#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:56:13 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/08/1570889.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_1570889
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
_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                94.3619(12)
_cell_angle_beta                 114.0071(15)
_cell_angle_gamma                108.5552(13)
_cell_formula_units_Z            2
_cell_length_a                   12.86643(19)
_cell_length_b                   13.09253(19)
_cell_length_c                   15.2541(2)
_cell_measurement_reflns_used    15053
_cell_measurement_temperature    348.00(10)
_cell_measurement_theta_max      66.5420
_cell_measurement_theta_min      3.2420
_cell_volume                     2161.74(7)
_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)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      348.00(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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     52.00 106.00   0.50    0.30    --   62.89  15.00   0.00  108
  2  ω     34.00  69.00   0.50    0.30    --   72.93-125.00 150.00   70
  3  ω     45.00  98.00   0.50    0.30    --   76.75-125.00  30.00  106
  4  ω     55.00  98.00   0.50    0.30    --   76.75-125.00 -90.00   86
  5  ω     42.00  98.00   0.50    0.30    --   76.75-125.00-180.00  112
  6  ω    -89.00 -53.00   0.50    0.30    --  -63.41 -15.00-180.00   72
  7  ω   -109.00 -63.00   0.50    0.30    --  -71.74 -15.00-180.00   92
  8  ω   -107.00 -63.00   0.50    0.30    --  -71.74 -15.00-120.00   88
  9  ω   -103.00 -64.00   0.50    0.30    --  -71.74 -15.00 -90.00   78
 10  ω   -120.00 -66.00   0.50    0.30    --  -76.23 -15.00 -30.00  108
 11  ω   -120.00 -85.00   0.50    0.30    --  -76.23 -15.00  30.00   70
 12  ω    -97.00 -62.00   0.50    0.30    --  -71.74 -15.00  30.00   70
 13  ω   -123.00 -77.00   0.50    0.30    --  -81.49 -15.00  90.00   92
 14  ω   -120.00 -79.00   0.50    0.30    --  -76.23 -15.00 120.00   82
 15  ω   -125.00 -83.00   0.50    0.30    --  -81.49 -15.00 -30.00   84
 16  ω   -121.00 -84.00   0.50    0.30    --  -81.49 -15.00-120.00   74
 17  ω   -122.00 -87.00   0.50    0.30    --  -81.49 -15.00-180.00   70
 18  ω   -102.00 -76.00   0.50    0.30    --  -81.49 125.00-180.00   52
 19  ω    -82.00 -43.00   0.50    0.30    --  -76.23 125.00-120.00   78
 20  ω    -68.00 -28.00   0.50    0.30    --  -63.41 125.00   0.00   80
 21  ω    -72.00 -42.00   0.50    0.30    --  -76.23 125.00 -30.00   60
 22  ω    -97.00 -50.00   0.50    0.30    --  -76.23 125.00  30.00   94
 23  ω    -73.00 -34.00   0.50    0.30    --  -76.23 125.00  60.00   78
 24  ω   -102.00 -69.00   0.50    0.30    --  -81.49 125.00  30.00   66
 25  ω    -66.00 -23.00   0.50    0.30    --  -63.41 125.00 120.00   86
 26  ω    -74.00 -29.00   0.50    0.30    --  -71.74 125.00 150.00   90
 27  ω   -102.00 -56.00   0.50    0.30    --  -81.49 125.00 120.00   92
 28  ω   -101.00 -75.00   0.50    0.30    --  -81.49 125.00  90.00   52
 29  ω   -102.00 -73.00   0.50    0.30    --  -81.49 125.00 150.00   58
 30  ω   -102.00 -58.00   0.50    0.30    --  -81.49 125.00   0.00   88
 31  ω   -101.00 -72.00   0.50    0.30    --  -81.49 125.00  60.00   58
 32  ω    -64.00 -39.00   0.50    0.30    --  -81.49 125.00 -60.00   50
 33  ω   -102.00 -71.00   0.50    0.30    --  -81.49 125.00 -60.00   62
 34  ω   -102.00 -51.00   0.50    0.30    --  -81.49 125.00 -90.00  102
 35  ω   -102.00 -77.00   0.50    0.30    --  -81.49 125.00-120.00   50
 36  ω   -102.00 -43.00   0.50    0.30    --  -81.49 125.00-150.00  118
 37  ω    -64.00 -39.00   0.50    0.30    --  -81.49 125.00-180.00   50
;
_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      0.0626925000
_diffrn_orient_matrix_UB_12      0.0605955000
_diffrn_orient_matrix_UB_13      -0.0587770000
_diffrn_orient_matrix_UB_21      0.0779455000
_diffrn_orient_matrix_UB_22      -0.0716045000
_diffrn_orient_matrix_UB_23      0.0180866000
_diffrn_orient_matrix_UB_31      -0.1006672000
_diffrn_orient_matrix_UB_32      -0.0867527000
_diffrn_orient_matrix_UB_33      -0.0957624000
_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  0.0248
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_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            25665
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.593
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_min         3.265
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.627
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74644
_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    1.189
_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         0.372
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7582
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0664
_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)+(0.1180P)²+0.4225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2123
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6315
_reflns_number_total             7582
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05533g4.cif
_cod_data_source_block           20220506-lqy348k
_cod_depositor_comments
'Adding full bibliography for 1570870--1570891.cif.'
