#------------------------------------------------------------------------------
#$Date: 2022-03-16 03:48:36 +0200 (Wed, 16 Mar 2022) $
#$Revision: 273714 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/46/7244606.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_7244606
loop_
_publ_author_name
'Yakubenko, Artyom A.'
'Puzyk, Aleksandra M.'
'Korostelev, Vladislav O.'
'Mulloyarova, Valeriia V.'
'Tupikina, Elena Yu.'
'Tolstoy, Peter'
'Antonov, Alexander S.'
_publ_section_title
;
 Self-association of diphenylpnictoginic acids in solution and solid
 state: covalent vs hydrogen bonding
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D2CP00286H
_journal_year                    2022
_chemical_formula_moiety         'C48 H40 O8 Sb4, 2(C H Cl3)'
_chemical_formula_sum            'C50 H42 Cl6 O8 Sb4'
_chemical_formula_weight         1470.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-10-08 deposited with the CCDC.	2022-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.5390(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.9804(2)
_cell_length_b                   13.64820(10)
_cell_length_c                   35.9388(3)
_cell_measurement_reflns_used    23941
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      68.0210
_cell_measurement_theta_min      2.6330
_cell_volume                     10410.92(17)
_computing_cell_refinement       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00   3.00   0.50    0.50    --  -39.58 112.00-133.00  120
  2  ω      0.00  47.00   0.50    0.50    --   39.58-112.00 133.00   94
  3  ω    105.00 146.00   0.50    1.00    --   94.79 112.00-133.00   82
  4  ω     51.00 107.00   0.50    1.00    --   94.79-112.00 133.00  112
  5  ω    -74.00 -48.00   0.50    0.50    --  -39.58 138.00 150.00   52
  6  ω    -72.00 -28.00   0.50    0.50    --  -39.58 104.00 150.00   88
  7  ω   -103.00 -41.00   0.50    0.50    --  -39.58 -54.00 -30.00  124
  8  ω    -21.00  12.00   0.50    0.50    --  -39.58 104.00 150.00   66
  9  ω   -104.00 -68.00   0.50    0.50    --  -39.58 -43.00  90.00   72
 10  ω    -51.00 -26.00   0.50    0.50    --  -39.58 -43.00  90.00   50
 11  ω     18.00 104.00   0.50    0.50    --   39.58  65.00  30.00  172
 12  ω    -24.00   2.00   0.50    0.50    --   39.58 -32.00  60.00   52
 13  ω      0.00  50.00   0.50    0.50    --   39.58 -43.00-180.00  100
 14  ω     26.00  51.00   0.50    0.50    --   39.58 -32.00  60.00   50
 15  ω     -6.00  39.00   0.50    0.50    --   39.58 -32.00 120.00   90
 16  ω     29.00  56.00   0.50    1.00    --   94.79-117.00 -90.00   54
 17  ω    102.00 128.00   0.50    1.00    --   94.79  96.00 150.00   52
 18  ω     23.00 105.00   0.50    1.00    --   94.79 -96.00 150.00  164
 19  ω     22.00  64.00   0.50    1.00    --   94.79 -96.00  60.00   84
 20  ω     86.00 141.00   0.50    1.00    --   94.79  77.00 -90.00  110
 21  ω    120.00 146.00   0.50    1.00    --   94.79 117.00  30.00   52
 22  ω     35.00 117.00   0.50    1.00    --   94.79 -68.00 150.00  164
 23  ω     85.00 157.00   0.50    1.00    --   94.79  77.00  60.00  144
 24  ω     31.00 101.00   0.50    1.00    --   94.79 -50.00 150.00  140
 25  ω    103.00 147.00   0.50    1.00    --   94.79  77.00 -30.00   88
 26  ω     90.00 116.00   0.50    1.00    --   94.79  33.00 -30.00   52
 27  ω     77.00 103.00   0.50    1.00    --   94.79-117.00 -90.00   52
 28  ω     65.00  91.00   0.50    1.00    --   94.79 -68.00 120.00   52
 29  ω     82.00 155.00   0.50    1.00    --   94.79 117.00 150.00  146
 30  ω     86.00 156.00   0.50    1.00    --   94.79 117.00  90.00  140
