?
C43 C38 C1 117.6(2) . . ?
C43 C38 C56 122.9(2) . . ?
C51 C41 C21 107.9(2) . . ?
C51 C41 C84 108.6(2) . . ?
C53 C41 C21 108.4(2) . . ?
C53 C41 C51 109.7(2) . . ?
C53 C41 C84 110.1(2) . . ?
C84 C41 C21 111.99(19) . . ?
C64 C42 H42 118.7 . . ?
C64 C42 C126 122.6(2) . . ?
C126 C42 H42 118.7 . . ?
C38 C43 H43 118.9 . . ?
C89 C43 C38 122.2(2) . . ?
C89 C43 H43 118.9 . . ?
C77 C45 C87 119.7(2) . . ?
C125 C45 C77 122.9(2) . . ?
C125 C45 C87 117.2(2) . . ?
C70 C46 C4 119.1(2) . . ?
C77 C46 C4 120.7(2) . . ?
C77 C46 C70 120.1(2) . . ?
C3 C47 H47 119.1 . . ?
C3 C47 C108 121.9(2) . . ?
C108 C47 H47 119.1 . . ?
C41 C51 H51A 109.5 . . ?
C41 C51 H51B 109.5 . . ?
C41 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C41 C53 H53A 109.5 . . ?
C41 C53 H53B 109.5 . . ?
C41 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C6 C56 C38 120.1(2) . . ?
C6 C56 C130 117.3(2) . . ?
C130 C56 C38 122.6(2) . . ?
C24 C58 H58 118.4 . . ?
C24 C58 C70 123.2(2) . . ?
C70 C58 H58 118.4 . . ?
C97 C59 H59 119.9 . . ?
C113 C59 H59 119.9 . . ?
C113 C59 C97 120.2(2) . . ?
C8 C64 C114 118.7(2) . . ?
C42 C64 C8 118.6(2) . . ?
C42 C64 C114 122.7(2) . . ?
C19 C68 C5 120.3(2) . . ?
C19 C68 C78 119.2(2) . . ?
C78 C68 C5 120.4(2) . . ?
C58 C70 C46 118.1(2) . . ?
C75 C70 C46 120.9(2) . . ?
C75 C70 C58 121.0(2) . . ?
C70 C75 C78 117.5(2) . . ?
C70 C75 C87 118.9(2) . . ?
C87 C75 C78 123.4(2) . . ?
C45 C77 C134 124.3(2) . . ?
C46 C77 C45 117.6(2) . . ?
C46 C77 C134 117.9(2) . . ?
C68 C78 C75 118.4(2) . . ?
C81 C78 C68 119.9(2) . . ?
C81 C78 C75 121.1(2) . . ?
C100 C79 C93 118.5(2) . . ?
C124 C79 C93 120.6(2) . . ?
C124 C79 C100 120.8(2) . . ?
C78 C81 C7 121.0(2) . . ?
C106 C81 C7 119.8(2) . . ?
C106 C81 C78 119.1(2) . . ?
C18 C82 C108 119.5(2) . . ?
C89 C82 C18 117.6(2) . . ?
C89 C82 C108 122.9(2) . . ?
C22 C84 C41 122.4(2) . . ?
C22 C84 C99 116.9(2) . . ?
C99 C84 C41 120.7(2) . . ?
C91 C85 C104 118.2(2) . . ?
C91 C85 C121 121.3(2) . . ?
C104 C85 C121 120.4(2) . . ?
C15 C87 C45 118.6(2) . . ?
C75 C87 C15 121.3(2) . . ?
C75 C87 C45 120.0(2) . . ?
C43 C89 C82 122.1(2) . . ?
C43 C89 H89 118.9 . . ?
C82 C89 H89 118.9 . . ?
C85 C91 H91 119.0 . . ?
C85 C91 C146 122.0(2) . . ?
C146 C91 H91 119.0 . . ?
C79 C93 C134 119.3(2) . . ?
C113 C93 C79 117.6(2) . . ?
C113 C93 C134 122.6(2) . . ?
C59 C97 H97 120.0 . . ?
C100 C97 C59 120.0(2) . . ?
C100 C97 H97 120.0 . . ?
C84 C99 H99 119.4 . . ?
C130 C99 C84 121.3(2) . . ?
C130 C99 H99 119.4 . . ?
C79 C100 H100 119.3 . . ?
C97 C100 C79 121.4(2) . . ?
C97 C100 H100 119.3 . . ?
H10A C103 H10B 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
C120 C103 H10A 109.5 . . ?
C120 C103 H10B 109.5 . . ?
C120 C103 H10C 109.5 . . ?
C11 C104 C85 120.3(2) . . ?
C11 C104 C124 119.1(2) . . ?
C85 C104 C124 120.5(2) . . ?
C129 C105 C2 108.2(2) . . ?
C133 C105 C2 109.1(2) . . ?
C133 C105 C129 109.0(2) . . ?
C133 C105 C150 109.6(2) . . ?
C150 C105 C2 108.8(2) . . ?
C150 C105 C129 112.2(2) . . ?
C81 C106 H106 118.9 . . ?
C120 C106 C81 122.2(2) . . ?
C120 C106 H106 118.9 . . ?
C47 C108 C82 122.1(2) . . ?
C47 C108 C114 117.4(2) . . ?
C114 C108 C82 120.3(2) . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C146 C111 H11A 109.5 . . ?
C146 C111 H11B 109.5 . . ?
C146 C111 H11C 109.5 . . ?
C26 C112 C126 118.2(2) . . ?
C134 C112 C26 120.9(2) . . ?
C134 C112 C126 120.7(2) . . ?
C59 C113 C93 121.9(2) . . ?
C59 C113 H113 119.1 . . ?
C93 C113 H113 119.1 . . ?
C108 C114 C64 119.4(2) . . ?
C144 C114 C64 121.2(2) . . ?
C144 C114 C108 119.4(2) . . ?
C11 C115 H11D 109.5 . . ?
C11 C115 H11E 109.5 . . ?
C11 C115 H11F 109.5 . . ?
H11D C115 H11E 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
C19 C120 C103 121.5(3) . . ?
C106 C120 C19 117.9(2) . . ?
C106 C120 C103 120.6(2) . . ?
C85 C121 H12A 109.5 . . ?
C85 C121 H12B 109.5 . . ?
C85 C121 H12C 109.5 . . ?
H12A C121 H12B 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C79 C124 C104 119.0(2) . . ?
C126 C124 C79 119.7(2) . . ?
C126 C124 C104 120.6(2) . . ?
C45 C125 H125 119.0 . . ?
C145 C125 C45 121.9(3) . . ?
C145 C125 H125 119.0 . . ?
C42 C126 C112 118.4(2) . . ?
C124 C126 C42 121.8(2) . . ?
C124 C126 C112 119.8(2) . . ?
C105 C129 H12D 109.5 . . ?
C105 C129 H12E 109.5 . . ?
C105 C129 H12F 109.5 . . ?
H12D C129 H12E 109.5 . . ?
H12D C129 H12F 109.5 . . ?
H12E C129 H12F 109.5 . . ?
C56 C130 H130 119.0 . . ?
C99 C130 C56 122.0(2) . . ?
C99 C130 H130 119.0 . . ?
C105 C133 H13A 109.5 . . ?
C105 C133 H13B 109.5 . . ?
