#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:30:42 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292814 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/30/7133070.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_7133070
loop_
_publ_author_name
'Hirano, Junichiro'
'Miyoshi, Sayaka'
'Yashima, Eiji'
'Ikai, Tomoyuki'
'Shinokubo, Hiroshi'
'Fukui, Norihito'
_publ_section_title
;
 Synthesis of sterically congested double helicene by alkyne
 cycloisomerization.
;
_journal_issue                   47
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6035
_journal_page_last               6038
_journal_paper_doi               10.1039/d4cc01573h
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C H Cl3, C106 H96 O4'
_chemical_formula_sum            'C107 H97 Cl3 O4'
_chemical_formula_weight         1553.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-14
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-04-05 deposited with the CCDC.	2024-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                92.731(2)
_cell_angle_beta                 92.591(2)
_cell_angle_gamma                108.886(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8817(3)
_cell_length_b                   15.6992(4)
_cell_length_c                   25.2074(6)
_cell_measurement_reflns_used    8739
_cell_measurement_temperature    93
_cell_measurement_theta_max      30.2970
_cell_measurement_theta_min      2.1500
_cell_volume                     4061.44(19)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku Saturn-N'
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.834
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   10.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50   10.00    --  -20.00  45.00  90.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0544611000
_diffrn_orient_matrix_UB_12      0.0013762000
_diffrn_orient_matrix_UB_13      -0.0160659000
_diffrn_orient_matrix_UB_21      -0.0075633000
_diffrn_orient_matrix_UB_22      -0.0435704000
_diffrn_orient_matrix_UB_23      -0.0116489000
_diffrn_orient_matrix_UB_31      -0.0417431000
_diffrn_orient_matrix_UB_32      -0.0197456000
_diffrn_orient_matrix_UB_33      0.0200762000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.1389
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.834
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            37650
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.931
_diffrn_reflns_theta_min         2.093
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       block
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.469
_exptl_crystal_size_mid          0.406
_exptl_crystal_size_min          0.157
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1039
_refine_ls_number_reflns         21468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1577
_refine_ls_R_factor_gt           0.0739
_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)+(0.0744P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.2077
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10884
_reflns_number_total             21468
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc01573h2.cif
_cod_data_source_block           20240312_hj_autored
_cod_depositor_comments          'Adding full bibliography for 7133070.cif.'
_cod_database_code               7133070
_shelx_shelxl_version_number     2018/3
_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   0.974
_shelx_estimated_absorpt_t_min   0.924
_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:
 C107(H107)
2.b Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C102(H10C,H10D), C103(H10E,H10F), C49(H49A,H49B), C50(H50A,
 H50B), C23(H23A,H23B), C76(H76A,H76B), C75(H75A,H75B), C51(H51A,H51B),
 C77(H77A,H77B), C24(H24A,H24B), C25(H25A,H25B)
2.c Aromatic/amide H refined with riding coordinates:
 C57(H57), C97(H97), C65(H65), C95(H95), C91(H91), C86(H86), C63(H63),
 C56(H56), C61(H61), C19(H19), C5(H5), C43(H43), C82(H82), C31(H31), C87(H87),
 C69(H69), C30(H30), C89(H89), C17(H17), C83(H83), C13(H13), C62(H62), C45(H45),
  C39(H39), C4(H4), C60(H60), C88(H88), C11(H11), C71(H71), C8(H8), C34(H34),
 C37(H37), C9(H9), C10(H10), C35(H35), C36(H36)
2.d Idealised Me refined as rotating group:
 C99(H99A,H99B,H99C), C22(H22A,H22B,H22C), C73(H73A,H73B,H73C), C47(H47A,H47B,
 H47C), C100(H10G,H10H,H10I), C48(H48A,H48B,H48C), C21(H21A,H21B,H21C),
 C104(H10J,H10K,H10L), C74(H74A,H74B,H74C), C52(H52A,H52B,H52C), C78(H78A,H78B,
 H78C), C26(H26A,H26B,H26C)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.949
_oxdiff_exptl_absorpt_empirical_full_min 0.432
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
Cl2 Cl -0.00182(7) 0.32579(5) 0.54103(3) 0.0381(2) Uani 1 1 d . . . . .
Cl3 Cl 0.14289(9) 0.30391(6) 0.45024(4) 0.0479(3) Uani 1 1 d . . . . .
Cl1 Cl -0.01463(9) 0.41880(7) 0.44593(4) 0.0560(3) Uani 1 1 d . . . . .
O2 O 1.38693(18) 0.87929(12) 0.88018(8) 0.0275(5) Uani 1 1 d . . . . .
O4 O 0.35692(18) 0.51678(12) 0.54655(8) 0.0271(5) Uani 1 1 d . . . . .
O1 O 0.51751(18) 1.04457(13) 0.63909(8) 0.0305(5) Uani 1 1 d . . . . .
O3 O 0.70655(19) 0.54761(13) 0.98626(8) 0.0319(5) Uani 1 1 d . . . . .
C64 C 0.1499(2) 0.45733(17) 0.75764(12) 0.0214(6) Uani 1 1 d . . . . .
C58 C 0.3269(2) 0.57178(17) 0.71809(11) 0.0209(6) Uani 1 1 d . . . . .
C53 C 0.4179(2) 0.55731(16) 0.75543(11) 0.0178(6) Uani 1 1 d . . . . .
C54 C 0.5542(2) 0.60223(16) 0.74950(11) 0.0180(6) Uani 1 1 d . . . . .
C59 C 0.1927(2) 0.51308(17) 0.71536(12) 0.0224(6) Uani 1 1 d . . . . .
C57 C 0.3693(2) 0.64669(17) 0.68666(11) 0.0220(6) Uani 1 1 d . . . . .
H57 H 0.310505 0.657242 0.662008 0.026 Uiso 1 1 calc R U . . .
C44 C 1.3247(3) 0.90858(18) 0.83945(12) 0.0241(6) Uani 1 1 d . . . . .
C96 C 0.4172(3) 0.48982(18) 0.58866(11) 0.0217(6) Uani 1 1 d . . . . .
C84 C 0.7306(2) 0.45615(17) 0.80934(11) 0.0205(6) Uani 1 1 d . . . . .
C90 C 0.6310(2) 0.29596(17) 0.77996(11) 0.0206(6) Uani 1 1 d . . . . .
C33 C 1.0288(3) 1.01967(17) 0.60673(12) 0.0234(6) Uani 1 1 d . . . . .
C85 C 0.7126(2) 0.36173(17) 0.81684(11) 0.0196(6) Uani 1 1 d . . . . .
C97 C 0.5472(3) 0.52641(17) 0.60440(11) 0.0215(6) Uani 1 1 d . . . . .
H97 H 0.601315 0.570115 0.584588 0.026 Uiso 1 1 calc R U . . .
C105 C 0.7231(2) 0.74393(16) 0.73300(11) 0.0191(6) Uani 1 1 d . . . . .
C65 C 0.2396(2) 0.46113(17) 0.80132(12) 0.0210(6) Uani 1 1 d . . . . .
H65 H 0.207935 0.431030 0.831297 0.025 Uiso 1 1 calc R U . . .
C1 C 0.9513(2) 0.97709(17) 0.81268(11) 0.0196(6) Uani 1 1 d . . . . .
C95 C 0.3375(2) 0.42060(17) 0.61711(11) 0.0223(6) Uani 1 1 d . . . . .
H95 H 0.250797 0.392896 0.605224 0.027 Uiso 1 1 calc R U . . .
C12 C 1.0275(2) 1.14218(18) 0.87610(12) 0.0240(6) Uani 1 1 d . . . . .
C92 C 0.5726(2) 0.41109(17) 0.73149(11) 0.0197(6) Uani 1 1 d . . . . .
C98 C 0.5992(2) 0.49924(17) 0.64943(11) 0.0198(6) Uani 1 1 d . . . . .
C32 C 0.9468(2) 0.95170(17) 0.63887(12) 0.0218(6) Uani 1 1 d . . . . .
C6 C 0.9975(2) 0.97992(18) 0.86620(12) 0.0233(6) Uani 1 1 d . . . . .
C40 C 1.1291(2) 0.98213(17) 0.70684(12) 0.0224(6) Uani 1 1 d . . . . .
C79 C 0.6470(2) 0.47887(16) 0.77261(11) 0.0188(6) Uani 1 1 d . . . . .