 31  ω    -63.00 -38.00   0.50    0.50    --  -39.58 112.00-133.00   50
 32  ω   -107.00 -80.00   0.50    0.50    --  -39.58 -21.00 120.00   54
 33  ω    -66.00 -30.00   0.50    0.50    --  -39.58 -21.00 120.00   72
 34  ω   -104.00 -76.00   0.50    0.50    --  -39.58 -32.00-120.00   56
 35  ω    -24.00  21.00   0.50    0.50    --   39.58 -43.00 -60.00   90
 36  ω     30.00  65.00   0.50    0.50    --   39.58  32.00-120.00   70
 37  ω     34.00  61.00   0.50    0.50    --   39.58 -77.00 -30.00   54
 38  ω    -26.00   7.00   0.50    0.50    --   39.58 -77.00 -30.00   66
 39  ω     26.00  52.00   0.50    0.50    --   39.58 -43.00 -60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0099685000
_diffrn_orient_matrix_UB_12      0.1106835000
_diffrn_orient_matrix_UB_13      -0.0084333000
_diffrn_orient_matrix_UB_21      -0.0518257000
_diffrn_orient_matrix_UB_22      -0.0000108000
_diffrn_orient_matrix_UB_23      0.0173156000
_diffrn_orient_matrix_UB_31      0.0498559000
_diffrn_orient_matrix_UB_32      0.0221276000
_diffrn_orient_matrix_UB_33      0.0422140000
_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  0.0469
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            28825
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.112
_diffrn_reflns_theta_min         2.662
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    19.548
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.99a (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    1.876
_exptl_crystal_description       prism
_exptl_crystal_F_000             5696
_exptl_crystal_recrystallization_method 'Solvent evaporation'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.516
_refine_diff_density_min         -1.438
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         9385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0558P)²+31.2838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0914
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8936
_reflns_number_total             9385
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cp00286h3.cif
_cod_data_source_block           1ver0-18009_art-017
_cod_original_cell_volume        10410.92(16)
_cod_database_code               7244606
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C48 H40 Sb4 O8'
_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   0.304
_shelx_estimated_absorpt_t_min   0.099
_reflns_odcompleteness_completeness 99.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1) = Uanis(O2)
3.a Ternary CH refined with riding coordinates:
 C1B(H1B), C1A(H1A)
3.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C14(H14), C24(H24), C18(H18), C48(H48), C21(H21), C45(H45),
 C12(H12), C17(H17), C15(H15), C36(H36), C11(H11), C46(H46), C26(H26), C29(H29),
  C16(H16), C8(H8), C44(H44), C28(H28), C10(H10), C32(H32), C27(H27), C22(H22),
 C23(H23), C30(H30), C47(H47), C35(H35), C38(H38), C2(H2), C40(H40), C6(H6),
 C34(H34), C42(H42), C33(H33), C5(H5), C9(H9), C4(H4), C3(H3), C41(H41),
 C39(H39)
;
_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 2.641
_oxdiff_exptl_absorpt_empirical_full_min 0.598
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Sb1 Sb 0.70069(2) 0.46644(2) 0.53907(2) 0.00552(7) Uani 1 1 d . . . . .
Sb2 Sb 0.70997(2) 0.50818(2) 0.66822(2) 0.00617(8) Uani 1 1 d . . . . .
Sb3 Sb 0.72141(2) 0.65200(2) 0.59917(2) 0.00637(7) Uani 1 1 d . . . . .
Sb4 Sb 0.68991(2) 0.32133(2) 0.60788(2) 0.00618(7) Uani 1 1 d . . . . .
Cl1A Cl 0.91291(7) 0.31612(9) 0.66463(5) 0.0413(3) Uani 1 1 d . . . . .
Cl2A Cl 0.95544(7) 0.51617(10) 0.68137(4) 0.0397(3) Uani 1 1 d . . . . .