C105 C133 H13C 109.5 . . ?
H13A C133 H13B 109.5 . . ?
H13A C133 H13C 109.5 . . ?
H13B C133 H13C 109.5 . . ?
C93 C134 C77 123.6(2) . . ?
C112 C134 C77 118.1(2) . . ?
C112 C134 C93 118.0(2) . . ?
C15 C143 H143 120.2 . . ?
C15 C143 C145 119.7(3) . . ?
C145 C143 H143 120.2 . . ?
C114 C144 H144 118.5 . . ?
C150 C144 C114 122.9(2) . . ?
C150 C144 H144 118.5 . . ?
C125 C145 C143 120.7(3) . . ?
C125 C145 H145 119.7 . . ?
C143 C145 H145 119.7 . . ?
C23 C146 C91 118.6(2) . . ?
C23 C146 C111 120.4(3) . . ?
C91 C146 C111 120.9(3) . . ?
C3 C150 C105 120.1(2) . . ?
C144 C150 C3 116.4(2) . . ?
C144 C150 C105 123.5(2) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C55 C9 H9A 109.5 . . ?
C55 C9 H9B 109.5 . . ?
C55 C9 H9C 109.5 . . ?
C72 C10 C44 118.9(2) . . ?
C102 C10 C44 121.0(2) . . ?
C102 C10 C72 120.1(2) . . ?
C55 C13 C107 120.6(3) . . ?
C55 C13 C138 120.1(2) . . ?
C107 C13 C138 119.2(2) . . ?
C34 C14 C54 121.7(2) . . ?
C34 C14 C96 118.5(2) . . ?
C96 C14 C54 119.8(2) . . ?
C32 C16 C102 119.4(2) . . ?
C52 C16 C32 120.3(2) . . ?
C52 C16 C102 120.4(2) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C83 C17 H17A 109.5 . . ?
C83 C17 H17B 109.5 . . ?
C83 C17 H17C 109.5 . . ?
C54 C20 H20 119.1 . . ?
C92 C20 H20 119.1 . . ?
C92 C20 C54 121.8(2) . . ?
C61 C25 H25 119.6 . . ?
C61 C25 C88 120.9(3) . . ?
C88 C25 H25 119.6 . . ?
C39 C27 C123 121.1(2) . . ?
C57 C27 C39 118.9(3) . . ?
C57 C27 C123 120.0(2) . . ?
C48 C28 C50 119.8(2) . . ?
C122 C28 C48 119.0(2) . . ?
C122 C28 C50 121.2(2) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C101 C29 H29A 109.5 . . ?
C101 C29 H29B 109.5 . . ?
C101 C29 H29C 109.5 . . ?
C62 C30 C72 121.0(2) . . ?
C62 C30 C86 120.7(2) . . ?
C72 C30 C86 118.1(2) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C83 C31 H31A 109.5 . . ?
C83 C31 H31B 109.5 . . ?
C83 C31 H31C 109.5 . . ?
C16 C32 C60 119.9(2) . . ?
C54 C32 C16 119.9(2) . . ?
C54 C32 C60 120.2(2) . . ?
C107 C33 H33 118.6 . . ?
C135 C33 H33 118.6 . . ?
C135 C33 C107 122.9(3) . . ?
C14 C34 H34 119.3 . . ?
C110 C34 C14 121.4(2) . . ?
C110 C34 H34 119.3 . . ?
C90 C36 C44 120.1(2) . . ?
C90 C36 C98 121.3(2) . . ?
C98 C36 C44 118.6(2) . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C135 C37 H37A 109.5 . . ?
C135 C37 H37B 109.5 . . ?
C135 C37 H37C 109.5 . . ?
C27 C39 C49 119.6(2) . . ?
C27 C39 C90 120.8(2) . . ?
C49 C39 C90 119.6(2) . . ?
C44 C40 C62 117.8(2) . . ?
C44 C40 C132 117.3(2) . . ?
C132 C40 C62 124.7(2) . . ?
C10 C44 C36 118.3(2) . . ?
C40 C44 C10 121.0(2) . . ?
C40 C44 C36 120.7(2) . . ?
C28 C48 C52 120.1(2) . . ?
C118 C48 C28 117.9(2) . . ?
C118 C48 C52 122.0(2) . . ?
C39 C49 C65 121.1(2) . . ?
C131 C49 C39 119.1(2) . . ?
C131 C49 C65 119.8(2) . . ?
C98 C50 C28 121.8(2) . . ?
C98 C50 C102 118.9(2) . . ?
C102 C50 C28 119.2(2) . . ?
C16 C52 C48 119.7(2) . . ?
C92 C52 C16 118.0(2) . . ?
C92 C52 C48 122.3(2) . . ?
C20 C54 C14 122.1(2) . . ?
C20 C54 C32 118.0(2) . . ?
C32 C54 C14 119.9(2) . . ?
C13 C55 C9 120.6(3) . . ?
C13 C55 C137 118.7(3) . . ?
C137 C55 C9 120.6(3) . . ?
C27 C57 H57 118.7 . . ?
C63 C57 C27 122.6(3) . . ?
C63 C57 H57 118.7 . . ?
C32 C60 C66 120.2(2) . . ?
C72 C60 C32 119.9(2) . . ?
C72 C60 C66 119.8(2) . . ?
C25 C61 H61 119.6 . . ?
C25 C61 C67 120.8(3) . . ?
C67 C61 H61 119.6 . . ?
C30 C62 C40 117.9(2) . . ?
C30 C62 C88 117.6(2) . . ?
C88 C62 C40 124.3(2) . . ?
C57 C63 C131 117.8(3) . . ?
C57 C63 C149 121.8(3) . . ?
C131 C63 C149 120.4(3) . . ?
C49 C65 H65A 109.5 . . ?
C49 C65 H65B 109.5 . . ?
C49 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C60 C66 C96 118.9(2) . . ?
C76 C66 C60 118.5(2) . . ?
C76 C66 C96 122.6(2) . . ?
C61 C67 H67 119.9 . . ?
C109 C67 C61 120.2(3) . . ?
C109 C67 H67 119.9 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C83 C71 H71A 109.5 . . ?
C83 C71 H71B 109.5 . . ?
C83 C71 H71C 109.5 . . ?
C10 C72 C30 118.5(2) . . ?
C60 C72 C10 120.2(2) . . ?
C60 C72 C30 121.1(2) . . ?
C90 C74 C116 121.0(2) . . ?
C90 C74 C132 120.2(2) . . ?
C116 C74 C132 118.7(2) . . ?
C66 C76 H76 118.3 . . ?
C66 C76 C86 123.4(2) . . ?
C86 C76 H76 118.3 . . ?
C110 C80 C101 123.0(2) . . ?
C136 C80 C101 119.6(2) . . ?
C136 C80 C110 117.4(2) . . ?
C17 C83 C31 109.3(2) . . ?
C17 C83 C94 107.9(2) . . ?
C31 C83 C94 111.7(2) . . ?
C71 C83 C17 109.6(2) . . ?
C71 C83 C31 107.1(2) . . ?
C71 C83 C94 111.1(2) . . ?
C76 C86 C30 118.5(2) . . ?
C138 C86 C30 120.2(2) . . ?
C138 C86 C76 121.4(2) . . ?
C25 C88 C62 122.2(2) . . ?
