#------------------------------------------------------------------------------
#$Date: 2022-02-04 20:58:07 +0100 (Fri 04 de Feb de 2022) $
#$Revision: 272746 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/11/7061114.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_7061114
loop_
_publ_author_name
'Todorova, Stanislava E.'
'Rusew, Rusi I.'
'Petkova, Zhanina S.'
'Shivachev, Boris L.'
'Nikolova, Rositsa P.'
'Kurteva, Vanya B.'
_publ_section_title
;
 Acylpyrazolones possessing a heterocyclic moiety in the acyl fragment:
 intramolecular vs. intermolecular zwitterionic structures
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1080
_journal_page_last               1086
_journal_paper_doi               10.1039/D1NJ05458A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C13 H10 Cl Cs N2 O5'
_chemical_formula_sum            'C13 H10 Cl Cs N2 O5'
_chemical_formula_weight         442.59
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-10-13
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_audit_update_record
;
2021-11-02 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   48.4669(10)
_cell_length_b                   32.2650(5)
_cell_length_c                   4.40930(10)
_cell_measurement_reflns_used    15288
_cell_measurement_temperature    290
_cell_measurement_theta_max      27.8460
_cell_measurement_theta_min      2.1020
_cell_volume                     6895.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      290
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -130.61  53.59   0.60   10.00  14.61  -8.96 -28.85    --   307
  2  ω   -104.62  19.58   0.60   10.00    --   -8.96 -59.25 -51.92  207
  3  ω   -104.62  19.58   0.60   10.00    --   -8.96 -59.25  92.08  207
  4  ω   -104.62  19.58   0.60   10.00    --   -8.96 -59.25 164.08  207
  5  ω   -104.62  19.58   0.60   10.00    --   -8.96 -59.25-123.92  207
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            33825
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.014
_diffrn_reflns_theta_min         1.516
_exptl_absorpt_coefficient_mu    2.324
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_description       plate
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Flack x determined using 1313 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.015(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3406
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0232P)²+34.1559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0738
_reflns_Friedel_coverage         0.764
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3270
_reflns_number_total             3406
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj05458a2.cif
_cod_data_source_block           mo_b_0144
_cod_depositor_comments
'Adding full bibliography for 7061108--7061121.cif.'
_cod_database_code               7061114
_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   0.893
_shelx_estimated_absorpt_t_min   0.542
_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.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C10(H10), C9(H9)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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
Cs1 Cs 0.36717(2) 0.29665(2) -0.05280(7) 0.06142(14) Uani 1 1 d . . . . .
Cl1 Cl 0.34500(5) 0.45130(6) -0.0760(7) 0.0853(6) Uani 1 1 d . . . . .
O1 O 0.39347(8) 0.35129(12) 0.4364(15) 0.0550(10) Uani 1 1 d . . . . .
O11 O 0.39510(10) 0.48220(13) 0.1943(17) 0.0667(12) Uani 1 1 d . . . . .
N2 N 0.45385(11) 0.40489(17) 0.6352(16) 0.0581(15) Uani 1 1 d . . . . .
N1 N 0.43682(11) 0.36991(16) 0.6171(13) 0.0516(14) Uani 1 1 d . . . . .
C1 C 0.41215(11) 0.37751(17) 0.4697(17) 0.0446(12) Uani 1 1 d . . . . .
C3 C 0.43984(14) 0.4343(2) 0.5067(17) 0.0559(18) Uani 1 1 d . . . . .
C5 C 0.44679(12) 0.3321(2) 0.7411(17) 0.0506(15) Uani 1 1 d . . . . .
C2 C 0.41374(13) 0.42085(18) 0.3941(15) 0.0464(14) Uani 1 1 d . . . . .
C6 C 0.46715(14) 0.3338(2) 0.961(2) 0.0661(17) Uani 1 1 d . . . . .
H6 H 0.473732 0.359293 1.027518 0.079 Uiso 1 1 calc R U . . .