Cl2B Cl 0.83644(8) 0.85430(9) 0.70830(4) 0.0420(3) Uani 1 1 d . . . . .
Cl3B Cl 0.81366(9) 0.74523(11) 0.76929(5) 0.0533(4) Uani 1 1 d . . . . .
Cl48 Cl 0.94380(8) 0.42460(13) 0.60666(4) 0.0549(4) Uani 1 1 d . . . . .
Cl1B Cl 0.92604(8) 0.70959(15) 0.75360(6) 0.0673(5) Uani 1 1 d . . . . .
O2 O 0.65273(12) 0.54325(18) 0.60357(7) 0.0070(4) Uani 1 1 d . . . . .
O1 O 0.64385(12) 0.45928(18) 0.57651(7) 0.0070(4) Uani 1 1 d . . . . .
O6 O 0.67849(12) 0.3739(2) 0.65534(8) 0.0090(5) Uani 1 1 d . . . . .
O4 O 0.76722(12) 0.50651(18) 0.60197(8) 0.0075(5) Uani 1 1 d . . . . .
O7 O 0.74478(12) 0.6314(2) 0.65732(8) 0.0102(6) Uani 1 1 d . . . . .
O5 O 0.70869(12) 0.33055(19) 0.55910(8) 0.0090(5) Uani 1 1 d . . . . .
O8 O 0.69221(12) 0.60899(19) 0.54282(8) 0.0100(5) Uani 1 1 d . . . . .
O3 O 0.76138(12) 0.44111(19) 0.63295(7) 0.0075(5) Uani 1 1 d . . . . .
C19 C 0.61986(17) 0.4483(3) 0.48553(11) 0.0078(7) Uani 1 1 d . . . . .
C25 C 0.60136(17) 0.2501(3) 0.58749(12) 0.0095(8) Uani 1 1 d . . . . .
C43 C 0.63286(17) 0.5585(3) 0.68185(11) 0.0091(8) Uani 1 1 d . . . . .
C31 C 0.75721(18) 0.2106(3) 0.63578(12) 0.0120(8) Uani 1 1 d . . . . .
C20 C 0.56430(19) 0.4990(3) 0.47991(12) 0.0131(8) Uani 1 1 d . . . . .
H20 H 0.5620 0.5414 0.5003 0.016 Uiso 1 1 calc R U . . .
C13 C 0.77781(17) 0.4593(3) 0.52094(11) 0.0097(8) Uani 1 1 d . . . . .
C37 C 0.78289(19) 0.4821(3) 0.72511(12) 0.0115(8) Uani 1 1 d . . . . .
C1 C 0.80394(18) 0.7255(3) 0.60167(12) 0.0118(8) Uani 1 1 d . . . . .
C14 C 0.80174(19) 0.5440(3) 0.51033(12) 0.0130(8) Uani 1 1 d . . . . .
H14 H 0.7847 0.6060 0.5126 0.016 Uiso 1 1 calc R U . . .
C7 C 0.65434(18) 0.7650(3) 0.58981(11) 0.0108(8) Uani 1 1 d . . . . .
C24 C 0.62275(19) 0.3867(3) 0.45562(12) 0.0136(8) Uani 1 1 d . . . . .
H24 H 0.6606 0.3521 0.4596 0.016 Uiso 1 1 calc R U . . .
C18 C 0.80348(18) 0.3687(3) 0.51786(12) 0.0124(8) Uani 1 1 d . . . . .
H18 H 0.7877 0.3108 0.5253 0.015 Uiso 1 1 calc R U . . .
C48 C 0.6201(2) 0.6578(3) 0.68244(13) 0.0169(9) Uani 1 1 d . . . . .
H48 H 0.6470 0.7050 0.6778 0.020 Uiso 1 1 calc R U . . .
C21 C 0.51217(19) 0.4865(3) 0.44389(13) 0.0183(9) Uani 1 1 d . . . . .
H21 H 0.4741 0.5207 0.4397 0.022 Uiso 1 1 calc R U . . .
