#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:56:13 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/08/1570887.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_1570887
loop_
_publ_author_name
'Liao, Qiuyan'
'Li, Aisen'
'Huang, Arui'
'Wang, Jiaqiang'
'Chang, Kai'
'Li, Hehua'
'Yao, Pengfei'
'Zhong, Cheng'
'Xie, Peidong'
'Wang, Jinfeng'
'Li, Zhen'
'Li, Qianqian'
_publ_section_title
;
 Controllable π-π coupling of intramolecular dimer models in
 aggregated states.
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              4364
_journal_page_last               4373
_journal_paper_doi               10.1039/d3sc05533g
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C2 H4 Cl2, C51 H46 O'
_chemical_formula_sum            'C53 H50 Cl2 O'
_chemical_formula_weight         773.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-05-31
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-06-20 deposited with the CCDC.	2024-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                93.8330(10)
_cell_angle_beta                 114.4340(10)
_cell_angle_gamma                108.3690(10)
_cell_formula_units_Z            2
_cell_length_a                   12.8218(2)
_cell_length_b                   13.0029(2)
_cell_length_c                   15.1355(2)
_cell_measurement_reflns_used    17127
_cell_measurement_temperature    288.00(10)
_cell_measurement_theta_max      66.5350
_cell_measurement_theta_min      3.2770
_cell_volume                     2122.79(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)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      288.00(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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     31.00  94.00   0.50    0.40    --   72.93-125.00 -30.00  126
  2  ω     47.00  98.00   0.50    0.40    --   76.75-125.00 -90.00  102
  3  ω     29.00  59.00   0.50    0.40    --   62.89-125.00-150.00   60
  4  ω     31.00  57.00   0.50    0.40    --   72.93-125.00  60.00   52
  5  ω     54.00  98.00   0.50    0.40    --   76.75-125.00  60.00   88
  6  ω     35.00  98.00   0.50    0.40    --   76.75-125.00 120.00  126
  7  ω     35.00  76.00   0.50    0.40    --   76.75-125.00 150.00   82
  8  ω     57.00  97.00   0.50    0.40    --   76.75-125.00-150.00   80
  9  ω    -69.00 -28.00   0.50    0.40    --  -63.72 125.00 -90.00   82
 10  ω    -72.00 -36.00   0.50    0.40    --  -76.43 125.00-150.00   72
 11  ω   -102.00 -76.00   0.50    0.40    --  -81.49 125.00-180.00   52
 12  ω   -102.00 -63.00   0.50    0.40    --  -81.49 125.00-120.00   78
 13  ω   -102.00 -44.00   0.50    0.40    --  -81.49 125.00   0.00  116
 14  ω   -102.00 -59.00   0.50    0.40    --  -81.49 125.00 -90.00   86
 15  ω    -69.00 -44.00   0.50    0.40    --  -81.49 125.00  60.00   50
 16  ω    -56.00 -31.00   0.50    0.40    --  -71.74 125.00 150.00   50
 17  ω   -102.00 -43.00   0.50    0.40    --  -81.49 125.00 150.00  118
 18  ω   -102.00 -77.00   0.50    0.40    --  -81.49 125.00 120.00   50
 19  ω   -102.00 -76.00   0.50    0.40    --  -81.49 125.00  60.00   52
 20  ω   -102.00 -76.00   0.50    0.40    --  -81.49 125.00  30.00   52
 21  ω   -101.00 -44.00   0.50    0.40    --  -81.49 125.00  90.00  114
 22  ω   -102.00 -43.00   0.50    0.40    --  -81.49 125.00 -60.00  118
 23  ω    -70.00 -45.00   0.50    0.40    --  -81.49 125.00-180.00   50
 24  ω   -102.00 -77.00   0.50    0.40    --  -81.49 125.00-150.00   50
 25  ω   -123.00 -80.00   0.50    0.40    --  -81.49 -15.00-180.00   86
 26  ω    -83.00 -54.00   0.50    0.40    --  -63.72 -15.00-150.00   58
 27  ω   -101.00 -68.00   0.50    0.40    --  -63.72 -15.00 -60.00   66
 28  ω    -99.00 -63.00   0.50    0.40    --  -63.72 -15.00 -30.00   72
 29  ω    -97.00 -57.00   0.50    0.40    --  -63.72 -15.00   0.00   80
 30  ω   -104.00 -56.00   0.50    0.40    --  -63.72 -15.00  60.00   96
 31  ω   -108.00 -74.00   0.50    0.40    --  -76.43 -15.00 120.00   68
 32  ω   -114.00 -75.00   0.50    0.40    --  -71.74 -15.00 150.00   78