C66 C 0.3691(2) 0.50662(17) 0.80132(11) 0.0193(6) Uani 1 1 d . . . . .
C80 C 0.6548(2) 0.57242(17) 0.77272(11) 0.0188(6) Uani 1 1 d . . . . .
C20 C 0.8456(2) 1.10091(17) 0.70647(12) 0.0214(6) Uani 1 1 d . . . . .
C81 C 0.7696(2) 0.63990(17) 0.79383(11) 0.0210(6) Uani 1 1 d . . . . .
C91 C 0.5700(2) 0.32403(17) 0.73569(12) 0.0222(6) Uani 1 1 d . . . . .
H91 H 0.526724 0.281122 0.708569 0.027 Uiso 1 1 calc R U . . .
C86 C 0.7712(3) 0.33429(18) 0.86122(12) 0.0241(6) Uani 1 1 d . . . . .
H86 H 0.825132 0.377487 0.886061 0.029 Uiso 1 1 calc R U . . .
C106 C 0.7949(2) 0.73173(17) 0.77808(11) 0.0194(6) Uani 1 1 d . . . . .
C2 C 0.9162(2) 0.89330(17) 0.78167(11) 0.0201(6) Uani 1 1 d . . . . .
C63 C 0.0192(3) 0.39939(18) 0.75499(12) 0.0252(7) Uani 1 1 d . . . . .
H63 H -0.011538 0.365234 0.783681 0.030 Uiso 1 1 calc R U . . .
C56 C 0.4944(3) 0.70388(17) 0.69166(11) 0.0224(6) Uani 1 1 d . . . . .
H56 H 0.516189 0.757747 0.674826 0.027 Uiso 1 1 calc R U . . .
C94 C 0.3854(2) 0.39284(17) 0.66247(11) 0.0202(6) Uani 1 1 d . . . . .
C72 C 0.4647(2) 0.43789(17) 0.87490(11) 0.0212(6) Uani 1 1 d . . . . .
C7 C 1.0438(3) 1.06504(18) 0.89828(12) 0.0239(6) Uani 1 1 d . . . . .
C93 C 0.5179(2) 0.43525(17) 0.68104(11) 0.0198(6) Uani 1 1 d . . . . .
C14 C 0.9183(2) 1.05419(17) 0.79431(12) 0.0213(6) Uani 1 1 d . . . . .
C55 C 0.5917(2) 0.68240(17) 0.72212(11) 0.0202(6) Uani 1 1 d . . . . .
C15 C 0.8182(2) 1.04587(17) 0.74945(12) 0.0212(6) Uani 1 1 d . . . . .
C101 C 0.4332(3) 0.59666(18) 0.52220(12) 0.0262(7) Uani 1 1 d . . . . .
H10A H 0.506405 0.585703 0.506049 0.031 Uiso 1 1 calc R U . . .
H10B H 0.466890 0.646273 0.549029 0.031 Uiso 1 1 calc R U . . .
C99 C 0.7443(2) 0.54164(18) 0.66209(12) 0.0232(6) Uani 1 1 d . . . . .
H99A H 0.789004 0.542890 0.630020 0.035 Uiso 1 1 calc R U . . .
H99B H 0.773206 0.506806 0.687098 0.035 Uiso 1 1 calc R U . . .
H99C H 0.762689 0.602102 0.677188 0.035 Uiso 1 1 calc R U . . .
C61 C -0.0176(3) 0.44453(18) 0.66822(12) 0.0261(7) Uani 1 1 d . . . . .
H61 H -0.071868 0.437787 0.637635 0.031 Uiso 1 1 calc R U . . .
C19 C 0.7471(3) 1.09863(18) 0.66901(12) 0.0255(7) Uani 1 1 d . . . . .
H19 H 0.766126 1.134768 0.640306 0.031 Uiso 1 1 calc R U . . .
C41 C 1.1928(2) 0.95560(18) 0.75406(11) 0.0215(6) Uani 1 1 d . . . . .
C68 C 0.5197(3) 0.60074(18) 0.87742(12) 0.0233(6) Uani 1 1 d . . . . .
C5 C 0.9836(3) 0.89662(18) 0.88952(12) 0.0246(6) Uani 1 1 d . . . . .
H5 H 1.018137 0.897185 0.924010 0.029 Uiso 1 1 calc R U . . .
C43 C 1.3281(3) 0.99727(18) 0.83582(12) 0.0247(7) Uani 1 1 d . . . . .
H43 H 1.374482 1.041044 0.862020 0.030 Uiso 1 1 calc R U . . .
C82 C 0.8616(2) 0.61381(17) 0.82440(11) 0.0227(6) Uani 1 1 d . . . . .
H82 H 0.939046 0.657088 0.837563 0.027 Uiso 1 1 calc R U . . .
C28 C 0.8983(2) 0.88708(17) 0.72432(11) 0.0200(6) Uani 1 1 d . . . . .
C102 C 0.3494(3) 0.62058(19) 0.48064(12) 0.0270(7) Uani 1 1 d . . . . .
H10C H 0.280554 0.636336 0.497499 0.032 Uiso 1 1 calc R U . . .
H10D H 0.309156 0.568616 0.455923 0.032 Uiso 1 1 calc R U . . .
C31 C 0.8264(2) 0.88893(17) 0.61731(12) 0.0232(6) Uani 1 1 d . . . . .
H31 H 0.796321 0.894117 0.582895 0.028 Uiso 1 1 calc R U . . .
C87 C 0.7490(3) 0.24403(18) 0.86788(12) 0.0264(7) Uani 1 1 d . . . . .
H87 H 0.786659 0.226535 0.897477 0.032 Uiso 1 1 calc R U . . .
C67 C 0.4541(2) 0.51521(17) 0.85144(12) 0.0224(6) Uani 1 1 d . . . . .
C69 C 0.6012(3) 0.60850(18) 0.92225(12) 0.0250(7) Uani 1 1 d . . . . .
H69 H 0.645666 0.665349 0.938430 0.030 Uiso 1 1 calc R U . . .
C30 C 0.7544(3) 0.82118(17) 0.64643(12) 0.0235(6) Uani 1 1 d . . . . .
H30 H 0.682751 0.776162 0.630004 0.028 Uiso 1 1 calc R U . . .
C89 C 0.6135(3) 0.20361(18) 0.78652(12) 0.0255(7) Uani 1 1 d . . . . .
H89 H 0.563539 0.159841 0.761042 0.031 Uiso 1 1 calc R U . . .
C17 C 0.5915(3) 0.98931(18) 0.71631(12) 0.0252(7) Uani 1 1 d . . . . .
H17 H 0.506284 0.952381 0.719499 0.030 Uiso 1 1 calc R U . . .
C83 C 0.8378(2) 0.52543(18) 0.83486(12) 0.0237(6) Uani 1 1 d . . . . .
H83 H 0.893198 0.510586 0.859206 0.028 Uiso 1 1 calc R U . . .
C29 C 0.7871(2) 0.81849(17) 0.70099(12) 0.0210(6) Uani 1 1 d . . . . .
C42 C 1.2632(2) 1.02111(17) 0.79354(12) 0.0215(6) Uani 1 1 d . . . . .
C38 C 1.1611(3) 1.06100(18) 0.62426(12) 0.0253(7) Uani 1 1 d . . . . .
C13 C 0.9584(2) 1.13228(17) 0.82556(12) 0.0234(6) Uani 1 1 d . . . . .
H13 H 0.939753 1.181975 0.813312 0.028 Uiso 1 1 calc R U . . .
C3 C 0.8826(2) 0.81087(17) 0.80713(11) 0.0211(6) Uani 1 1 d . . . . .
C103 C 0.4285(3) 0.69961(19) 0.45015(12) 0.0284(7) Uani 1 1 d . . . . .
H10E H 0.467309 0.751578 0.475010 0.034 Uiso 1 1 calc R U . . .
H10F H 0.498551 0.684078 0.434241 0.034 Uiso 1 1 calc R U . . .
C62 C -0.0622(2) 0.39267(18) 0.71142(12) 0.0262(7) Uani 1 1 d . . . . .
H62 H -0.147522 0.353689 0.710265 0.031 Uiso 1 1 calc R U . . .
C45 C 1.2571(2) 0.84364(18) 0.80000(12) 0.0261(7) Uani 1 1 d . . . . .
H45 H 1.255730 0.784401 0.802345 0.031 Uiso 1 1 calc R U . . .
C18 C 0.6203(3) 1.04281(18) 0.67398(12) 0.0254(7) Uani 1 1 d . . . . .