C45 C 0.5429(2) 0.5205(4) 0.69762(14) 0.0233(10) Uani 1 1 d . . . . .
H45 H 0.5167 0.4734 0.7030 0.028 Uiso 1 1 calc R U . . .
C12 C 0.6756(2) 0.8607(3) 0.60220(12) 0.0149(9) Uani 1 1 d . . . . .
H12 H 0.7193 0.8740 0.6152 0.018 Uiso 1 1 calc R U . . .
C17 C 0.85201(19) 0.3625(3) 0.50400(13) 0.0154(9) Uani 1 1 d . . . . .
H17 H 0.8693 0.3005 0.5018 0.018 Uiso 1 1 calc R U . . .
C15 C 0.85021(19) 0.5381(3) 0.49656(12) 0.0137(8) Uani 1 1 d . . . . .
H15 H 0.8663 0.5960 0.4894 0.016 Uiso 1 1 calc R U . . .
C36 C 0.7709(2) 0.1431(3) 0.61120(15) 0.0216(10) Uani 1 1 d . . . . .
H36 H 0.7494 0.1461 0.5828 0.026 Uiso 1 1 calc R U . . .
C11 C 0.6317(2) 0.9354(3) 0.59509(13) 0.0211(10) Uani 1 1 d . . . . .
H11 H 0.6456 1.0002 0.6035 0.025 Uiso 1 1 calc R U . . .
C46 C 0.5294(2) 0.6180(4) 0.69792(14) 0.0228(10) Uani 1 1 d . . . . .
H46 H 0.4941 0.6383 0.7036 0.027 Uiso 1 1 calc R U . . .
C26 C 0.5906(2) 0.1941(3) 0.61671(13) 0.0151(9) Uani 1 1 d . . . . .
H26 H 0.6233 0.1852 0.6425 0.018 Uiso 1 1 calc R U . . .
C29 C 0.4955(2) 0.2204(3) 0.54159(13) 0.0212(10) Uani 1 1 d . . . . .
H29 H 0.4627 0.2297 0.5159 0.025 Uiso 1 1 calc R U . . .
C16 C 0.87538(18) 0.4478(3) 0.49323(12) 0.0140(8) Uani 1 1 d . . . . .
H16 H 0.9085 0.4438 0.4836 0.017 Uiso 1 1 calc R U . . .
C8 C 0.59022(19) 0.7458(3) 0.57091(13) 0.0168(9) Uani 1 1 d . . . . .
H8 H 0.5758 0.6812 0.5626 0.020 Uiso 1 1 calc R U . . .
C44 C 0.59464(19) 0.4890(3) 0.68952(13) 0.0170(9) Uani 1 1 d . . . . .
H44 H 0.6036 0.4211 0.6892 0.020 Uiso 1 1 calc R U . . .
C28 C 0.4844(2) 0.1646(3) 0.57031(14) 0.0193(9) Uani 1 1 d . . . . .
H28 H 0.4443 0.1354 0.5642 0.023 Uiso 1 1 calc R U . . .
C10 C 0.5681(2) 0.9168(4) 0.57591(13) 0.0230(10) Uani 1 1 d . . . . .
H10 H 0.5386 0.9689 0.5707 0.028 Uiso 1 1 calc R U . . .
C32 C 0.7879(2) 0.2056(3) 0.67712(13) 0.0198(9) Uani 1 1 d . . . . .
H32 H 0.7778 0.2509 0.6939 0.024 Uiso 1 1 calc R U . . .
C27 C 0.5317(2) 0.1513(3) 0.60795(14) 0.0198(10) Uani 1 1 d . . . . .
H27 H 0.5241 0.1131 0.6277 0.024 Uiso 1 1 calc R U . . .
C22 C 0.51550(19) 0.4249(3) 0.41433(12) 0.0178(9) Uani 1 1 d . . . . .
H22 H 0.4797 0.4166 0.3900 0.021 Uiso 1 1 calc R U . . .
C23 C 0.5707(2) 0.3752(3) 0.41991(13) 0.0190(9) Uani 1 1 d . . . . .