_cod_original_cell_volume        2161.74(6)
_cod_database_code               1570889
_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   0.854
_shelx_estimated_absorpt_t_min   0.792
_reflns_odcompleteness_completeness 98.07
_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. Rigid bond restraints
 C44, C46
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. 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)
5.a Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C53(H53A,H53B), C53A(H53C,H53D), C52A(H52C,H52D)
5.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)
5.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 4.654
_oxdiff_exptl_absorpt_empirical_full_min 0.331
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 0.0252(9) 0.1181(10) 0.6319(7) 0.273(5) Uani 0.469(11) 1 d D . P A 1
O1 O 0.73402(12) 0.49642(9) 0.75473(10) 0.0599(4) Uani 1 1 d . . . . .
Cl2 Cl -0.2389(8) -0.0290(7) 0.7222(8) 0.209(3) Uani 0.469(11) 1 d D . P A 1
C2 C 0.81808(16) 0.68454(13) 0.83199(14) 0.0529(4) Uani 1 1 d . . . . .
C12 C 0.65268(16) 0.38942(13) 0.73405(13) 0.0493(4) Uani 1 1 d . . . . .
C6 C 0.64928(16) 0.56021(13) 0.85393(13) 0.0487(4) Uani 1 1 d . . . . .
C11 C 0.66189(16) 0.31120(13) 0.67329(13) 0.0517(4) Uani 1 1 d . . . . .
C7 C 0.56704(16) 0.35985(13) 0.77001(13) 0.0481(4) Uani 1 1 d . . . . .
C1 C 0.73154(16) 0.57913(13) 0.81402(13) 0.0500(4) Uani 1 1 d . . . . .
C3 C 0.82078(17) 0.77215(14) 0.89152(14) 0.0569(5) Uani 1 1 d . . . . .
H3 H 0.878687 0.842774 0.904143 0.068 Uiso 1 1 calc R U . . .
C8 C 0.49066(16) 0.24835(13) 0.74428(13) 0.0522(4) Uani 1 1 d . . . . .
H8 H 0.433226 0.227313 0.768427 0.063 Uiso 1 1 calc R U . . .
C9 C 0.49610(17) 0.16702(13) 0.68430(14) 0.0537(4) Uani 1 1 d . . . . .
C27 C 0.75429(17) 0.34384(13) 0.63417(14) 0.0525(4) Uani 1 1 d . . . . .
C28 C 0.88084(18) 0.37403(15) 0.69843(15) 0.0588(5) Uani 1 1 d . . . . .
C13 C 0.90837(17) 0.70552(13) 0.79054(14) 0.0537(4) Uani 1 1 d . . . . .
C5 C 0.65609(16) 0.65097(13) 0.91267(13) 0.0522(4) Uani 1 1 d . . . . .
H5 H 0.601601 0.639409 0.939854 0.063 Uiso 1 1 calc R U . . .
C4 C 0.74039(17) 0.75840(13) 0.93292(14) 0.0540(4) Uani 1 1 d . . . . .
C41 C 0.55568(15) 0.44467(13) 0.83658(13) 0.0493(4) Uani 1 1 d . . . . .
C14 C 1.03429(18) 0.73393(13) 0.85482(15) 0.0570(5) Uani 1 1 d . . . . .
C40 C 0.71368(18) 0.34021(13) 0.53286(14) 0.0551(4) Uani 1 1 d . . . . .
C26 C 0.86879(19) 0.70279(15) 0.68920(15) 0.0607(5) Uani 1 1 d . . . . .
C10 C 0.58339(17) 0.20111(14) 0.64983(14) 0.0558(4) Uani 1 1 d . . . . .
H10 H 0.589359 0.148378 0.609713 0.067 Uiso 1 1 calc R U . . .
C42 C 0.42567(18) 0.44397(16) 0.78873(17) 0.0675(5) Uani 1 1 d . . . . .
