#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:56:13 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/08/1570890.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_1570890
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                94.2229(11)
_cell_angle_beta                 114.1173(14)
_cell_angle_gamma                108.4838(12)
_cell_formula_units_Z            2
_cell_length_a                   12.85566(17)
_cell_length_b                   13.06940(17)
_cell_length_c                   15.2213(2)
_cell_measurement_reflns_used    15393
_cell_measurement_temperature    333.00(10)
_cell_measurement_theta_max      66.5180
_cell_measurement_theta_min      3.2470
_cell_volume                     2151.92(6)
_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      333.00(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 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     71.00  98.00   0.50    0.30    --   76.75-125.00  30.00   54
  2  ω     43.00  69.00   0.50    0.30    --   76.75-125.00  60.00   52
  3  ω     31.00  77.00   0.50    0.30    --   72.93-125.00 120.00   92
  4  ω     52.00  98.00   0.50    0.30    --   76.75-125.00 -60.00   92
  5  ω     25.00  57.00   0.50    0.30    --   62.89-125.00-120.00   64
  6  ω     44.00  98.00   0.50    0.30    --   76.75-125.00-180.00  108
  7  ω    -70.00 -21.00   0.50    0.30    --  -63.72 125.00 -90.00   98
  8  ω    -97.00 -35.00   0.50    0.30    --  -76.43 125.00-180.00  124
  9  ω    -72.00 -41.00   0.50    0.30    --  -76.43 125.00-120.00   62
 10  ω   -102.00 -67.00   0.50    0.30    --  -81.49 125.00 -90.00   70
 11  ω    -97.00 -50.00   0.50    0.30    --  -76.43 125.00   0.00   94
 12  ω    -67.00 -39.00   0.50    0.30    --  -81.49 125.00   0.00   56
 13  ω   -102.00 -77.00   0.50    0.30    --  -81.49 125.00  30.00   50
 14  ω   -102.00 -77.00   0.50    0.30    --  -81.49 125.00  90.00   50
 15  ω   -102.00 -54.00   0.50    0.30    --  -81.49 125.00 150.00   96
 16  ω    -71.00 -34.00   0.50    0.30    --  -76.43 125.00 120.00   74
 17  ω   -102.00 -77.00   0.50    0.30    --  -81.49 125.00   0.00   50
 18  ω   -101.00 -41.00   0.50    0.30    --  -81.49 125.00  60.00  120
 19  ω   -102.00 -53.00   0.50    0.30    --  -81.49 125.00 120.00   98
 20  ω   -102.00 -40.00   0.50    0.30    --  -81.49 125.00 -60.00  124
 21  ω    -70.00 -45.00   0.50    0.30    --  -81.49 125.00-120.00   50
 22  ω   -101.00 -47.00   0.50    0.30    --  -81.49 125.00-180.00  108
 23  ω   -102.00 -76.00   0.50    0.30    --  -81.49 125.00-150.00   52
 24  ω   -102.00 -73.00   0.50    0.30    --  -81.49 125.00-120.00   58
 25  ω   -100.00 -54.00   0.50    0.30    --  -63.72 -15.00  90.00   92
 26  ω    -92.00 -58.00   0.50    0.30    --  -63.72 -15.00  30.00   68
 27  ω   -100.00 -55.00   0.50    0.30    --  -63.72 -15.00 -30.00   90
 28  ω   -120.00 -84.00   0.50    0.30    --  -76.43 -15.00 -60.00   72
 29  ω    -91.00 -63.00   0.50    0.30    --  -71.74 -15.00 -60.00   56
 30  ω   -103.00 -66.00   0.50    0.30    --  -63.72 -15.00-120.00   74
 31  ω   -102.00 -55.00   0.50    0.30    --  -63.72 -15.00-180.00   94
 32  ω   -117.00 -75.00   0.50    0.30    --  -81.49 -15.00-150.00   84
 33  ω   -114.00 -62.00   0.50    0.30    --  -71.74 -15.00-120.00  104
 34  ω   -124.00 -76.00   0.50    0.30    --  -81.49 -15.00   0.00   96
 35  ω   -104.00 -67.00   0.50    0.30    --  -76.43 -15.00  30.00   74
 36  ω   -119.00 -86.00   0.50    0.30    --  -81.49 -15.00  90.00   66
 37  ω   -123.00 -79.00   0.50    0.30    --  -81.49 -15.00 150.00   88
;
_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      0.0622024000
_diffrn_orient_matrix_UB_12      0.0614603000
_diffrn_orient_matrix_UB_13      -0.0589063000
_diffrn_orient_matrix_UB_21      0.0786876000
_diffrn_orient_matrix_UB_22      -0.0712254000
_diffrn_orient_matrix_UB_23      0.0178635000
_diffrn_orient_matrix_UB_31      -0.1005563000
_diffrn_orient_matrix_UB_32      -0.0865883000
_diffrn_orient_matrix_UB_33      -0.0960446000
_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  0.0282
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_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       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24876
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         3.273
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.634
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62446
_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    1.194
_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         0.323
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7472
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0632
_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)+(0.1193P)²+0.4168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1961
_refine_ls_wR_factor_ref         0.2037
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6266
_reflns_number_total             7472
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05533g4.cif
_cod_data_source_block           20220506-lqy333k
_cod_depositor_comments
'Adding full bibliography for 1570870--1570891.cif.'