C25 C88 C95 118.0(2) . . ?
C95 C88 C62 119.6(2) . . ?
C36 C90 C39 119.5(2) . . ?
C36 C90 C74 119.2(2) . . ?
C74 C90 C39 121.2(2) . . ?
C20 C92 C52 121.8(2) . . ?
C20 C92 H92 119.1 . . ?
C52 C92 H92 119.1 . . ?
C122 C94 C83 121.7(2) . . ?
C122 C94 C140 116.8(2) . . ?
C140 C94 C83 121.5(2) . . ?
C88 C95 C109 118.3(2) . . ?
C138 C95 C88 120.7(2) . . ?
C138 C95 C109 120.9(2) . . ?
C14 C96 C66 120.1(2) . . ?
C14 C96 C136 118.8(2) . . ?
C136 C96 C66 121.1(2) . . ?
C36 C98 H98 118.6 . . ?
C50 C98 C36 122.9(2) . . ?
C50 C98 H98 118.6 . . ?
C29 C101 C80 111.9(2) . . ?
C29 C101 C117 108.9(2) . . ?
C29 C101 C119 108.6(2) . . ?
C80 C101 C117 109.4(2) . . ?
C80 C101 C119 109.6(2) . . ?
C119 C101 C117 108.4(2) . . ?
C10 C102 C16 120.2(2) . . ?
C10 C102 C50 119.5(2) . . ?
C16 C102 C50 120.3(2) . . ?
C13 C107 C141 121.2(3) . . ?
C33 C107 C13 118.0(3) . . ?
C33 C107 C141 120.8(3) . . ?
C67 C109 C95 121.2(3) . . ?
C67 C109 H109 119.4 . . ?
C95 C109 H109 119.4 . . ?
C34 C110 C80 121.2(2) . . ?
C34 C110 H110 119.4 . . ?
C80 C110 H110 119.4 . . ?
C74 C116 H116 119.1 . . ?
C142 C116 C74 121.7(2) . . ?
C142 C116 H116 119.1 . . ?
C101 C117 H11G 109.5 . . ?
C101 C117 H11H 109.5 . . ?
C101 C117 H11I 109.5 . . ?
H11G C117 H11H 109.5 . . ?
H11G C117 H11I 109.5 . . ?
H11H C117 H11I 109.5 . . ?
C48 C118 H118 119.4 . . ?
C140 C118 C48 121.3(2) . . ?
C140 C118 H118 119.4 . . ?
C101 C119 H11J 109.5 . . ?
C101 C119 H11K 109.5 . . ?
C101 C119 H11L 109.5 . . ?
H11J C119 H11K 109.5 . . ?
H11J C119 H11L 109.5 . . ?
H11K C119 H11L 109.5 . . ?
C28 C122 H122 118.3 . . ?
C94 C122 C28 123.4(2) . . ?
C94 C122 H122 118.3 . . ?
C27 C123 H12G 109.5 . . ?
C27 C123 H12H 109.5 . . ?
C27 C123 H12I 109.5 . . ?
H12G C123 H12H 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
C142 C128 H128 119.9 . . ?
C148 C128 H128 119.9 . . ?
C148 C128 C142 120.3(2) . . ?
C49 C131 H131 119.0 . . ?
C63 C131 C49 121.9(3) . . ?
C63 C131 H131 119.0 . . ?
C74 C132 C40 120.1(2) . . ?
C148 C132 C40 122.4(2) . . ?
C148 C132 C74 117.3(2) . . ?
C33 C135 C37 121.8(3) . . ?
C33 C135 C137 118.0(3) . . ?
C137 C135 C37 120.2(3) . . ?
C80 C136 C96 122.6(2) . . ?
C80 C136 H136 118.7 . . ?
C96 C136 H136 118.7 . . ?
C55 C137 H137 119.1 . . ?
C135 C137 C55 121.7(3) . . ?
C135 C137 H137 119.1 . . ?
C86 C138 C13 118.2(2) . . ?
C95 C138 C13 122.4(2) . . ?
C95 C138 C86 119.3(2) . . ?
C94 C140 H140 119.2 . . ?
C118 C140 C94 121.6(2) . . ?
C118 C140 H140 119.2 . . ?
C107 C141 H14A 109.5 . . ?
C107 C141 H14B 109.5 . . ?
C107 C141 H14C 109.5 . . ?
H14A C141 H14B 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C116 C142 C128 119.8(2) . . ?
C116 C142 H142 120.1 . . ?
C128 C142 H142 120.1 . . ?
C128 C148 C132 121.8(2) . . ?
C128 C148 H148 119.1 . . ?
C132 C148 H148 119.1 . . ?
C63 C149 H14D 109.5 . . ?
C63 C149 H14E 109.5 . . ?
C63 C149 H14F 109.5 . . ?
H14D C149 H14E 109.5 . . ?
H14D C149 H14F 109.5 . . ?
H14E C149 H14F 109.5 . . ?
C69 C35 H35 119.9 . . ?
C69 C35 C139 120.1(3) . . ?
C139 C35 H35 119.9 . . ?
C35 C69 H69 120.1 . . ?
C35 C69 C147 119.9(3) . . ?
C147 C69 H69 120.1 . . ?
C127 C73 H73 119.9 . . ?
C127 C73 C147 120.2(3) . . ?
C147 C73 H73 119.9 . . ?
C73 C127 H127 120.0 . . ?
C73 C127 C139 119.9(3) . . ?
C139 C127 H127 120.0 . . ?
C35 C139 H139 120.2 . . ?
C127 C139 C35 119.5(3) . . ?
C127 C139 H139 120.2 . . ?
C69 C147 C73 120.3(3) . . ?
C69 C147 H147 119.8 . . ?
C73 C147 H147 119.8 . . ?
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
C1 C12 1.424(3) . ?
C1 C18 1.430(3) . ?
C1 C38 1.428(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C105 1.534(4) . ?
C3 H3 0.9500 . ?
C3 C47 1.368(4) . ?
C3 C150 1.408(3) . ?
C4 C12 1.406(3) . ?
C4 C26 1.432(3) . ?
C4 C46 1.429(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C68 1.508(3) . ?
C6 C22 1.407(3) . ?
C6 C24 1.466(3) . ?
C6 C56 1.405(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C81 1.510(4) . ?
C8 C18 1.430(3) . ?
C8 C26 1.401(3) . ?
C8 C64 1.442(3) . ?
C11 C23 1.384(3) . ?
C11 C104 1.403(4) . ?
C11 C115 1.505(4) . ?
C12 C24 1.435(3) . ?
C15 H15 0.9500 . ?
C15 C87 1.423(4) . ?
C15 C143 1.354(4) . ?
C18 C82 1.426(3) . ?
C19 H19 0.9500 . ?
C19 C68 1.394(3) . ?
C19 C120 1.386(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C41 1.540(3) . ?
C22 H22 0.9500 . ?
C22 C84 1.373(3) . ?
C23 H23 0.9500 . ?
C23 C146 1.383(4) . ?
C24 C58 1.364(3) . ?
C26 C112 1.431(3) . ?
C38 C43 1.387(3) . ?
C38 C56 1.464(3) . ?
C41 C51 1.536(4) . ?
C41 C53 1.527(4) . ?
C41 C84 1.537(3) . ?
C42 H42 0.9500 . ?
C42 C64 1.377(3) . ?