 33  ω   -111.00 -74.00   0.50    0.40    --  -71.74 -15.00  90.00   74
 34  ω   -124.00 -73.00   0.50    0.40    --  -81.49 -15.00  30.00  102
 35  ω   -125.00 -91.00   0.50    0.40    --  -81.49 -15.00 -60.00   68
 36  ω   -119.00 -69.00   0.50    0.40    --  -76.43 -15.00-120.00  100
 37  ω   -115.00 -85.00   0.50    0.40    --  -71.74 -15.00-150.00   60
;
_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      0.0463399000
_diffrn_orient_matrix_UB_12      0.0746303000
_diffrn_orient_matrix_UB_13      -0.0614265000
_diffrn_orient_matrix_UB_21      0.0889413000
_diffrn_orient_matrix_UB_22      -0.0591219000
_diffrn_orient_matrix_UB_23      0.0062615000
_diffrn_orient_matrix_UB_31      -0.1012450000
_diffrn_orient_matrix_UB_32      -0.0858851000
_diffrn_orient_matrix_UB_33      -0.0968151000
_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  0.0242
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_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       -17
_diffrn_reflns_number            24572
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.597
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         3.294
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.656
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72322
_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    1.211
_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         0.514
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         7435
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0653
_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)+(0.1069P)²+0.8116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1942
_refine_ls_wR_factor_ref         0.1982
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6625
_reflns_number_total             7435
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05533g4.cif
_cod_data_source_block           20220506-lqy288k
_cod_depositor_comments
'Adding full bibliography for 1570870--1570891.cif.'
_cod_database_code               1570887
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.852
_shelx_estimated_absorpt_t_min   0.789
_reflns_odcompleteness_completeness 98.04
_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
 C53-Cl2
 1.78 with sigma of 0.02
 C52-Cl1
 1.78 with sigma of 0.02
 C52-C53
 1.54 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C53(H53A,H53B)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C3(H3), C10(H10), C29(H29), C34(H34), C20(H20), C25(H25),
 C32(H32), C39(H39), C15(H15), C22(H22), C31(H31), C30(H30), C36(H36), C23(H23),
  C24(H24), C18(H18), C16(H16), C17(H17), C37(H37), C38(H38)
3.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C42(H42A,H42B,H42C), C47(H47A,H47B,H47C), C51(H51A,H51B,
 H51C), C45(H45A,H45B,H45C), C50(H50A,H50B,H50C), C46(H46A,H46B,H46C), C49(H49A,
 H49B,H49C)
;
_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 3.656
_oxdiff_exptl_absorpt_empirical_full_min 0.389
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 0.97955(10) 0.90478(14) 0.37640(8) 0.1417(5) Uani 1 1 d D . . . .
O32 O 0.26540(12) 0.50375(10) 0.24497(10) 0.0431(3) Uani 1 1 d . . . . .
Cl2 Cl 1.23441(15) 1.00348(19) 0.25936(14) 0.1905(9) Uani 1 1 d D . . . .
C6 C 0.34912(16) 0.44046(14) 0.14392(13) 0.0353(4) Uani 1 1 d . . . . .
C8 C 0.51045(16) 0.75270(14) 0.25625(13) 0.0375(4) Uani 1 1 d . . . . .
H8 H 0.567795 0.773976 0.231786 0.045 Uiso 1 1 calc R U . . .
C5 C 0.34167(17) 0.34978(14) 0.08413(13) 0.0378(4) Uani 1 1 d . . . . .
H5 H 0.396101 0.361599 0.056645 0.045 Uiso 1 1 calc R U . . .
C1 C 0.26719(16) 0.42136(14) 0.18431(13) 0.0360(4) Uani 1 1 d . . . . .
C2 C 0.17966(17) 0.31537(14) 0.16597(14) 0.0382(4) Uani 1 1 d . . . . .
C11 C 0.33896(17) 0.68917(14) 0.32805(14) 0.0370(4) Uani 1 1 d . . . . .
C7 C 0.43324(16) 0.64090(14) 0.22972(13) 0.0349(4) Uani 1 1 d . . . . .
C12 C 0.34746(16) 0.61099(14) 0.26637(13) 0.0357(4) Uani 1 1 d . . . . .
C9 C 0.50595(17) 0.83386(14) 0.31740(14) 0.0377(4) Uani 1 1 d . . . . .
C27 C 0.24673(17) 0.65658(14) 0.36753(14) 0.0380(4) Uani 1 1 d . . . . .