H42A H 0.367252 0.371164 0.778173 0.101 Uiso 1 1 calc R U . . .
H42B H 0.409159 0.463816 0.726527 0.101 Uiso 1 1 calc R U . . .
H42C H 0.418761 0.496482 0.831374 0.101 Uiso 1 1 calc R U . . .
C19 C 1.12243(19) 0.76467(15) 0.81674(18) 0.0650(5) Uani 1 1 d . . . . .
C33 C 0.96755(19) 0.39840(17) 0.65882(17) 0.0664(5) Uani 1 1 d . . . . .
C35 C 0.8026(2) 0.36519(15) 0.49521(16) 0.0629(5) Uani 1 1 d . . . . .
C44 C 0.7418(2) 0.85433(15) 0.99814(16) 0.0646(5) Uani 1 1 d . U . . .
C21 C 0.9585(2) 0.73510(17) 0.65304(17) 0.0690(6) Uani 1 1 d . . . . .
C48 C 0.40985(19) 0.04540(14) 0.66001(16) 0.0643(5) Uani 1 1 d . . . . .
C20 C 1.0820(2) 0.76576(18) 0.71779(18) 0.0728(6) Uani 1 1 d . . . . .
H20 H 1.139725 0.787828 0.694022 0.087 Uiso 1 1 calc R U . . .
C39 C 0.5881(2) 0.31221(17) 0.46477(17) 0.0702(5) Uani 1 1 d . . . . .
H39 H 0.529116 0.296687 0.487533 0.084 Uiso 1 1 calc R U . . .
C43 C 0.5827(2) 0.41368(16) 0.93660(15) 0.0677(5) Uani 1 1 d . . . . .
H43A H 0.577994 0.467554 0.979662 0.101 Uiso 1 1 calc R U . . .
H43B H 0.663789 0.412393 0.965868 0.101 Uiso 1 1 calc R U . . .
H43C H 0.523157 0.341748 0.926700 0.101 Uiso 1 1 calc R U . . .
C34 C 0.9258(2) 0.39308(18) 0.55874(18) 0.0710(6) Uani 1 1 d . . . . .
H34 H 0.982324 0.408742 0.533464 0.085 Uiso 1 1 calc R U . . .
C15 C 1.0802(2) 0.73460(17) 0.95672(18) 0.0723(6) Uani 1 1 d . . . . .
H15 H 1.025144 0.714196 0.983172 0.087 Uiso 1 1 calc R U . . .
C36 C 0.7599(3) 0.35914(19) 0.39165(18) 0.0772(6) Uani 1 1 d . . . . .
H36 H 0.816584 0.375149 0.366520 0.093 Uiso 1 1 calc R U . . .
C25 C 0.7428(2) 0.6713(2) 0.61978(18) 0.0801(6) Uani 1 1 d . . . . .
H25 H 0.682420 0.649930 0.640922 0.096 Uiso 1 1 calc R U . . .
C29 C 0.9279(2) 0.3800(2) 0.80122(17) 0.0758(6) Uani 1 1 d . . . . .
H29 H 0.873705 0.364994 0.828795 0.091 Uiso 1 1 calc R U . . .
C18 C 1.2499(2) 0.7957(2) 0.8832(2) 0.0825(7) Uani 1 1 d . . . . .
H18 H 1.307615 0.816398 0.859308 0.099 Uiso 1 1 calc R U . . .
C38 C 0.5524(3) 0.3076(2) 0.36653(19) 0.0837(7) Uani 1 1 d . . . . .
H38 H 0.469760 0.289085 0.323337 0.100 Uiso 1 1 calc R U . . .
C37 C 0.6406(3) 0.3310(2) 0.33020(19) 0.0852(7) Uani 1 1 d . . . . .
H37 H 0.615368 0.326819 0.263129 0.102 Uiso 1 1 calc R U . . .
C32 C 1.0942(2) 0.4246(2) 0.7241(2) 0.0911(8) Uani 1 1 d . . . . .
H32 H 1.150905 0.439491 0.698974 0.109 Uiso 1 1 calc R U . . .
C17 C 1.2879(2) 0.7955(2) 0.9784(2) 0.0912(8) Uani 1 1 d . . . . .
H17 H 1.371433 0.816265 1.019991 0.109 Uiso 1 1 calc R U . . .
C22 C 0.9178(3) 0.7366(2) 0.5513(2) 0.0924(8) Uani 1 1 d . . . . .
H22 H 0.975648 0.759090 0.527645 0.111 Uiso 1 1 calc R U . . .
C16 C 1.2026(2) 0.7643(2) 1.0169(2) 0.0875(7) Uani 1 1 d . . . . .