C42 C126 1.426(3) . ?
C43 H43 0.9500 . ?
C43 C89 1.386(3) . ?
C45 C77 1.427(4) . ?
C45 C87 1.443(4) . ?
C45 C125 1.413(4) . ?
C46 C70 1.427(3) . ?
C46 C77 1.413(3) . ?
C47 H47 0.9500 . ?
C47 C108 1.399(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C56 C130 1.406(3) . ?
C58 H58 0.9500 . ?
C58 C70 1.418(3) . ?
C59 H59 0.9500 . ?
C59 C97 1.414(4) . ?
C59 C113 1.358(4) . ?
C64 C114 1.472(3) . ?
C68 C78 1.399(4) . ?
C70 C75 1.402(3) . ?
C75 C78 1.502(3) . ?
C75 C87 1.409(3) . ?
C77 C134 1.460(3) . ?
C78 C81 1.396(4) . ?
C79 C93 1.429(3) . ?
C79 C100 1.429(3) . ?
C79 C124 1.414(3) . ?
C81 C106 1.392(3) . ?
C82 C89 1.393(3) . ?
C82 C108 1.465(3) . ?
C84 C99 1.409(3) . ?
C85 C91 1.389(3) . ?
C85 C104 1.411(3) . ?
C85 C121 1.497(4) . ?
C89 H89 0.9500 . ?
C91 H91 0.9500 . ?
C91 C146 1.389(4) . ?
C93 C113 1.428(4) . ?
C93 C134 1.437(3) . ?
C97 H97 0.9500 . ?
C97 C100 1.360(4) . ?
C99 H99 0.9500 . ?
C99 C130 1.373(3) . ?
C100 H100 0.9500 . ?
C103 H10A 0.9800 . ?
C103 H10B 0.9800 . ?
C103 H10C 0.9800 . ?
C103 C120 1.517(3) . ?
C104 C124 1.504(3) . ?
C105 C129 1.532(4) . ?
C105 C133 1.527(4) . ?
C105 C150 1.531(3) . ?
C106 H106 0.9500 . ?
C106 C120 1.386(4) . ?
C108 C114 1.412(3) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C111 C146 1.516(3) . ?
C112 C126 1.434(3) . ?
C112 C134 1.408(3) . ?
C113 H113 0.9500 . ?
C114 C144 1.404(3) . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C124 C126 1.399(3) . ?
C125 H125 0.9500 . ?
C125 C145 1.357(4) . ?
C129 H12D 0.9800 . ?
C129 H12E 0.9800 . ?
C129 H12F 0.9800 . ?
C130 H130 0.9500 . ?
C133 H13A 0.9800 . ?
C133 H13B 0.9800 . ?
C133 H13C 0.9800 . ?
C143 H143 0.9500 . ?
C143 C145 1.414(4) . ?
C144 H144 0.9500 . ?
C144 C150 1.383(3) . ?
C145 H145 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C55 1.514(4) . ?
C10 C44 1.433(3) . ?
C10 C72 1.429(3) . ?
C10 C102 1.405(3) . ?
C13 C55 1.390(4) . ?
C13 C107 1.408(4) . ?
C13 C138 1.503(3) . ?
C14 C34 1.403(3) . ?
C14 C54 1.469(3) . ?
C14 C96 1.403(3) . ?
C16 C32 1.425(3) . ?
C16 C52 1.418(3) . ?
C16 C102 1.429(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C83 1.527(4) . ?
C20 H20 0.9500 . ?
C20 C54 1.389(3) . ?
C20 C92 1.387(3) . ?
C25 H25 0.9500 . ?
C25 C61 1.362(4) . ?
C25 C88 1.425(4) . ?
C27 C39 1.404(4) . ?
C27 C57 1.392(4) . ?
C27 C123 1.506(4) . ?
C28 C48 1.408(3) . ?
C28 C50 1.462(3) . ?
C28 C122 1.407(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C101 1.520(4) . ?
C30 C62 1.405(3) . ?
C30 C72 1.437(3) . ?
C30 C86 1.437(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C83 1.534(4) . ?
C32 C54 1.421(3) . ?
C32 C60 1.429(3) . ?
C33 H33 0.9500 . ?
C33 C107 1.389(4) . ?
C33 C135 1.373(4) . ?
C34 H34 0.9500 . ?
C34 C110 1.383(3) . ?
C36 C44 1.437(3) . ?
C36 C90 1.409(3) . ?
C36 C98 1.418(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C135 1.522(4) . ?
C39 C49 1.404(3) . ?
C39 C90 1.502(3) . ?
C40 C44 1.404(3) . ?
C40 C62 1.464(3) . ?
C40 C132 1.436(3) . ?
C48 C52 1.470(3) . ?
C48 C118 1.405(3) . ?
C49 C65 1.504(4) . ?
C49 C131 1.399(4) . ?
C50 C98 1.371(3) . ?
C50 C102 1.441(3) . ?
C52 C92 1.389(3) . ?
C55 C137 1.398(4) . ?
C57 H57 0.9500 . ?
C57 C63 1.381(4) . ?
C60 C66 1.442(3) . ?
C60 C72 1.403(3) . ?
C61 H61 0.9500 . ?
C61 C67 1.411(4) . ?
C62 C88 1.437(3) . ?
C63 C131 1.385(4) . ?
C63 C149 1.522(4) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C76 1.370(3) . ?
C66 C96 1.469(3) . ?
C67 H67 0.9500 . ?
C67 C109 1.346(4) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C83 1.519(4) . ?
C74 C90 1.411(3) . ?
C74 C116 1.425(3) . ?
C74 C132 1.433(3) . ?
C76 H76 0.9500 . ?
C76 C86 1.419(3) . ?
C80 C101 1.535(3) . ?
C80 C110 1.397(3) . ?
C80 C136 1.390(3) . ?
C83 C94 1.535(3) . ?
C86 C138 1.405(3) . ?
C88 C95 1.432(4) . ?
C92 H92 0.9500 . ?
C94 C122 1.373(3) . ?
C94 C140 1.405(4) . ?
C95 C109 1.433(4) . ?
C95 C138 1.403(4) . ?
C96 C136 1.410(3) . ?
C98 H98 0.9500 . ?
C101 C117 1.541(4) . ?
C101 C119 1.540(4) . ?
C107 C141 1.503(4) . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?
C116 H116 0.9500 . ?
C116 C142 1.353(4) . ?
C117 H11G 0.9800 . ?
C117 H11H 0.9800 . ?
C117 H11I 0.9800 . ?
C118 H118 0.9500 . ?
C118 C140 1.381(3) . ?
C119 H11J 0.9800 . ?
C119 H11K 0.9800 . ?
C119 H11L 0.9800 . ?
C122 H122 0.9500 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C128 H128 0.9500 . ?
C128 C142 1.412(4) . ?
C128 C148 1.366(4) . ?
C131 H131 0.9500 . ?
C132 C148 1.423(3) . ?
C135 C137 1.388(5) . ?
C136 H136 0.9500 . ?
C137 H137 0.9500 . ?
C140 H140 0.9500 . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C142 H142 0.9500 . ?
C148 H148 0.9500 . ?
C149 H14D 0.9800 . ?
C149 H14E 0.9800 . ?
C149 H14F 0.9800 . ?
C35 H35 0.9500 . ?
