#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:56:13 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/08/1570888.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_1570888
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                94.0644(12)
_cell_angle_beta                 114.2372(15)
_cell_angle_gamma                108.4420(13)
_cell_formula_units_Z            2
_cell_length_a                   12.84138(18)
_cell_length_b                   13.04491(19)
_cell_length_c                   15.1875(2)
_cell_measurement_reflns_used    16000
_cell_measurement_temperature    318.00(10)
_cell_measurement_theta_max      66.5350
_cell_measurement_theta_min      3.2390
_cell_volume                     2140.66(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      318.00(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     30.00  62.00   0.50    0.30    --   62.89-125.00  60.00   64
  2  ω     46.00  71.00   0.50    0.30    --   76.75-125.00  60.00   50
  3  ω     72.00  98.00   0.50    0.30    --   76.75-125.00  90.00   52
  4  ω     67.00  98.00   0.50    0.30    --   76.75-125.00  30.00   62
  5  ω     22.00  67.00   0.50    0.30    --   62.89-125.00 -30.00   90
  6  ω     44.00  98.00   0.50    0.30    --   76.75-125.00-180.00  108
  7  ω     45.00  98.00   0.50    0.30    --   76.75-125.00 -60.00  106
  8  ω     55.00  95.00   0.50    0.30    --   62.89  15.00 150.00   80
  9  ω     52.00 102.00   0.50    0.30    --   62.89  15.00  30.00  100
 10  ω   -101.00 -48.00   0.50    0.30    --  -81.49 125.00  30.00  106
 11  ω    -73.00 -42.00   0.50    0.30    --  -71.74 125.00 150.00   62
 12  ω    -73.00 -47.00   0.50    0.30    --  -76.43 125.00  60.00   52
 13  ω    -65.00 -39.00   0.50    0.30    --  -81.49 125.00  60.00   52
 14  ω    -75.00 -29.00   0.50    0.30    --  -71.74 125.00   0.00   92
 15  ω   -101.00 -72.00   0.50    0.30    --  -81.49 125.00  60.00   58
 16  ω    -74.00 -48.00   0.50    0.30    --  -76.43 125.00 -90.00   52
 17  ω   -102.00 -48.00   0.50    0.30    --  -81.49 125.00 -90.00  108
 18  ω   -102.00 -53.00   0.50    0.30    --  -81.49 125.00-120.00   98
 19  ω    -97.00 -34.00   0.50    0.30    --  -76.43 125.00-180.00  126
 20  ω   -101.00 -57.00   0.50    0.30    --  -81.49 125.00-180.00   88
 21  ω   -102.00 -76.00   0.50    0.30    --  -81.49 125.00-150.00   52
 22  ω    -72.00 -39.00   0.50    0.30    --  -81.49 125.00 -60.00   66
 23  ω   -102.00 -76.00   0.50    0.30    --  -81.49 125.00 -60.00   52
 24  ω   -102.00 -74.00   0.50    0.30    --  -81.49 125.00   0.00   56
 25  ω   -101.00 -76.00   0.50    0.30    --  -81.49 125.00  90.00   50
 26  ω    -77.00 -43.00   0.50    0.30    --  -81.49 125.00 120.00   68
 27  ω   -102.00 -72.00   0.50    0.30    --  -81.49 125.00 150.00   60
 28  ω   -101.00 -56.00   0.50    0.30    --  -63.72 -15.00 120.00   90
 29  ω    -95.00 -69.00   0.50    0.30    --  -71.74 -15.00  90.00   52
 30  ω   -101.00 -62.00   0.50    0.30    --  -71.74 -15.00 -90.00   78
 31  ω   -101.00 -70.00   0.50    0.30    --  -71.74 -15.00-120.00   62
 32  ω   -107.00 -56.00   0.50    0.30    --  -63.72 -15.00-180.00  102
 33  ω    -89.00 -63.00   0.50    0.30    --  -71.74 -15.00-150.00   52
 34  ω   -120.00 -77.00   0.50    0.30    --  -76.43 -15.00 -30.00   86
 35  ω   -104.00 -75.00   0.50    0.30    --  -81.49 -15.00-150.00   58
 36  ω   -123.00 -82.00   0.50    0.30    --  -81.49 -15.00   0.00   82
 37  ω   -113.00 -66.00   0.50    0.30    --  -76.43 -15.00  30.00   94
 38  ω   -125.00 -77.00   0.50    0.30    --  -81.49 -15.00  90.00   96
 39  ω   -125.00 -76.00   0.50    0.30    --  -81.49 -15.00 150.00   98
;
_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      0.0609592000
_diffrn_orient_matrix_UB_12      0.0629762000
_diffrn_orient_matrix_UB_13      -0.0592412000
_diffrn_orient_matrix_UB_21      0.0799107000
_diffrn_orient_matrix_UB_22      -0.0703387000
_diffrn_orient_matrix_UB_23      0.0170115000
_diffrn_orient_matrix_UB_31      -0.1006246000
_diffrn_orient_matrix_UB_32      -0.0864081000
_diffrn_orient_matrix_UB_33      -0.0963339000
_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  0.0221
_diffrn_reflns_av_unetI/netI     0.0152
_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            25395
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         3.281
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.643
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79075
_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    1.201
_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         0.295
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7502
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0578
_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)+(0.0970P)²+0.4640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1712
_refine_ls_wR_factor_ref         0.1764
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6448
_reflns_number_total             7502
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05533g4.cif
_cod_data_source_block           20220506-lqy318k
_cod_depositor_comments
'Adding full bibliography for 1570870--1570891.cif.'