H23 H 0.5729 0.3334 0.3994 0.023 Uiso 1 1 calc R U . . .
C30 C 0.55398(19) 0.2629(3) 0.54992(12) 0.0148(8) Uani 1 1 d . . . . .
H30 H 0.5614 0.3005 0.5300 0.018 Uiso 1 1 calc R U . . .
C47 C 0.5676(2) 0.6877(3) 0.68990(15) 0.0227(10) Uani 1 1 d . . . . .
H47 H 0.5578 0.7554 0.6895 0.027 Uiso 1 1 calc R U . . .
C35 C 0.8159(2) 0.0715(4) 0.62837(17) 0.0288(11) Uani 1 1 d . . . . .
H35 H 0.8249 0.0247 0.6117 0.035 Uiso 1 1 calc R U . . .
C38 C 0.8417(2) 0.4519(4) 0.72825(14) 0.0284(12) Uani 1 1 d . . . . .
H38 H 0.8510 0.4431 0.7049 0.034 Uiso 1 1 calc R U . . .
C2 C 0.8008(2) 0.7830(3) 0.56954(16) 0.0257(11) Uani 1 1 d . . . . .
H2 H 0.7626 0.7867 0.5465 0.031 Uiso 1 1 calc R U . . .
C40 C 0.8749(2) 0.4476(4) 0.80036(14) 0.0273(11) Uani 1 1 d . . . . .
H40 H 0.9066 0.4365 0.8263 0.033 Uiso 1 1 calc R U . . .
C6 C 0.8598(2) 0.7196(4) 0.63517(14) 0.0234(10) Uani 1 1 d . . . . .
H6 H 0.8625 0.6793 0.6573 0.028 Uiso 1 1 calc R U . . .
C34 C 0.8479(2) 0.0680(4) 0.66974(17) 0.0303(12) Uani 1 1 d . . . . .
H34 H 0.8797 0.0200 0.6813 0.036 Uiso 1 1 calc R U . . .
C42 C 0.7695(2) 0.4948(4) 0.75917(14) 0.0257(11) Uani 1 1 d . . . . .
H42 H 0.7288 0.5157 0.7567 0.031 Uiso 1 1 calc R U . . .
C33 C 0.8340(2) 0.1334(4) 0.69436(15) 0.0282(12) Uani 1 1 d . . . . .
H33 H 0.8554 0.1296 0.7228 0.034 Uiso 1 1 calc R U . . .
C5 C 0.9118(2) 0.7730(4) 0.63614(16) 0.0343(13) Uani 1 1 d . . . . .
H5 H 0.9501 0.7694 0.6591 0.041 Uiso 1 1 calc R U . . .
C9 C 0.5473(2) 0.8223(3) 0.56432(15) 0.0242(10) Uani 1 1 d . . . . .
H9 H 0.5035 0.8095 0.5518 0.029 Uiso 1 1 calc R U . . .
C1B C 0.8456(2) 0.7406(3) 0.73260(14) 0.0243(10) Uani 1 1 d . . . . .
H1B H 0.8225 0.6897 0.7123 0.029 Uiso 1 1 calc R U . . .
C4 C 0.9082(2) 0.8303(4) 0.60437(18) 0.0335(13) Uani 1 1 d . . . . .
H4 H 0.9439 0.8671 0.6054 0.040 Uiso 1 1 calc R U . . .
C3 C 0.8529(2) 0.8354(4) 0.57055(19) 0.0356(14) Uani 1 1 d . . . . .
H3 H 0.8507 0.8745 0.5482 0.043 Uiso 1 1 calc R U . . .
C41 C 0.8154(2) 0.4773(4) 0.79675(14) 0.0309(12) Uani 1 1 d . . . . .
H41 H 0.8061 0.4856 0.8202 0.037 Uiso 1 1 calc R U . . .
C1A C 0.9122(2) 0.4317(3) 0.64385(15) 0.0245(10) Uani 1 1 d . . . . .
H1A H 0.8676 0.4548 0.6311 0.029 Uiso 1 1 calc R U . . .