C39 C 1.2090(3) 1.03520(18) 0.67248(12) 0.0253(7) Uani 1 1 d . . . . .
H39 H 1.298275 1.055366 0.680858 0.030 Uiso 1 1 calc R U . . .
C16 C 0.6886(3) 0.98970(17) 0.75466(12) 0.0231(6) Uani 1 1 d . . . . .
C4 C 0.9205(2) 0.81608(18) 0.86206(12) 0.0230(6) Uani 1 1 d . . . . .
H4 H 0.901790 0.763235 0.879833 0.028 Uiso 1 1 calc R U . . .
C46 C 1.1914(2) 0.86558(18) 0.75703(12) 0.0238(6) Uani 1 1 d . . . . .
C22 C 0.6499(3) 0.93085(18) 0.80062(12) 0.0265(7) Uani 1 1 d . . . . .
H22A H 0.558800 0.918210 0.805221 0.040 Uiso 1 1 calc R U . . .
H22B H 0.699233 0.961522 0.832479 0.040 Uiso 1 1 calc R U . . .
H22C H 0.667123 0.875308 0.793455 0.040 Uiso 1 1 calc R U . . .
C27 C 0.9900(2) 0.94374(17) 0.69113(12) 0.0204(6) Uani 1 1 d . . . . .
C60 C 0.1063(3) 0.50538(18) 0.67104(12) 0.0253(7) Uani 1 1 d . . . . .
H60 H 0.133431 0.542107 0.643048 0.030 Uiso 1 1 calc R U . . .
C88 C 0.6697(3) 0.17852(18) 0.83012(13) 0.0279(7) Uani 1 1 d . . . . .
H88 H 0.655240 0.117697 0.834728 0.034 Uiso 1 1 calc R U . . .
C73 C 0.3943(2) 0.34319(17) 0.85252(12) 0.0248(7) Uani 1 1 d . . . . .
H73A H 0.309594 0.322107 0.866293 0.037 Uiso 1 1 calc R U . . .
H73B H 0.442929 0.304598 0.862563 0.037 Uiso 1 1 calc R U . . .
H73C H 0.385345 0.342387 0.814423 0.037 Uiso 1 1 calc R U . . .
C49 C 1.4665(3) 0.94601(19) 0.91847(12) 0.0301(7) Uani 1 1 d . . . . .
H49A H 1.414036 0.975702 0.937142 0.036 Uiso 1 1 calc R U . . .
H49B H 1.532495 0.991167 0.900993 0.036 Uiso 1 1 calc R U . . .
C11 C 1.0701(3) 1.22544(19) 0.90658(12) 0.0290(7) Uani 1 1 d . . . . .
H11 H 1.057016 1.275802 0.892559 0.035 Uiso 1 1 calc R U . . .
C50 C 1.5300(3) 0.90027(19) 0.95723(12) 0.0308(7) Uani 1 1 d . . . . .
H50A H 1.593279 0.945987 0.980659 0.037 Uiso 1 1 calc R U . . .
H50B H 1.576370 0.866994 0.937605 0.037 Uiso 1 1 calc R U . . .
C71 C 0.5463(3) 0.44791(19) 0.92077(12) 0.0251(7) Uani 1 1 d . . . . .
H71 H 0.552920 0.396902 0.936331 0.030 Uiso 1 1 calc R U . . .
C8 C 1.1057(3) 1.07503(19) 0.94956(12) 0.0289(7) Uani 1 1 d . . . . .
H8 H 1.117891 1.025171 0.964598 0.035 Uiso 1 1 calc R U . . .
C47 C 1.1217(3) 0.79227(18) 0.71490(12) 0.0286(7) Uani 1 1 d . . . . .
H47A H 1.159905 0.745071 0.715337 0.043 Uiso 1 1 calc R U . . .
H47B H 1.129461 0.816890 0.680596 0.043 Uiso 1 1 calc R U . . .
H47C H 1.031423 0.768176 0.721943 0.043 Uiso 1 1 calc R U . . .
C34 C 0.9809(3) 1.04848(18) 0.56049(12) 0.0281(7) Uani 1 1 d . . . . .
H34 H 0.893741 1.022760 0.548838 0.034 Uiso 1 1 calc R U . . .
C100 C 0.2913(2) 0.32108(17) 0.69180(12) 0.0249(7) Uani 1 1 d . . . . .
H10G H 0.298729 0.263331 0.681637 0.037 Uiso 1 1 calc R U . . .
H10H H 0.204132 0.320315 0.683036 0.037 Uiso 1 1 calc R U . . .
H10I H 0.310954 0.333841 0.729431 0.037 Uiso 1 1 calc R U . . .
C48 C 1.2691(3) 1.11895(17) 0.79269(12) 0.0267(7) Uani 1 1 d . . . . .
H48A H 1.328947 1.148531 0.767233 0.040 Uiso 1 1 calc R U . . .
H48B H 1.298008 1.148634 0.827371 0.040 Uiso 1 1 calc R U . . .
H48C H 1.184196 1.121579 0.782934 0.040 Uiso 1 1 calc R U . . .
C21 C 0.9814(3) 1.16548(18) 0.69977(12) 0.0256(7) Uani 1 1 d . . . . .
H21A H 0.999425 1.216815 0.724714 0.038 Uiso 1 1 calc R U . . .
H21B H 0.986531 1.185086 0.664201 0.038 Uiso 1 1 calc R U . . .
H21C H 1.044068 1.135312 0.706173 0.038 Uiso 1 1 calc R U . . .
C70 C 0.6178(3) 0.5329(2) 0.94351(12) 0.0279(7) Uani 1 1 d . . . . .
C37 C 1.2432(3) 1.12665(19) 0.59331(12) 0.0295(7) Uani 1 1 d . . . . .
H37 H 1.331305 1.151835 0.603521 0.035 Uiso 1 1 calc R U . . .
C9 C 1.1484(3) 1.1576(2) 0.97767(13) 0.0344(8) Uani 1 1 d . . . . .
H9 H 1.189983 1.162916 1.011309 0.041 Uiso 1 1 calc R U . . .
C10 C 1.1303(3) 1.2336(2) 0.95647(13) 0.0341(8) Uani 1 1 d . . . . .
H10 H 1.158737 1.288996 0.975930 0.041 Uiso 1 1 calc R U . . .
C104 C 0.3478(3) 0.7250(2) 0.40674(13) 0.0332(8) Uani 1 1 d . . . . .
H10J H 0.312140 0.674691 0.381100 0.050 Uiso 1 1 calc R U . . .
H10K H 0.401998 0.775612 0.389502 0.050 Uiso 1 1 calc R U . . .
H10L H 0.278291 0.740585 0.422188 0.050 Uiso 1 1 calc R U . . .
C35 C 1.0630(3) 1.11486(19) 0.53230(13) 0.0313(7) Uani 1 1 d . . . . .
H35 H 1.030116 1.134008 0.502098 0.038 Uiso 1 1 calc R U . . .
C23 C 0.5254(3) 1.0175(2) 0.58487(13) 0.0379(8) Uani 1 1 d . . . . .
H23A H 0.612258 1.048184 0.574002 0.045 Uiso 1 1 calc R U . . .
H23B H 0.464391 1.035770 0.562714 0.045 Uiso 1 1 calc R U . . .
C36 C 1.1937(3) 1.1532(2) 0.54857(13) 0.0333(8) Uani 1 1 d . . . . .
H36 H 1.247993 1.197178 0.528955 0.040 Uiso 1 1 calc R U . . .
C74 C 0.5029(3) 0.68691(18) 0.85808(12) 0.0289(7) Uani 1 1 d . . . . .
H74A H 0.574704 0.716760 0.837506 0.043 Uiso 1 1 calc R U . . .
H74B H 0.500320 0.726059 0.888138 0.043 Uiso 1 1 calc R U . . .
H74C H 0.423119 0.672260 0.836384 0.043 Uiso 1 1 calc R U . . .
C76 C 0.8200(3) 0.4972(2) 1.05492(13) 0.0391(8) Uani 1 1 d . . . . .
H76A H 0.793619 0.535164 1.080363 0.047 Uiso 1 1 calc R U . . .
H76B H 0.903541 0.532351 1.042799 0.047 Uiso 1 1 calc R U . . .
C75 C 0.7214(3) 0.4688(2) 1.00836(13) 0.0346(8) Uani 1 1 d . . . . .