_cod_original_cell_volume        2140.65(6)
_cod_database_code               1570888
_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   0.853
_shelx_estimated_absorpt_t_min   0.791
_reflns_odcompleteness_completeness 98.05
_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 3.861
_oxdiff_exptl_absorpt_empirical_full_min 0.335
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 0.0216(5) 0.1109(7) 0.6277(4) 0.201(3) Uani 0.519(10) 1 d D . P A 1
O1 O 0.73435(10) 0.49647(8) 0.75491(9) 0.0510(3) Uani 1 1 d . . . . .
Cl2 Cl -0.2408(6) -0.0263(5) 0.7272(6) 0.171(2) Uani 0.519(10) 1 d D . P A 1
C2 C 0.81918(14) 0.68462(12) 0.83309(12) 0.0449(4) Uani 1 1 d . . . . .
C12 C 0.65262(14) 0.38915(11) 0.73386(11) 0.0421(3) Uani 1 1 d . . . . .
C6 C 0.65026(14) 0.55998(12) 0.85519(11) 0.0416(3) Uani 1 1 d . . . . .
C11 C 0.66147(14) 0.31103(12) 0.67263(12) 0.0437(3) Uani 1 1 d . . . . .
C7 C 0.56691(14) 0.35949(12) 0.77020(11) 0.0413(3) Uani 1 1 d . . . . .
C1 C 0.73234(14) 0.57880(12) 0.81490(12) 0.0427(3) Uani 1 1 d . . . . .
C3 C 0.82225(15) 0.77216(12) 0.89318(12) 0.0483(4) Uani 1 1 d . . . . .
H3 H 0.880212 0.842889 0.905896 0.058 Uiso 1 1 calc R U . . .
C8 C 0.49008(14) 0.24795(12) 0.74390(12) 0.0441(4) Uani 1 1 d . . . . .
H8 H 0.432460 0.226875 0.767999 0.053 Uiso 1 1 calc R U . . .
C9 C 0.49508(14) 0.16662(12) 0.68357(12) 0.0451(4) Uani 1 1 d . . . . .
C27 C 0.75377(15) 0.34361(12) 0.63327(12) 0.0446(4) Uani 1 1 d . . . . .
C28 C 0.88036(15) 0.37358(13) 0.69766(13) 0.0499(4) Uani 1 1 d . . . . .
C13 C 0.90930(15) 0.70593(11) 0.79124(12) 0.0456(4) Uani 1 1 d . . . . .
C5 C 0.65730(14) 0.65057(12) 0.91420(12) 0.0443(4) Uani 1 1 d . . . . .
H5 H 0.602562 0.638876 0.941280 0.053 Uiso 1 1 calc R U . . .
C4 C 0.74188(15) 0.75800(12) 0.93504(12) 0.0459(4) Uani 1 1 d . . . . .
C41 C 0.55605(14) 0.44414(11) 0.83722(11) 0.0418(3) Uani 1 1 d . . . . .
C14 C 1.03556(15) 0.73497(12) 0.85561(13) 0.0485(4) Uani 1 1 d . . . . .
C40 C 0.71282(16) 0.33976(12) 0.53122(13) 0.0472(4) Uani 1 1 d . . . . .
C26 C 0.86875(16) 0.70308(13) 0.68922(13) 0.0513(4) Uani 1 1 d . . . . .
C10 C 0.58236(15) 0.20076(12) 0.64867(12) 0.0467(4) Uani 1 1 d . . . . .
H10 H 0.587859 0.148061 0.608031 0.056 Uiso 1 1 calc R U . . .
C42 C 0.42569(15) 0.44425(14) 0.78907(15) 0.0573(4) Uani 1 1 d . . . . .