_cod_original_cell_volume        2151.93(6)
_cod_database_code               1570890
_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 97.09
_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 4.943
_oxdiff_exptl_absorpt_empirical_full_min 0.326
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 0.0234(7) 0.1148(8) 0.6304(5) 0.227(4) Uani 0.499(10) 1 d D . P A 1
O1 O 0.73433(11) 0.49652(9) 0.75497(9) 0.0548(3) Uani 1 1 d . . . . .
Cl2 Cl -0.2398(6) -0.0274(6) 0.7252(7) 0.184(2) Uani 0.499(10) 1 d D . P A 1
C2 C 0.81887(16) 0.68480(13) 0.83258(13) 0.0482(4) Uani 1 1 d . . . . .
C12 C 0.65256(15) 0.38916(12) 0.73391(12) 0.0452(4) Uani 1 1 d . . . . .
C6 C 0.64984(15) 0.56024(12) 0.85456(12) 0.0442(4) Uani 1 1 d . . . . .
C11 C 0.66196(16) 0.31119(13) 0.67314(13) 0.0471(4) Uani 1 1 d . . . . .
C7 C 0.56705(15) 0.35965(12) 0.77015(12) 0.0441(4) Uani 1 1 d . . . . .
C1 C 0.73172(15) 0.57873(12) 0.81433(12) 0.0458(4) Uani 1 1 d . . . . .
C3 C 0.82145(17) 0.77210(13) 0.89233(13) 0.0518(4) Uani 1 1 d . . . . .
H3 H 0.879192 0.842828 0.904913 0.062 Uiso 1 1 calc R U . . .
C8 C 0.49010(15) 0.24807(13) 0.74398(12) 0.0478(4) Uani 1 1 d . . . . .
H8 H 0.432260 0.227064 0.767779 0.057 Uiso 1 1 calc R U . . .
C9 C 0.49578(16) 0.16686(13) 0.68403(13) 0.0490(4) Uani 1 1 d . . . . .
C27 C 0.75412(16) 0.34378(12) 0.63387(13) 0.0482(4) Uani 1 1 d . . . . .
C28 C 0.88073(17) 0.37383(14) 0.69808(14) 0.0535(4) Uani 1 1 d . . . . .
C13 C 0.90888(16) 0.70567(12) 0.79091(13) 0.0492(4) Uani 1 1 d . . . . .
C5 C 0.65654(15) 0.65062(13) 0.91343(12) 0.0474(4) Uani 1 1 d . . . . .
H5 H 0.601856 0.638997 0.940486 0.057 Uiso 1 1 calc R U . . .
C4 C 0.74139(16) 0.75817(13) 0.93406(13) 0.0497(4) Uani 1 1 d . . . . .
C41 C 0.55583(15) 0.44430(12) 0.83678(12) 0.0445(4) Uani 1 1 d . . . . .
C14 C 1.03494(17) 0.73438(13) 0.85517(14) 0.0522(4) Uani 1 1 d . . . . .
C40 C 0.71339(17) 0.33992(13) 0.53198(14) 0.0505(4) Uani 1 1 d . . . . .
C26 C 0.86876(18) 0.70283(14) 0.68907(14) 0.0553(5) Uani 1 1 d . . . . .
C10 C 0.58264(16) 0.20074(13) 0.64917(13) 0.0506(4) Uani 1 1 d . . . . .
H10 H 0.588031 0.148004 0.608532 0.061 Uiso 1 1 calc R U . . .
C42 C 0.42587(17) 0.44411(15) 0.78897(16) 0.0614(5) Uani 1 1 d . . . . .
H42A H 0.367415 0.371630 0.779333 0.092 Uiso 1 1 calc R U . . .
H42B H 0.408805 0.463062 0.726153 0.092 Uiso 1 1 calc R U . . .