C7 C 0.47752(18) 0.2982(3) 1.079(2) 0.081(3) Uani 1 1 d . . . . .
H7 H 0.490926 0.299768 1.229478 0.097 Uiso 1 1 calc R U . . .
C11 C 0.39356(14) 0.44398(18) 0.2364(17) 0.0509(15) Uani 1 1 d . . . . .
C8 C 0.46872(16) 0.2597(2) 0.982(2) 0.070(2) Uani 1 1 d . . . . .
H8 H 0.476596 0.235587 1.058241 0.084 Uiso 1 1 calc R U . . .
C10 C 0.43708(15) 0.2941(2) 0.6445(18) 0.0586(17) Uani 1 1 d . . . . .
H10 H 0.423387 0.292735 0.497124 0.070 Uiso 1 1 calc R U . . .
C9 C 0.44779(17) 0.2581(2) 0.7677(18) 0.065(2) Uani 1 1 d . . . . .
H9 H 0.440888 0.232537 0.706238 0.078 Uiso 1 1 calc R U . . .
C50 C 0.2943(3) 0.3431(4) 0.367(4) 0.121(5) Uani 1 1 d . . . . .
O502 O 0.31631(19) 0.3285(3) 0.325(5) 0.236(11) Uani 1 1 d . . . . .
C4 C 0.45178(18) 0.4769(2) 0.483(3) 0.095(3) Uani 1 1 d . . . . .
H4A H 0.470374 0.476687 0.557814 0.142 Uiso 1 1 calc R U . . .
H4B H 0.440897 0.495799 0.601032 0.142 Uiso 1 1 calc R U . . .
H4C H 0.451732 0.485533 0.274566 0.142 Uiso 1 1 calc R U . . .
O503 O 0.2674(3) 0.3179(5) 0.300(5) 0.258(11) Uani 1 1 d . . . . .
C12 C 0.36947(15) 0.4196(2) 0.1086(17) 0.0591(17) Uani 1 1 d . . . . .
H12A H 0.360444 0.404742 0.272322 0.071 Uiso 1 1 calc R U . . .
H12B H 0.376400 0.399202 -0.034249 0.071 Uiso 1 1 calc R U . . .
O501 O 0.2896(3) 0.3840(5) 0.506(6) 0.298(11) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
Cs1 Cs1 Cs1 180.0 1_556 1_554 ?
Cl1 Cs1 Cs1 105.60(4) 16_545 1_554 ?
Cl1 Cs1 Cs1 74.39(4) 16_545 1_556 ?
O1 Cs1 Cs1 134.76(10) . 1_554 ?
O1 Cs1 Cs1 44.01(9) 1_554 1_554 ?
O1 Cs1 Cs1 45.24(10) . 1_556 ?
O1 Cs1 Cs1 135.99(9) 1_554 1_556 ?
O1 Cs1 Cl1 94.68(9) . 16_545 ?
O1 Cs1 Cl1 117.29(9) 1_554 16_545 ?
O1 Cs1 O1 90.75(10) . 1_554 ?
O1 Cs1 O11 165.99(12) . 16_544 ?
O1 Cs1 O11 88.16(16) . 16_545 ?
O1 Cs1 C10 50.98(13) 1_554 1_554 ?
O1 Cs1 C10 83.33(16) . 1_554 ?
O1 Cs1 O502 121.0(3) 1_554 . ?
O1 Cs1 O502 76.4(3) . . ?
O11 Cs1 Cs1 44.62(12) 16_545 1_556 ?
O11 Cs1 Cs1 44.29(10) 16_544 1_554 ?
O11 Cs1 Cs1 135.38(12) 16_545 1_554 ?
O11 Cs1 Cs1 135.71(10) 16_544 1_556 ?
O11 Cs1 Cl1 74.44(11) 16_544 16_545 ?
O11 Cs1 Cl1 49.09(10) 16_545 16_545 ?
O11 Cs1 O1 166.12(12) 16_545 1_554 ?