H16 H 1.230042 0.763910 1.083427 0.105 Uiso 1 1 calc R U . . .
C47 C 0.8518(3) 0.9602(2) 1.0248(3) 0.1178(12) Uani 1 1 d . . . . .
H47A H 0.925751 0.945436 1.051418 0.177 Uiso 1 1 calc R U . . .
H47B H 0.855813 1.014626 1.073230 0.177 Uiso 1 1 calc R U . . .
H47C H 0.843713 0.987660 0.966783 0.177 Uiso 1 1 calc R U . . .
C51 C 0.4071(3) -0.0255(2) 0.5754(3) 0.1161(12) Uani 1 1 d . . . . .
H51A H 0.346596 -0.099038 0.558657 0.174 Uiso 1 1 calc R U . . .
H51B H 0.486664 -0.028852 0.594682 0.174 Uiso 1 1 calc R U . . .
H51C H 0.386287 0.006310 0.519055 0.174 Uiso 1 1 calc R U . . .
C24 C 0.7095(3) 0.6722(3) 0.5233(2) 0.1028(9) Uani 1 1 d . . . . .
H24 H 0.626533 0.649727 0.479149 0.123 Uiso 1 1 calc R U . . .
C49 C 0.2774(3) 0.0370(2) 0.6274(3) 0.1235(13) Uani 1 1 d . . . . .
H49A H 0.253060 0.070131 0.572318 0.185 Uiso 1 1 calc R U . . .
H49B H 0.272730 0.075112 0.681194 0.185 Uiso 1 1 calc R U . . .
H49C H 0.223284 -0.039646 0.608428 0.185 Uiso 1 1 calc R U . . .
C46 C 0.7534(3) 0.8248(2) 1.0967(2) 0.1119(11) Uani 1 1 d . U . . .
H46A H 0.684733 0.758330 1.084018 0.168 Uiso 1 1 calc R U . . .
H46B H 0.754031 0.884479 1.137827 0.168 Uiso 1 1 calc R U . . .
H46C H 0.828629 0.813238 1.129550 0.168 Uiso 1 1 calc R U . . .
C31 C 1.1333(3) 0.4284(3) 0.8200(2) 0.1097(10) Uani 1 1 d . . . . .
H31 H 1.216323 0.445175 0.860852 0.132 Uiso 1 1 calc R U . . .
C30 C 1.0486(3) 0.4069(3) 0.8601(2) 0.1008(9) Uani 1 1 d . . . . .
H30 H 1.076693 0.411362 0.927453 0.121 Uiso 1 1 calc R U . . .
C23 C 0.7983(3) 0.7064(3) 0.4890(2) 0.1077(10) Uani 1 1 d . . . . .
H23 H 0.773912 0.708012 0.422973 0.129 Uiso 1 1 calc R U . . .
C45 C 0.6224(3) 0.8695(3) 0.9486(3) 0.1401(16) Uani 1 1 d . . . . .
H45A H 0.614867 0.892123 0.888613 0.210 Uiso 1 1 calc R U . . .
H45B H 0.620577 0.925396 0.991879 0.210 Uiso 1 1 calc R U . . .
H45C H 0.555240 0.800785 0.933562 0.210 Uiso 1 1 calc R U . . .
C50 C 0.4487(4) 0.0010(2) 0.7503(3) 0.1441(16) Uani 1 1 d . . . . .
H50A H 0.396679 -0.075749 0.734782 0.216 Uiso 1 1 calc R U . . .
H50B H 0.441791 0.042163 0.801085 0.216 Uiso 1 1 calc R U . . .
H50C H 0.532663 0.008193 0.773011 0.216 Uiso 1 1 calc R U . . .
C52 C -0.0767(10) 0.1037(9) 0.6696(8) 0.105(3) Uani 0.469(11) 1 d D . P A 1
H52A H -0.040281 0.157853 0.731547 0.126 Uiso 0.469(11) 1 calc R U P A 1
H52B H -0.143266 0.120071 0.621941 0.126 Uiso 0.469(11) 1 calc R U P A 1
C53 C -0.1303(15) -0.0107(13) 0.6849(15) 0.143(5) Uani 0.469(11) 1 d D . P A 1
H53A H -0.063651 -0.026263 0.733261 0.172 Uiso 0.469(11) 1 calc R U P A 1
H53B H -0.164975 -0.064709 0.623163 0.172 Uiso 0.469(11) 1 calc R U P A 1
Cl2A Cl -0.2090(11) 0.0314(11) 0.7571(8) 0.245(4) Uani 0.531(11) 1 d D . P A 2
C53A C -0.1230(13) 0.0802(13) 0.7008(10) 0.188(7) Uani 0.531(11) 1 d D . P A 2
H53C H -0.173241 0.097930 0.641579 0.225 Uiso 0.531(11) 1 calc R U P A 2
H53D H -0.056352 0.149153 0.743990 0.225 Uiso 0.531(11) 1 calc R U P A 2
C52A C -0.0687(14) 0.0081(12) 0.6725(11) 0.210(11) Uani 0.531(11) 1 d D . P A 2
H52C H -0.132620 -0.058533 0.623404 0.252 Uiso 0.531(11) 1 calc R U P A 2
H52D H -0.019016 -0.013170 0.729617 0.252 Uiso 0.531(11) 1 calc R U P A 2
Cl1A Cl 0.0234(3) 0.0883(6) 0.6235(3) 0.176(2) Uani 0.531(11) 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
C12 O1 C1 119.13(12) . . ?