H75A H 0.750070 0.434219 0.981600 0.042 Uiso 1 1 calc R U . . .
H75B H 0.638646 0.431068 1.019818 0.042 Uiso 1 1 calc R U . . .
C51 C 1.4336(3) 0.8361(2) 0.99069(14) 0.0381(8) Uani 1 1 d . . . . .
H51A H 1.371126 0.789743 0.967332 0.046 Uiso 1 1 calc R U . . .
H51B H 1.386360 0.869091 1.009968 0.046 Uiso 1 1 calc R U . . .
C77 C 0.8343(3) 0.4159(2) 1.08227(14) 0.0422(9) Uani 1 1 d . . . . .
H77A H 0.879462 0.436630 1.116920 0.051 Uiso 1 1 calc R U . . .
H77B H 0.748156 0.375278 1.088032 0.051 Uiso 1 1 calc R U . . .
C52 C 1.4986(3) 0.7913(2) 1.03019(14) 0.0428(9) Uani 1 1 d . . . . .
H52A H 1.541252 0.755564 1.011261 0.064 Uiso 1 1 calc R U . . .
H52B H 1.433979 0.753285 1.051153 0.064 Uiso 1 1 calc R U . . .
H52C H 1.561521 0.836812 1.053121 0.064 Uiso 1 1 calc R U . . .
C24 C 0.4961(3) 0.9170(2) 0.57597(15) 0.0428(9) Uani 1 1 d . . . . .
H24A H 0.560137 0.899705 0.596905 0.051 Uiso 1 1 calc R U . . .
H24B H 0.505670 0.903096 0.538793 0.051 Uiso 1 1 calc R U . . .
C107 C 0.0844(3) 0.3784(2) 0.48776(13) 0.0336(8) Uani 1 1 d . . . . .
H107 H 0.158854 0.429708 0.502191 0.040 Uiso 1 1 calc R U . . .
C25 C 0.3607(3) 0.8601(2) 0.59027(15) 0.0507(10) Uani 1 1 d . . . . .
H25A H 0.356142 0.797254 0.589143 0.061 Uiso 1 1 calc R U . . .
H25B H 0.348080 0.877605 0.626504 0.061 Uiso 1 1 calc R U . . .
C78 C 0.9071(3) 0.3629(3) 1.05200(15) 0.0504(10) Uani 1 1 d . . . . .
H78A H 0.865705 0.344090 1.017006 0.076 Uiso 1 1 calc R U . . .
H78B H 0.905927 0.310852 1.070703 0.076 Uiso 1 1 calc R U . . .
H78C H 0.995536 0.400521 1.049218 0.076 Uiso 1 1 calc R U . . .
C26 C 0.2515(3) 0.8686(3) 0.55417(16) 0.0573(11) Uani 1 1 d . . . . .
H26A H 0.261518 0.849518 0.518322 0.086 Uiso 1 1 calc R U . . .
H26B H 0.253948 0.930299 0.555565 0.086 Uiso 1 1 calc R U . . .
H26C H 0.169672 0.831279 0.565624 0.086 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C44 O2 C49 117.1(2) . . ?
C96 O4 C101 116.5(2) . . ?
C18 O1 C23 115.4(2) . . ?
C70 O3 C75 116.3(2) . . ?
C59 C64 C65 119.0(2) . . ?
C59 C64 C63 118.7(2) . . ?
C63 C64 C65 122.4(2) . . ?
C53 C58 C59 119.5(2) . . ?
C57 C58 C53 118.2(2) . . ?
C57 C58 C59 122.2(2) . . ?
C58 C53 C54 118.2(2) . . ?
C58 C53 C66 118.3(2) . . ?
C54 C53 C66 123.1(2) . . ?
C80 C54 C53 123.0(2) . . ?
C55 C54 C53 118.8(2) . . ?
C55 C54 C80 118.1(2) . . ?
C64 C59 C58 118.4(2) . . ?
C60 C59 C64 118.7(2) . . ?
C60 C59 C58 122.7(2) . . ?
C58 C57 H57 119.3 . . ?
C56 C57 C58 121.5(2) . . ?
C56 C57 H57 119.3 . . ?
O2 C44 C43 124.2(3) . . ?
O2 C44 C45 116.1(2) . . ?
C45 C44 C43 119.7(3) . . ?
O4 C96 C95 116.2(2) . . ?
C97 C96 O4 124.7(2) . . ?
C97 C96 C95 119.1(2) . . ?
C79 C84 C85 119.5(2) . . ?
C79 C84 C83 119.2(2) . . ?
C83 C84 C85 121.0(2) . . ?
C85 C90 C91 118.9(2) . . ?
C85 C90 C89 119.4(3) . . ?
C89 C90 C91 121.7(3) . . ?
C38 C33 C32 118.2(3) . . ?
C34 C33 C32 122.9(3) . . ?
C34 C33 C38 118.8(3) . . ?
C90 C85 C84 118.8(2) . . ?
C90 C85 C86 119.1(2) . . ?
C86 C85 C84 122.0(3) . . ?
C96 C97 H97 119.4 . . ?
C96 C97 C98 121.2(3) . . ?
C98 C97 H97 119.4 . . ?
C106 C105 C55 118.0(2) . . ?
C106 C105 C29 117.0(2) . . ?
C55 C105 C29 125.1(2) . . ?
C64 C65 H65 118.4 . . ?
C66 C65 C64 123.1(2) . . ?
C66 C65 H65 118.4 . . ?
C6 C1 C2 118.4(2) . . ?
C6 C1 C14 118.7(3) . . ?
C2 C1 C14 122.0(2) . . ?
C96 C95 H95 119.4 . . ?
C94 C95 C96 121.2(2) . . ?
C94 C95 H95 119.4 . . ?
C7 C12 C13 119.2(3) . . ?
C11 C12 C7 119.1(3) . . ?
C11 C12 C13 121.5(3) . . ?
C79 C92 C93 122.5(2) . . ?
C91 C92 C79 118.2(2) . . ?
C91 C92 C93 118.6(3) . . ?
C97 C98 C93 120.3(2) . . ?
C97 C98 C99 116.8(2) . . ?
C93 C98 C99 122.9(2) . . ?
C31 C32 C33 121.3(3) . . ?
C27 C32 C33 119.7(2) . . ?
C27 C32 C31 118.8(2) . . ?
C1 C6 C7 120.5(2) . . ?
C1 C6 C5 118.2(3) . . ?
C5 C6 C7 120.9(3) . . ?
C39 C40 C41 117.1(2) . . ?
C39 C40 C27 118.3(3) . . ?
C27 C40 C41 123.9(2) . . ?
C84 C79 C92 118.9(2) . . ?
C84 C79 C80 117.4(2) . . ?
C80 C79 C92 123.0(2) . . ?
C53 C66 C67 121.5(2) . . ?
C65 C66 C53 118.5(2) . . ?
C65 C66 C67 119.3(2) . . ?
C54 C80 C79 123.5(2) . . ?
C81 C80 C54 117.0(2) . . ?
C81 C80 C79 119.4(2) . . ?
C15 C20 C21 121.8(2) . . ?
C19 C20 C15 120.1(2) . . ?
C19 C20 C21 118.1(2) . . ?
C80 C81 C106 118.5(2) . . ?
C82 C81 C80 118.6(2) . . ?
C82 C81 C106 122.5(2) . . ?
C90 C91 H91 118.5 . . ?
C92 C91 C90 122.9(3) . . ?
C92 C91 H91 118.5 . . ?
C85 C86 H86 119.8 . . ?
C87 C86 C85 120.5(3) . . ?
C87 C86 H86 119.8 . . ?
C105 C106 C81 117.4(2) . . ?
C105 C106 C3 118.0(2) . . ?
C3 C106 C81 124.5(2) . . ?
C1 C2 C28 122.6(2) . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 C28 116.9(2) . . ?
C64 C63 H63 119.3 . . ?
C62 C63 C64 121.3(3) . . ?
C62 C63 H63 119.3 . . ?
C57 C56 H56 119.5 . . ?
C57 C56 C55 120.9(2) . . ?
C55 C56 H56 119.5 . . ?
C95 C94 C93 119.7(2) . . ?
C95 C94 C100 117.5(2) . . ?
C93 C94 C100 122.7(2) . . ?
C67 C72 C73 123.5(2) . . ?
C71 C72 C67 119.5(2) . . ?
C71 C72 C73 116.9(2) . . ?