H42A H 0.367083 0.371649 0.779138 0.086 Uiso 1 1 calc R U . . .
H42B H 0.408756 0.463704 0.726222 0.086 Uiso 1 1 calc R U . . .
H42C H 0.419295 0.497461 0.831589 0.086 Uiso 1 1 calc R U . . .
C19 C 1.12354(16) 0.76633(13) 0.81723(15) 0.0555(4) Uani 1 1 d . . . . .
C33 C 0.96717(17) 0.39754(15) 0.65810(15) 0.0575(4) Uani 1 1 d . . . . .
C35 C 0.80165(18) 0.36454(13) 0.49314(14) 0.0541(4) Uani 1 1 d . . . . .
C44 C 0.74355(17) 0.85364(13) 1.00093(13) 0.0536(4) Uani 1 1 d . . . . .
C21 C 0.95833(18) 0.73592(15) 0.65252(14) 0.0584(4) Uani 1 1 d . . . . .
C48 C 0.40833(16) 0.04495(12) 0.65888(13) 0.0535(4) Uani 1 1 d . . . . .
C20 C 1.08248(18) 0.76730(15) 0.71756(15) 0.0619(5) Uani 1 1 d . . . . .
H20 H 1.140056 0.789710 0.693542 0.074 Uiso 1 1 calc R U . . .
C39 C 0.58681(18) 0.31182(15) 0.46253(14) 0.0600(4) Uani 1 1 d . . . . .
H39 H 0.527897 0.296795 0.485501 0.072 Uiso 1 1 calc R U . . .
C43 C 0.58296(19) 0.41191(14) 0.93781(13) 0.0571(4) Uani 1 1 d . . . . .
H43A H 0.576358 0.464647 0.980598 0.086 Uiso 1 1 calc R U . . .
H43B H 0.664900 0.411884 0.968033 0.086 Uiso 1 1 calc R U . . .
H43C H 0.524356 0.339127 0.927391 0.086 Uiso 1 1 calc R U . . .
C34 C 0.92540(18) 0.39223(15) 0.55728(15) 0.0606(5) Uani 1 1 d . . . . .
H34 H 0.982065 0.407692 0.532006 0.073 Uiso 1 1 calc R U . . .
C15 C 1.08248(18) 0.73596(15) 0.95869(15) 0.0616(5) Uani 1 1 d . . . . .
H15 H 1.027666 0.715279 0.985508 0.074 Uiso 1 1 calc R U . . .
C36 C 0.7586(2) 0.35793(16) 0.38916(16) 0.0667(5) Uani 1 1 d . . . . .
H36 H 0.815198 0.373527 0.363823 0.080 Uiso 1 1 calc R U . . .
C25 C 0.74233(19) 0.67128(18) 0.61945(15) 0.0673(5) Uani 1 1 d . . . . .
H25 H 0.682172 0.649462 0.640920 0.081 Uiso 1 1 calc R U . . .
C29 C 0.92769(18) 0.37929(17) 0.80156(15) 0.0645(5) Uani 1 1 d . . . . .
H29 H 0.873581 0.364610 0.829321 0.077 Uiso 1 1 calc R U . . .
C18 C 1.25160(19) 0.79803(17) 0.88384(19) 0.0710(6) Uani 1 1 d . . . . .
H18 H 1.309164 0.819043 0.859685 0.085 Uiso 1 1 calc R U . . .
C38 C 0.5505(2) 0.30658(18) 0.36391(16) 0.0722(5) Uani 1 1 d . . . . .
H38 H 0.467490 0.287702 0.320497 0.087 Uiso 1 1 calc R U . . .
C37 C 0.6387(2) 0.32980(18) 0.32728(16) 0.0734(6) Uani 1 1 d . . . . .
H37 H 0.613167 0.325484 0.259811 0.088 Uiso 1 1 calc R U . . .
C32 C 1.09436(19) 0.4233(2) 0.72342(19) 0.0780(6) Uani 1 1 d . . . . .
H32 H 1.150978 0.437889 0.698113 0.094 Uiso 1 1 calc R U . . .
C17 C 1.2906(2) 0.79812(19) 0.9806(2) 0.0775(6) Uani 1 1 d . . . . .
H17 H 1.374413 0.819296 1.022471 0.093 Uiso 1 1 calc R U . . .
C22 C 0.9168(2) 0.7373(2) 0.55034(17) 0.0778(6) Uani 1 1 d . . . . .
H22 H 0.974496 0.760000 0.526457 0.093 Uiso 1 1 calc R U . . .
C16 C 1.2052(2) 0.76634(18) 1.01878(18) 0.0746(6) Uani 1 1 d . . . . .