C13 C 0.09003(17) 0.29369(14) 0.20814(14) 0.0388(4) Uani 1 1 d . . . . .
C3 C 0.17659(17) 0.22759(14) 0.10536(14) 0.0409(4) Uani 1 1 d . . . . .
H3 H 0.118698 0.156658 0.092557 0.049 Uiso 1 1 calc R U . . .
C10 C 0.41882(17) 0.79950(14) 0.35233(14) 0.0394(4) Uani 1 1 d . . . . .
H10 H 0.413760 0.852203 0.393414 0.047 Uiso 1 1 calc R U . . .
C40 C 0.11965(18) 0.62695(15) 0.30277(15) 0.0419(4) Uani 1 1 d . . . . .
C26 C -0.03690(18) 0.26427(14) 0.14349(15) 0.0411(4) Uani 1 1 d . . . . .
C4 C 0.25695(17) 0.24231(14) 0.06337(14) 0.0385(4) Uani 1 1 d . . . . .
C28 C 0.28773(18) 0.66065(14) 0.47021(14) 0.0400(4) Uani 1 1 d . . . . .
C41 C 0.44369(16) 0.55640(13) 0.16207(13) 0.0350(4) Uani 1 1 d . . . . .
C14 C 0.13096(18) 0.29650(15) 0.31063(15) 0.0434(4) Uani 1 1 d . . . . .
C21 C -0.12472(19) 0.23207(16) 0.18204(17) 0.0472(5) Uani 1 1 d . . . . .
C43 C 0.57453(18) 0.55542(16) 0.21079(17) 0.0483(5) Uani 1 1 d . . . . .
H43A H 0.580834 0.502301 0.168010 0.072 Uiso 1 1 calc R U . . .
H43B H 0.591152 0.535249 0.273701 0.072 Uiso 1 1 calc R U . . .
H43C H 0.633557 0.628109 0.221179 0.072 Uiso 1 1 calc R U . . .
C29 C 0.4143(2) 0.68852(17) 0.53923(16) 0.0513(5) Uani 1 1 d . . . . .
H29 H 0.473186 0.703241 0.516174 0.062 Uiso 1 1 calc R U . . .
C33 C 0.1990(2) 0.63578(15) 0.50836(16) 0.0462(5) Uani 1 1 d . . . . .
C35 C 0.03292(19) 0.60307(17) 0.34251(17) 0.0485(5) Uani 1 1 d . . . . .
C44 C 0.25501(19) 0.14670(15) -0.00313(15) 0.0448(5) Uani 1 1 d . . . . .
C48 C 0.59313(18) 0.95572(14) 0.34224(15) 0.0443(5) Uani 1 1 d . . . . .
C19 C 0.0415(2) 0.26301(17) 0.34767(16) 0.0490(5) Uani 1 1 d . . . . .
C34 C 0.0748(2) 0.60841(18) 0.44383(17) 0.0521(5) Uani 1 1 d . . . . .
H34 H 0.018123 0.593235 0.469178 0.063 Uiso 1 1 calc R U . . .
C20 C -0.0831(2) 0.23121(18) 0.28222(17) 0.0529(5) Uani 1 1 d . . . . .
H20 H -0.140675 0.208573 0.306370 0.063 Uiso 1 1 calc R U . . .
C25 C -0.0843(2) 0.26312(17) 0.03958(17) 0.0525(5) Uani 1 1 d . . . . .
H25 H -0.029514 0.284353 0.012706 0.063 Uiso 1 1 calc R U . . .
C42 C 0.4173(2) 0.58946(16) 0.06145(15) 0.0477(5) Uani 1 1 d . . . . .
H42A H 0.475968 0.662486 0.072249 0.072 Uiso 1 1 calc R U . . .
H42B H 0.335126 0.589527 0.030717 0.072 Uiso 1 1 calc R U . . .
H42C H 0.424343 0.536973 0.018657 0.072 Uiso 1 1 calc R U . . .
C32 C 0.2422(2) 0.64273(19) 0.61304(18) 0.0568(6) Uani 1 1 d . . . . .
H32 H 0.185612 0.627253 0.638505 0.068 Uiso 1 1 calc R U . . .
C39 C 0.0724(2) 0.62141(19) 0.19833(17) 0.0542(5) Uani 1 1 d . . . . .
H39 H 0.126544 0.635725 0.170493 0.065 Uiso 1 1 calc R U . . .
C15 C 0.2580(2) 0.3284(2) 0.38043(17) 0.0565(5) Uani 1 1 d . . . . .
H15 H 0.317911 0.350232 0.358630 0.068 Uiso 1 1 calc R U . . .