C12 C7 C6 117.9(3) . . ?
C8 C7 C12 118.5(3) . . ?
C8 C7 C6 123.6(3) . . ?
C98 C93 C92 120.0(2) . . ?
C98 C93 C94 118.1(2) . . ?
C94 C93 C92 121.8(2) . . ?
C1 C14 C15 122.8(2) . . ?
C13 C14 C1 118.3(3) . . ?
C13 C14 C15 117.5(2) . . ?
C54 C55 C105 117.8(2) . . ?
C54 C55 C56 118.2(2) . . ?
C56 C55 C105 123.4(2) . . ?
C20 C15 C14 121.7(2) . . ?
C20 C15 C16 119.2(2) . . ?
C16 C15 C14 118.6(2) . . ?
O4 C101 H10A 109.8 . . ?
O4 C101 H10B 109.8 . . ?
O4 C101 C102 109.3(2) . . ?
H10A C101 H10B 108.3 . . ?
C102 C101 H10A 109.8 . . ?
C102 C101 H10B 109.8 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0(3) . . ?
C20 C19 H19 119.7 . . ?
C20 C19 C18 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C42 C41 C40 120.1(2) . . ?
C42 C41 C46 119.5(3) . . ?
C46 C41 C40 120.2(3) . . ?
C67 C68 C74 122.1(2) . . ?
C69 C68 C67 120.3(2) . . ?
C69 C68 C74 117.5(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5 119.5 . . ?
C44 C43 H43 119.7 . . ?
C42 C43 C44 120.6(3) . . ?
C42 C43 H43 119.7 . . ?
C81 C82 H82 119.7 . . ?
C83 C82 C81 120.6(2) . . ?
C83 C82 H82 119.7 . . ?
C29 C28 C2 116.9(2) . . ?
C29 C28 C27 120.0(3) . . ?
C27 C28 C2 123.1(2) . . ?
C101 C102 H10C 109.4 . . ?
C101 C102 H10D 109.4 . . ?
C101 C102 C103 111.3(2) . . ?
H10C C102 H10D 108.0 . . ?
C103 C102 H10C 109.4 . . ?
C103 C102 H10D 109.4 . . ?
C32 C31 H31 119.5 . . ?
C30 C31 C32 121.1(3) . . ?
C30 C31 H31 119.5 . . ?
C86 C87 H87 119.9 . . ?
C86 C87 C88 120.1(3) . . ?
C88 C87 H87 119.9 . . ?
C72 C67 C66 120.8(2) . . ?
C72 C67 C68 118.6(3) . . ?
C68 C67 C66 120.6(2) . . ?
C68 C69 H69 119.5 . . ?
C68 C69 C70 121.0(3) . . ?
C70 C69 H69 119.5 . . ?
C31 C30 H30 119.5 . . ?
C31 C30 C29 121.1(3) . . ?
C29 C30 H30 119.5 . . ?
C90 C89 H89 119.8 . . ?
C88 C89 C90 120.4(3) . . ?
C88 C89 H89 119.8 . . ?
C18 C17 H17 119.6 . . ?
C18 C17 C16 120.8(2) . . ?
C16 C17 H17 119.6 . . ?
C84 C83 H83 119.4 . . ?
C82 C83 C84 121.2(2) . . ?
C82 C83 H83 119.4 . . ?
C28 C29 C105 117.8(2) . . ?
C30 C29 C105 123.9(2) . . ?
C30 C29 C28 117.8(2) . . ?
C41 C42 C48 122.2(3) . . ?
C43 C42 C41 120.1(2) . . ?
C43 C42 C48 117.7(3) . . ?
C33 C38 C39 119.2(2) . . ?
C33 C38 C37 119.2(3) . . ?
C37 C38 C39 121.6(3) . . ?
C12 C13 H13 118.2 . . ?
C14 C13 C12 123.5(3) . . ?
C14 C13 H13 118.2 . . ?
C2 C3 C106 117.6(2) . . ?
C4 C3 C106 124.6(2) . . ?
C4 C3 C2 116.8(2) . . ?
C102 C103 H10E 108.9 . . ?
C102 C103 H10F 108.9 . . ?
H10E C103 H10F 107.8 . . ?
C104 C103 C102 113.2(2) . . ?
C104 C103 H10E 108.9 . . ?
C104 C103 H10F 108.9 . . ?
C63 C62 C61 119.9(2) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C44 C45 H45 119.5 . . ?
C44 C45 C46 121.1(3) . . ?
C46 C45 H45 119.5 . . ?
C19 C18 O1 121.6(2) . . ?
C17 C18 O1 118.2(2) . . ?
C17 C18 C19 120.1(3) . . ?
C40 C39 C38 122.8(3) . . ?
C40 C39 H39 118.6 . . ?
C38 C39 H39 118.6 . . ?
C15 C16 C22 122.6(2) . . ?
C17 C16 C15 119.3(2) . . ?
C17 C16 C22 118.1(2) . . ?
C5 C4 C3 121.7(2) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C41 C46 C47 122.4(3) . . ?
C45 C46 C41 119.1(3) . . ?
C45 C46 C47 118.6(2) . . ?
C16 C22 H22A 109.5 . . ?
C16 C22 H22B 109.5 . . ?
C16 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C32 C27 C40 118.9(2) . . ?
C32 C27 C28 117.8(2) . . ?
C28 C27 C40 122.6(3) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 C59 121.2(3) . . ?
C61 C60 H60 119.4 . . ?
C87 C88 H88 119.8 . . ?
C89 C88 C87 120.3(3) . . ?
C89 C88 H88 119.8 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O2 C49 H49A 110.0 . . ?
O2 C49 H49B 110.0 . . ?
O2 C49 C50 108.3(2) . . ?
H49A C49 H49B 108.4 . . ?
C50 C49 H49A 110.0 . . ?
C50 C49 H49B 110.0 . . ?
C12 C11 H11 119.3 . . ?
C10 C11 C12 121.3(3) . . ?
C10 C11 H11 119.3 . . ?
C49 C50 H50A 108.9 . . ?
C49 C50 H50B 108.9 . . ?
C49 C50 C51 113.2(2) . . ?
H50A C50 H50B 107.8 . . ?
C51 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
C72 C71 H71 119.5 . . ?
C70 C71 C72 121.0(3) . . ?
C70 C71 H71 119.5 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.3(3) . . ?
C35 C34 H34 119.9 . . ?
C94 C100 H10G 109.5 . . ?
C94 C100 H10H 109.5 . . ?
C94 C100 H10I 109.5 . . ?
H10G C100 H10H 109.5 . . ?
H10G C100 H10I 109.5 . . ?
H10H C100 H10I 109.5 . . ?
C42 C48 H48A 109.5 . . ?
C42 C48 H48B 109.5 . . ?
C42 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C70 C69 116.8(3) . . ?
O3 C70 C71 123.9(3) . . ?
C69 C70 C71 119.2(3) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 C38 120.5(3) . . ?
C36 C37 H37 119.7 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 119.2(3) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C103 C104 H10J 109.5 . . ?
C103 C104 H10K 109.5 . . ?
C103 C104 H10L 109.5 . . ?
H10J C104 H10K 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.8(3) . . ?
C36 C35 H35 119.6 . . ?
O1 C23 H23A 109.1 . . ?
O1 C23 H23B 109.1 . . ?
O1 C23 C24 112.5(3) . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C37 C36 C35 120.3(3) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C68 C74 H74A 109.5 . . ?
C68 C74 H74B 109.5 . . ?
C68 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
H76A C76 H76B 108.0 . . ?
C75 C76 H76A 109.3 . . ?
C75 C76 H76B 109.3 . . ?
C75 C76 C77 111.6(3) . . ?
C77 C76 H76A 109.3 . . ?
C77 C76 H76B 109.3 . . ?
O3 C75 C76 109.2(2) . . ?
O3 C75 H75A 109.8 . . ?
O3 C75 H75B 109.8 . . ?
C76 C75 H75A 109.8 . . ?
C76 C75 H75B 109.8 . . ?
H75A C75 H75B 108.3 . . ?
C50 C51 H51A 109.0 . . ?
C50 C51 H51B 109.0 . . ?
C50 C51 C52 112.8(3) . . ?
H51A C51 H51B 107.8 . . ?
C52 C51 H51A 109.0 . . ?
C52 C51 H51B 109.0 . . ?
C76 C77 H77A 108.5 . . ?
C76 C77 H77B 108.5 . . ?