H16 H 1.232977 0.766132 1.085749 0.089 Uiso 1 1 calc R U . . .
C47 C 0.8532(3) 0.96078(16) 1.0264(2) 0.0940(8) Uani 1 1 d . . . . .
H47A H 0.928306 0.947617 1.056412 0.141 Uiso 1 1 calc R U . . .
H47B H 0.854554 1.016704 1.071911 0.141 Uiso 1 1 calc R U . . .
H47C H 0.846031 0.985597 0.966888 0.141 Uiso 1 1 calc R U . . .
C51 C 0.4070(3) -0.02663(17) 0.5746(2) 0.0896(8) Uani 1 1 d . . . . .
H51A H 0.346436 -0.100228 0.557851 0.134 Uiso 1 1 calc R U . . .
H51B H 0.486944 -0.030003 0.595087 0.134 Uiso 1 1 calc R U . . .
H51C H 0.386681 0.005159 0.517677 0.134 Uiso 1 1 calc R U . . .
C24 C 0.7079(2) 0.6721(2) 0.52261(17) 0.0870(7) Uani 1 1 d . . . . .
H24 H 0.624619 0.649531 0.478446 0.104 Uiso 1 1 calc R U . . .
C49 C 0.2756(2) 0.03667(19) 0.6264(2) 0.0971(9) Uani 1 1 d . . . . .
H49A H 0.250593 0.069484 0.570514 0.146 Uiso 1 1 calc R U . . .
H49B H 0.271398 0.075354 0.680237 0.146 Uiso 1 1 calc R U . . .
H49C H 0.221744 -0.040015 0.608091 0.146 Uiso 1 1 calc R U . . .
C46 C 0.7559(3) 0.82429(19) 1.09966(17) 0.0889(7) Uani 1 1 d . . . . .
H46A H 0.686007 0.759098 1.087486 0.133 Uiso 1 1 calc R U . . .
H46B H 0.759261 0.885087 1.141651 0.133 Uiso 1 1 calc R U . . .
H46C H 0.830172 0.810299 1.131727 0.133 Uiso 1 1 calc R U . . .
C31 C 1.1337(2) 0.4270(2) 0.8207(2) 0.0918(8) Uani 1 1 d . . . . .
H31 H 1.216864 0.443676 0.861936 0.110 Uiso 1 1 calc R U . . .
C30 C 1.0493(2) 0.4055(2) 0.86082(18) 0.0848(7) Uani 1 1 d . . . . .
H30 H 1.077623 0.409483 0.928487 0.102 Uiso 1 1 calc R U . . .
C23 C 0.7968(3) 0.7069(2) 0.48769(18) 0.0904(7) Uani 1 1 d . . . . .
H23 H 0.772069 0.708626 0.421220 0.109 Uiso 1 1 calc R U . . .
C45 C 0.6235(3) 0.8701(2) 0.9502(2) 0.1124(11) Uani 1 1 d . . . . .
H45A H 0.616222 0.892425 0.889690 0.169 Uiso 1 1 calc R U . . .
H45B H 0.622014 0.926603 0.993162 0.169 Uiso 1 1 calc R U . . .
H45C H 0.555862 0.801691 0.935282 0.169 Uiso 1 1 calc R U . . .
C50 C 0.4486(3) -0.00070(19) 0.7500(2) 0.1089(10) Uani 1 1 d . . . . .
H50A H 0.398194 -0.078190 0.733868 0.163 Uiso 1 1 calc R U . . .
H50B H 0.439824 0.038591 0.800738 0.163 Uiso 1 1 calc R U . . .
H50C H 0.533411 0.008359 0.773435 0.163 Uiso 1 1 calc R U . . .
C52 C -0.0791(7) 0.1018(6) 0.6683(6) 0.090(2) Uani 0.519(10) 1 d D . P A 1
H52A H -0.040569 0.159347 0.728548 0.108 Uiso 0.519(10) 1 calc R U P A 1
H52B H -0.146514 0.116956 0.619423 0.108 Uiso 0.519(10) 1 calc R U P A 1
C53 C -0.1324(10) -0.0091(9) 0.6903(9) 0.112(3) Uani 0.519(10) 1 d D . P A 1
H53A H -0.064736 -0.022065 0.741114 0.134 Uiso 0.519(10) 1 calc R U P A 1
H53B H -0.166425 -0.066480 0.630778 0.134 Uiso 0.519(10) 1 calc R U P A 1
Cl2A Cl -0.2132(9) 0.0316(9) 0.7569(7) 0.199(3) Uani 0.481(10) 1 d D . P A 2
C53A C -0.1253(11) 0.0826(10) 0.7016(8) 0.155(5) Uani 0.481(10) 1 d D . P A 2
H53C H -0.173823 0.104053 0.643450 0.187 Uiso 0.481(10) 1 calc R U P A 2
H53D H -0.056629 0.149434 0.746785 0.187 Uiso 0.481(10) 1 calc R U P A 2
C52A C -0.0754(12) 0.0078(10) 0.6707(9) 0.150(6) Uani 0.481(10) 1 d D . P A 2
H52C H -0.141839 -0.056575 0.620136 0.180 Uiso 0.481(10) 1 calc R U P A 2
H52D H -0.028492 -0.017286 0.726903 0.180 Uiso 0.481(10) 1 calc R U P A 2
Cl1A Cl 0.0211(3) 0.0853(6) 0.6231(3) 0.1515(18) Uani 0.481(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 119.10(11) . . ?