H42C H 0.419546 0.497511 0.831309 0.092 Uiso 1 1 calc R U . . .
C19 C 1.12296(18) 0.76564(15) 0.81708(16) 0.0594(5) Uani 1 1 d . . . . .
C33 C 0.96737(18) 0.39807(16) 0.65844(16) 0.0616(5) Uani 1 1 d . . . . .
C35 C 0.8023(2) 0.36482(14) 0.49423(15) 0.0576(5) Uani 1 1 d . . . . .
C44 C 0.74254(18) 0.85366(14) 0.99972(15) 0.0577(5) Uani 1 1 d . . . . .
C21 C 0.9583(2) 0.73551(16) 0.65276(16) 0.0628(5) Uani 1 1 d . . . . .
C48 C 0.40886(18) 0.04516(13) 0.65942(15) 0.0582(5) Uani 1 1 d . . . . .
C20 C 1.0821(2) 0.76656(17) 0.71751(17) 0.0666(5) Uani 1 1 d . . . . .
H20 H 1.139719 0.788696 0.693551 0.080 Uiso 1 1 calc R U . . .
C39 C 0.5876(2) 0.31190(16) 0.46357(16) 0.0641(5) Uani 1 1 d . . . . .
H39 H 0.528728 0.296735 0.486518 0.077 Uiso 1 1 calc R U . . .
C43 C 0.5830(2) 0.41277(15) 0.93739(14) 0.0613(5) Uani 1 1 d . . . . .
H43A H 0.577046 0.465980 0.980206 0.092 Uiso 1 1 calc R U . . .
H43B H 0.664597 0.412395 0.967219 0.092 Uiso 1 1 calc R U . . .
H43C H 0.524135 0.340324 0.927287 0.092 Uiso 1 1 calc R U . . .
C34 C 0.9255(2) 0.39263(17) 0.55777(16) 0.0646(5) Uani 1 1 d . . . . .
H34 H 0.981958 0.408165 0.532417 0.078 Uiso 1 1 calc R U . . .
C15 C 1.0815(2) 0.73537(16) 0.95793(17) 0.0665(5) Uani 1 1 d . . . . .
H15 H 1.026673 0.715092 0.984720 0.080 Uiso 1 1 calc R U . . .
C36 C 0.7592(3) 0.35834(18) 0.39029(17) 0.0712(6) Uani 1 1 d . . . . .
H36 H 0.815740 0.373945 0.364980 0.085 Uiso 1 1 calc R U . . .
C25 C 0.7427(2) 0.6714(2) 0.61959(17) 0.0722(6) Uani 1 1 d . . . . .
H25 H 0.682428 0.649843 0.640880 0.087 Uiso 1 1 calc R U . . .
C29 C 0.9277(2) 0.37971(19) 0.80142(16) 0.0686(5) Uani 1 1 d . . . . .
H29 H 0.873580 0.365125 0.829104 0.082 Uiso 1 1 calc R U . . .
C18 C 1.2508(2) 0.79697(19) 0.8834(2) 0.0763(6) Uani 1 1 d . . . . .
H18 H 1.308438 0.817712 0.859400 0.092 Uiso 1 1 calc R U . . .
C38 C 0.5513(2) 0.3068(2) 0.36513(17) 0.0771(6) Uani 1 1 d . . . . .
H38 H 0.468450 0.287709 0.321855 0.092 Uiso 1 1 calc R U . . .
C37 C 0.6395(3) 0.33038(19) 0.32863(18) 0.0781(6) Uani 1 1 d . . . . .
H37 H 0.614165 0.326426 0.261403 0.094 Uiso 1 1 calc R U . . .
C32 C 1.0945(2) 0.4237(2) 0.7237(2) 0.0843(7) Uani 1 1 d . . . . .
H32 H 1.151142 0.437953 0.698440 0.101 Uiso 1 1 calc R U . . .
C17 C 1.2891(2) 0.7970(2) 0.9798(2) 0.0832(7) Uani 1 1 d . . . . .
H17 H 1.372776 0.818174 1.021776 0.100 Uiso 1 1 calc R U . . .
C22 C 0.9174(3) 0.7369(2) 0.55076(19) 0.0840(7) Uani 1 1 d . . . . .
H22 H 0.975164 0.759460 0.527038 0.101 Uiso 1 1 calc R U . . .
C16 C 1.2040(2) 0.7652(2) 1.01769(19) 0.0801(6) Uani 1 1 d . . . . .
H16 H 1.231588 0.764603 1.084373 0.096 Uiso 1 1 calc R U . . .