C22 C -0.2532(2) 0.19980(19) 0.1156(2) 0.0604(6) Uani 1 1 d . . . . .
H22 H -0.310549 0.178720 0.140090 0.072 Uiso 1 1 calc R U . . .
C31 C 0.3630(3) 0.6712(2) 0.67527(18) 0.0634(6) Uani 1 1 d . . . . .
H31 H 0.388979 0.675911 0.743110 0.076 Uiso 1 1 calc R U . . .
C30 C 0.4508(2) 0.6940(2) 0.63850(18) 0.0623(6) Uani 1 1 d . . . . .
H30 H 0.533983 0.712957 0.682178 0.075 Uiso 1 1 calc R U . . .
C36 C -0.0947(2) 0.5779(2) 0.2770(2) 0.0659(6) Uani 1 1 d . . . . .
H36 H -0.151207 0.563728 0.302519 0.079 Uiso 1 1 calc R U . . .
C23 C -0.2930(2) 0.1993(2) 0.0177(2) 0.0657(6) Uani 1 1 d . . . . .
H23 H -0.377193 0.177557 -0.024380 0.079 Uiso 1 1 calc R U . . .
C24 C -0.2075(2) 0.2318(2) -0.0209(2) 0.0636(6) Uani 1 1 d . . . . .
H24 H -0.235698 0.231733 -0.088296 0.076 Uiso 1 1 calc R U . . .
C18 C 0.0834(3) 0.2615(2) 0.45033(19) 0.0652(6) Uani 1 1 d . . . . .
H18 H 0.025717 0.238769 0.474354 0.078 Uiso 1 1 calc R U . . .
C47 C 0.1463(3) 0.03914(18) -0.0276(2) 0.0758(8) Uani 1 1 d . . . . .
H47A H 0.070653 0.051997 -0.056973 0.114 Uiso 1 1 calc R U . . .
H47B H 0.155053 0.014087 0.032377 0.114 Uiso 1 1 calc R U . . .
H47C H 0.144522 -0.016588 -0.073732 0.114 Uiso 1 1 calc R U . . .
C51 C 0.5940(3) 1.02728(18) 0.4268(2) 0.0710(7) Uani 1 1 d . . . . .
H51A H 0.615662 0.995899 0.484342 0.106 Uiso 1 1 calc R U . . .
H51B H 0.513353 1.029578 0.406278 0.106 Uiso 1 1 calc R U . . .
H51C H 0.653508 1.101394 0.442911 0.106 Uiso 1 1 calc R U . . .
C45 C 0.2418(3) 0.1765(2) -0.10235(19) 0.0714(7) Uani 1 1 d . . . . .
H45A H 0.238899 0.115887 -0.144401 0.107 Uiso 1 1 calc R U . . .
H45B H 0.311311 0.242119 -0.090291 0.107 Uiso 1 1 calc R U . . .
H45C H 0.166928 0.190017 -0.134586 0.107 Uiso 1 1 calc R U . . .
C16 C 0.2932(3) 0.3276(3) 0.47842(19) 0.0725(7) Uani 1 1 d . . . . .
H16 H 0.376774 0.350516 0.522812 0.087 Uiso 1 1 calc R U . . .
C17 C 0.2040(3) 0.2922(3) 0.5134(2) 0.0752(7) Uani 1 1 d . . . . .
H17 H 0.228988 0.290224 0.580147 0.090 Uiso 1 1 calc R U . . .
C50 C 0.7260(2) 0.9634(2) 0.3753(2) 0.0755(8) Uani 1 1 d . . . . .
H50A H 0.780464 1.040219 0.395190 0.113 Uiso 1 1 calc R U . . .
H50B H 0.730737 0.926098 0.321018 0.113 Uiso 1 1 calc R U . . .
H50C H 0.750200 0.928804 0.430578 0.113 Uiso 1 1 calc R U . . .
C37 C -0.1345(2) 0.5744(3) 0.1789(2) 0.0764(8) Uani 1 1 d . . . . .
H37 H -0.217853 0.557927 0.137488 0.092 Uiso 1 1 calc R U . . .
C38 C -0.0500(2) 0.5956(3) 0.1387(2) 0.0716(7) Uani 1 1 d . . . . .
H38 H -0.078545 0.591932 0.070726 0.086 Uiso 1 1 calc R U . . .
C46 C 0.3757(3) 0.1297(3) 0.0482(2) 0.0886(10) Uani 1 1 d . . . . .
H46A H 0.383216 0.107536 0.109101 0.133 Uiso 1 1 calc R U . . .