C1 C2 C13 122.14(14) . . ?
C3 C2 C1 118.22(15) . . ?
C3 C2 C13 119.63(14) . . ?
O1 C12 C11 115.08(14) . . ?
O1 C12 C7 123.26(14) . . ?
C7 C12 C11 121.66(15) . . ?
C1 C6 C41 122.29(14) . . ?
C5 C6 C1 117.48(14) . . ?
C5 C6 C41 120.22(14) . . ?
C12 C11 C27 121.39(14) . . ?
C10 C11 C12 118.39(15) . . ?
C10 C11 C27 120.21(14) . . ?
C12 C7 C8 117.59(15) . . ?
C12 C7 C41 122.28(14) . . ?
C8 C7 C41 120.12(14) . . ?
O1 C1 C2 115.18(14) . . ?
O1 C1 C6 123.08(14) . . ?
C6 C1 C2 121.74(15) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.61(15) . . ?
C4 C3 H3 118.7 . . ?
C7 C8 H8 118.4 . . ?
C9 C8 C7 123.14(15) . . ?
C9 C8 H8 118.4 . . ?
C8 C9 C10 117.00(15) . . ?
C8 C9 C48 120.23(16) . . ?
C10 C9 C48 122.75(15) . . ?
C28 C27 C11 119.89(16) . . ?
C40 C27 C11 119.52(17) . . ?
C40 C27 C28 120.56(16) . . ?
C27 C28 C33 119.31(18) . . ?
C27 C28 C29 123.38(17) . . ?
C29 C28 C33 117.31(19) . . ?
C14 C13 C2 119.32(17) . . ?
C26 C13 C2 120.22(17) . . ?
C26 C13 C14 120.37(16) . . ?
C6 C5 H5 118.3 . . ?
C6 C5 C4 123.34(15) . . ?
C4 C5 H5 118.3 . . ?
C3 C4 C5 116.60(15) . . ?
C3 C4 C44 123.18(15) . . ?
C5 C4 C44 120.22(16) . . ?
C6 C41 C7 109.95(13) . . ?
C6 C41 C43 108.78(14) . . ?
C7 C41 C43 108.74(14) . . ?
C42 C41 C6 109.86(14) . . ?
C42 C41 C7 109.90(14) . . ?
C42 C41 C43 109.58(16) . . ?
C13 C14 C19 119.28(18) . . ?
C13 C14 C15 123.49(17) . . ?
C15 C14 C19 117.22(19) . . ?
C27 C40 C35 118.94(18) . . ?
C27 C40 C39 123.27(17) . . ?
C39 C40 C35 117.79(18) . . ?
C13 C26 C21 119.33(19) . . ?
C13 C26 C25 123.23(18) . . ?
C25 C26 C21 117.4(2) . . ?
C11 C10 C9 122.21(15) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
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 119.30(19) . . ?
C20 C19 C18 122.0(2) . . ?
C18 C19 C14 118.6(2) . . ?
C34 C33 C28 119.36(19) . . ?
C34 C33 C32 122.09(19) . . ?
C32 C33 C28 118.5(2) . . ?
C34 C35 C40 119.82(18) . . ?
C34 C35 C36 121.72(19) . . ?
C36 C35 C40 118.5(2) . . ?
C4 C44 C46 109.02(18) . . ?
C47 C44 C4 112.25(17) . . ?
C47 C44 C46 106.0(2) . . ?
C45 C44 C4 109.54(19) . . ?
C45 C44 C47 112.2(3) . . ?
C45 C44 C46 107.7(3) . . ?
C20 C21 C26 119.4(2) . . ?
C20 C21 C22 121.8(2) . . ?
C22 C21 C26 118.8(2) . . ?
