#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:56:13 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/08/1570886.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_1570886
loop_
_publ_author_name
'Liao, Qiuyan'
'Li, Aisen'
'Huang, Arui'
'Wang, Jiaqiang'
'Chang, Kai'
'Li, Hehua'
'Yao, Pengfei'
'Zhong, Cheng'
'Xie, Peidong'
'Wang, Jinfeng'
'Li, Zhen'
'Li, Qianqian'
_publ_section_title
;
 Controllable π-π coupling of intramolecular dimer models in
 aggregated states.
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              4364
_journal_page_last               4373
_journal_paper_doi               10.1039/d3sc05533g
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C2 H4 Cl2, C51 H46 O'
_chemical_formula_sum            'C53 H50 Cl2 O'
_chemical_formula_weight         773.83
_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             2022-05-31
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-06-20 deposited with the CCDC.	2024-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                93.893(2)
_cell_angle_beta                 114.337(2)
_cell_angle_gamma                108.437(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8331(3)
_cell_length_b                   13.0210(3)
_cell_length_c                   15.1558(3)
_cell_measurement_reflns_used    15198
_cell_measurement_temperature    303.00(10)
_cell_measurement_theta_max      66.5380
_cell_measurement_theta_min      3.2560
_cell_volume                     2130.70(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      303.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     59.00 107.00   0.50    0.30    --   62.89  15.00-180.00   96
  2  ω     78.00 115.00   0.50    0.30    --   76.75  15.00   0.00   74
  3  ω     62.00 116.00   0.50    0.30    --   72.93  15.00 120.00  108
  4  ω     59.00  96.00   0.50    0.30    --   62.89  15.00-120.00   74
  5  ω    -68.00 -25.00   0.50    0.30    --  -63.72 125.00-180.00   86
  6  ω    -97.00 -50.00   0.50    0.30    --  -76.43 125.00-180.00   94
  7  ω   -102.00 -42.00   0.50    0.30    --  -81.49 125.00 -90.00  120
  8  ω    -54.00 -29.00   0.50    0.30    --  -71.74 125.00 -30.00   50
  9  ω    -67.00 -39.00   0.50    0.30    --  -76.43 125.00  30.00   56
 10  ω   -102.00 -48.00   0.50    0.30    --  -81.49 125.00  30.00  108
 11  ω   -102.00 -41.00   0.50    0.30    --  -81.49 125.00  60.00  122
 12  ω    -72.00 -40.00   0.50    0.30    --  -81.49 125.00 120.00   64
 13  ω   -102.00 -76.00   0.50    0.30    --  -81.49 125.00 150.00   52
 14  ω   -101.00 -75.00   0.50    0.30    --  -81.49 125.00  90.00   52
 15  ω    -69.00 -39.00   0.50    0.30    --  -81.49 125.00 -30.00   60
 16  ω   -102.00 -77.00   0.50    0.30    --  -81.49 125.00 -60.00   50
 17  ω   -102.00 -55.00   0.50    0.30    --  -81.49 125.00-120.00   94
 18  ω   -102.00 -76.00   0.50    0.30    --  -81.49 125.00-180.00   52
 19  ω   -102.00 -76.00   0.50    0.30    --  -81.49 125.00-150.00   52
 20  ω   -102.00 -77.00   0.50    0.30    --  -81.49 125.00   0.00   50
 21  ω   -105.00 -55.00   0.50    0.30    --  -63.72 -15.00  30.00  100
 22  ω   -114.00 -62.00   0.50    0.30    --  -71.74 -15.00  90.00  104
 23  ω   -105.00 -72.00   0.50    0.30    --  -63.72 -15.00 -60.00   66
 24  ω   -125.00 -72.00   0.50    0.30    --  -81.49 -15.00   0.00  106
 25  ω   -110.00 -75.00   0.50    0.30    --  -81.49 -15.00 -90.00   70
 26  ω   -121.00 -83.00   0.50    0.30    --  -81.49 -15.00 150.00   76
 27  ω   -117.00 -79.00   0.50    0.30    --  -76.43 -15.00-120.00   76
 28  ω   -109.00 -74.00   0.50    0.30    --  -71.74 -15.00-150.00   70
 29  ω   -115.00 -75.00   0.50    0.30    --  -71.74 -15.00-180.00   80
 30  ω     47.00  98.00   0.50    0.30    --   76.75-125.00-180.00  102
 31  ω     25.00  75.00   0.50    0.30    --   62.89-125.00 -30.00  100
 32  ω     35.00  98.00   0.50    0.30    --   76.75-125.00  30.00  126
 33  ω     35.00  98.00   0.50    0.30    --   76.75-125.00  90.00  126
 34  ω     41.00  98.00   0.50    0.30    --   76.75-125.00 -60.00  114
 35  ω     45.00  98.00   0.50    0.30    --   76.75-125.00-120.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0561387000
_diffrn_orient_matrix_UB_12      0.0681269000
_diffrn_orient_matrix_UB_13      -0.0598753000
_diffrn_orient_matrix_UB_21      0.0835825000
_diffrn_orient_matrix_UB_22      -0.0664317000
_diffrn_orient_matrix_UB_23      0.0130143000
_diffrn_orient_matrix_UB_31      -0.1006365000
_diffrn_orient_matrix_UB_32      -0.0858072000
_diffrn_orient_matrix_UB_33      -0.0968645000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24534
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         3.288
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.650
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.103a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       prism
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7455
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1083P)²+0.4227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1835
_refine_ls_wR_factor_ref         0.1943
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6215
_reflns_number_total             7455
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05533g4.cif
_cod_data_source_block           20220506-lqy303k
_cod_depositor_comments
'Adding full bibliography for 1570870--1570891.cif.'