C39 C 0.8879(2) 0.4341(5) 0.76692(15) 0.0392(14) Uani 1 1 d . . . . .
H39 H 0.9286 0.4125 0.7696 0.047 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'
Cl Cl 0.3639 0.7018 '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'
Sb Sb -0.0562 5.8946 '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
Sb3 Sb1 Sb4 90.208(8) . . ?
O1 Sb1 Sb3 66.34(6) . . ?
O1 Sb1 Sb4 43.45(6) . . ?
O1 Sb1 O4 74.46(9) . . ?
O4 Sb1 Sb3 43.43(6) . . ?
O4 Sb1 Sb4 66.77(6) . . ?
O5 Sb1 Sb3 121.46(8) . . ?
O5 Sb1 Sb4 34.22(8) . . ?
O5 Sb1 O1 74.34(10) . . ?
O5 Sb1 O4 85.97(10) . . ?
O5 Sb1 C19 98.55(13) . . ?
O5 Sb1 C13 95.57(13) . . ?
O8 Sb1 Sb3 34.33(7) . . ?
O8 Sb1 Sb4 120.82(8) . . ?
O8 Sb1 O1 84.52(10) . . ?
O8 Sb1 O4 74.83(9) . . ?
O8 Sb1 O5 154.65(11) . . ?
O8 Sb1 C19 95.88(12) . . ?
O8 Sb1 C13 100.61(14) . . ?
C19 Sb1 Sb3 123.41(10) . . ?
C19 Sb1 Sb4 108.92(10) . . ?
C19 Sb1 O1 91.76(12) . . ?
C19 Sb1 O4 163.87(12) . . ?
C13 Sb1 Sb3 108.38(11) . . ?
C13 Sb1 Sb4 121.60(10) . . ?
C13 Sb1 O1 161.53(12) . . ?
C13 Sb1 O4 89.65(12) . . ?
C13 Sb1 C19 105.21(14) . . ?
Sb3 Sb2 Sb4 89.809(8) . . ?
O2 Sb2 Sb3 42.82(7) . . ?
O2 Sb2 Sb4 66.45(6) . . ?
O6 Sb2 Sb3 120.97(7) . . ?
O6 Sb2 Sb4 33.58(8) . . ?
O6 Sb2 O2 86.45(10) . . ?
O6 Sb2 O7 153.49(11) . . ?
O6 Sb2 O3 73.16(10) . . ?
O6 Sb2 C43 95.26(13) . . ?
O6 Sb2 C37 98.90(13) . . ?
O7 Sb2 Sb3 34.24(7) . . ?
O7 Sb2 Sb4 120.05(8) . . ?
O7 Sb2 O2 74.47(10) . . ?
O7 Sb2 O3 83.87(10) . . ?
O7 Sb2 C43 102.04(13) . . ?
O7 Sb2 C37 95.98(13) . . ?
O3 Sb2 Sb3 66.37(6) . . ?
O3 Sb2 Sb4 43.40(7) . . ?
O3 Sb2 O2 74.14(9) . . ?
C43 Sb2 Sb3 107.41(10) . . ?
C43 Sb2 Sb4 119.19(10) . . ?
C43 Sb2 O2 87.71(12) . . ?
C43 Sb2 O3 158.80(12) . . ?
C37 Sb2 Sb3 124.90(11) . . ?
C37 Sb2 Sb4 111.59(11) . . ?
C37 Sb2 O2 165.91(13) . . ?
C37 Sb2 O3 94.82(13) . . ?
C37 Sb2 C43 104.65(15) . . ?
Sb1 Sb3 Sb2 90.157(8) . . ?
O2 Sb3 Sb1 66.28(6) . . ?
O2 Sb3 Sb2 43.39(6) . . ?
O2 Sb3 O4 74.77(9) . . ?
O4 Sb3 Sb1 44.07(7) . . ?
O4 Sb3 Sb2 66.63(7) . . ?
O7 Sb3 Sb1 120.42(8) . . ?
O7 Sb3 Sb2 34.18(8) . . ?
O7 Sb3 O2 74.96(10) . . ?