C35 C69 1.370(4) . ?
C35 C139 1.390(4) . ?
C69 H69 0.9500 . ?
C69 C147 1.371(5) . ?
C73 H73 0.9500 . ?
C73 C127 1.372(5) . ?
C73 C147 1.375(5) . ?
C127 H127 0.9500 . ?
C127 C139 1.378(4) . ?
C139 H139 0.9500 . ?
C147 H147 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C12 C24 C6 -6.5(3) . . . . ?
C1 C12 C24 C58 173.3(2) . . . . ?
C1 C18 C82 C89 4.0(4) . . . . ?
C1 C18 C82 C108 -174.3(2) . . . . ?
C1 C38 C43 C89 1.4(4) . . . . ?
C1 C38 C56 C6 -5.4(4) . . . . ?
C1 C38 C56 C130 176.7(2) . . . . ?
C2 C105 C150 C3 -62.5(3) . . . . ?
C2 C105 C150 C144 116.3(3) . . . . ?
C3 C47 C108 C82 -173.9(3) . . . . ?
C3 C47 C108 C114 1.6(4) . . . . ?
C4 C12 C24 C6 174.9(2) . . . . ?
C4 C12 C24 C58 -5.3(4) . . . . ?
C4 C26 C112 C126 -171.2(2) . . . . ?
C4 C26 C112 C134 4.3(4) . . . . ?
C4 C46 C70 C58 -6.6(4) . . . . ?
C4 C46 C70 C75 173.3(2) . . . . ?
C4 C46 C77 C45 -161.1(2) . . . . ?
C4 C46 C77 C134 14.4(4) . . . . ?
C5 C68 C78 C75 -5.2(3) . . . . ?
C5 C68 C78 C81 -176.3(2) . . . . ?
C6 C22 C84 C41 176.5(2) . . . . ?
C6 C22 C84 C99 -1.5(4) . . . . ?
C6 C24 C58 C70 -178.7(2) . . . . ?
C6 C56 C130 C99 -2.3(4) . . . . ?
C7 C81 C106 C120 -176.1(2) . . . . ?
C8 C18 C82 C89 -173.8(2) . . . . ?
C8 C18 C82 C108 7.9(3) . . . . ?
C8 C26 C112 C126 4.4(4) . . . . ?
C8 C26 C112 C134 179.8(2) . . . . ?
C8 C64 C114 C108 13.6(3) . . . . ?
C8 C64 C114 C144 -165.5(2) . . . . ?
C11 C23 C146 C91 2.5(4) . . . . ?
C11 C23 C146 C111 -173.3(2) . . . . ?
C11 C104 C124 C79 -87.5(3) . . . . ?
C11 C104 C124 C126 83.2(3) . . . . ?
C12 C1 C18 C8 -5.7(3) . . . . ?
C12 C1 C18 C82 176.5(2) . . . . ?
C12 C1 C38 C43 -179.2(2) . . . . ?
C12 C1 C38 C56 -0.6(4) . . . . ?
C12 C4 C26 C8 -5.7(4) . . . . ?
C12 C4 C26 C112 170.0(2) . . . . ?
C12 C4 C46 C70 3.0(4) . . . . ?
C12 C4 C46 C77 -179.5(2) . . . . ?
C12 C24 C58 C70 1.6(4) . . . . ?
C15 C143 C145 C125 3.8(6) . . . . ?
C18 C1 C12 C4 5.2(3) . . . . ?
C18 C1 C12 C24 -173.3(2) . . . . ?
C18 C1 C38 C43 0.6(4) . . . . ?
C18 C1 C38 C56 179.2(2) . . . . ?
C18 C8 C26 C4 5.2(3) . . . . ?
C18 C8 C26 C112 -170.3(2) . . . . ?
C18 C8 C64 C42 166.2(2) . . . . ?
C18 C8 C64 C114 -11.5(3) . . . . ?
C18 C82 C89 C43 -2.2(4) . . . . ?
C18 C82 C108 C47 169.6(2) . . . . ?
C18 C82 C108 C114 -5.7(4) . . . . ?
C19 C68 C78 C75 170.8(2) . . . . ?
C19 C68 C78 C81 -0.3(3) . . . . ?
C21 C41 C84 C22 3.8(3) . . . . ?
C21 C41 C84 C99 -178.3(2) . . . . ?
C22 C6 C24 C12 -178.8(2) . . . . ?
C22 C6 C24 C58 1.4(4) . . . . ?
C22 C6 C56 C38 -175.2(2) . . . . ?
C22 C6 C56 C130 2.7(4) . . . . ?
C22 C84 C99 C130 2.0(4) . . . . ?
C23 C11 C104 C85 0.4(3) . . . . ?
C23 C11 C104 C124 176.6(2) . . . . ?
C24 C6 C22 C84 178.6(2) . . . . ?
C24 C6 C56 C38 5.4(4) . . . . ?
C24 C6 C56 C130 -176.7(2) . . . . ?
C24 C58 C70 C46 4.4(4) . . . . ?
C24 C58 C70 C75 -175.5(2) . . . . ?
C26 C4 C12 C1 0.4(4) . . . . ?
C26 C4 C12 C24 178.9(2) . . . . ?
C26 C4 C46 C70 -173.0(2) . . . . ?
C26 C4 C46 C77 4.5(4) . . . . ?
C26 C8 C18 C1 0.5(3) . . . . ?
C26 C8 C18 C82 178.3(2) . . . . ?
C26 C8 C64 C42 -11.3(3) . . . . ?
C26 C8 C64 C114 171.0(2) . . . . ?
C26 C112 C126 C42 -11.7(3) . . . . ?
C26 C112 C126 C124 167.2(2) . . . . ?
C26 C112 C134 C77 14.6(4) . . . . ?
C26 C112 C134 C93 -159.3(2) . . . . ?
C38 C1 C12 C4 -175.0(2) . . . . ?
C38 C1 C12 C24 6.5(3) . . . . ?
C38 C1 C18 C8 174.5(2) . . . . ?
C38 C1 C18 C82 -3.3(3) . . . . ?
C38 C43 C89 C82 -0.6(4) . . . . ?
C38 C56 C130 C99 175.6(3) . . . . ?
C41 C84 C99 C130 -176.1(3) . . . . ?
C42 C64 C114 C108 -164.1(2) . . . . ?
C42 C64 C114 C144 16.9(4) . . . . ?
C43 C38 C56 C6 173.2(2) . . . . ?
C43 C38 C56 C130 -4.7(4) . . . . ?
C45 C77 C134 C93 -35.2(4) . . . . ?
C45 C77 C134 C112 151.3(3) . . . . ?
C45 C125 C145 C143 -0.6(6) . . . . ?
C46 C4 C12 C1 -175.6(2) . . . . ?
C46 C4 C12 C24 3.0(4) . . . . ?
C46 C4 C26 C8 170.4(2) . . . . ?
C46 C4 C26 C112 -14.0(3) . . . . ?
C46 C70 C75 C78 176.4(2) . . . . ?
C46 C70 C75 C87 -7.8(4) . . . . ?
C46 C77 C134 C93 149.7(3) . . . . ?
C46 C77 C134 C112 -23.9(4) . . . . ?
C47 C3 C150 C105 176.9(3) . . . . ?
C47 C3 C150 C144 -2.0(4) . . . . ?