_cod_original_cell_volume        2130.70(9)
_cod_database_code               1570886
_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   0.852
_shelx_estimated_absorpt_t_min   0.790
_reflns_odcompleteness_completeness 97.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C52-C53
 1.54 with sigma of 0.02
 C53-Cl2
 1.78 with sigma of 0.02
 C52-Cl1
 1.78 with sigma of 0.02
 C52A-Cl1A
 1.78 with sigma of 0.02
 C53A-Cl2A
 1.78 with sigma of 0.02
 C52A-C53A
 1.54 with sigma of 0.02
3. Others
 Sof(Cl2A)=Sof(C53A)=Sof(H53C)=Sof(H53D)=Sof(C52A)=Sof(H52C)=Sof(H52D)=
 Sof(Cl1A)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C53)=Sof(H53A)=Sof(H53B)=
 FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C53(H53A,H53B), C53A(H53C,H53D), C52A(H52C,H52D)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C5(H5), C10(H10), C20(H20), C39(H39), C34(H34), C15(H15),
 C36(H36), C25(H25), C29(H29), C18(H18), C38(H38), C37(H37), C32(H32), C17(H17),
  C22(H22), C16(H16), C24(H24), C31(H31), C30(H30), C23(H23)
4.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C47(H47A,H47B,H47C), C51(H51A,H51B,
 H51C), C49(H49A,H49B,H49C), C46(H46A,H46B,H46C), C45(H45A,H45B,H45C), C50(H50A,
 H50B,H50C)
;
_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 4.623
_oxdiff_exptl_absorpt_empirical_full_min 0.381
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
Cl1 Cl 0.0203(5) 0.1072(6) 0.6260(4) 0.173(2) Uani 0.555(10) 1 d D . P A 1
O1 O 0.73457(11) 0.49644(9) 0.75499(9) 0.0486(3) Uani 1 1 d . . . . .
Cl2 Cl -0.2417(5) -0.0243(5) 0.7295(5) 0.1594(19) Uani 0.555(10) 1 d D . P A 1
C2 C 0.81977(15) 0.68465(13) 0.83352(12) 0.0433(4) Uani 1 1 d . . . . .
C12 C 0.65250(14) 0.38928(12) 0.73372(12) 0.0406(4) Uani 1 1 d . . . . .
C6 C 0.65072(14) 0.55996(13) 0.85562(12) 0.0402(4) Uani 1 1 d . . . . .
C11 C 0.66118(15) 0.31108(13) 0.67226(12) 0.0422(4) Uani 1 1 d . . . . .
C7 C 0.56687(14) 0.35926(13) 0.77024(12) 0.0397(4) Uani 1 1 d . . . . .
C1 C 0.73258(15) 0.57867(13) 0.81537(12) 0.0418(4) Uani 1 1 d . . . . .
C3 C 0.82286(16) 0.77234(13) 0.89393(13) 0.0459(4) Uani 1 1 d . . . . .
H3 H 0.880736 0.843215 0.906634 0.055 Uiso 1 1 calc R U . . .
C8 C 0.48968(15) 0.24772(13) 0.74377(12) 0.0428(4) Uani 1 1 d . . . . .
H8 H 0.431975 0.226575 0.767847 0.051 Uiso 1 1 calc R U . . .
C9 C 0.49464(15) 0.16629(13) 0.68304(12) 0.0432(4) Uani 1 1 d . . . . .
C27 C 0.75353(15) 0.34349(13) 0.63274(13) 0.0434(4) Uani 1 1 d . . . . .
C28 C 0.88033(16) 0.37329(14) 0.69736(14) 0.0481(4) Uani 1 1 d . . . . .
C13 C 0.90965(15) 0.70619(12) 0.79148(13) 0.0442(4) Uani 1 1 d . . . . .
C5 C 0.65788(15) 0.65039(13) 0.91507(12) 0.0432(4) Uani 1 1 d . . . . .
H5 H 0.603279 0.638587 0.942352 0.052 Uiso 1 1 calc R U . . .