C51 C48 C9 112.25(17) . . ?
C51 C48 C49 106.3(2) . . ?
C49 C48 C9 110.00(18) . . ?
C50 C48 C9 109.25(19) . . ?
C50 C48 C51 110.5(3) . . ?
C50 C48 C49 108.5(3) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 C19 122.22(18) . . ?
C21 C20 H20 118.9 . . ?
C40 C39 H39 119.3 . . ?
C38 C39 C40 121.3(2) . . ?
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 H34 119.0 . . ?
C35 C34 C33 122.00(18) . . ?
C35 C34 H34 119.0 . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.9(2) . . ?
C16 C15 H15 119.1 . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.6(2) . . ?
C37 C36 H36 119.2 . . ?
C26 C25 H25 119.5 . . ?
C24 C25 C26 121.0(2) . . ?
C24 C25 H25 119.5 . . ?
C28 C29 H29 119.0 . . ?
C30 C29 C28 121.9(2) . . ?
C30 C29 H29 119.0 . . ?
C19 C18 H18 119.2 . . ?
C17 C18 C19 121.5(2) . . ?
C17 C18 H18 119.2 . . ?
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 119.2 . . ?
C31 C32 C33 121.7(2) . . ?
C31 C32 H32 119.2 . . ?
C18 C17 H17 119.7 . . ?
C18 C17 C16 120.6(2) . . ?
C16 C17 H17 119.7 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.4(2) . . ?
C23 C22 H22 119.3 . . ?
C15 C16 C17 120.1(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
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 119.4 . . ?
C25 C24 C23 121.1(3) . . ?
C23 C24 H24 119.4 . . ?
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 120.1(3) . . ?
C30 C31 H31 119.9 . . ?
C29 C30 C31 120.4(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
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(9) . . ?
C53 C52 H52A 108.6 . . ?
C53 C52 H52B 108.6 . . ?
Cl2 C53 H53A 108.4 . . ?
Cl2 C53 H53B 108.4 . . ?
C52 C53 Cl2 115.7(11) . . ?
C52 C53 H53A 108.4 . . ?
C52 C53 H53B 108.4 . . ?
H53A C53 H53B 107.4 . . ?
Cl2A C53A H53C 108.0 . . ?
Cl2A C53A H53D 108.0 . . ?
H53C C53A H53D 107.2 . . ?
C52A C53A Cl2A 117.4(13) . . ?
C52A C53A H53C 108.0 . . ?
C52A C53A H53D 108.0 . . ?
C53A C52A H52C 110.7 . . ?
C53A C52A H52D 110.7 . . ?
C53A C52A Cl1A 105.2(11) . . ?
H52C C52A H52D 108.8 . . ?
Cl1A C52A H52C 110.7 . . ?
Cl1A C52A H52D 110.7 . . ?
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 1.600(11) . ?
O1 C12 1.3741(19) . ?
O1 C1 1.3741(19) . ?
Cl2 C53 1.670(15) . ?
C2 C1 1.391(2) . ?
C2 C3 1.390(2) . ?
C2 C13 1.499(2) . ?
C12 C11 1.394(2) . ?
C12 C7 1.385(2) . ?
C6 C1 1.390(2) . ?
C6 C5 1.389(2) . ?
C6 C41 1.526(2) . ?
C11 C27 1.498(2) . ?
C11 C10 1.388(2) . ?
C7 C8 1.392(2) . ?
C7 C41 1.529(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.388(2) . ?
C9 C10 1.391(2) . ?
C9 C48 1.535(2) . ?
C27 C28 1.415(3) . ?
C27 C40 1.407(3) . ?
C28 C33 1.436(3) . ?
C28 C29 1.418(3) . ?
C13 C14 1.412(3) . ?
C13 C26 1.411(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.393(2) . ?
C4 C44 1.532(2) . ?
C41 C42 1.525(3) . ?
C41 C43 1.538(3) . ?
C14 C19 1.437(3) . ?
C14 C15 1.419(3) . ?
C40 C35 1.439(3) . ?
C40 C39 1.422(3) . ?
C26 C21 1.435(3) . ?
C26 C25 1.425(3) . ?
C10 H10 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C19 C20 1.385(3) . ?
C19 C18 1.429(3) . ?
C33 C34 1.384(3) . ?
C33 C32 1.428(3) . ?
C35 C34 1.383(3) . ?
C35 C36 1.432(3) . ?
C44 C47 1.512(3) . ?
C44 C46 1.540(4) . ?
C44 C45 1.498(4) . ?
C21 C20 1.385(3) . ?
C21 C22 1.426(3) . ?
C48 C51 1.513(3) . ?