H77A C77 H77B 107.5 . . ?
C78 C77 C76 115.2(3) . . ?
C78 C77 H77A 108.5 . . ?
C78 C77 H77B 108.5 . . ?
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 . . ?
C23 C24 H24A 108.6 . . ?
C23 C24 H24B 108.6 . . ?
C23 C24 C25 114.8(3) . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
Cl2 C107 Cl3 111.37(16) . . ?
Cl2 C107 H107 108.5 . . ?
Cl3 C107 H107 108.5 . . ?
Cl1 C107 Cl2 110.65(17) . . ?
Cl1 C107 Cl3 109.18(19) . . ?
Cl1 C107 H107 108.5 . . ?
C24 C25 H25A 108.7 . . ?
C24 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 C24 114.1(3) . . ?
C26 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl2 C107 1.756(3) . ?
Cl3 C107 1.760(3) . ?
Cl1 C107 1.754(3) . ?
O2 C44 1.381(3) . ?
O2 C49 1.421(3) . ?
O4 C96 1.377(3) . ?
O4 C101 1.444(3) . ?
O1 C18 1.399(3) . ?
O1 C23 1.427(4) . ?
O3 C70 1.373(3) . ?
O3 C75 1.433(3) . ?
C64 C59 1.410(4) . ?
C64 C65 1.424(4) . ?
C64 C63 1.416(3) . ?
C58 C53 1.415(3) . ?
C58 C59 1.449(3) . ?
C58 C57 1.412(3) . ?
C53 C54 1.439(3) . ?
C53 C66 1.457(4) . ?
C54 C80 1.435(3) . ?
C54 C55 1.415(3) . ?
C59 C60 1.401(4) . ?
C57 H57 0.9300 . ?
C57 C56 1.363(3) . ?
C44 C43 1.388(4) . ?
C44 C45 1.386(4) . ?
C96 C97 1.375(3) . ?
C96 C95 1.403(4) . ?
C84 C85 1.454(3) . ?
C84 C79 1.407(4) . ?
C84 C83 1.415(3) . ?
C90 C85 1.400(4) . ?
C90 C91 1.431(4) . ?
C90 C89 1.419(4) . ?
C33 C32 1.457(4) . ?
C33 C38 1.414(4) . ?
C33 C34 1.408(4) . ?
C85 C86 1.415(4) . ?
C97 H97 0.9300 . ?
C97 C98 1.391(4) . ?
C105 C106 1.406(4) . ?
C105 C55 1.448(3) . ?
C105 C29 1.456(4) . ?
C65 H65 0.9300 . ?
C65 C66 1.358(3) . ?
C1 C6 1.412(4) . ?
C1 C2 1.427(4) . ?
C1 C14 1.458(4) . ?
C95 H95 0.9300 . ?
C95 C94 1.382(4) . ?
C12 C7 1.416(4) . ?
C12 C13 1.425(4) . ?
C12 C11 1.412(4) . ?
C92 C79 1.457(4) . ?
C92 C91 1.367(4) . ?
C92 C93 1.497(4) . ?
C98 C93 1.411(4) . ?
C98 C99 1.514(3) . ?
C32 C31 1.425(3) . ?
C32 C27 1.404(4) . ?
C6 C7 1.455(4) . ?
C6 C5 1.426(4) . ?
C40 C41 1.494(4) . ?
C40 C39 1.367(4) . ?
C40 C27 1.463(3) . ?
C79 C80 1.443(3) . ?
C66 C67 1.505(4) . ?
C80 C81 1.412(3) . ?
C20 C15 1.400(4) . ?
C20 C19 1.386(4) . ?
C20 C21 1.520(3) . ?
C81 C106 1.456(3) . ?
C81 C82 1.411(3) . ?
C91 H91 0.9300 . ?
C86 H86 0.9300 . ?
C86 C87 1.378(4) . ?
C106 C3 1.440(4) . ?
C2 C28 1.444(4) . ?
C2 C3 1.419(3) . ?
C63 H63 0.9300 . ?
C63 C62 1.358(4) . ?
C56 H56 0.9300 . ?
C56 C55 1.417(4) . ?
C94 C93 1.425(3) . ?
C94 C100 1.505(3) . ?
C72 C67 1.410(4) . ?
C72 C73 1.503(4) . ?
C72 C71 1.397(4) . ?
C7 C8 1.408(4) . ?
C14 C15 1.506(4) . ?
C14 C13 1.358(4) . ?
C15 C16 1.416(3) . ?
C101 H10A 0.9700 . ?
C101 H10B 0.9700 . ?
C101 C102 1.498(4) . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C61 H61 0.9300 . ?
C61 C62 1.400(4) . ?
C61 C60 1.374(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.390(4) . ?
C41 C42 1.399(4) . ?
C41 C46 1.414(4) . ?
C68 C67 1.412(4) . ?
C68 C69 1.380(4) . ?
C68 C74 1.522(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.364(4) . ?
C43 H43 0.9300 . ?
C43 C42 1.384(4) . ?
C82 H82 0.9300 . ?
C82 C83 1.368(4) . ?
C28 C29 1.415(3) . ?
C28 C27 1.435(4) . ?
C102 H10C 0.9700 . ?
C102 H10D 0.9700 . ?
C102 C103 1.527(4) . ?
C31 H31 0.9300 . ?
C31 C30 1.368(4) . ?
C87 H87 0.9300 . ?
C87 C88 1.402(4) . ?
C69 H69 0.9300 . ?
C69 C70 1.385(4) . ?
C30 H30 0.9300 . ?
C30 C29 1.411(4) . ?
C89 H89 0.9300 . ?
C89 C88 1.369(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.374(4) . ?
C17 C16 1.398(4) . ?
C83 H83 0.9300 . ?
C42 C48 1.518(4) . ?
C38 C39 1.428(4) . ?
C38 C37 1.418(4) . ?
C13 H13 0.9300 . ?
C3 C4 1.417(4) . ?
C103 H10E 0.9700 . ?
C103 H10F 0.9700 . ?
C103 C104 1.519(4) . ?
C62 H62 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.388(4) . ?
C39 H39 0.9300 . ?
C16 C22 1.506(4) . ?
C4 H4 0.9300 . ?
C46 C47 1.508(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C60 H60 0.9300 . ?
C88 H88 0.9300 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.508(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.373(4) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.518(4) . ?
C71 H71 0.9300 . ?
C71 C70 1.389(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.375(4) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C34 H34 0.9300 . ?
C34 C35 1.383(4) . ?
C100 H10G 0.9600 . ?
C100 H10H 0.9600 . ?
C100 H10I 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C37 H37 0.9300 . ?
C37 C36 1.368(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.396(4) . ?
C10 H10 0.9300 . ?
C104 H10J 0.9600 . ?
C104 H10K 0.9600 . ?
C104 H10L 0.9600 . ?
C35 H35 0.9300 . ?
C35 C36 1.387(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.508(5) . ?
C36 H36 0.9300 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 C75 1.501(4) . ?
C76 C77 1.527(4) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.519(4) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C78 1.523(5) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.524(4) . ?
C107 H107 0.9800 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.508(4) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
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
O2 C44 C43 C42 179.8(2) . . . . ?
O2 C44 C45 C46 -179.7(2) . . . . ?
O2 C49 C50 C51 -66.1(3) . . . . ?
O4 C96 C97 C98 176.0(3) . . . . ?
O4 C96 C95 C94 -175.1(3) . . . . ?
O4 C101 C102 C103 -174.8(2) . . . . ?
O1 C23 C24 C25 60.1(4) . . . . ?
C64 C59 C60 C61 -0.4(4) . . . . ?
C64 C65 C66 C53 2.8(4) . . . . ?
C64 C65 C66 C67 173.5(3) . . . . ?
C64 C63 C62 C61 -0.8(5) . . . . ?
C58 C53 C54 C80 -159.4(3) . . . . ?
C58 C53 C54 C55 24.3(4) . . . . ?
C58 C53 C66 C65 12.3(4) . . . . ?
C58 C53 C66 C67 -158.1(3) . . . . ?
C58 C59 C60 C61 175.5(3) . . . . ?
C58 C57 C56 C55 10.4(5) . . . . ?
C53 C58 C59 C64 14.7(4) . . . . ?
C53 C58 C59 C60 -161.2(3) . . . . ?
C53 C58 C57 C56 0.2(4) . . . . ?
C53 C54 C80 C79 42.4(4) . . . . ?