C4 C 0.74266(15) 0.75778(13) 0.93586(12) 0.0439(4) Uani 1 1 d . . . . .
C41 C 0.55622(14) 0.44384(13) 0.83760(12) 0.0407(4) Uani 1 1 d . . . . .
C14 C 1.03618(16) 0.73537(13) 0.85605(14) 0.0469(4) Uani 1 1 d . . . . .
C40 C 0.71259(16) 0.33957(13) 0.53038(13) 0.0453(4) Uani 1 1 d . . . . .
C26 C 0.86900(17) 0.70332(14) 0.68947(14) 0.0490(4) Uani 1 1 d . . . . .
C10 C 0.58171(15) 0.20079(13) 0.64815(12) 0.0449(4) Uani 1 1 d . . . . .
H10 H 0.586984 0.148186 0.607210 0.054 Uiso 1 1 calc R U . . .
C42 C 0.42560(16) 0.44452(15) 0.78921(15) 0.0549(5) Uani 1 1 d . . . . .
H42A H 0.366664 0.371668 0.778392 0.082 Uiso 1 1 calc R U . . .
H42B H 0.409165 0.465203 0.726656 0.082 Uiso 1 1 calc R U . . .
H42C H 0.419093 0.497101 0.832239 0.082 Uiso 1 1 calc R U . . .
C19 C 1.12417(17) 0.76711(14) 0.81757(15) 0.0533(5) Uani 1 1 d . . . . .
C33 C 0.96714(17) 0.39715(16) 0.65766(15) 0.0549(5) Uani 1 1 d . . . . .
C35 C 0.80129(19) 0.36439(14) 0.49239(14) 0.0519(4) Uani 1 1 d . . . . .
C44 C 0.74425(17) 0.85339(14) 1.00198(14) 0.0510(4) Uani 1 1 d . . . . .
C21 C 0.95825(18) 0.73631(16) 0.65236(15) 0.0558(5) Uani 1 1 d . . . . .
C48 C 0.40753(17) 0.04465(13) 0.65838(14) 0.0508(4) Uani 1 1 d . . . . .
C20 C 1.08273(18) 0.76805(17) 0.71765(16) 0.0595(5) Uani 1 1 d . . . . .
H20 H 1.140241 0.790712 0.693522 0.071 Uiso 1 1 calc R U . . .
C39 C 0.58624(19) 0.31177(16) 0.46150(15) 0.0574(5) Uani 1 1 d . . . . .
H39 H 0.527359 0.297034 0.484555 0.069 Uiso 1 1 calc R U . . .
C43 C 0.58290(19) 0.41117(14) 0.93814(14) 0.0542(5) Uani 1 1 d . . . . .
H43A H 0.574617 0.462985 0.980509 0.081 Uiso 1 1 calc R U . . .
H43B H 0.665498 0.412476 0.969154 0.081 Uiso 1 1 calc R U . . .
H43C H 0.525241 0.337695 0.927455 0.081 Uiso 1 1 calc R U . . .
C34 C 0.92523(18) 0.39190(16) 0.55673(16) 0.0581(5) Uani 1 1 d . . . . .
H34 H 0.981867 0.407280 0.531366 0.070 Uiso 1 1 calc R U . . .
C15 C 1.08335(19) 0.73636(16) 0.95947(16) 0.0591(5) Uani 1 1 d . . . . .
H15 H 1.028642 0.715283 0.986425 0.071 Uiso 1 1 calc R U . . .
C36 C 0.7581(2) 0.35757(17) 0.38802(16) 0.0640(5) Uani 1 1 d . . . . .
H36 H 0.814681 0.373265 0.362622 0.077 Uiso 1 1 calc R U . . .
C25 C 0.74198(19) 0.67113(19) 0.61937(16) 0.0642(5) Uani 1 1 d . . . . .
H25 H 0.681934 0.648992 0.641000 0.077 Uiso 1 1 calc R U . . .
C29 C 0.92766(18) 0.37895(18) 0.80155(15) 0.0613(5) Uani 1 1 d . . . . .
H29 H 0.873525 0.364383 0.829354 0.074 Uiso 1 1 calc R U . . .
C18 C 1.25253(19) 0.79904(18) 0.88421(19) 0.0674(6) Uani 1 1 d . . . . .
H18 H 1.309997 0.819971 0.859874 0.081 Uiso 1 1 calc R U . . .
C38 C 0.5498(2) 0.30630(19) 0.36253(16) 0.0682(6) Uani 1 1 d . . . . .
H38 H 0.466785 0.287515 0.318992 0.082 Uiso 1 1 calc R U . . .
C37 C 0.6377(2) 0.32905(19) 0.32583(16) 0.0699(6) Uani 1 1 d . . . . .
H37 H 0.611943 0.324223 0.258116 0.084 Uiso 1 1 calc R U . . .
C32 C 1.09423(19) 0.4226(2) 0.72318(19) 0.0739(6) Uani 1 1 d . . . . .