H46B H 0.443471 0.198008 0.062788 0.133 Uiso 1 1 calc R U . . .
H46C H 0.376872 0.072788 0.005249 0.133 Uiso 1 1 calc R U . . .
C49 C 0.5515(3) 1.0023(2) 0.2502(2) 0.0831(9) Uani 1 1 d . . . . .
H49A H 0.467846 0.996594 0.228910 0.125 Uiso 1 1 calc R U . . .
H49B H 0.555986 0.960763 0.197840 0.125 Uiso 1 1 calc R U . . .
H49C H 0.604413 1.079000 0.265394 0.125 Uiso 1 1 calc R U . . .
C52 C 1.0898(5) 0.9005(4) 0.3246(4) 0.178(3) Uani 1 1 d D . . . .
H52A H 1.160180 0.886395 0.371349 0.214 Uiso 1 1 calc R U . . .
H52B H 1.049085 0.846964 0.261418 0.214 Uiso 1 1 calc R U . . .
C53 C 1.1208(6) 1.0069(4) 0.3143(3) 0.171(3) Uani 1 1 d D . . . .
H53A H 1.162035 1.060308 0.377604 0.205 Uiso 1 1 calc R U . . .
H53B H 1.050244 1.021046 0.268083 0.205 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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 O32 C1 119.00(13) . . ?
C5 C6 C41 120.18(15) . . ?
C1 C6 C5 117.59(15) . . ?
C1 C6 C41 122.22(15) . . ?
C7 C8 H8 118.4 . . ?
C9 C8 H8 118.4 . . ?
C9 C8 C7 123.19(16) . . ?
C6 C5 H5 118.3 . . ?
C6 C5 C4 123.31(16) . . ?
C4 C5 H5 118.3 . . ?
O32 C1 C6 123.30(15) . . ?
O32 C1 C2 114.88(15) . . ?
C6 C1 C2 121.82(15) . . ?
C1 C2 C13 122.44(15) . . ?
C3 C2 C1 117.98(16) . . ?
C3 C2 C13 119.58(15) . . ?
C12 C11 C27 121.50(15) . . ?
C10 C11 C12 118.25(16) . . ?
C10 C11 C27 120.25(15) . . ?
C8 C7 C41 120.16(15) . . ?
C12 C7 C8 117.50(15) . . ?
C12 C7 C41 122.33(14) . . ?
O32 C12 C11 115.18(15) . . ?
O32 C12 C7 123.15(15) . . ?
C7 C12 C11 121.67(15) . . ?
C8 C9 C10 117.02(15) . . ?
C8 C9 C48 120.12(16) . . ?
C10 C9 C48 122.86(16) . . ?
C40 C27 C11 119.91(17) . . ?
C28 C27 C11 119.74(17) . . ?
C28 C27 C40 120.29(16) . . ?
C26 C13 C2 119.31(17) . . ?
C14 C13 C2 120.28(17) . . ?
C14 C13 C26 120.32(16) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.42(16) . . ?
C4 C3 H3 118.8 . . ?
C11 C10 H10 118.8 . . ?
C9 C10 C11 122.38(16) . . ?
C9 C10 H10 118.8 . . ?
C27 C40 C35 119.49(18) . . ?
C27 C40 C39 122.96(17) . . ?
C39 C40 C35 117.54(18) . . ?
C13 C26 C21 119.42(18) . . ?
C13 C26 C25 123.29(17) . . ?
C25 C26 C21 117.29(18) . . ?
C5 C4 C3 116.88(16) . . ?
C5 C4 C44 120.07(16) . . ?
C3 C4 C44 123.05(15) . . ?
C27 C28 C29 123.06(17) . . ?
C27 C28 C33 119.27(18) . . ?
C29 C28 C33 117.66(18) . . ?
C6 C41 C43 109.73(14) . . ?
C6 C41 C42 108.94(14) . . ?
C7 C41 C6 109.99(13) . . ?
C7 C41 C43 109.69(15) . . ?
C7 C41 C42 108.99(14) . . ?
C43 C41 C42 109.48(15) . . ?
C13 C14 C19 119.36(18) . . ?
C13 C14 C15 123.20(17) . . ?
C15 C14 C19 117.42(19) . . ?
C20 C21 C26 119.36(19) . . ?
C20 C21 C22 121.60(19) . . ?
C22 C21 C26 119.0(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 . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.4(2) . . ?
C30 C29 H29 119.3 . . ?
C34 C33 C28 119.61(18) . . ?
C34 C33 C32 121.65(19) . . ?
C32 C33 C28 118.7(2) . . ?
C34 C35 C40 119.55(19) . . ?