C47 C 0.8531(3) 0.96053(18) 1.0260(2) 0.1041(10) Uani 1 1 d . . . . .
H47A H 0.927439 0.946291 1.053840 0.156 Uiso 1 1 calc R U . . .
H47B H 0.856160 1.015644 1.073285 0.156 Uiso 1 1 calc R U . . .
H47C H 0.845207 0.986933 0.967241 0.156 Uiso 1 1 calc R U . . .
C51 C 0.4074(3) -0.02625(19) 0.5750(2) 0.1001(9) Uani 1 1 d . . . . .
H51A H 0.345132 -0.099166 0.556767 0.150 Uiso 1 1 calc R U . . .
H51B H 0.486457 -0.031418 0.595894 0.150 Uiso 1 1 calc R U . . .
H51C H 0.389617 0.006779 0.519035 0.150 Uiso 1 1 calc R U . . .
C24 C 0.7090(3) 0.6722(3) 0.52297(19) 0.0940(8) Uani 1 1 d . . . . .
H24 H 0.625906 0.649797 0.478832 0.113 Uiso 1 1 calc R U . . .
C49 C 0.2766(2) 0.0369(2) 0.6267(3) 0.1089(11) Uani 1 1 d . . . . .
H49A H 0.252483 0.070729 0.571640 0.163 Uiso 1 1 calc R U . . .
H49B H 0.271767 0.074658 0.680589 0.163 Uiso 1 1 calc R U . . .
H49C H 0.222402 -0.039697 0.607202 0.163 Uiso 1 1 calc R U . . .
C46 C 0.7552(3) 0.8246(2) 1.0983(2) 0.0984(9) Uani 1 1 d . . . . .
H46A H 0.685212 0.759744 1.086360 0.148 Uiso 1 1 calc R U . . .
H46B H 0.759252 0.885606 1.140510 0.148 Uiso 1 1 calc R U . . .
H46C H 0.829138 0.810315 1.129875 0.148 Uiso 1 1 calc R U . . .
C31 C 1.1334(2) 0.4276(3) 0.8204(2) 0.0993(9) Uani 1 1 d . . . . .
H31 H 1.216551 0.444694 0.861482 0.119 Uiso 1 1 calc R U . . .
C30 C 1.0491(2) 0.4060(3) 0.8605(2) 0.0916(8) Uani 1 1 d . . . . .
H30 H 1.077341 0.409890 0.927944 0.110 Uiso 1 1 calc R U . . .
C23 C 0.7975(3) 0.7064(3) 0.4883(2) 0.0984(9) Uani 1 1 d . . . . .
H23 H 0.772809 0.707769 0.421936 0.118 Uiso 1 1 calc R U . . .
C45 C 0.6233(3) 0.8700(3) 0.9493(3) 0.1239(13) Uani 1 1 d . . . . .
H45A H 0.617379 0.894562 0.890178 0.186 Uiso 1 1 calc R U . . .
H45B H 0.620715 0.924884 0.993134 0.186 Uiso 1 1 calc R U . . .
H45C H 0.555506 0.801152 0.932522 0.186 Uiso 1 1 calc R U . . .
C50 C 0.4485(4) 0.0002(2) 0.7500(2) 0.1220(13) Uani 1 1 d . . . . .
H50A H 0.398013 -0.077144 0.733981 0.183 Uiso 1 1 calc R U . . .
H50B H 0.439593 0.039782 0.800479 0.183 Uiso 1 1 calc R U . . .
H50C H 0.533166 0.009270 0.773533 0.183 Uiso 1 1 calc R U . . .
C52 C -0.0780(8) 0.1026(7) 0.6693(6) 0.096(3) Uani 0.499(10) 1 d D . P A 1
H52A H -0.040903 0.158834 0.730060 0.115 Uiso 0.499(10) 1 calc R U P A 1
H52B H -0.145230 0.117690 0.620653 0.115 Uiso 0.499(10) 1 calc R U P A 1
C53 C -0.1310(13) -0.0098(11) 0.6887(12) 0.125(4) Uani 0.499(10) 1 d D . P A 1
H53A H -0.063687 -0.023366 0.738923 0.150 Uiso 0.499(10) 1 calc R U P A 1
H53B H -0.164756 -0.065968 0.628539 0.150 Uiso 0.499(10) 1 calc R U P A 1
Cl2A Cl -0.2114(10) 0.0325(10) 0.7573(8) 0.219(3) Uani 0.501(10) 1 d D . P A 2
C53A C -0.1252(11) 0.0804(12) 0.7017(9) 0.168(6) Uani 0.501(10) 1 d D . P A 2
H53C H -0.174586 0.100489 0.643356 0.201 Uiso 0.501(10) 1 calc R U P A 2
H53D H -0.057499 0.148211 0.745947 0.201 Uiso 0.501(10) 1 calc R U P A 2
C52A C -0.0724(14) 0.0086(11) 0.6707(10) 0.181(9) Uani 0.501(10) 1 d D . P A 2
H52C H -0.137637 -0.056683 0.620613 0.217 Uiso 0.501(10) 1 calc R U P A 2
H52D H -0.024176 -0.015280 0.726861 0.217 Uiso 0.501(10) 1 calc R U P A 2
Cl1A Cl 0.0219(3) 0.0863(6) 0.6227(3) 0.162(2) Uani 0.501(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 119.04(12) . . ?