H32 H 1.150857 0.437032 0.697809 0.089 Uiso 1 1 calc R U . . .
C17 C 1.2918(2) 0.79938(19) 0.9813(2) 0.0728(6) Uani 1 1 d . . . . .
H17 H 1.375730 0.820880 1.023359 0.087 Uiso 1 1 calc R U . . .
C22 C 0.9167(2) 0.7380(2) 0.55012(17) 0.0737(6) Uani 1 1 d . . . . .
H22 H 0.974459 0.761009 0.526219 0.088 Uiso 1 1 calc R U . . .
C16 C 1.2064(2) 0.76738(19) 1.01955(18) 0.0703(6) Uani 1 1 d . . . . .
H16 H 1.234471 0.767455 1.086776 0.084 Uiso 1 1 calc R U . . .
C47 C 0.8537(3) 0.96088(17) 1.0270(2) 0.0867(8) Uani 1 1 d . . . . .
H47A H 0.929064 0.948088 1.057666 0.130 Uiso 1 1 calc R U . . .
H47B H 0.854489 1.017048 1.071989 0.130 Uiso 1 1 calc R U . . .
H47C H 0.846429 0.985234 0.967094 0.130 Uiso 1 1 calc R U . . .
C51 C 0.4063(3) -0.02689(17) 0.5738(2) 0.0814(7) Uani 1 1 d . . . . .
H51A H 0.345561 -0.100511 0.556839 0.122 Uiso 1 1 calc R U . . .
H51B H 0.486334 -0.030509 0.594579 0.122 Uiso 1 1 calc R U . . .
H51C H 0.386371 0.005288 0.516865 0.122 Uiso 1 1 calc R U . . .
C24 C 0.7070(2) 0.6721(2) 0.52208(18) 0.0818(7) Uani 1 1 d . . . . .
H24 H 0.623568 0.649537 0.477833 0.098 Uiso 1 1 calc R U . . .
C49 C 0.2749(2) 0.03684(19) 0.6254(2) 0.0865(8) Uani 1 1 d . . . . .
H49A H 0.250043 0.069518 0.569065 0.130 Uiso 1 1 calc R U . . .
H49B H 0.270590 0.075940 0.679000 0.130 Uiso 1 1 calc R U . . .
H49C H 0.220792 -0.039837 0.607306 0.130 Uiso 1 1 calc R U . . .
C46 C 0.7574(3) 0.82361(19) 1.10112(17) 0.0807(7) Uani 1 1 d . . . . .
H46A H 0.687938 0.757899 1.089066 0.121 Uiso 1 1 calc R U . . .
H46B H 0.760181 0.884062 1.143153 0.121 Uiso 1 1 calc R U . . .
H46C H 0.832177 0.810207 1.133255 0.121 Uiso 1 1 calc R U . . .
C31 C 1.1339(2) 0.4262(3) 0.8210(2) 0.0848(7) Uani 1 1 d . . . . .
H31 H 1.217153 0.442765 0.862276 0.102 Uiso 1 1 calc R U . . .
C30 C 1.0495(2) 0.4050(2) 0.86100(18) 0.0799(7) Uani 1 1 d . . . . .
H30 H 1.077847 0.408973 0.928841 0.096 Uiso 1 1 calc R U . . .
C23 C 0.7964(3) 0.7073(2) 0.48719(18) 0.0840(7) Uani 1 1 d . . . . .
H23 H 0.771571 0.709070 0.420547 0.101 Uiso 1 1 calc R U . . .
C45 C 0.6240(3) 0.8704(2) 0.9509(2) 0.1008(10) Uani 1 1 d . . . . .
H45A H 0.616156 0.891742 0.889817 0.151 Uiso 1 1 calc R U . . .
H45B H 0.623251 0.927828 0.993599 0.151 Uiso 1 1 calc R U . . .
H45C H 0.556209 0.802358 0.936993 0.151 Uiso 1 1 calc R U . . .
C50 C 0.4484(3) -0.0015(2) 0.7499(2) 0.0961(9) Uani 1 1 d . . . . .
H50A H 0.400121 -0.079702 0.733205 0.144 Uiso 1 1 calc R U . . .
H50B H 0.436988 0.035741 0.800028 0.144 Uiso 1 1 calc R U . . .
H50C H 0.534155 0.010055 0.774601 0.144 Uiso 1 1 calc R U . . .