C53 C54 C80 C81 -141.3(3) . . . . ?
C53 C54 C55 C105 157.3(3) . . . . ?
C53 C54 C55 C56 -14.0(4) . . . . ?
C53 C66 C67 C72 -129.5(3) . . . . ?
C53 C66 C67 C68 53.7(4) . . . . ?
C54 C53 C66 C65 -175.2(3) . . . . ?
C54 C53 C66 C67 14.4(4) . . . . ?
C54 C80 C81 C106 -17.0(4) . . . . ?
C54 C80 C81 C82 170.0(3) . . . . ?
C59 C64 C65 C66 -9.2(4) . . . . ?
C59 C64 C63 C62 4.1(4) . . . . ?
C59 C58 C53 C54 166.2(3) . . . . ?
C59 C58 C53 C66 -21.0(4) . . . . ?
C59 C58 C57 C56 176.6(3) . . . . ?
C57 C58 C53 C54 -17.3(4) . . . . ?
C57 C58 C53 C66 155.5(3) . . . . ?
C57 C58 C59 C64 -161.7(3) . . . . ?
C57 C58 C59 C60 22.4(4) . . . . ?
C57 C56 C55 C54 -3.2(4) . . . . ?
C57 C56 C55 C105 -174.0(3) . . . . ?
C44 O2 C49 C50 -177.1(2) . . . . ?
C44 C43 C42 C41 0.2(4) . . . . ?
C44 C43 C42 C48 178.9(3) . . . . ?
C44 C45 C46 C41 -0.6(4) . . . . ?
C44 C45 C46 C47 178.9(3) . . . . ?
C96 O4 C101 C102 -175.1(2) . . . . ?
C96 C97 C98 C93 -2.1(4) . . . . ?
C96 C97 C98 C99 178.0(3) . . . . ?
C96 C95 C94 C93 0.3(4) . . . . ?
C96 C95 C94 C100 177.3(3) . . . . ?
C84 C85 C86 C87 178.1(3) . . . . ?
C84 C79 C80 C54 -161.5(3) . . . . ?
C84 C79 C80 C81 22.3(4) . . . . ?
C90 C85 C86 C87 0.4(4) . . . . ?
C90 C89 C88 C87 -2.2(4) . . . . ?
C33 C32 C31 C30 175.2(3) . . . . ?
C33 C32 C27 C40 -19.2(4) . . . . ?
C33 C32 C27 C28 169.6(2) . . . . ?
C33 C38 C39 C40 -10.0(5) . . . . ?
C33 C38 C37 C36 3.4(5) . . . . ?
C33 C34 C35 C36 0.9(5) . . . . ?
C85 C84 C79 C92 -19.2(4) . . . . ?
C85 C84 C79 C80 170.2(2) . . . . ?
C85 C84 C83 C82 174.3(3) . . . . ?
C85 C90 C91 C92 -9.5(4) . . . . ?
C85 C90 C89 C88 3.8(4) . . . . ?
C85 C86 C87 C88 1.1(4) . . . . ?
C97 C96 C95 C94 4.2(4) . . . . ?
C97 C98 C93 C92 -175.7(3) . . . . ?
C97 C98 C93 C94 6.6(4) . . . . ?
C105 C106 C3 C2 -15.7(4) . . . . ?
C105 C106 C3 C4 153.1(3) . . . . ?
C65 C64 C59 C58 0.3(4) . . . . ?
C65 C64 C59 C60 176.4(3) . . . . ?
C65 C64 C63 C62 -175.7(3) . . . . ?
C65 C66 C67 C72 60.2(4) . . . . ?
C65 C66 C67 C68 -116.6(3) . . . . ?
C1 C6 C7 C12 6.9(4) . . . . ?
C1 C6 C7 C8 -172.0(3) . . . . ?
C1 C6 C5 C4 -3.9(4) . . . . ?
C1 C2 C28 C29 -134.7(3) . . . . ?
C1 C2 C28 C27 48.3(4) . . . . ?
C1 C2 C3 C106 152.3(3) . . . . ?
C1 C2 C3 C4 -17.4(4) . . . . ?
C1 C14 C15 C20 -128.7(3) . . . . ?
C1 C14 C15 C16 60.0(4) . . . . ?
C1 C14 C13 C12 -2.0(4) . . . . ?
C95 C96 C97 C98 -3.3(4) . . . . ?
C95 C94 C93 C92 176.7(3) . . . . ?
C95 C94 C93 C98 -5.6(4) . . . . ?
C12 C7 C8 C9 0.5(4) . . . . ?
C12 C11 C10 C9 -0.7(5) . . . . ?
C92 C79 C80 C54 28.3(4) . . . . ?
C92 C79 C80 C81 -147.9(3) . . . . ?
C32 C33 C38 C39 -0.3(4) . . . . ?
C32 C33 C38 C37 179.3(3) . . . . ?
C32 C33 C34 C35 178.4(3) . . . . ?
C32 C31 C30 C29 9.0(4) . . . . ?
C6 C1 C2 C28 -164.7(2) . . . . ?
C6 C1 C2 C3 22.7(4) . . . . ?
C6 C1 C14 C15 -152.3(3) . . . . ?
C6 C1 C14 C13 13.5(4) . . . . ?
C6 C7 C8 C9 179.4(3) . . . . ?
C6 C5 C4 C3 9.2(4) . . . . ?
C40 C41 C42 C43 -176.5(2) . . . . ?
C40 C41 C42 C48 4.9(4) . . . . ?
C40 C41 C46 C45 176.7(2) . . . . ?
C40 C41 C46 C47 -2.8(4) . . . . ?
C79 C84 C85 C90 13.2(4) . . . . ?
C79 C84 C85 C86 -164.5(3) . . . . ?
C79 C84 C83 C82 -0.1(4) . . . . ?
C79 C92 C91 C90 3.5(4) . . . . ?
C79 C92 C93 C98 52.1(4) . . . . ?
C79 C92 C93 C94 -130.2(3) . . . . ?
C79 C80 C81 C106 159.4(3) . . . . ?
C79 C80 C81 C82 -13.6(4) . . . . ?
C66 C53 C54 C80 28.1(4) . . . . ?
C66 C53 C54 C55 -148.2(3) . . . . ?
C80 C54 C55 C105 -19.2(4) . . . . ?
C80 C54 C55 C56 169.5(3) . . . . ?
C80 C81 C106 C105 -16.1(4) . . . . ?
C80 C81 C106 C3 160.2(3) . . . . ?
C80 C81 C82 C83 -2.2(4) . . . . ?
C20 C15 C16 C17 1.1(4) . . . . ?
C20 C15 C16 C22 -177.9(3) . . . . ?
C20 C19 C18 O1 174.9(3) . . . . ?
C20 C19 C18 C17 0.1(4) . . . . ?
C81 C106 C3 C2 168.0(3) . . . . ?
C81 C106 C3 C4 -23.2(4) . . . . ?
C81 C82 C83 C84 9.3(5) . . . . ?
C91 C90 C85 C84 1.1(4) . . . . ?
C91 C90 C85 C86 178.8(2) . . . . ?
C91 C90 C89 C88 -177.9(3) . . . . ?
C91 C92 C79 C84 11.0(4) . . . . ?
C91 C92 C79 C80 -179.0(2) . . . . ?
C91 C92 C93 C98 -117.7(3) . . . . ?
C91 C92 C93 C94 60.0(4) . . . . ?
C86 C87 C88 C89 -0.2(4) . . . . ?
C106 C105 C55 C54 -14.5(4) . . . . ?
C106 C105 C55 C56 156.4(3) . . . . ?
C106 C105 C29 C28 -17.4(4) . . . . ?
C106 C105 C29 C30 154.8(3) . . . . ?
C106 C81 C82 C83 -174.9(3) . . . . ?
C106 C3 C4 C5 -167.4(3) . . . . ?
C2 C1 C6 C7 175.3(2) . . . . ?
C2 C1 C6 C5 -11.8(4) . . . . ?
C2 C1 C14 C15 16.0(4) . . . . ?
C2 C1 C14 C13 -178.2(2) . . . . ?
C2 C28 C29 C105 -18.6(4) . . . . ?
C2 C28 C29 C30 168.6(2) . . . . ?
C2 C28 C27 C32 -161.0(3) . . . . ?
C2 C28 C27 C40 28.1(4) . . . . ?
C2 C3 C4 C5 1.4(4) . . . . ?
C63 C64 C59 C58 -179.6(3) . . . . ?