C47 C108 C114 C64 179.4(2) . . . . ?
C47 C108 C114 C144 -1.5(4) . . . . ?
C51 C41 C84 C22 -115.4(3) . . . . ?
C51 C41 C84 C99 62.6(3) . . . . ?
C53 C41 C84 C22 124.5(3) . . . . ?
C53 C41 C84 C99 -57.6(3) . . . . ?
C56 C6 C22 C84 -0.8(4) . . . . ?
C56 C6 C24 C12 0.6(3) . . . . ?
C56 C6 C24 C58 -179.2(2) . . . . ?
C56 C38 C43 C89 -177.2(3) . . . . ?
C58 C70 C75 C78 -3.7(4) . . . . ?
C58 C70 C75 C87 172.1(2) . . . . ?
C59 C97 C100 C79 -0.3(4) . . . . ?
C64 C8 C18 C1 -177.0(2) . . . . ?
C64 C8 C18 C82 0.8(3) . . . . ?
C64 C8 C26 C4 -177.3(2) . . . . ?
C64 C8 C26 C112 7.2(3) . . . . ?
C64 C42 C126 C112 7.8(4) . . . . ?
C64 C42 C126 C124 -171.0(2) . . . . ?
C64 C114 C144 C150 178.7(2) . . . . ?
C68 C19 C120 C103 -176.4(2) . . . . ?
C68 C19 C120 C106 1.9(4) . . . . ?
C68 C78 C81 C7 176.8(2) . . . . ?
C68 C78 C81 C106 1.0(4) . . . . ?
C70 C46 C77 C45 16.4(4) . . . . ?
C70 C46 C77 C134 -168.2(2) . . . . ?
C70 C75 C78 C68 -82.5(3) . . . . ?
C70 C75 C78 C81 88.6(3) . . . . ?
C70 C75 C87 C15 -171.4(3) . . . . ?
C70 C75 C87 C45 7.1(4) . . . . ?
C75 C78 C81 C7 5.9(4) . . . . ?
C75 C78 C81 C106 -169.9(2) . . . . ?
C77 C45 C87 C15 -176.2(3) . . . . ?
C77 C45 C87 C75 5.3(4) . . . . ?
C77 C45 C125 C145 179.1(3) . . . . ?
C77 C46 C70 C58 175.9(2) . . . . ?
C77 C46 C70 C75 -4.2(4) . . . . ?
C78 C75 C87 C15 4.2(4) . . . . ?
C78 C75 C87 C45 -177.3(3) . . . . ?
C78 C81 C106 C120 -0.2(4) . . . . ?
C79 C93 C113 C59 -5.1(4) . . . . ?
C79 C93 C134 C77 172.9(3) . . . . ?
C79 C93 C134 C112 -13.5(4) . . . . ?
C79 C124 C126 C42 176.6(2) . . . . ?
C79 C124 C126 C112 -2.2(4) . . . . ?
C81 C106 C120 C19 -1.3(4) . . . . ?
C81 C106 C120 C103 177.1(2) . . . . ?
C82 C108 C114 C64 -5.0(4) . . . . ?
C82 C108 C114 C144 174.0(2) . . . . ?
C84 C99 C130 C56 0.0(4) . . . . ?
C85 C91 C146 C23 -1.2(4) . . . . ?
C85 C91 C146 C111 174.7(2) . . . . ?
C85 C104 C124 C79 88.7(3) . . . . ?
C85 C104 C124 C126 -100.6(3) . . . . ?
C87 C15 C143 C145 -0.7(6) . . . . ?
C87 C45 C77 C46 -16.9(4) . . . . ?
C87 C45 C77 C134 168.0(3) . . . . ?
C87 C45 C125 C145 -5.4(5) . . . . ?
C87 C75 C78 C68 101.9(3) . . . . ?
C87 C75 C78 C81 -87.0(3) . . . . ?
C89 C82 C108 C47 -8.6(4) . . . . ?
C89 C82 C108 C114 176.1(2) . . . . ?
C91 C85 C104 C11 0.9(3) . . . . ?
C91 C85 C104 C124 -175.2(2) . . . . ?
C93 C79 C100 C97 -5.0(4) . . . . ?
C93 C79 C124 C104 175.3(2) . . . . ?
C93 C79 C124 C126 4.5(4) . . . . ?
C97 C59 C113 C93 -0.2(5) . . . . ?
C100 C79 C93 C113 7.5(4) . . . . ?
C100 C79 C93 C134 -179.7(2) . . . . ?
C100 C79 C124 C104 -1.5(4) . . . . ?
C100 C79 C124 C126 -172.3(2) . . . . ?
C104 C11 C23 C146 -2.1(4) . . . . ?
C104 C85 C91 C146 -0.5(4) . . . . ?
C104 C124 C126 C42 6.0(4) . . . . ?
C104 C124 C126 C112 -172.8(2) . . . . ?
C108 C82 C89 C43 176.1(3) . . . . ?
C108 C114 C144 C150 -0.3(4) . . . . ?
C113 C59 C97 C100 3.0(5) . . . . ?
C113 C93 C134 C77 -14.7(4) . . . . ?
C113 C93 C134 C112 158.9(3) . . . . ?
C114 C144 C150 C3 2.0(4) . . . . ?
C114 C144 C150 C105 -176.8(2) . . . . ?
C115 C11 C23 C146 173.0(2) . . . . ?
C115 C11 C104 C85 -174.7(2) . . . . ?
C115 C11 C104 C124 1.5(3) . . . . ?
C120 C19 C68 C5 174.8(2) . . . . ?
C120 C19 C68 C78 -1.2(4) . . . . ?
C121 C85 C91 C146 -178.6(2) . . . . ?
C121 C85 C104 C11 179.1(2) . . . . ?
C121 C85 C104 C124 2.9(4) . . . . ?
C124 C79 C93 C113 -169.3(3) . . . . ?
C124 C79 C93 C134 3.5(4) . . . . ?
C124 C79 C100 C97 171.8(3) . . . . ?
C125 C45 C77 C46 158.6(3) . . . . ?
C125 C45 C77 C134 -16.6(5) . . . . ?
C125 C45 C87 C15 8.2(4) . . . . ?
C125 C45 C87 C75 -170.4(3) . . . . ?
C126 C42 C64 C8 3.8(4) . . . . ?
C126 C42 C64 C114 -178.6(2) . . . . ?
C126 C112 C134 C77 -170.1(2) . . . . ?
C126 C112 C134 C93 16.0(4) . . . . ?
C129 C105 C150 C3 177.8(3) . . . . ?
C129 C105 C150 C144 -3.3(4) . . . . ?
C133 C105 C150 C3 56.7(3) . . . . ?
C133 C105 C150 C144 -124.5(3) . . . . ?
C134 C93 C113 C59 -177.6(3) . . . . ?
C134 C112 C126 C42 172.8(2) . . . . ?
C134 C112 C126 C124 -8.3(4) . . . . ?
C143 C15 C87 C45 -5.3(5) . . . . ?
C143 C15 C87 C75 173.2(3) . . . . ?
C150 C3 C47 C108 0.2(5) . . . . ?
C9 C55 C137 C135 177.5(3) . . . . ?
C13 C55 C137 C135 -1.4(5) . . . . ?
C14 C34 C110 C80 -0.9(4) . . . . ?