C1 C2 C13 122.13(13) . . ?
C3 C2 C1 118.29(14) . . ?
C3 C2 C13 119.57(13) . . ?
O1 C12 C11 115.15(12) . . ?
O1 C12 C7 123.13(13) . . ?
C7 C12 C11 121.71(13) . . ?
C1 C6 C41 122.06(12) . . ?
C5 C6 C1 117.60(13) . . ?
C5 C6 C41 120.33(13) . . ?
C12 C11 C27 121.48(13) . . ?
C10 C11 C12 118.40(13) . . ?
C10 C11 C27 120.13(13) . . ?
C12 C7 C8 117.46(13) . . ?
C12 C7 C41 122.30(12) . . ?
C8 C7 C41 120.24(13) . . ?
O1 C1 C2 115.17(13) . . ?
O1 C1 C6 123.30(12) . . ?
C6 C1 C2 121.53(13) . . ?
C2 C3 H3 118.7 . . ?
C2 C3 C4 122.52(13) . . ?
C4 C3 H3 118.7 . . ?
C7 C8 H8 118.3 . . ?
C9 C8 C7 123.31(14) . . ?
C9 C8 H8 118.3 . . ?
C8 C9 C10 117.00(13) . . ?
C8 C9 C48 120.31(14) . . ?
C10 C9 C48 122.69(13) . . ?
C28 C27 C11 119.91(14) . . ?
C40 C27 C11 119.58(14) . . ?
C40 C27 C28 120.46(14) . . ?
C27 C28 C33 119.50(16) . . ?
C27 C28 C29 123.19(15) . . ?
C29 C28 C33 117.29(16) . . ?
C14 C13 C2 119.36(15) . . ?
C14 C13 C26 120.44(14) . . ?
C26 C13 C2 120.10(15) . . ?
C6 C5 H5 118.3 . . ?
C6 C5 C4 123.50(14) . . ?
C4 C5 H5 118.3 . . ?
C3 C4 C44 123.19(13) . . ?
C5 C4 C3 116.55(13) . . ?
C5 C4 C44 120.26(14) . . ?
C6 C41 C43 108.75(12) . . ?
C7 C41 C6 110.10(11) . . ?
C7 C41 C42 109.81(13) . . ?
C7 C41 C43 108.76(13) . . ?
C42 C41 C6 109.88(12) . . ?
C42 C41 C43 109.52(14) . . ?
C13 C14 C19 119.38(16) . . ?
C13 C14 C15 123.44(15) . . ?
C15 C14 C19 117.19(16) . . ?
C27 C40 C35 119.09(16) . . ?
C27 C40 C39 123.31(15) . . ?
C39 C40 C35 117.60(16) . . ?
C13 C26 C21 119.25(16) . . ?
C13 C26 C25 123.44(15) . . ?
C25 C26 C21 117.29(17) . . ?
C11 C10 C9 122.12(14) . . ?
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 119.34(16) . . ?
C20 C19 C18 121.88(17) . . ?
C18 C19 C14 118.77(18) . . ?
C34 C33 C28 119.42(17) . . ?
C34 C33 C32 121.63(17) . . ?
C32 C33 C28 118.93(18) . . ?
C34 C35 C40 119.63(16) . . ?
C34 C35 C36 121.82(17) . . ?
C36 C35 C40 118.55(18) . . ?
C47 C44 C4 112.17(15) . . ?
C47 C44 C46 106.49(18) . . ?
C46 C44 C4 109.48(15) . . ?
C45 C44 C4 109.28(16) . . ?
C45 C44 C47 111.0(2) . . ?
C45 C44 C46 108.3(2) . . ?
C20 C21 C26 119.41(17) . . ?
C20 C21 C22 121.82(17) . . ?
C22 C21 C26 118.76(18) . . ?
C51 C48 C9 112.33(14) . . ?