C1 C2 C13 122.03(14) . . ?
C3 C2 C1 118.10(15) . . ?
C3 C2 C13 119.86(14) . . ?
O1 C12 C11 115.04(14) . . ?
O1 C12 C7 123.11(14) . . ?
C7 C12 C11 121.85(14) . . ?
C1 C6 C41 121.93(14) . . ?
C5 C6 C1 117.87(14) . . ?
C5 C6 C41 120.20(14) . . ?
C12 C11 C27 121.55(14) . . ?
C12 C11 C10 118.23(15) . . ?
C10 C11 C27 120.22(14) . . ?
C12 C7 C8 117.55(14) . . ?
C12 C7 C41 122.35(13) . . ?
C8 C7 C41 120.10(14) . . ?
O1 C1 C2 115.06(14) . . ?
O1 C1 C6 123.49(13) . . ?
C6 C1 C2 121.46(14) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 C2 122.73(14) . . ?
C4 C3 H3 118.6 . . ?
C7 C8 H8 118.5 . . ?
C9 C8 C7 123.03(15) . . ?
C9 C8 H8 118.5 . . ?
C8 C9 C10 117.22(14) . . ?
C8 C9 C48 120.04(15) . . ?
C10 C9 C48 122.74(15) . . ?
C28 C27 C11 119.94(15) . . ?
C40 C27 C11 119.65(16) . . ?
C40 C27 C28 120.36(15) . . ?
C27 C28 C33 119.44(17) . . ?
C27 C28 C29 123.09(16) . . ?
C29 C28 C33 117.46(18) . . ?
C14 C13 C2 119.35(16) . . ?
C14 C13 C26 120.37(15) . . ?
C26 C13 C2 120.17(16) . . ?
C6 C5 H5 118.4 . . ?
C6 C5 C4 123.17(15) . . ?
C4 C5 H5 118.4 . . ?
C3 C4 C5 116.67(15) . . ?
C3 C4 C44 123.41(14) . . ?
C5 C4 C44 119.91(15) . . ?
C6 C41 C43 108.65(13) . . ?
C7 C41 C6 110.09(12) . . ?
C7 C41 C43 108.75(14) . . ?
C42 C41 C6 109.82(14) . . ?
C42 C41 C7 109.98(14) . . ?
C42 C41 C43 109.53(15) . . ?
C13 C14 C19 119.39(17) . . ?
C13 C14 C15 123.43(17) . . ?
C15 C14 C19 117.18(18) . . ?
C27 C40 C35 119.03(17) . . ?
C27 C40 C39 123.23(16) . . ?
C39 C40 C35 117.75(17) . . ?
C13 C26 C21 119.26(18) . . ?
C13 C26 C25 123.33(17) . . ?
C25 C26 C21 117.39(18) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 C11 122.12(15) . . ?
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(18) . . ?
C20 C19 C18 121.81(19) . . ?
C18 C19 C14 118.9(2) . . ?
C34 C33 C28 119.41(18) . . ?
C34 C33 C32 121.80(19) . . ?
C32 C33 C28 118.76(19) . . ?
C34 C35 C40 119.87(17) . . ?
C34 C35 C36 121.74(18) . . ?
C36 C35 C40 118.4(2) . . ?
C47 C44 C4 111.91(16) . . ?
C47 C44 C46 105.9(2) . . ?
C46 C44 C4 109.41(16) . . ?
C45 C44 C4 109.52(18) . . ?
C45 C44 C47 111.4(2) . . ?
C45 C44 C46 108.5(2) . . ?
C20 C21 C26 119.53(19) . . ?
C20 C21 C22 121.61(19) . . ?
C22 C21 C26 118.9(2) . . ?
C51 C48 C9 112.13(16) . . ?
C51 C48 C49 106.8(2) . . ?
C49 C48 C9 110.25(17) . . ?