C34 C35 C36 121.42(19) . . ?
C36 C35 C40 119.0(2) . . ?
C47 C44 C4 112.19(16) . . ?
C47 C44 C45 106.88(19) . . ?
C45 C44 C4 109.58(16) . . ?
C46 C44 C4 109.13(18) . . ?
C46 C44 C47 110.3(2) . . ?
C46 C44 C45 108.7(2) . . ?
C51 C48 C9 112.13(16) . . ?
C51 C48 C50 107.2(2) . . ?
C50 C48 C9 110.24(16) . . ?
C49 C48 C9 108.86(17) . . ?
C49 C48 C51 108.9(2) . . ?
C49 C48 C50 109.5(2) . . ?
C20 C19 C14 119.28(19) . . ?
C20 C19 C18 121.82(19) . . ?
C18 C19 C14 118.9(2) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 C33 121.78(18) . . ?
C35 C34 H34 119.1 . . ?
C21 C20 C19 122.16(18) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C26 C25 H25 119.2 . . ?
C24 C25 C26 121.7(2) . . ?
C24 C25 H25 119.2 . . ?
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 . . ?
C33 C32 H32 119.4 . . ?
C31 C32 C33 121.2(2) . . ?
C31 C32 H32 119.4 . . ?
C40 C39 H39 119.3 . . ?
C38 C39 C40 121.4(2) . . ?
C38 C39 H39 119.3 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.3(2) . . ?
C16 C15 H15 119.4 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(2) . . ?
C23 C22 H22 119.4 . . ?
C32 C31 H31 119.7 . . ?
C32 C31 C30 120.6(2) . . ?
C30 C31 H31 119.7 . . ?
C29 C30 C31 120.4(2) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.1(2) . . ?
C37 C36 H36 119.4 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(2) . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 120.5(2) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C19 C18 H18 119.2 . . ?
C17 C18 C19 121.6(2) . . ?
C17 C18 H18 119.2 . . ?
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 . . ?
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 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.7(2) . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
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 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.3(2) . . ?
C38 C37 H37 119.9 . . ?
C39 C38 C37 120.7(2) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
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 . . ?
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 . . ?
Cl1 C52 H52A 112.5 . . ?
Cl1 C52 H52B 112.5 . . ?
H52A C52 H52B 110.0 . . ?
C53 C52 Cl1 96.5(4) . . ?
C53 C52 H52A 112.5 . . ?
C53 C52 H52B 112.5 . . ?
Cl2 C53 H53A 112.3 . . ?
Cl2 C53 H53B 112.4 . . ?
C52 C53 Cl2 97.0(4) . . ?
C52 C53 H53A 112.4 . . ?
C52 C53 H53B 112.4 . . ?
H53A C53 H53B 109.9 . . ?
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 1.892(7) . ?
O32 C1 1.376(2) . ?
O32 C12 1.375(2) . ?
Cl2 C53 1.962(7) . ?
C6 C5 1.390(2) . ?
C6 C1 1.388(2) . ?
C6 C41 1.528(2) . ?
C8 H8 0.9300 . ?
C8 C7 1.393(2) . ?
C8 C9 1.388(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.391(2) . ?
C1 C2 1.397(2) . ?
C2 C13 1.495(2) . ?
C2 C3 1.396(2) . ?
C11 C12 1.394(2) . ?
C11 C27 1.496(2) . ?
C11 C10 1.391(2) . ?
C7 C12 1.390(2) . ?
C7 C41 1.526(2) . ?
C9 C10 1.390(3) . ?
C9 C48 1.536(2) . ?
C27 C40 1.413(3) . ?
C27 C28 1.411(3) . ?
C13 C26 1.412(3) . ?
C13 C14 1.411(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(3) . ?
C10 H10 0.9300 . ?
C40 C35 1.434(3) . ?
C40 C39 1.427(3) . ?
C26 C21 1.436(3) . ?
C26 C25 1.430(3) . ?
C4 C44 1.533(2) . ?
C28 C29 1.425(3) . ?
C28 C33 1.438(3) . ?
C41 C43 1.533(3) . ?
C41 C42 1.540(3) . ?
C14 C19 1.439(3) . ?
C14 C15 1.426(3) . ?
C21 C20 1.386(3) . ?
C21 C22 1.428(3) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C30 1.365(3) . ?
C33 C34 1.388(3) . ?
C33 C32 1.431(3) . ?
C35 C34 1.388(3) . ?
C35 C36 1.430(3) . ?
C44 C47 1.520(3) . ?
C44 C45 1.530(3) . ?
C44 C46 1.513(3) . ?