C51 C48 C49 107.06(18) . . ?
C49 C48 C9 110.29(15) . . ?
C50 C48 C9 109.04(16) . . ?
C50 C48 C51 109.3(2) . . ?
C50 C48 C49 108.8(2) . . ?
C19 C20 C21 122.10(16) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C40 C39 H39 119.2 . . ?
C38 C39 C40 121.55(18) . . ?
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(15) . . ?
C35 C34 H34 119.1 . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.71(18) . . ?
C16 C15 H15 119.1 . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.60(19) . . ?
C37 C36 H36 119.2 . . ?
C26 C25 H25 119.3 . . ?
C24 C25 C26 121.38(19) . . ?
C24 C25 H25 119.3 . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.68(18) . . ?
C30 C29 H29 119.2 . . ?
C19 C18 H18 119.3 . . ?
C17 C18 C19 121.42(19) . . ?
C17 C18 H18 119.3 . . ?
C39 C38 H38 119.9 . . ?
C39 C38 C37 120.2(2) . . ?
C37 C38 H38 119.9 . . ?
C36 C37 C38 120.46(19) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C33 C32 H32 119.4 . . ?
C31 C32 C33 121.19(19) . . ?
C31 C32 H32 119.4 . . ?
C18 C17 H17 119.8 . . ?
C18 C17 C16 120.3(2) . . ?
C16 C17 H17 119.8 . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.7(2) . . ?
C23 C22 H22 119.2 . . ?
C15 C16 C17 120.6(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 119.5 . . ?
C25 C24 C23 120.9(2) . . ?
C23 C24 H24 119.5 . . ?
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 120.4(2) . . ?
C30 C31 H31 119.8 . . ?
C29 C30 C31 120.5(2) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C22 C23 C24 119.9(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 115.5(7) . . ?
C53 C52 H52A 108.4 . . ?
C53 C52 H52B 108.4 . . ?
Cl2 C53 H53A 107.8 . . ?
Cl2 C53 H53B 107.8 . . ?
C52 C53 Cl2 118.1(8) . . ?
C52 C53 H53A 107.8 . . ?
C52 C53 H53B 107.8 . . ?
H53A C53 H53B 107.1 . . ?
Cl2A C53A H53C 108.2 . . ?
Cl2A C53A H53D 108.2 . . ?
H53C C53A H53D 107.4 . . ?
C52A C53A Cl2A 116.2(11) . . ?
C52A C53A H53C 108.2 . . ?
C52A C53A H53D 108.2 . . ?
C53A C52A H52C 110.4 . . ?
C53A C52A H52D 110.4 . . ?
C53A C52A Cl1A 106.5(10) . . ?
H52C C52A H52D 108.6 . . ?
Cl1A C52A H52C 110.4 . . ?
Cl1A C52A H52D 110.4 . . ?
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 1.623(8) . ?
O1 C12 1.3767(17) . ?
O1 C1 1.3720(17) . ?
Cl2 C53 1.662(10) . ?
C2 C1 1.394(2) . ?
C2 C3 1.390(2) . ?
C2 C13 1.499(2) . ?
C12 C11 1.394(2) . ?
C12 C7 1.387(2) . ?
C6 C1 1.390(2) . ?
C6 C5 1.387(2) . ?
C6 C41 1.5282(19) . ?
C11 C27 1.497(2) . ?
C11 C10 1.390(2) . ?
C7 C8 1.391(2) . ?
C7 C41 1.526(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.387(2) . ?
C9 C10 1.393(2) . ?
C9 C48 1.535(2) . ?
C27 C28 1.411(2) . ?
C27 C40 1.409(2) . ?
C28 C33 1.434(2) . ?
C28 C29 1.426(3) . ?
C13 C14 1.409(2) . ?
C13 C26 1.411(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.391(2) . ?
C4 C44 1.532(2) . ?
C41 C42 1.528(2) . ?
C41 C43 1.543(2) . ?
C14 C19 1.437(2) . ?
C14 C15 1.425(3) . ?
C40 C35 1.440(2) . ?
C40 C39 1.424(3) . ?
C26 C21 1.437(2) . ?
C26 C25 1.425(3) . ?
C10 H10 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C19 C20 1.386(3) . ?
C19 C18 1.429(3) . ?
C33 C34 1.387(3) . ?
C33 C32 1.428(3) . ?
C35 C34 1.386(3) . ?
C35 C36 1.428(3) . ?
C44 C47 1.522(3) . ?
C44 C46 1.531(3) . ?
C44 C45 1.508(3) . ?
C21 C20 1.386(3) . ?
C21 C22 1.423(3) . ?
C48 C51 1.521(3) . ?