C14 C96 C136 C80 0.9(4) . . . . ?
C16 C32 C54 C14 178.51(19) . . . . ?
C16 C32 C54 C20 -4.3(3) . . . . ?
C16 C32 C60 C66 172.37(19) . . . . ?
C16 C32 C60 C72 -4.4(3) . . . . ?
C16 C52 C92 C20 -0.7(3) . . . . ?
C17 C83 C94 C122 -98.4(3) . . . . ?
C17 C83 C94 C140 81.0(3) . . . . ?
C25 C61 C67 C109 -5.1(5) . . . . ?
C25 C88 C95 C109 -8.3(4) . . . . ?
C25 C88 C95 C138 168.6(3) . . . . ?
C27 C39 C49 C65 178.3(3) . . . . ?
C27 C39 C49 C131 -0.4(4) . . . . ?
C27 C39 C90 C36 -76.8(3) . . . . ?
C27 C39 C90 C74 101.1(3) . . . . ?
C27 C57 C63 C131 -1.0(5) . . . . ?
C27 C57 C63 C149 177.5(3) . . . . ?
C28 C48 C52 C16 4.1(3) . . . . ?
C28 C48 C52 C92 -176.4(2) . . . . ?
C28 C48 C118 C140 1.0(3) . . . . ?
C28 C50 C98 C36 179.8(2) . . . . ?
C28 C50 C102 C10 -173.84(19) . . . . ?
C28 C50 C102 C16 7.4(3) . . . . ?
C30 C62 C88 C25 -159.2(2) . . . . ?
C30 C62 C88 C95 15.3(4) . . . . ?
C30 C86 C138 C13 -179.4(2) . . . . ?
C30 C86 C138 C95 4.4(4) . . . . ?
C31 C83 C94 C122 21.8(3) . . . . ?
C31 C83 C94 C140 -158.9(2) . . . . ?
C32 C16 C52 C48 177.44(19) . . . . ?
C32 C16 C52 C92 -2.1(3) . . . . ?
C32 C16 C102 C10 -2.0(3) . . . . ?
C32 C16 C102 C50 176.79(19) . . . . ?
C32 C60 C66 C76 -169.5(2) . . . . ?
C32 C60 C66 C96 9.4(3) . . . . ?
C32 C60 C72 C10 -1.5(3) . . . . ?
C32 C60 C72 C30 172.8(2) . . . . ?
C33 C135 C137 C55 -1.1(5) . . . . ?
C34 C14 C54 C20 10.9(3) . . . . ?
C34 C14 C54 C32 -172.0(2) . . . . ?
C34 C14 C96 C66 175.2(2) . . . . ?
C34 C14 C96 C136 -3.4(3) . . . . ?
C37 C135 C137 C55 178.2(3) . . . . ?
C39 C27 C57 C63 0.9(4) . . . . ?
C39 C49 C131 C63 0.3(4) . . . . ?
C40 C62 C88 C25 15.4(4) . . . . ?
C40 C62 C88 C95 -170.1(2) . . . . ?
C40 C132 C148 C128 179.8(2) . . . . ?
C44 C10 C72 C30 14.0(3) . . . . ?
C44 C10 C72 C60 -171.6(2) . . . . ?
C44 C10 C102 C16 173.3(2) . . . . ?
C44 C10 C102 C50 -5.5(3) . . . . ?
C44 C36 C90 C39 -177.2(2) . . . . ?
C44 C36 C90 C74 4.8(3) . . . . ?
C44 C36 C98 C50 -6.2(3) . . . . ?
C44 C40 C62 C30 24.7(3) . . . . ?
C44 C40 C62 C88 -149.9(2) . . . . ?
C44 C40 C132 C74 16.1(3) . . . . ?
C44 C40 C132 C148 -158.6(2) . . . . ?
C48 C28 C50 C98 171.5(2) . . . . ?
C48 C28 C50 C102 -5.9(3) . . . . ?
C48 C28 C122 C94 -1.0(3) . . . . ?
C48 C52 C92 C20 179.8(2) . . . . ?
C48 C118 C140 C94 -0.3(4) . . . . ?
C49 C39 C90 C36 102.0(3) . . . . ?
C49 C39 C90 C74 -80.0(3) . . . . ?
C50 C28 C48 C52 0.2(3) . . . . ?
C50 C28 C48 C118 -179.93(19) . . . . ?
C50 C28 C122 C94 178.6(2) . . . . ?
C52 C16 C32 C54 4.6(3) . . . . ?
C52 C16 C32 C60 -174.0(2) . . . . ?
C52 C16 C102 C10 178.1(2) . . . . ?
C52 C16 C102 C50 -3.1(3) . . . . ?
C52 C48 C118 C140 -179.2(2) . . . . ?
C54 C14 C34 C110 -175.7(2) . . . . ?
C54 C14 C96 C66 -5.7(3) . . . . ?
C54 C14 C96 C136 175.7(2) . . . . ?
C54 C20 C92 C52 1.0(3) . . . . ?
C54 C32 C60 C66 -6.3(3) . . . . ?
C54 C32 C60 C72 177.0(2) . . . . ?
C55 C13 C107 C33 -1.3(4) . . . . ?
C55 C13 C107 C141 -179.7(3) . . . . ?
C55 C13 C138 C86 91.5(3) . . . . ?
C55 C13 C138 C95 -92.4(3) . . . . ?
C57 C27 C39 C49 -0.2(4) . . . . ?
C57 C27 C39 C90 178.7(2) . . . . ?
C57 C63 C131 C49 0.3(5) . . . . ?
C60 C32 C54 C14 -2.8(3) . . . . ?
C60 C32 C54 C20 174.36(19) . . . . ?
C60 C66 C76 C86 -2.9(4) . . . . ?
C60 C66 C96 C14 -3.3(3) . . . . ?
C60 C66 C96 C136 175.2(2) . . . . ?
C61 C25 C88 C62 179.3(3) . . . . ?
C61 C25 C88 C95 4.7(4) . . . . ?
C61 C67 C109 C95 1.2(5) . . . . ?
C62 C30 C72 C10 -5.0(3) . . . . ?
C62 C30 C72 C60 -179.4(2) . . . . ?
C62 C30 C86 C76 -176.3(2) . . . . ?
C62 C30 C86 C138 5.3(4) . . . . ?
C62 C40 C44 C10 -16.0(3) . . . . ?
C62 C40 C44 C36 167.1(2) . . . . ?
C62 C40 C132 C74 -169.3(2) . . . . ?
C62 C40 C132 C148 16.0(4) . . . . ?
C62 C88 C95 C109 177.0(3) . . . . ?
C62 C88 C95 C138 -6.1(4) . . . . ?
C65 C49 C131 C63 -178.4(3) . . . . ?
C66 C60 C72 C10 -178.22(19) . . . . ?
C66 C60 C72 C30 -4.0(3) . . . . ?
C66 C76 C86 C30 -4.8(4) . . . . ?
C66 C76 C86 C138 173.6(2) . . . . ?
C66 C96 C136 C80 -177.6(2) . . . . ?
C71 C83 C94 C122 141.4(3) . . . . ?
C71 C83 C94 C140 -39.3(3) . . . . ?
C72 C10 C44 C36 173.66(19) . . . . ?
C72 C10 C44 C40 -3.3(3) . . . . ?
C72 C10 C102 C16 -3.8(3) . . . . ?