C50 C48 C9 109.03(17) . . ?
C50 C48 C51 109.7(2) . . ?
C50 C48 C49 108.8(3) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 122.04(17) . . ?
C21 C20 H20 119.0 . . ?
C40 C39 H39 119.2 . . ?
C38 C39 C40 121.6(2) . . ?
C38 C39 H39 119.2 . . ?
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 119.1 . . ?
C35 C34 C33 121.88(17) . . ?
C35 C34 H34 119.1 . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.6(2) . . ?
C16 C15 H15 119.2 . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.7(2) . . ?
C37 C36 H36 119.2 . . ?
C26 C25 H25 119.4 . . ?
C24 C25 C26 121.1(2) . . ?
C24 C25 H25 119.4 . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.6(2) . . ?
C30 C29 H29 119.2 . . ?
C19 C18 H18 119.4 . . ?
C17 C18 C19 121.2(2) . . ?
C17 C18 H18 119.4 . . ?
C39 C38 H38 119.9 . . ?
C39 C38 C37 120.2(2) . . ?
C37 C38 H38 119.9 . . ?
C36 C37 C38 120.4(2) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C33 C32 H32 119.4 . . ?
C31 C32 C33 121.2(2) . . ?
C31 C32 H32 119.4 . . ?
C18 C17 H17 119.7 . . ?
C18 C17 C16 120.5(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 120.7(2) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
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 121.2(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 119.8 . . ?
C32 C31 C30 120.5(2) . . ?
C30 C31 H31 119.8 . . ?
C29 C30 C31 120.5(2) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C22 C23 C24 120.0(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 108.4 . . ?
Cl1 C52 H52B 108.4 . . ?
H52A C52 H52B 107.5 . . ?
C53 C52 Cl1 115.4(8) . . ?
C53 C52 H52A 108.4 . . ?
C53 C52 H52B 108.4 . . ?
Cl2 C53 H53A 108.1 . . ?
Cl2 C53 H53B 108.1 . . ?
C52 C53 Cl2 116.9(9) . . ?
C52 C53 H53A 108.1 . . ?
C52 C53 H53B 108.1 . . ?
H53A C53 H53B 107.3 . . ?
Cl2A C53A H53C 107.6 . . ?
Cl2A C53A H53D 107.6 . . ?
H53C C53A H53D 107.1 . . ?
C52A C53A Cl2A 118.8(12) . . ?
C52A C53A H53C 107.6 . . ?
C52A C53A H53D 107.6 . . ?
C53A C52A H52C 110.2 . . ?
C53A C52A H52D 110.2 . . ?
C53A C52A Cl1A 107.5(11) . . ?
H52C C52A H52D 108.5 . . ?
Cl1A C52A H52C 110.2 . . ?
Cl1A C52A H52D 110.2 . . ?
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 1.608(9) . ?
O1 C12 1.3783(18) . ?
O1 C1 1.3699(19) . ?
Cl2 C53 1.664(12) . ?
C2 C1 1.399(2) . ?
C2 C3 1.389(2) . ?
C2 C13 1.497(2) . ?
C12 C11 1.393(2) . ?
C12 C7 1.385(2) . ?
C6 C1 1.389(2) . ?
C6 C5 1.386(2) . ?
C6 C41 1.530(2) . ?
C11 C27 1.496(2) . ?
C11 C10 1.394(2) . ?
C7 C8 1.393(2) . ?
C7 C41 1.526(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.388(2) . ?
C9 C10 1.389(2) . ?
C9 C48 1.537(2) . ?
C27 C28 1.413(3) . ?
C27 C40 1.411(3) . ?
C28 C33 1.435(2) . ?
C28 C29 1.422(3) . ?
C13 C14 1.410(3) . ?
C13 C26 1.413(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.395(2) . ?
C4 C44 1.533(2) . ?
C41 C42 1.525(3) . ?
C41 C43 1.544(2) . ?
C14 C19 1.436(2) . ?
C14 C15 1.425(3) . ?
C40 C35 1.439(2) . ?
C40 C39 1.423(3) . ?
C26 C21 1.434(2) . ?
C26 C25 1.424(3) . ?
C10 H10 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C19 C20 1.389(3) . ?
C19 C18 1.430(3) . ?
C33 C34 1.389(3) . ?
C33 C32 1.431(3) . ?
C35 C34 1.381(3) . ?
C35 C36 1.432(3) . ?
C44 C47 1.525(3) . ?
C44 C46 1.532(3) . ?
C44 C45 1.502(4) . ?
C21 C20 1.386(3) . ?
C21 C22 1.425(3) . ?