O11 Cs1 O1 86.63(15) 16_544 1_554 ?
O11 Cs1 O11 91.09(11) 16_545 16_544 ?
O11 Cs1 C10 115.18(14) 16_545 1_554 ?
O11 Cs1 C10 84.34(15) 16_544 1_554 ?
O11 Cs1 O502 116.6(3) 16_544 . ?
O11 Cs1 O502 72.1(3) 16_545 . ?
C10 Cs1 Cs1 111.49(13) 1_554 1_556 ?
C10 Cs1 Cs1 68.51(13) 1_554 1_554 ?
C10 Cs1 Cl1 67.75(11) 1_554 16_545 ?
O502 Cs1 Cs1 122.0(3) . 1_554 ?
O502 Cs1 Cs1 58.0(3) . 1_556 ?
O502 Cs1 Cl1 120.9(3) . 16_545 ?
O502 Cs1 C10 158.4(3) . 1_554 ?
C12 Cl1 Cs1 105.8(3) . 12_554 ?
Cs1 O1 Cs1 90.75(10) . 1_556 ?
C1 O1 Cs1 140.8(5) . . ?
C1 O1 Cs1 126.3(5) . 1_556 ?
Cs1 O11 Cs1 91.09(11) 12_554 12 ?
C11 O11 Cs1 139.5(5) . 12_554 ?
C11 O11 Cs1 123.0(5) . 12 ?
C3 N2 N1 104.9(5) . . ?
N2 N1 C5 118.0(5) . . ?
C1 N1 N2 113.1(5) . . ?
C1 N1 C5 128.9(5) . . ?
O1 C1 N1 124.2(5) . . ?
O1 C1 C2 132.1(6) . . ?
N1 C1 C2 103.6(5) . . ?
N2 C3 C2 113.1(6) . . ?
N2 C3 C4 120.0(7) . . ?
C2 C3 C4 126.8(7) . . ?
C6 C5 N1 118.6(6) . . ?
C10 C5 N1 121.8(6) . . ?
C10 C5 C6 119.6(7) . . ?
C3 C2 C1 105.2(5) . . ?
C11 C2 C1 126.1(6) . . ?
C11 C2 C3 128.6(6) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0(8) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.8(9) . . ?
C8 C7 H7 119.1 . . ?
O11 C11 C2 123.6(6) . . ?
O11 C11 C12 120.2(6) . . ?
C2 C11 C12 116.2(5) . . ?
C7 C8 H8 120.9 . . ?
C7 C8 C9 118.1(7) . . ?
C9 C8 H8 120.9 . . ?
Cs1 C10 H10 66.0 1_556 . ?
C5 C10 Cs1 100.6(4) . 1_556 ?
C5 C10 H10 120.1 . . ?
C5 C10 C9 119.8(7) . . ?
C9 C10 Cs1 102.9(5) . 1_556 ?
C9 C10 H10 120.1 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(8) . . ?
C10 C9 H9 119.7 . . ?
O502 C50 O503 121.1(14) . . ?
O502 C50 O501 124.4(15) . . ?
O501 C50 O503 114.4(13) . . ?
C50 O502 Cs1 157.1(16) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Cl1 C12 H12A 109.0 . . ?
Cl1 C12 H12B 109.0 . . ?
C11 C12 Cl1 112.8(5) . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
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
Cs1 Cs1 4.40931(11) 1_554 ?
Cs1 Cs1 4.40929(9) 1_556 ?
Cs1 Cl1 3.718(2) 16_545 ?
Cs1 O1 3.064(5) . ?
Cs1 O1 3.131(5) 1_554 ?
Cs1 O11 3.098(6) 16_544 ?
Cs1 O11 3.079(6) 16_545 ?
Cs1 C10 3.643(7) 1_554 ?
Cs1 O502 3.148(12) . ?
Cl1 C12 1.766(7) . ?
O1 C1 1.248(7) . ?
O11 C11 1.249(7) . ?
N2 N1 1.401(7) . ?