C48 C51 1.525(3) . ?
C48 C50 1.531(3) . ?
C48 C49 1.515(3) . ?
C19 C20 1.387(3) . ?
C19 C18 1.422(3) . ?
C34 H34 0.9300 . ?
C20 H20 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.359(3) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C32 H32 0.9300 . ?
C32 C31 1.345(4) . ?
C39 H39 0.9300 . ?
C39 C38 1.359(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.362(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.351(4) . ?
C31 H31 0.9300 . ?
C31 C30 1.412(4) . ?
C30 H30 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.348(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.413(4) . ?
C24 H24 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.342(4) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C17 1.415(4) . ?
C17 H17 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C37 H37 0.9300 . ?
C37 C38 1.414(4) . ?
C38 H38 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.353(7) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
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 -179.52(18) . . . . ?
O32 C1 C2 C13 0.7(3) . . . . ?
O32 C1 C2 C3 -179.70(16) . . . . ?
C6 C5 C4 C3 0.2(3) . . . . ?
C6 C5 C4 C44 -179.82(17) . . . . ?
C6 C1 C2 C13 -179.41(18) . . . . ?
C6 C1 C2 C3 0.2(3) . . . . ?
C8 C7 C12 O32 179.41(16) . . . . ?
C8 C7 C12 C11 -0.5(3) . . . . ?
C8 C7 C41 C6 -179.77(16) . . . . ?
C8 C7 C41 C43 59.5(2) . . . . ?
C8 C7 C41 C42 -60.4(2) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C8 C9 C48 C51 -167.8(2) . . . . ?
C8 C9 C48 C50 -48.4(3) . . . . ?
C8 C9 C48 C49 71.7(3) . . . . ?
C5 C6 C1 O32 179.68(17) . . . . ?
C5 C6 C1 C2 -0.2(3) . . . . ?
C5 C6 C41 C7 180.00(16) . . . . ?
C5 C6 C41 C43 -59.2(2) . . . . ?
C5 C6 C41 C42 60.6(2) . . . . ?
C5 C4 C44 C47 -172.8(2) . . . . ?
C5 C4 C44 C45 -54.3(3) . . . . ?
C5 C4 C44 C46 64.6(3) . . . . ?
C1 O32 C12 C11 179.78(16) . . . . ?
C1 O32 C12 C7 -0.1(3) . . . . ?
C1 C6 C5 C4 0.0(3) . . . . ?
C1 C6 C41 C7 0.9(2) . . . . ?
C1 C6 C41 C43 121.67(19) . . . . ?
C1 C6 C41 C42 -118.48(19) . . . . ?
C1 C2 C13 C26 111.3(2) . . . . ?
C1 C2 C13 C14 -72.2(2) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C2 C13 C26 C21 173.52(15) . . . . ?
C2 C13 C26 C25 -5.6(3) . . . . ?
C2 C13 C14 C19 -172.93(16) . . . . ?
C2 C13 C14 C15 5.3(3) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C2 C3 C4 C44 179.82(18) . . . . ?
C11 C27 C40 C35 -175.85(16) . . . . ?
C11 C27 C40 C39 3.0(3) . . . . ?
C11 C27 C28 C29 -3.8(3) . . . . ?
C11 C27 C28 C33 176.19(15) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C7 C8 C9 C48 -179.24(17) . . . . ?
C12 O32 C1 C6 0.8(3) . . . . ?
C12 O32 C1 C2 -179.37(16) . . . . ?
C12 C11 C27 C40 -71.7(2) . . . . ?
C12 C11 C27 C28 111.3(2) . . . . ?
C12 C11 C10 C9 0.0(3) . . . . ?
C12 C7 C41 C6 -0.3(2) . . . . ?
C12 C7 C41 C43 -121.10(19) . . . . ?
C12 C7 C41 C42 119.05(19) . . . . ?
C9 C8 C7 C12 0.5(3) . . . . ?
C9 C8 C7 C41 180.00(17) . . . . ?
C27 C11 C12 O32 0.2(3) . . . . ?
C27 C11 C12 C7 -179.85(17) . . . . ?
C27 C11 C10 C9 -179.92(17) . . . . ?
C27 C40 C35 C34 -0.6(3) . . . . ?
C27 C40 C35 C36 177.31(19) . . . . ?
C27 C40 C39 C38 -178.1(2) . . . . ?
C27 C28 C29 C30 178.50(18) . . . . ?
C27 C28 C33 C34 -0.1(3) . . . . ?
C27 C28 C33 C32 -178.57(16) . . . . ?