C72 C10 C102 C50 177.38(19) . . . . ?
C72 C30 C62 C40 -14.2(3) . . . . ?
C72 C30 C62 C88 160.7(2) . . . . ?
C72 C30 C86 C76 8.0(3) . . . . ?
C72 C30 C86 C138 -170.4(2) . . . . ?
C72 C60 C66 C76 7.3(3) . . . . ?
C72 C60 C66 C96 -173.8(2) . . . . ?
C74 C116 C142 C128 2.4(4) . . . . ?
C74 C132 C148 C128 5.0(3) . . . . ?
C76 C66 C96 C14 175.5(2) . . . . ?
C76 C66 C96 C136 -5.9(4) . . . . ?
C76 C86 C138 C13 2.3(4) . . . . ?
C76 C86 C138 C95 -174.0(2) . . . . ?
C83 C94 C122 C28 -179.0(2) . . . . ?
C83 C94 C140 C118 179.6(2) . . . . ?
C86 C30 C62 C40 170.2(2) . . . . ?
C86 C30 C62 C88 -14.9(3) . . . . ?
C86 C30 C72 C10 170.7(2) . . . . ?
C86 C30 C72 C60 -3.7(3) . . . . ?
C88 C25 C61 C67 2.0(5) . . . . ?
C88 C95 C109 C67 5.5(4) . . . . ?
C88 C95 C138 C13 -179.9(2) . . . . ?
C88 C95 C138 C86 -3.8(4) . . . . ?
C90 C36 C44 C10 -169.2(2) . . . . ?
C90 C36 C44 C40 7.8(3) . . . . ?
C90 C36 C98 C50 172.2(2) . . . . ?
C90 C39 C49 C65 -0.6(4) . . . . ?
C90 C39 C49 C131 -179.3(2) . . . . ?
C90 C74 C116 C142 -174.4(2) . . . . ?
C90 C74 C132 C40 -4.0(3) . . . . ?
C90 C74 C132 C148 170.9(2) . . . . ?
C92 C20 C54 C14 178.7(2) . . . . ?
C92 C20 C54 C32 1.5(3) . . . . ?
C96 C14 C34 C110 3.5(3) . . . . ?
C96 C14 C54 C20 -168.2(2) . . . . ?
C96 C14 C54 C32 8.9(3) . . . . ?
C96 C66 C76 C86 178.3(2) . . . . ?
C98 C36 C44 C10 9.2(3) . . . . ?
C98 C36 C44 C40 -173.8(2) . . . . ?
C98 C36 C90 C39 4.4(3) . . . . ?
C98 C36 C90 C74 -173.6(2) . . . . ?
C98 C50 C102 C10 8.7(3) . . . . ?
C98 C50 C102 C16 -170.1(2) . . . . ?
C101 C80 C110 C34 177.6(2) . . . . ?
C101 C80 C136 C96 -177.7(2) . . . . ?
C102 C10 C44 C36 -3.5(3) . . . . ?
C102 C10 C44 C40 179.6(2) . . . . ?
C102 C10 C72 C30 -168.8(2) . . . . ?
C102 C10 C72 C60 5.6(3) . . . . ?
C102 C16 C32 C54 -175.3(2) . . . . ?
C102 C16 C32 C60 6.1(3) . . . . ?
C102 C16 C52 C48 -2.7(3) . . . . ?
C102 C16 C52 C92 177.8(2) . . . . ?
C102 C50 C98 C36 -2.8(3) . . . . ?
C107 C13 C55 C9 -176.4(3) . . . . ?
C107 C13 C55 C137 2.6(4) . . . . ?
C107 C13 C138 C86 -84.3(3) . . . . ?
C107 C13 C138 C95 91.8(3) . . . . ?
C107 C33 C135 C37 -176.8(3) . . . . ?
C107 C33 C135 C137 2.5(5) . . . . ?
C109 C95 C138 C13 -3.1(4) . . . . ?
C109 C95 C138 C86 173.0(3) . . . . ?
C110 C80 C101 C29 1.6(3) . . . . ?
C110 C80 C101 C117 -119.2(3) . . . . ?
C110 C80 C101 C119 122.1(3) . . . . ?
C110 C80 C136 C96 1.6(4) . . . . ?
C116 C74 C90 C36 171.0(2) . . . . ?
C116 C74 C90 C39 -6.9(3) . . . . ?
C116 C74 C132 C40 178.4(2) . . . . ?
C116 C74 C132 C148 -6.7(3) . . . . ?
C118 C48 C52 C16 -175.7(2) . . . . ?
C118 C48 C52 C92 3.8(3) . . . . ?
C122 C28 C48 C52 179.8(2) . . . . ?
C122 C28 C48 C118 -0.4(3) . . . . ?
C122 C28 C50 C98 -8.1(3) . . . . ?
C122 C28 C50 C102 174.6(2) . . . . ?
C122 C94 C140 C118 -1.0(3) . . . . ?
C123 C27 C39 C49 -180.0(3) . . . . ?
C123 C27 C39 C90 -1.1(4) . . . . ?
C123 C27 C57 C63 -179.3(3) . . . . ?
C132 C40 C44 C10 158.9(2) . . . . ?
C132 C40 C44 C36 -17.9(3) . . . . ?
C132 C40 C62 C30 -149.9(2) . . . . ?
C132 C40 C62 C88 35.6(4) . . . . ?
C132 C74 C90 C36 -6.5(3) . . . . ?
C132 C74 C90 C39 175.5(2) . . . . ?
C132 C74 C116 C142 3.2(3) . . . . ?
C135 C33 C107 C13 -1.3(4) . . . . ?
C135 C33 C107 C141 177.1(3) . . . . ?
C136 C80 C101 C29 -179.1(2) . . . . ?
C136 C80 C101 C117 60.0(3) . . . . ?
C136 C80 C101 C119 -58.7(3) . . . . ?
C136 C80 C110 C34 -1.6(4) . . . . ?
C138 C13 C55 C9 7.9(4) . . . . ?
C138 C13 C55 C137 -173.1(3) . . . . ?
C138 C13 C107 C33 174.5(2) . . . . ?
C138 C13 C107 C141 -4.0(4) . . . . ?
C138 C95 C109 C67 -171.4(3) . . . . ?
C140 C94 C122 C28 1.7(3) . . . . ?
C142 C128 C148 C132 0.4(4) . . . . ?
C148 C128 C142 C116 -4.3(4) . . . . ?
C149 C63 C131 C49 -178.2(3) . . . . ?
C35 C69 C147 C73 0.0(6) . . . . ?
C69 C35 C139 C127 0.9(5) . . . . ?
C73 C127 C139 C35 -1.3(5) . . . . ?
C127 C73 C147 C69 -0.4(7) . . . . ?
C139 C35 C69 C147 -0.3(5) . . . . ?
C147 C73 C127 C139 1.1(6) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.502 0.500 -0.502 1316.7 324.2 '8 Benzene'
2 0.104 0.240 0.490 7.3 0.0 ?
3 0.198 0.875 0.790 7.3 0.0 ?
4 0.484 0.276 0.065 8.5 0.0 ?
5 0.516 0.724 0.935 8.5 0.0 ?
6 0.802 0.125 0.210 7.3 0.0 ?
7 0.896 0.760 0.510 7.3 0.0 ?