C48 C51 1.522(3) . ?
C48 C49 1.528(3) . ?
C48 C50 1.496(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 1.339(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.355(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.353(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.344(4) . ?
C38 H38 0.9300 . ?
C38 C37 1.417(4) . ?
C37 H37 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.338(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.402(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.340(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 1.414(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 1.518(13) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
Cl2A C53A 1.654(15) . ?
C53A H53C 0.9700 . ?
C53A H53D 0.9700 . ?
C53A C52A 1.471(15) . ?
C52A H52C 0.9700 . ?
C52A H52D 0.9700 . ?
C52A Cl1A 1.758(14) . ?
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 -177.9(9) . . . . ?
O1 C12 C11 C27 -0.5(3) . . . . ?
O1 C12 C11 C10 179.62(15) . . . . ?
O1 C12 C7 C8 -179.55(16) . . . . ?
O1 C12 C7 C41 0.2(3) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C2 C3 C4 C44 -179.68(18) . . . . ?
C2 C13 C14 C19 -173.56(14) . . . . ?
C2 C13 C14 C15 5.8(2) . . . . ?
C2 C13 C26 C21 172.86(15) . . . . ?
C2 C13 C26 C25 -5.6(3) . . . . ?
C12 O1 C1 C2 179.32(15) . . . . ?
C12 O1 C1 C6 -0.5(3) . . . . ?
C12 C11 C27 C28 72.2(2) . . . . ?
C12 C11 C27 C40 -110.34(19) . . . . ?
C12 C11 C10 C9 -0.1(3) . . . . ?
C12 C7 C8 C9 0.0(3) . . . . ?
C12 C7 C41 C6 0.3(2) . . . . ?
C12 C7 C41 C42 121.40(18) . . . . ?
C12 C7 C41 C43 -118.66(18) . . . . ?
C6 C5 C4 C3 0.0(3) . . . . ?
C6 C5 C4 C44 179.85(17) . . . . ?
C11 C12 C7 C8 0.3(3) . . . . ?
C11 C12 C7 C41 -179.99(16) . . . . ?
C11 C27 C28 C33 176.05(15) . . . . ?
C11 C27 C28 C29 -2.9(3) . . . . ?
C11 C27 C40 C35 -176.17(14) . . . . ?
C11 C27 C40 C39 3.5(2) . . . . ?
C7 C12 C11 C27 179.69(16) . . . . ?
C7 C12 C11 C10 -0.2(3) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C7 C8 C9 C48 179.23(16) . . . . ?
C1 O1 C12 C11 -179.95(15) . . . . ?
C1 O1 C12 C7 -0.1(3) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C1 C2 C13 C14 -110.46(19) . . . . ?
C1 C2 C13 C26 73.2(2) . . . . ?
C1 C6 C5 C4 -0.2(3) . . . . ?
C1 C6 C41 C7 -0.8(2) . . . . ?
C1 C6 C41 C42 -122.06(18) . . . . ?
C1 C6 C41 C43 118.16(18) . . . . ?
C3 C2 C1 O1 -179.93(16) . . . . ?
C3 C2 C1 C6 -0.1(3) . . . . ?
C3 C2 C13 C14 68.7(2) . . . . ?
C3 C2 C13 C26 -107.6(2) . . . . ?
C3 C4 C44 C47 -8.6(3) . . . . ?
C3 C4 C44 C46 -125.7(2) . . . . ?
C3 C4 C44 C45 115.4(3) . . . . ?
C8 C7 C41 C6 180.00(15) . . . . ?
C8 C7 C41 C42 -58.9(2) . . . . ?
C8 C7 C41 C43 61.1(2) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C8 C9 C48 C51 166.6(2) . . . . ?
C8 C9 C48 C49 47.8(3) . . . . ?
C8 C9 C48 C50 -71.7(3) . . . . ?
C27 C11 C10 C9 179.97(17) . . . . ?
C27 C28 C33 C34 0.6(3) . . . . ?
C27 C28 C33 C32 -177.36(19) . . . . ?
C27 C28 C29 C30 178.3(2) . . . . ?
C27 C40 C35 C34 -0.4(2) . . . . ?
C27 C40 C35 C36 178.74(15) . . . . ?
C27 C40 C39 C38 -178.60(17) . . . . ?
C28 C27 C40 C35 1.2(2) . . . . ?
C28 C27 C40 C39 -179.07(15) . . . . ?
C28 C33 C34 C35 0.2(3) . . . . ?
C28 C33 C32 C31 -1.4(4) . . . . ?
C28 C29 C30 C31 -0.6(4) . . . . ?