C48 C49 1.532(4) . ?
C48 C50 1.493(4) . ?
C20 H20 0.9300 . ?
C39 H39 0.9300 . ?
C39 C38 1.367(3) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C34 H34 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.362(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.337(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.357(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.347(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.332(4) . ?
C38 H38 0.9300 . ?
C38 C37 1.416(4) . ?
C37 H37 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.330(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.411(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.338(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 1.405(4) . ?
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 1.419(4) . ?
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 1.517(14) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
Cl2A C53A 1.666(15) . ?
C53A H53C 0.9700 . ?
C53A H53D 0.9700 . ?
C53A C52A 1.473(16) . ?
C52A H52C 0.9700 . ?
C52A H52D 0.9700 . ?
C52A Cl1A 1.764(15) . ?
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 -178.9(11) . . . . ?
O1 C12 C11 C27 -0.2(3) . . . . ?
O1 C12 C11 C10 179.46(16) . . . . ?
O1 C12 C7 C8 -179.42(16) . . . . ?
O1 C12 C7 C41 0.0(3) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C2 C3 C4 C44 -179.60(19) . . . . ?
C2 C13 C14 C19 -173.92(15) . . . . ?
C2 C13 C14 C15 5.7(3) . . . . ?
C2 C13 C26 C21 173.12(16) . . . . ?
C2 C13 C26 C25 -5.6(3) . . . . ?
C12 O1 C1 C2 179.23(16) . . . . ?
C12 O1 C1 C6 -0.6(3) . . . . ?
C12 C11 C27 C28 72.2(2) . . . . ?
C12 C11 C27 C40 -110.1(2) . . . . ?
C12 C11 C10 C9 0.4(3) . . . . ?
C12 C7 C8 C9 -0.5(3) . . . . ?
C12 C7 C41 C6 0.5(2) . . . . ?
C12 C7 C41 C42 121.53(19) . . . . ?
C12 C7 C41 C43 -118.53(19) . . . . ?
C6 C5 C4 C3 -0.4(3) . . . . ?
C6 C5 C4 C44 179.75(18) . . . . ?
C11 C12 C7 C8 0.7(3) . . . . ?
C11 C12 C7 C41 -179.91(17) . . . . ?
C11 C27 C28 C33 176.11(16) . . . . ?
C11 C27 C28 C29 -2.8(3) . . . . ?
C11 C27 C40 C35 -176.22(14) . . . . ?
C11 C27 C40 C39 3.4(3) . . . . ?
C7 C12 C11 C27 179.66(17) . . . . ?
C7 C12 C11 C10 -0.7(3) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C7 C8 C9 C48 179.29(17) . . . . ?
C1 O1 C12 C11 179.94(16) . . . . ?
C1 O1 C12 C7 0.1(3) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C1 C2 C13 C14 -110.0(2) . . . . ?
C1 C2 C13 C26 73.4(2) . . . . ?
C1 C6 C5 C4 0.0(3) . . . . ?
C1 C6 C41 C7 -1.0(2) . . . . ?
C1 C6 C41 C42 -122.07(19) . . . . ?
C1 C6 C41 C43 117.99(19) . . . . ?
C3 C2 C1 O1 -179.93(17) . . . . ?
C3 C2 C1 C6 -0.1(3) . . . . ?
C3 C2 C13 C14 69.2(2) . . . . ?
C3 C2 C13 C26 -107.4(2) . . . . ?
C3 C4 C44 C47 -9.0(3) . . . . ?
C3 C4 C44 C46 -126.1(2) . . . . ?
C3 C4 C44 C45 116.4(3) . . . . ?
C8 C7 C41 C6 179.83(16) . . . . ?
C8 C7 C41 C42 -59.1(2) . . . . ?
C8 C7 C41 C43 60.8(2) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C8 C9 C48 C51 166.0(2) . . . . ?
C8 C9 C48 C49 47.9(3) . . . . ?
C8 C9 C48 C50 -71.0(3) . . . . ?
C27 C11 C10 C9 -179.89(18) . . . . ?
C27 C28 C33 C34 0.7(3) . . . . ?
C27 C28 C33 C32 -177.7(2) . . . . ?
C27 C28 C29 C30 178.6(2) . . . . ?
C27 C40 C35 C34 -0.5(3) . . . . ?
C27 C40 C35 C36 178.80(16) . . . . ?
C27 C40 C39 C38 -178.74(18) . . . . ?
C28 C27 C40 C35 1.4(2) . . . . ?
C28 C27 C40 C39 -178.99(16) . . . . ?
C28 C33 C34 C35 0.2(3) . . . . ?