N2 C3 1.298(9) . ?
N1 C1 1.383(8) . ?
N1 C5 1.420(8) . ?
C1 C2 1.439(8) . ?
C3 C2 1.427(9) . ?
C3 C4 1.494(9) . ?
C5 C6 1.384(11) . ?
C5 C10 1.381(10) . ?
C2 C11 1.413(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.358(12) . ?
C7 H7 0.9300 . ?
C7 C8 1.380(13) . ?
C11 C12 1.517(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.387(12) . ?
C10 H10 0.9300 . ?
C10 C9 1.384(10) . ?
C9 H9 0.9300 . ?
C50 O502 1.178(13) . ?
C50 O503 1.568(18) . ?
C50 O501 1.47(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 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
Cs1 Cl1 C12 C11 23.3(6) 12_554 . . . ?
Cs1 O1 C1 N1 -107.0(8) . . . . ?
Cs1 O1 C1 N1 51.0(9) 1_556 . . . ?
Cs1 O1 C1 C2 -124.4(7) 1_556 . . . ?
Cs1 O1 C1 C2 77.5(10) . . . . ?
Cs1 O11 C11 C2 -76.3(8) 12 . . . ?
Cs1 O11 C11 C2 140.9(6) 12_554 . . . ?
Cs1 O11 C11 C12 -37.4(11) 12_554 . . . ?
Cs1 O11 C11 C12 105.4(7) 12 . . . ?
Cs1 C10 C9 C8 -112.1(7) 1_556 . . . ?
O1 C1 C2 C3 176.4(8) . . . . ?
O1 C1 C2 C11 -4.7(13) . . . . ?
O11 C11 C12 Cl1 -3.0(10) . . . . ?
N2 N1 C1 O1 -177.5(7) . . . . ?
N2 N1 C1 C2 -0.9(7) . . . . ?
N2 N1 C5 C6 22.6(10) . . . . ?
N2 N1 C5 C10 -156.2(6) . . . . ?
N2 C3 C2 C1 0.6(8) . . . . ?
N2 C3 C2 C11 -178.3(7) . . . . ?
N1 N2 C3 C2 -1.1(8) . . . . ?
N1 N2 C3 C4 -179.8(8) . . . . ?
N1 C1 C2 C3 0.2(7) . . . . ?
N1 C1 C2 C11 179.2(6) . . . . ?
N1 C5 C6 C7 -178.6(7) . . . . ?
N1 C5 C10 Cs1 -69.6(7) . . . 1_556 ?
N1 C5 C10 C9 178.7(6) . . . . ?
C1 N1 C5 C6 -159.0(7) . . . . ?
C1 N1 C5 C10 22.2(11) . . . . ?
C1 C2 C11 O11 175.0(7) . . . . ?
C1 C2 C11 C12 -6.6(11) . . . . ?
C3 N2 N1 C1 1.3(8) . . . . ?
C3 N2 N1 C5 180.0(6) . . . . ?
C3 C2 C11 O11 -6.3(12) . . . . ?
C3 C2 C11 C12 172.1(7) . . . . ?
C5 N1 C1 O1 4.1(12) . . . . ?
C5 N1 C1 C2 -179.4(6) . . . . ?
C5 C6 C7 C8 1.3(14) . . . . ?
C5 C10 C9 C8 -1.7(11) . . . . ?
C2 C11 C12 Cl1 178.6(5) . . . . ?
C6 C5 C10 Cs1 111.6(6) . . . 1_556 ?
C6 C5 C10 C9 -0.1(11) . . . . ?
C6 C7 C8 C9 -3.0(13) . . . . ?
C7 C8 C9 C10 3.1(12) . . . . ?
C10 C5 C6 C7 0.3(12) . . . . ?
C4 C3 C2 C1 179.1(9) . . . . ?
C4 C3 C2 C11 0.2(13) . . . . ?
O503 C50 O502 Cs1 74(3) . . . . ?
O501 C50 O502 Cs1 -111(3) . . . . ?