C48 C49 1.531(3) . ?
C48 C50 1.503(3) . ?
C20 H20 0.9300 . ?
C39 H39 0.9300 . ?
C39 C38 1.363(3) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C34 H34 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.358(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.339(3) . ?
C25 H25 0.9300 . ?
C25 C24 1.353(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.353(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.343(3) . ?
C38 H38 0.9300 . ?
C38 C37 1.418(3) . ?
C37 H37 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.343(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.407(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.339(3) . ?
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 1.412(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 1.413(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 1.518(11) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
Cl2A C53A 1.674(14) . ?
C53A H53C 0.9700 . ?
C53A H53D 0.9700 . ?
C53A C52A 1.469(14) . ?
C52A H52C 0.9700 . ?
C52A H52D 0.9700 . ?
C52A Cl1A 1.768(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 -177.2(7) . . . . ?
O1 C12 C11 C27 -0.2(2) . . . . ?
O1 C12 C11 C10 179.60(14) . . . . ?
O1 C12 C7 C8 -179.58(14) . . . . ?
O1 C12 C7 C41 0.0(2) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C2 C3 C4 C44 -179.65(16) . . . . ?
C2 C13 C14 C19 -173.75(13) . . . . ?
C2 C13 C14 C15 5.8(2) . . . . ?
C2 C13 C26 C21 173.04(14) . . . . ?
C2 C13 C26 C25 -5.6(2) . . . . ?
C12 O1 C1 C2 179.31(14) . . . . ?
C12 O1 C1 C6 -0.8(2) . . . . ?
C12 C11 C27 C28 71.8(2) . . . . ?
C12 C11 C27 C40 -110.74(17) . . . . ?
C12 C11 C10 C9 0.2(3) . . . . ?
C12 C7 C8 C9 -0.3(2) . . . . ?
C12 C7 C41 C6 0.3(2) . . . . ?
C12 C7 C41 C42 121.42(16) . . . . ?
C12 C7 C41 C43 -118.75(16) . . . . ?
C6 C5 C4 C3 0.0(3) . . . . ?
C6 C5 C4 C44 179.95(15) . . . . ?
C11 C12 C7 C8 0.5(2) . . . . ?
C11 C12 C7 C41 -179.93(14) . . . . ?
C11 C27 C28 C33 175.89(14) . . . . ?
C11 C27 C28 C29 -2.7(2) . . . . ?
C11 C27 C40 C35 -176.14(13) . . . . ?
C11 C27 C40 C39 3.5(2) . . . . ?
C7 C12 C11 C27 179.72(15) . . . . ?
C7 C12 C11 C10 -0.5(2) . . . . ?
C7 C8 C9 C10 0.0(2) . . . . ?
C7 C8 C9 C48 179.21(15) . . . . ?
C1 O1 C12 C11 -179.84(14) . . . . ?
C1 O1 C12 C7 0.3(2) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C1 C2 C13 C14 -110.70(17) . . . . ?
C1 C2 C13 C26 72.9(2) . . . . ?
C1 C6 C5 C4 -0.3(2) . . . . ?
C1 C6 C41 C7 -0.9(2) . . . . ?
C1 C6 C41 C42 -121.92(17) . . . . ?
C1 C6 C41 C43 118.22(17) . . . . ?
C3 C2 C1 O1 179.89(15) . . . . ?
C3 C2 C1 C6 0.0(2) . . . . ?
C3 C2 C13 C14 68.4(2) . . . . ?
C3 C2 C13 C26 -107.95(18) . . . . ?
C3 C4 C44 C47 -7.9(3) . . . . ?
C3 C4 C44 C46 -125.9(2) . . . . ?
C3 C4 C44 C45 115.6(2) . . . . ?
C8 C7 C41 C6 179.84(14) . . . . ?
C8 C7 C41 C42 -59.06(19) . . . . ?
C8 C7 C41 C43 60.77(19) . . . . ?
C8 C9 C10 C11 0.0(2) . . . . ?
C8 C9 C48 C51 167.09(18) . . . . ?
C8 C9 C48 C49 47.7(2) . . . . ?
C8 C9 C48 C50 -71.6(2) . . . . ?
C27 C11 C10 C9 180.00(15) . . . . ?
C27 C28 C33 C34 0.8(2) . . . . ?
C27 C28 C33 C32 -177.47(17) . . . . ?
C27 C28 C29 C30 178.25(19) . . . . ?
C27 C40 C35 C34 -0.3(2) . . . . ?
C27 C40 C35 C36 178.62(14) . . . . ?
C27 C40 C39 C38 -178.51(16) . . . . ?
C28 C27 C40 C35 1.3(2) . . . . ?