C52 C -0.0797(6) 0.1012(6) 0.6692(5) 0.088(2) Uani 0.555(10) 1 d D . P A 1
H52A H -0.039099 0.158241 0.730108 0.105 Uiso 0.555(10) 1 calc R U P A 1
H52B H -0.146608 0.118171 0.621221 0.105 Uiso 0.555(10) 1 calc R U P A 1
C53 C -0.1340(9) -0.0098(8) 0.6902(8) 0.104(3) Uani 0.555(10) 1 d D . P A 1
H53A H -0.066734 -0.024608 0.740111 0.125 Uiso 0.555(10) 1 calc R U P A 1
H53B H -0.170144 -0.066732 0.629926 0.125 Uiso 0.555(10) 1 calc R U P A 1
Cl2A Cl -0.2150(9) 0.0314(10) 0.7567(7) 0.181(3) Uani 0.445(10) 1 d D . P A 2
C53A C -0.1263(10) 0.0847(10) 0.7015(9) 0.139(5) Uani 0.445(10) 1 d D . P A 2
H53C H -0.174423 0.106774 0.643296 0.166 Uiso 0.445(10) 1 calc R U P A 2
H53D H -0.057029 0.151031 0.747129 0.166 Uiso 0.445(10) 1 calc R U P A 2
C52A C -0.0780(11) 0.0072(10) 0.6708(8) 0.128(5) Uani 0.445(10) 1 d D . P A 2
H52C H -0.145201 -0.056707 0.619933 0.154 Uiso 0.445(10) 1 calc R U P A 2
H52D H -0.032089 -0.018719 0.727171 0.154 Uiso 0.445(10) 1 calc R U P A 2
Cl1A Cl 0.0204(3) 0.0841(6) 0.6233(3) 0.142(2) Uani 0.445(10) 1 d D . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C12 118.90(12) . . ?
C1 C2 C13 122.31(14) . . ?
C3 C2 C1 118.10(14) . . ?
C3 C2 C13 119.59(13) . . ?
O1 C12 C11 115.11(13) . . ?
O1 C12 C7 123.31(13) . . ?
C7 C12 C11 121.58(14) . . ?
C1 C6 C5 117.81(14) . . ?
C1 C6 C41 122.01(13) . . ?
C5 C6 C41 120.17(13) . . ?
C12 C11 C27 121.59(14) . . ?
C10 C11 C12 118.35(14) . . ?
C10 C11 C27 120.05(14) . . ?
C12 C7 C8 117.62(14) . . ?
C12 C7 C41 122.22(13) . . ?
C8 C7 C41 120.15(13) . . ?
O1 C1 C2 114.91(13) . . ?
O1 C1 C6 123.50(13) . . ?
C6 C1 C2 121.59(14) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.44(14) . . ?
C4 C3 H3 118.8 . . ?
C7 C8 H8 118.4 . . ?
C9 C8 C7 123.18(14) . . ?
C9 C8 H8 118.4 . . ?
C8 C9 C48 120.08(14) . . ?
C10 C9 C8 116.91(14) . . ?
C10 C9 C48 123.01(14) . . ?
C28 C27 C11 119.90(15) . . ?
C40 C27 C11 119.66(15) . . ?
C40 C27 C28 120.39(14) . . ?
C27 C28 C33 119.48(16) . . ?
C27 C28 C29 123.13(15) . . ?
C29 C28 C33 117.38(17) . . ?
C14 C13 C2 119.29(15) . . ?
C26 C13 C2 120.18(15) . . ?
C26 C13 C14 120.44(15) . . ?
C6 C5 H5 118.4 . . ?
C6 C5 C4 123.25(14) . . ?
C4 C5 H5 118.4 . . ?
C3 C4 C5 116.81(14) . . ?
C3 C4 C44 123.14(14) . . ?
C5 C4 C44 120.04(14) . . ?
C6 C41 C42 109.73(14) . . ?
C6 C41 C43 108.84(13) . . ?
C7 C41 C6 110.05(12) . . ?
C7 C41 C42 109.81(13) . . ?
C7 C41 C43 108.86(14) . . ?
C42 C41 C43 109.52(14) . . ?
C13 C14 C19 119.38(17) . . ?
C13 C14 C15 123.44(16) . . ?
C15 C14 C19 117.18(17) . . ?
C27 C40 C35 119.14(16) . . ?
C27 C40 C39 123.16(15) . . ?
C39 C40 C35 117.70(16) . . ?
C13 C26 C21 119.42(17) . . ?
C13 C26 C25 123.41(16) . . ?
C25 C26 C21 117.16(17) . . ?
C11 C10 C9 122.35(14) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C20 C19 C14 119.24(17) . . ?
C20 C19 C18 121.86(17) . . ?
C18 C19 C14 118.89(19) . . ?
C34 C33 C28 119.39(17) . . ?
C34 C33 C32 121.76(17) . . ?
C32 C33 C28 118.82(18) . . ?
C34 C35 C40 119.66(17) . . ?
C34 C35 C36 121.80(17) . . ?
C36 C35 C40 118.52(18) . . ?
C47 C44 C4 112.09(15) . . ?
C47 C44 C46 106.62(18) . . ?
C46 C44 C4 109.38(16) . . ?
C45 C44 C4 109.38(16) . . ?
C45 C44 C47 110.6(2) . . ?
C45 C44 C46 108.7(2) . . ?