C13 C2 C1 O1 -0.7(3) . . . . ?
C13 C2 C1 C6 179.10(17) . . . . ?
C13 C2 C3 C4 -179.35(17) . . . . ?
C13 C14 C19 C20 -0.3(2) . . . . ?
C13 C14 C19 C18 178.62(16) . . . . ?
C13 C14 C15 C16 -178.97(18) . . . . ?
C13 C26 C21 C20 1.6(3) . . . . ?
C13 C26 C21 C22 -177.36(18) . . . . ?
C13 C26 C25 C24 178.6(2) . . . . ?
C5 C6 C1 O1 -179.93(16) . . . . ?
C5 C6 C1 C2 0.3(3) . . . . ?
C5 C6 C41 C7 -179.87(15) . . . . ?
C5 C6 C41 C42 58.9(2) . . . . ?
C5 C6 C41 C43 -60.9(2) . . . . ?
C5 C4 C44 C47 171.5(2) . . . . ?
C5 C4 C44 C46 54.4(3) . . . . ?
C5 C4 C44 C45 -64.4(3) . . . . ?
C41 C6 C1 O1 1.0(3) . . . . ?
C41 C6 C1 C2 -178.79(16) . . . . ?
C41 C6 C5 C4 178.87(16) . . . . ?
C41 C7 C8 C9 -179.75(16) . . . . ?
C14 C13 C26 C21 -3.5(2) . . . . ?
C14 C13 C26 C25 178.05(17) . . . . ?
C14 C19 C20 C21 -1.6(3) . . . . ?
C14 C19 C18 C17 0.3(3) . . . . ?
C14 C15 C16 C17 0.4(3) . . . . ?
C40 C27 C28 C33 -1.4(2) . . . . ?
C40 C27 C28 C29 179.73(17) . . . . ?
C40 C35 C34 C33 -0.3(3) . . . . ?
C40 C35 C36 C37 0.3(3) . . . . ?
C40 C39 C38 C37 -0.5(3) . . . . ?
C26 C13 C14 C19 2.8(2) . . . . ?
C26 C13 C14 C15 -177.84(16) . . . . ?
C26 C21 C20 C19 1.0(3) . . . . ?
C26 C21 C22 C23 -1.3(4) . . . . ?
C26 C25 C24 C23 -1.3(4) . . . . ?
C10 C11 C27 C28 -107.87(19) . . . . ?
C10 C11 C27 C40 69.6(2) . . . . ?
C10 C9 C48 C51 -13.9(3) . . . . ?
C10 C9 C48 C49 -132.7(2) . . . . ?
C10 C9 C48 C50 107.8(3) . . . . ?
C19 C14 C15 C16 0.4(3) . . . . ?
C19 C18 C17 C16 0.5(4) . . . . ?
C33 C28 C29 C30 -0.7(3) . . . . ?
C33 C32 C31 C30 0.2(5) . . . . ?
C35 C40 C39 C38 1.1(3) . . . . ?
C35 C36 C37 C38 0.4(3) . . . . ?
C21 C26 C25 C24 0.1(3) . . . . ?
C21 C22 C23 C24 0.1(5) . . . . ?
C48 C9 C10 C11 -179.15(17) . . . . ?
C20 C19 C18 C17 179.2(2) . . . . ?
C20 C21 C22 C23 179.7(2) . . . . ?
C39 C40 C35 C34 179.90(16) . . . . ?
C39 C40 C35 C36 -1.0(2) . . . . ?
C39 C38 C37 C36 -0.3(3) . . . . ?
C34 C33 C32 C31 -179.3(3) . . . . ?
C34 C35 C36 C37 179.39(19) . . . . ?
C15 C14 C19 C20 -179.65(17) . . . . ?
C15 C14 C19 C18 -0.8(3) . . . . ?
C36 C35 C34 C33 -179.45(18) . . . . ?
C25 C26 C21 C20 -179.82(19) . . . . ?
C25 C26 C21 C22 1.2(3) . . . . ?
C25 C24 C23 C22 1.2(5) . . . . ?
C29 C28 C33 C34 179.59(18) . . . . ?
C29 C28 C33 C32 1.6(3) . . . . ?
C18 C19 C20 C21 179.52(19) . . . . ?
C18 C17 C16 C15 -0.9(4) . . . . ?
C32 C33 C34 C35 178.1(2) . . . . ?
C32 C31 C30 C29 0.8(5) . . . . ?
C22 C21 C20 C19 179.9(2) . . . . ?
Cl2A C53A C52A Cl1A -176.0(8) . . . . ?