C28 C27 C40 C39 -179.03(14) . . . . ?
C28 C33 C34 C35 0.1(3) . . . . ?
C28 C33 C32 C31 -0.9(3) . . . . ?
C28 C29 C30 C31 -0.8(4) . . . . ?
C13 C2 C1 O1 -1.0(2) . . . . ?
C13 C2 C1 C6 179.20(15) . . . . ?
C13 C2 C3 C4 -179.50(16) . . . . ?
C13 C14 C19 C20 -0.1(2) . . . . ?
C13 C14 C19 C18 178.59(15) . . . . ?
C13 C14 C15 C16 -178.83(17) . . . . ?
C13 C26 C21 C20 1.5(2) . . . . ?
C13 C26 C21 C22 -177.30(16) . . . . ?
C13 C26 C25 C24 178.52(19) . . . . ?
C5 C6 C1 O1 -179.60(15) . . . . ?
C5 C6 C1 C2 0.2(2) . . . . ?
C5 C6 C41 C7 179.96(14) . . . . ?
C5 C6 C41 C42 58.89(19) . . . . ?
C5 C6 C41 C43 -60.97(19) . . . . ?
C5 C4 C44 C47 172.14(19) . . . . ?
C5 C4 C44 C46 54.2(2) . . . . ?
C5 C4 C44 C45 -64.3(2) . . . . ?
C41 C6 C1 O1 1.2(2) . . . . ?
C41 C6 C1 C2 -178.98(14) . . . . ?
C41 C6 C5 C4 178.97(15) . . . . ?
C41 C7 C8 C9 -179.84(15) . . . . ?
C14 C13 C26 C21 -3.3(2) . . . . ?
C14 C13 C26 C25 178.05(16) . . . . ?
C14 C19 C20 C21 -1.8(3) . . . . ?
C14 C19 C18 C17 0.5(3) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C40 C27 C28 C33 -1.5(2) . . . . ?
C40 C27 C28 C29 179.85(15) . . . . ?
C40 C35 C34 C33 -0.4(3) . . . . ?
C40 C35 C36 C37 0.2(3) . . . . ?
C40 C39 C38 C37 -0.4(3) . . . . ?
C26 C13 C14 C19 2.6(2) . . . . ?
C26 C13 C14 C15 -177.84(15) . . . . ?
C26 C21 C20 C19 1.1(3) . . . . ?
C26 C21 C22 C23 -1.3(3) . . . . ?
C26 C25 C24 C23 -1.3(4) . . . . ?
C10 C11 C27 C28 -107.96(18) . . . . ?
C10 C11 C27 C40 69.5(2) . . . . ?
C10 C9 C48 C51 -13.8(3) . . . . ?
C10 C9 C48 C49 -133.1(2) . . . . ?
C10 C9 C48 C50 107.5(2) . . . . ?
C19 C14 C15 C16 0.7(3) . . . . ?
C19 C18 C17 C16 0.2(3) . . . . ?
C33 C28 C29 C30 -0.4(3) . . . . ?
C33 C32 C31 C30 -0.2(4) . . . . ?
C35 C40 C39 C38 1.2(2) . . . . ?
C35 C36 C37 C38 0.6(3) . . . . ?
C21 C26 C25 C24 -0.1(3) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C48 C9 C10 C11 -179.15(15) . . . . ?
C20 C19 C18 C17 179.16(19) . . . . ?
C20 C21 C22 C23 179.9(2) . . . . ?
C39 C40 C35 C34 179.96(15) . . . . ?
C39 C40 C35 C36 -1.1(2) . . . . ?
C39 C38 C37 C36 -0.5(3) . . . . ?
C34 C33 C32 C31 -179.2(2) . . . . ?
C34 C35 C36 C37 179.17(18) . . . . ?
C15 C14 C19 C20 -179.62(15) . . . . ?
C15 C14 C19 C18 -1.0(2) . . . . ?
C36 C35 C34 C33 -179.30(17) . . . . ?
C25 C26 C21 C20 -179.83(17) . . . . ?
C25 C26 C21 C22 1.4(3) . . . . ?
C25 C24 C23 C22 1.4(4) . . . . ?
C29 C28 C33 C34 179.51(17) . . . . ?
C29 C28 C33 C32 1.2(3) . . . . ?
C18 C19 C20 C21 179.56(17) . . . . ?
C18 C17 C16 C15 -0.5(3) . . . . ?
C32 C33 C34 C35 178.37(18) . . . . ?
C32 C31 C30 C29 1.1(4) . . . . ?
C22 C21 C20 C19 179.85(18) . . . . ?
Cl2A C53A C52A Cl1A -176.1(7) . . . . ?