C20 C21 C26 119.23(17) . . ?
C20 C21 C22 121.75(17) . . ?
C22 C21 C26 119.00(19) . . ?
C51 C48 C9 112.12(15) . . ?
C51 C48 C49 107.03(18) . . ?
C49 C48 C9 110.28(16) . . ?
C50 C48 C9 108.95(16) . . ?
C50 C48 C51 109.1(2) . . ?
C50 C48 C49 109.3(2) . . ?
C19 C20 C21 122.19(16) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C40 C39 H39 119.3 . . ?
C38 C39 C40 121.43(18) . . ?
C38 C39 H39 119.3 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C33 C34 C35 121.93(16) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.54(19) . . ?
C16 C15 H15 119.2 . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.54(19) . . ?
C37 C36 H36 119.2 . . ?
C26 C25 H25 119.2 . . ?
C24 C25 C26 121.51(19) . . ?
C24 C25 H25 119.2 . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.60(18) . . ?
C30 C29 H29 119.2 . . ?
C19 C18 H18 119.3 . . ?
C17 C18 C19 121.31(19) . . ?
C17 C18 H18 119.3 . . ?
C39 C38 H38 119.8 . . ?
C39 C38 C37 120.3(2) . . ?
C37 C38 H38 119.8 . . ?
C36 C37 C38 120.5(2) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C33 C32 H32 119.3 . . ?
C31 C32 C33 121.35(19) . . ?
C31 C32 H32 119.3 . . ?
C18 C17 H17 119.9 . . ?
C18 C17 C16 120.3(2) . . ?
C16 C17 H17 119.9 . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.6(2) . . ?
C23 C22 H22 119.2 . . ?
C15 C16 C17 120.8(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C25 C24 H24 119.7 . . ?
C25 C24 C23 120.6(2) . . ?
C23 C24 H24 119.7 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C32 C31 H31 119.9 . . ?
C32 C31 C30 120.2(2) . . ?
C30 C31 H31 119.9 . . ?
C29 C30 C31 120.6(2) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C22 C23 C24 120.1(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Cl1 C52 H52A 108.6 . . ?
Cl1 C52 H52B 108.6 . . ?
H52A C52 H52B 107.6 . . ?
C53 C52 Cl1 114.5(7) . . ?
C53 C52 H52A 108.6 . . ?
C53 C52 H52B 108.6 . . ?
Cl2 C53 H53A 108.0 . . ?
Cl2 C53 H53B 108.0 . . ?
C52 C53 Cl2 117.3(7) . . ?
C52 C53 H53A 108.0 . . ?
C52 C53 H53B 108.0 . . ?
H53A C53 H53B 107.2 . . ?
Cl2A C53A H53C 108.7 . . ?
Cl2A C53A H53D 108.7 . . ?
H53C C53A H53D 107.6 . . ?
C52A C53A Cl2A 114.1(11) . . ?
C52A C53A H53C 108.7 . . ?
C52A C53A H53D 108.7 . . ?
C53A C52A H52C 110.6 . . ?
C53A C52A H52D 110.6 . . ?
C53A C52A Cl1A 105.9(10) . . ?
H52C C52A H52D 108.7 . . ?
Cl1A C52A H52C 110.6 . . ?
Cl1A C52A H52D 110.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C52 1.649(7) . ?
O1 C12 1.3746(18) . ?
O1 C1 1.3741(18) . ?
Cl2 C53 1.682(10) . ?
C2 C1 1.396(2) . ?
C2 C3 1.394(2) . ?
C2 C13 1.497(2) . ?
C12 C11 1.395(2) . ?
C12 C7 1.388(2) . ?
C6 C1 1.386(2) . ?
C6 C5 1.388(2) . ?
C6 C41 1.531(2) . ?
C11 C27 1.498(2) . ?
C11 C10 1.390(2) . ?
C7 C8 1.391(2) . ?
C7 C41 1.527(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.391(2) . ?
C9 C10 1.390(2) . ?
C9 C48 1.534(2) . ?
C27 C28 1.412(3) . ?
C27 C40 1.409(2) . ?
C28 C33 1.435(2) . ?
C28 C29 1.426(3) . ?
C13 C14 1.410(3) . ?
C13 C26 1.407(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.390(2) . ?
C4 C44 1.534(2) . ?
C41 C42 1.531(2) . ?
C41 C43 1.540(2) . ?
C14 C19 1.437(2) . ?
C14 C15 1.426(3) . ?
C40 C35 1.437(2) . ?
C40 C39 1.426(3) . ?
C26 C21 1.437(2) . ?
C26 C25 1.429(3) . ?
C10 H10 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C19 C20 1.385(3) . ?
C19 C18 1.430(3) . ?
C33 C34 1.385(3) . ?
C33 C32 1.426(3) . ?
C35 C34 1.387(3) . ?
C35 C36 1.430(3) . ?
C44 C47 1.523(3) . ?