C13 C2 C3 C4 179.64(18) . . . . ?
C13 C26 C21 C20 0.4(3) . . . . ?
C13 C26 C21 C22 -178.47(17) . . . . ?
C13 C26 C25 C24 178.43(19) . . . . ?
C13 C14 C19 C20 -1.6(3) . . . . ?
C13 C14 C19 C18 177.30(19) . . . . ?
C13 C14 C15 C16 -178.5(2) . . . . ?
C3 C2 C13 C26 -68.3(2) . . . . ?
C3 C2 C13 C14 108.2(2) . . . . ?
C3 C4 C44 C47 7.1(3) . . . . ?
C3 C4 C44 C45 125.7(2) . . . . ?
C3 C4 C44 C46 -115.5(2) . . . . ?
C10 C11 C12 O32 -179.66(16) . . . . ?
C10 C11 C12 C7 0.2(3) . . . . ?
C10 C11 C27 C40 108.2(2) . . . . ?
C10 C11 C27 C28 -68.8(2) . . . . ?
C10 C9 C48 C51 13.4(3) . . . . ?
C10 C9 C48 C50 132.7(2) . . . . ?
C10 C9 C48 C49 -107.2(2) . . . . ?
C40 C27 C28 C29 179.18(16) . . . . ?
C40 C27 C28 C33 -0.8(2) . . . . ?
C40 C35 C34 C33 -0.4(3) . . . . ?
C40 C35 C36 C37 1.2(4) . . . . ?
C40 C39 C38 C37 0.6(4) . . . . ?
C26 C13 C14 C19 3.5(3) . . . . ?
C26 C13 C14 C15 -178.22(18) . . . . ?
C26 C21 C20 C19 1.5(3) . . . . ?
C26 C21 C22 C23 -0.1(3) . . . . ?
C26 C25 C24 C23 0.1(4) . . . . ?
C28 C27 C40 C35 1.1(3) . . . . ?
C28 C27 C40 C39 179.96(17) . . . . ?
C28 C29 C30 C31 0.5(3) . . . . ?
C28 C33 C34 C35 0.7(3) . . . . ?
C28 C33 C32 C31 -0.4(3) . . . . ?
C41 C6 C5 C4 -179.15(17) . . . . ?
C41 C6 C1 O32 -1.2(3) . . . . ?
C41 C6 C1 C2 178.92(17) . . . . ?
C41 C7 C12 O32 -0.1(3) . . . . ?
C41 C7 C12 C11 -179.95(16) . . . . ?
C14 C13 C26 C21 -3.0(3) . . . . ?
C14 C13 C26 C25 177.95(17) . . . . ?
C14 C19 C20 C21 -1.0(3) . . . . ?
C14 C19 C18 C17 1.1(4) . . . . ?
C14 C15 C16 C17 1.6(4) . . . . ?
C21 C26 C25 C24 -0.7(3) . . . . ?
C21 C22 C23 C24 -0.4(4) . . . . ?
C29 C28 C33 C34 179.89(17) . . . . ?
C29 C28 C33 C32 1.4(3) . . . . ?
C33 C28 C29 C30 -1.5(3) . . . . ?
C33 C32 C31 C30 -0.6(3) . . . . ?
C35 C40 C39 C38 0.7(3) . . . . ?
C35 C36 C37 C38 0.0(5) . . . . ?
C48 C9 C10 C11 178.94(18) . . . . ?
C19 C14 C15 C16 -0.2(3) . . . . ?
C19 C18 C17 C16 0.3(4) . . . . ?
C34 C33 C32 C31 -178.8(2) . . . . ?
C34 C35 C36 C37 179.1(2) . . . . ?
C20 C21 C22 C23 -179.0(2) . . . . ?
C20 C19 C18 C17 179.9(2) . . . . ?
C25 C26 C21 C20 179.59(17) . . . . ?
C25 C26 C21 C22 0.7(3) . . . . ?
C32 C33 C34 C35 179.12(19) . . . . ?
C32 C31 C30 C29 0.6(4) . . . . ?
C39 C40 C35 C34 -179.43(19) . . . . ?
C39 C40 C35 C36 -1.6(3) . . . . ?
C15 C14 C19 C20 -179.94(19) . . . . ?
C15 C14 C19 C18 -1.1(3) . . . . ?
C15 C16 C17 C18 -1.6(5) . . . . ?
C22 C21 C20 C19 -179.6(2) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C36 C35 C34 C33 -178.2(2) . . . . ?
C36 C37 C38 C39 -1.0(5) . . . . ?
C18 C19 C20 C21 -179.8(2) . . . . ?