C28 C33 C32 C31 -0.9(4) . . . . ?
C28 C29 C30 C31 -1.1(5) . . . . ?
C13 C2 C1 O1 -0.8(3) . . . . ?
C13 C2 C1 C6 179.08(18) . . . . ?
C13 C2 C3 C4 -179.52(18) . . . . ?
C13 C14 C19 C20 0.0(3) . . . . ?
C13 C14 C19 C18 178.59(17) . . . . ?
C13 C14 C15 C16 -178.88(19) . . . . ?
C13 C26 C21 C20 1.6(3) . . . . ?
C13 C26 C21 C22 -177.31(19) . . . . ?
C13 C26 C25 C24 178.7(2) . . . . ?
C5 C6 C1 O1 -179.93(17) . . . . ?
C5 C6 C1 C2 0.2(3) . . . . ?
C5 C6 C41 C7 -179.89(16) . . . . ?
C5 C6 C41 C42 59.0(2) . . . . ?
C5 C6 C41 C43 -60.9(2) . . . . ?
C5 C4 C44 C47 170.8(2) . . . . ?
C5 C4 C44 C46 53.8(3) . . . . ?
C5 C4 C44 C45 -63.8(3) . . . . ?
C41 C6 C1 O1 1.1(3) . . . . ?
C41 C6 C1 C2 -178.70(17) . . . . ?
C41 C6 C5 C4 178.99(17) . . . . ?
C41 C7 C8 C9 -179.93(17) . . . . ?
C14 C13 C26 C21 -3.4(3) . . . . ?
C14 C13 C26 C25 177.90(18) . . . . ?
C14 C19 C20 C21 -1.9(3) . . . . ?
C14 C19 C18 C17 0.6(3) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C40 C27 C28 C33 -1.5(3) . . . . ?
C40 C27 C28 C29 179.55(18) . . . . ?
C40 C35 C34 C33 -0.3(3) . . . . ?
C40 C35 C36 C37 0.0(3) . . . . ?
C40 C39 C38 C37 -0.1(3) . . . . ?
C26 C13 C14 C19 2.6(2) . . . . ?
C26 C13 C14 C15 -177.70(17) . . . . ?
C26 C21 C20 C19 1.1(3) . . . . ?
C26 C21 C22 C23 -1.5(4) . . . . ?
C26 C25 C24 C23 -1.4(5) . . . . ?
C10 C11 C27 C28 -107.4(2) . . . . ?
C10 C11 C27 C40 70.2(2) . . . . ?
C10 C9 C48 C51 -15.1(3) . . . . ?
C10 C9 C48 C49 -133.2(2) . . . . ?
C10 C9 C48 C50 107.9(3) . . . . ?
C19 C14 C15 C16 0.8(3) . . . . ?
C19 C18 C17 C16 0.2(4) . . . . ?
C33 C28 C29 C30 -0.3(4) . . . . ?
C33 C32 C31 C30 -0.5(5) . . . . ?
C35 C40 C39 C38 0.8(3) . . . . ?
C35 C36 C37 C38 0.8(4) . . . . ?
C21 C26 C25 C24 0.0(4) . . . . ?
C21 C22 C23 C24 0.0(5) . . . . ?
C48 C9 C10 C11 -179.21(18) . . . . ?
C20 C19 C18 C17 179.2(2) . . . . ?
C20 C21 C22 C23 179.7(3) . . . . ?
C39 C40 C35 C34 179.87(17) . . . . ?
C39 C40 C35 C36 -0.8(3) . . . . ?
C39 C38 C37 C36 -0.8(4) . . . . ?
C34 C33 C32 C31 -179.3(3) . . . . ?
C34 C35 C36 C37 179.3(2) . . . . ?
C15 C14 C19 C20 -179.69(17) . . . . ?
C15 C14 C19 C18 -1.1(3) . . . . ?
C36 C35 C34 C33 -179.59(19) . . . . ?
C25 C26 C21 C20 -179.7(2) . . . . ?
C25 C26 C21 C22 1.4(3) . . . . ?
C25 C24 C23 C22 1.5(5) . . . . ?
C29 C28 C33 C34 179.70(19) . . . . ?
C29 C28 C33 C32 1.3(3) . . . . ?
C18 C19 C20 C21 179.6(2) . . . . ?
C18 C17 C16 C15 -0.5(4) . . . . ?
C32 C33 C34 C35 178.5(2) . . . . ?
C32 C31 C30 C29 1.5(5) . . . . ?
C22 C21 C20 C19 179.9(2) . . . . ?
Cl2A C53A C52A Cl1A -176.1(9) . . . . ?