C44 C46 1.532(3) . ?
C44 C45 1.511(3) . ?
C21 C20 1.388(3) . ?
C21 C22 1.420(3) . ?
C48 C51 1.524(3) . ?
C48 C49 1.530(3) . ?
C48 C50 1.507(3) . ?
C20 H20 0.9300 . ?
C39 H39 0.9300 . ?
C39 C38 1.364(3) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C34 H34 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.359(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.343(3) . ?
C25 H25 0.9300 . ?
C25 C24 1.355(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.354(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.344(3) . ?
C38 H38 0.9300 . ?
C38 C37 1.413(3) . ?
C37 H37 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.346(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.406(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.341(4) . ?
C16 H16 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C24 H24 0.9300 . ?
C24 C23 1.416(3) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C31 H31 0.9300 . ?
C31 C30 1.412(3) . ?
C30 H30 0.9300 . ?
C23 H23 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.512(11) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
Cl2A C53A 1.686(15) . ?
C53A H53C 0.9700 . ?
C53A H53D 0.9700 . ?
C53A C52A 1.479(13) . ?
C52A H52C 0.9700 . ?
C52A H52D 0.9700 . ?
C52A Cl1A 1.778(13) . ?
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
Cl1 C52 C53 Cl2 -177.3(6) . . . . ?
O1 C12 C11 C27 -0.3(2) . . . . ?
O1 C12 C11 C10 179.52(15) . . . . ?
O1 C12 C7 C8 -179.47(15) . . . . ?
O1 C12 C7 C41 0.2(3) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C2 C3 C4 C44 -179.63(17) . . . . ?
C2 C13 C14 C19 -173.70(15) . . . . ?
C2 C13 C14 C15 5.7(2) . . . . ?
C2 C13 C26 C21 173.07(15) . . . . ?
C2 C13 C26 C25 -5.6(3) . . . . ?
C12 O1 C1 C2 179.52(14) . . . . ?
C12 O1 C1 C6 -0.8(3) . . . . ?
C12 C11 C27 C28 71.6(2) . . . . ?
C12 C11 C27 C40 -110.97(18) . . . . ?
C12 C11 C10 C9 0.0(3) . . . . ?
C12 C7 C8 C9 -0.1(3) . . . . ?
C12 C7 C41 C6 0.2(2) . . . . ?
C12 C7 C41 C42 121.15(17) . . . . ?
C12 C7 C41 C43 -118.96(17) . . . . ?
C6 C5 C4 C3 0.0(3) . . . . ?
C6 C5 C4 C44 179.75(16) . . . . ?
C11 C12 C7 C8 0.3(3) . . . . ?
C11 C12 C7 C41 179.99(15) . . . . ?
C11 C27 C28 C33 175.95(15) . . . . ?
C11 C27 C28 C29 -2.7(3) . . . . ?
C11 C27 C40 C35 -176.29(14) . . . . ?
C11 C27 C40 C39 3.6(2) . . . . ?
C7 C12 C11 C27 179.94(16) . . . . ?
C7 C12 C11 C10 -0.3(3) . . . . ?
C7 C8 C9 C10 -0.2(3) . . . . ?
C7 C8 C9 C48 179.14(16) . . . . ?
C1 O1 C12 C11 -179.77(15) . . . . ?
C1 O1 C12 C7 0.0(2) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C1 C2 C13 C14 -110.92(19) . . . . ?
C1 C2 C13 C26 72.6(2) . . . . ?
C1 C6 C5 C4 0.0(3) . . . . ?
C1 C6 C41 C7 -1.0(2) . . . . ?
C1 C6 C41 C42 -121.96(17) . . . . ?
C1 C6 C41 C43 118.21(17) . . . . ?
C3 C2 C1 O1 179.78(15) . . . . ?
C3 C2 C1 C6 0.1(3) . . . . ?
C3 C2 C13 C14 68.4(2) . . . . ?
C3 C2 C13 C26 -108.14(19) . . . . ?
C3 C4 C44 C47 -7.7(3) . . . . ?
C3 C4 C44 C46 -125.7(2) . . . . ?
C3 C4 C44 C45 115.3(2) . . . . ?
C8 C7 C41 C6 179.95(15) . . . . ?
C8 C7 C41 C42 -59.1(2) . . . . ?
C8 C7 C41 C43 60.8(2) . . . . ?
C8 C9 C10 C11 0.2(3) . . . . ?
C8 C9 C48 C51 167.26(19) . . . . ?
C8 C9 C48 C49 48.1(2) . . . . ?
C8 C9 C48 C50 -71.9(2) . . . . ?
C27 C11 C10 C9 179.82(16) . . . . ?
C27 C28 C33 C34 0.8(3) . . . . ?
C27 C28 C33 C32 -177.43(18) . . . . ?
C27 C28 C29 C30 178.3(2) . . . . ?
C27 C40 C35 C34 -0.1(2) . . . . ?