C63 C64 C59 C60 -3.5(4) . . . . ?
C63 C64 C65 C66 170.6(3) . . . . ?
C72 C71 C70 O3 -175.2(3) . . . . ?
C72 C71 C70 C69 4.2(4) . . . . ?
C7 C12 C13 C14 -7.2(4) . . . . ?
C7 C12 C11 C10 2.0(4) . . . . ?
C7 C6 C5 C4 169.0(3) . . . . ?
C7 C8 C9 C10 0.7(5) . . . . ?
C93 C92 C79 C84 -158.9(2) . . . . ?
C93 C92 C79 C80 11.2(4) . . . . ?
C93 C92 C91 C90 173.7(2) . . . . ?
C14 C1 C6 C7 -16.0(4) . . . . ?
C14 C1 C6 C5 156.9(2) . . . . ?
C14 C1 C2 C28 27.0(4) . . . . ?
C14 C1 C2 C3 -145.6(2) . . . . ?
C14 C15 C16 C17 172.6(3) . . . . ?
C14 C15 C16 C22 -6.3(4) . . . . ?
C55 C54 C80 C79 -141.3(3) . . . . ?
C55 C54 C80 C81 35.0(4) . . . . ?
C55 C105 C106 C81 32.1(4) . . . . ?
C55 C105 C106 C3 -144.5(3) . . . . ?
C55 C105 C29 C28 162.1(3) . . . . ?
C55 C105 C29 C30 -25.7(4) . . . . ?
C15 C20 C19 C18 0.8(4) . . . . ?
C15 C14 C13 C12 164.5(2) . . . . ?
C101 O4 C96 C97 -8.4(4) . . . . ?
C101 O4 C96 C95 170.9(3) . . . . ?
C101 C102 C103 C104 178.8(3) . . . . ?
C99 C98 C93 C92 4.1(4) . . . . ?
C99 C98 C93 C94 -173.6(3) . . . . ?
C19 C20 C15 C14 -172.7(3) . . . . ?
C19 C20 C15 C16 -1.4(4) . . . . ?
C41 C40 C39 C38 176.2(3) . . . . ?
C41 C40 C27 C32 -160.9(3) . . . . ?
C41 C40 C27 C28 9.9(4) . . . . ?
C68 C69 C70 O3 176.3(3) . . . . ?
C68 C69 C70 C71 -3.2(4) . . . . ?
C5 C6 C7 C12 -165.8(3) . . . . ?
C5 C6 C7 C8 15.3(4) . . . . ?
C43 C44 C45 C46 -0.7(4) . . . . ?
C82 C81 C106 C105 156.6(3) . . . . ?
C82 C81 C106 C3 -27.1(4) . . . . ?
C28 C2 C3 C106 -20.7(4) . . . . ?
C28 C2 C3 C4 169.6(2) . . . . ?
C31 C32 C27 C40 156.9(3) . . . . ?
C31 C32 C27 C28 -14.3(4) . . . . ?
C31 C30 C29 C105 -173.5(3) . . . . ?
C31 C30 C29 C28 -1.3(4) . . . . ?
C67 C72 C71 C70 -0.3(4) . . . . ?
C67 C68 C69 C70 -1.7(4) . . . . ?
C69 C68 C67 C66 -177.6(3) . . . . ?
C69 C68 C67 C72 5.5(4) . . . . ?
C89 C90 C85 C84 179.4(2) . . . . ?
C89 C90 C85 C86 -2.8(4) . . . . ?
C89 C90 C91 C92 172.2(3) . . . . ?
C83 C84 C85 C90 -161.2(3) . . . . ?
C83 C84 C85 C86 21.1(4) . . . . ?
C83 C84 C79 C92 155.2(3) . . . . ?
C83 C84 C79 C80 -15.3(4) . . . . ?
C29 C105 C106 C81 -148.4(2) . . . . ?
C29 C105 C106 C3 35.0(4) . . . . ?
C29 C105 C55 C54 166.1(3) . . . . ?
C29 C105 C55 C56 -23.1(4) . . . . ?
C29 C28 C27 C32 22.1(4) . . . . ?
C29 C28 C27 C40 -148.8(3) . . . . ?
C42 C41 C46 C45 1.8(4) . . . . ?
C42 C41 C46 C47 -177.8(3) . . . . ?
C38 C33 C32 C31 -161.3(3) . . . . ?
C38 C33 C32 C27 14.7(4) . . . . ?
C38 C33 C34 C35 1.2(5) . . . . ?
C38 C37 C36 C35 -1.3(5) . . . . ?
C13 C12 C7 C6 4.7(4) . . . . ?
C13 C12 C7 C8 -176.4(3) . . . . ?
C13 C12 C11 C10 176.4(3) . . . . ?
C13 C14 C15 C20 65.4(4) . . . . ?
C13 C14 C15 C16 -105.9(3) . . . . ?
C3 C2 C28 C29 38.1(3) . . . . ?
C3 C2 C28 C27 -138.9(3) . . . . ?
C62 C61 C60 C59 3.8(5) . . . . ?
C45 C44 C43 C42 0.9(4) . . . . ?
C18 O1 C23 C24 73.7(3) . . . . ?
C18 C17 C16 C15 -0.2(4) . . . . ?
C18 C17 C16 C22 178.8(3) . . . . ?
C39 C40 C41 C42 66.2(4) . . . . ?
C39 C40 C41 C46 -108.7(3) . . . . ?
C39 C40 C27 C32 9.1(4) . . . . ?
C39 C40 C27 C28 179.9(3) . . . . ?
C39 C38 C37 C36 -177.0(3) . . . . ?
C16 C17 C18 O1 -175.3(3) . . . . ?
C16 C17 C18 C19 -0.4(4) . . . . ?
C46 C41 C42 C43 -1.6(4) . . . . ?
C46 C41 C42 C48 179.8(2) . . . . ?
C27 C32 C31 C30 -0.9(4) . . . . ?
C27 C40 C41 C42 -123.7(3) . . . . ?
C27 C40 C41 C46 61.4(4) . . . . ?
C27 C40 C39 C38 5.6(4) . . . . ?
C27 C28 C29 C105 158.5(2) . . . . ?
C27 C28 C29 C30 -14.2(4) . . . . ?
C60 C61 C62 C63 -3.2(4) . . . . ?
C73 C72 C67 C66 0.0(4) . . . . ?
C73 C72 C67 C68 176.9(3) . . . . ?
C73 C72 C71 C70 178.4(3) . . . . ?
C49 O2 C44 C43 -4.6(4) . . . . ?
C49 O2 C44 C45 174.4(2) . . . . ?
C49 C50 C51 C52 -179.2(3) . . . . ?
C11 C12 C7 C6 179.2(3) . . . . ?
C11 C12 C7 C8 -1.9(4) . . . . ?
C11 C12 C13 C14 178.4(3) . . . . ?
C71 C72 C67 C66 178.7(3) . . . . ?
C71 C72 C67 C68 -4.5(4) . . . . ?
C8 C9 C10 C11 -0.7(5) . . . . ?
C34 C33 C32 C31 21.5(4) . . . . ?
C34 C33 C32 C27 -162.5(3) . . . . ?
C34 C33 C38 C39 177.1(3) . . . . ?
C34 C33 C38 C37 -3.3(4) . . . . ?
C34 C35 C36 C37 -0.9(5) . . . . ?
C100 C94 C93 C92 -0.1(4) . . . . ?
C100 C94 C93 C98 177.6(3) . . . . ?
C21 C20 C15 C14 6.2(4) . . . . ?
C21 C20 C15 C16 177.5(3) . . . . ?
C21 C20 C19 C18 -178.1(3) . . . . ?
C70 O3 C75 C76 -179.1(3) . . . . ?
C37 C38 C39 C40 170.4(3) . . . . ?
C23 O1 C18 C19 64.0(4) . . . . ?
C23 O1 C18 C17 -121.2(3) . . . . ?
C23 C24 C25 C26 68.2(4) . . . . ?
C74 C68 C67 C66 3.1(4) . . . . ?
C74 C68 C67 C72 -173.7(3) . . . . ?
C74 C68 C69 C70 177.6(3) . . . . ?
C75 O3 C70 C69 179.1(3) . . . . ?
C75 O3 C70 C71 -1.4(4) . . . . ?
C75 C76 C77 C78 73.6(4) . . . . ?
C77 C76 C75 O3 176.6(3) . . . . ?