C27 C40 C35 C36 178.57(15) . . . . ?
C27 C40 C39 C38 -178.44(17) . . . . ?
C28 C27 C40 C35 1.1(2) . . . . ?
C28 C27 C40 C39 -179.04(15) . . . . ?
C28 C33 C34 C35 0.1(3) . . . . ?
C28 C33 C32 C31 -1.0(4) . . . . ?
C28 C29 C30 C31 -0.8(4) . . . . ?
C13 C2 C1 O1 -0.9(2) . . . . ?
C13 C2 C1 C6 179.40(16) . . . . ?
C13 C2 C3 C4 -179.50(16) . . . . ?
C13 C14 C19 C20 -0.2(2) . . . . ?
C13 C14 C19 C18 178.56(16) . . . . ?
C13 C14 C15 C16 -178.54(18) . . . . ?
C13 C26 C21 C20 1.4(3) . . . . ?
C13 C26 C21 C22 -177.14(18) . . . . ?
C13 C26 C25 C24 178.4(2) . . . . ?
C5 C6 C1 O1 -179.65(15) . . . . ?
C5 C6 C1 C2 0.0(3) . . . . ?
C5 C6 C41 C7 -179.96(15) . . . . ?
C5 C6 C41 C42 59.1(2) . . . . ?
C5 C6 C41 C43 -60.7(2) . . . . ?
C5 C4 C44 C47 172.5(2) . . . . ?
C5 C4 C44 C46 54.5(2) . . . . ?
C5 C4 C44 C45 -64.4(2) . . . . ?
C41 C6 C1 O1 1.4(3) . . . . ?
C41 C6 C1 C2 -178.98(15) . . . . ?
C41 C6 C5 C4 178.97(15) . . . . ?
C41 C7 C8 C9 -179.78(15) . . . . ?
C14 C13 C26 C21 -3.4(2) . . . . ?
C14 C13 C26 C25 177.96(17) . . . . ?
C14 C19 C20 C21 -1.8(3) . . . . ?
C14 C19 C18 C17 0.3(3) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
C40 C27 C28 C33 -1.4(2) . . . . ?
C40 C27 C28 C29 179.91(16) . . . . ?
C40 C35 C34 C33 -0.5(3) . . . . ?
C40 C35 C36 C37 0.2(3) . . . . ?
C40 C39 C38 C37 -0.4(3) . . . . ?
C26 C13 C14 C19 2.8(2) . . . . ?
C26 C13 C14 C15 -177.82(16) . . . . ?
C26 C21 C20 C19 1.2(3) . . . . ?
C26 C21 C22 C23 -1.5(4) . . . . ?
C26 C25 C24 C23 -1.1(4) . . . . ?
C10 C11 C27 C28 -108.15(19) . . . . ?
C10 C11 C27 C40 69.2(2) . . . . ?
C10 C9 C48 C51 -13.5(3) . . . . ?
C10 C9 C48 C49 -132.6(2) . . . . ?
C10 C9 C48 C50 107.4(2) . . . . ?
C19 C14 C15 C16 0.9(3) . . . . ?
C19 C18 C17 C16 0.4(3) . . . . ?
C33 C28 C29 C30 -0.4(3) . . . . ?
C33 C32 C31 C30 -0.2(4) . . . . ?
C35 C40 C39 C38 1.5(3) . . . . ?
C35 C36 C37 C38 0.9(3) . . . . ?
C21 C26 C25 C24 -0.3(3) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C48 C9 C10 C11 -179.09(17) . . . . ?
C20 C19 C18 C17 179.0(2) . . . . ?
C20 C21 C22 C23 180.0(2) . . . . ?
C39 C40 C35 C34 179.98(16) . . . . ?
C39 C40 C35 C36 -1.3(2) . . . . ?
C39 C38 C37 C36 -0.8(3) . . . . ?
C34 C33 C32 C31 -179.2(2) . . . . ?
C34 C35 C36 C37 178.85(19) . . . . ?
C15 C14 C19 C20 -179.61(16) . . . . ?
C15 C14 C19 C18 -0.9(3) . . . . ?
C36 C35 C34 C33 -179.14(18) . . . . ?
C25 C26 C21 C20 -179.87(18) . . . . ?
C25 C26 C21 C22 1.6(3) . . . . ?
C25 C24 C23 C22 1.3(4) . . . . ?
C29 C28 C33 C34 179.55(18) . . . . ?
C29 C28 C33 C32 1.3(3) . . . . ?
C18 C19 C20 C21 179.45(18) . . . . ?
C18 C17 C16 C15 -0.4(4) . . . . ?
C32 C33 C34 C35 178.33(19) . . . . ?
C32 C31 C30 C29 1.1(4) . . . . ?
C22 C21 C20 C19 179.73(19) . . . . ?
Cl2A C53A C52A Cl1A -176.0(7) . . . . ?