O7 Sb3 O4 83.86(11) . . ?
O7 Sb3 C1 98.47(13) . . ?
O7 Sb3 C7 99.13(13) . . ?
O8 Sb3 Sb1 34.37(8) . . ?
O8 Sb3 Sb2 120.72(8) . . ?
O8 Sb3 O2 84.38(10) . . ?
O8 Sb3 O4 75.48(10) . . ?
O8 Sb3 O7 153.99(11) . . ?
O8 Sb3 C1 97.59(13) . . ?
O8 Sb3 C7 96.53(13) . . ?
C1 Sb3 Sb1 107.39(11) . . ?
C1 Sb3 Sb2 125.93(11) . . ?
C1 Sb3 O2 164.91(13) . . ?
C1 Sb3 O4 91.18(13) . . ?
C7 Sb3 Sb1 123.48(11) . . ?
C7 Sb3 Sb2 107.11(11) . . ?
C7 Sb3 O2 90.23(13) . . ?
C7 Sb3 O4 163.48(13) . . ?
C7 Sb3 C1 104.34(15) . . ?
Sb1 Sb4 Sb2 89.825(8) . . ?
O1 Sb4 Sb1 42.65(7) . . ?
O1 Sb4 Sb2 66.23(6) . . ?
O1 Sb4 O3 73.86(9) . . ?
O6 Sb4 Sb1 120.94(8) . . ?
O6 Sb4 Sb2 33.61(8) . . ?
O6 Sb4 O1 86.30(10) . . ?
O6 Sb4 O5 154.53(11) . . ?
O6 Sb4 O3 72.88(10) . . ?
O6 Sb4 C25 92.17(13) . . ?
O6 Sb4 C31 99.57(14) . . ?
O5 Sb4 Sb1 34.40(8) . . ?
O5 Sb4 Sb2 121.32(8) . . ?
O5 Sb4 O1 73.74(10) . . ?
O5 Sb4 O3 86.23(10) . . ?
O5 Sb4 C25 103.39(13) . . ?
O5 Sb4 C31 95.61(13) . . ?
O3 Sb4 Sb1 66.71(6) . . ?
O3 Sb4 Sb2 43.09(7) . . ?
C25 Sb4 Sb1 111.10(11) . . ?
C25 Sb4 Sb2 117.46(10) . . ?
C25 Sb4 O1 90.33(12) . . ?
C25 Sb4 O3 158.62(12) . . ?
C25 Sb4 C31 105.44(15) . . ?
C31 Sb4 Sb1 122.67(11) . . ?
C31 Sb4 Sb2 110.57(11) . . ?
C31 Sb4 O1 162.83(13) . . ?
C31 Sb4 O3 92.33(13) . . ?
Sb3 O2 Sb2 93.79(9) . . ?
O1 O2 Sb2 113.47(17) . . ?
O1 O2 Sb3 113.47(18) . . ?
Sb1 O1 Sb4 93.91(9) . . ?
O2 O1 Sb1 113.91(18) . . ?
O2 O1 Sb4 113.85(17) . . ?
Sb4 O6 Sb2 112.81(13) . . ?
Sb3 O4 Sb1 92.50(9) . . ?
O3 O4 Sb1 112.78(17) . . ?
O3 O4 Sb3 113.29(18) . . ?
Sb2 O7 Sb3 111.57(12) . . ?
Sb4 O5 Sb1 111.38(13) . . ?
Sb3 O8 Sb1 111.30(12) . . ?
Sb2 O3 Sb4 93.52(10) . . ?
O4 O3 Sb2 113.70(17) . . ?
O4 O3 Sb4 113.72(17) . . ?
C20 C19 Sb1 120.6(3) . . ?
C24 C19 Sb1 119.3(3) . . ?
C24 C19 C20 120.1(3) . . ?
C26 C25 Sb4 114.5(3) . . ?
C30 C25 Sb4 124.9(3) . . ?
C30 C25 C26 120.3(4) . . ?
C48 C43 Sb2 121.2(3) . . ?
C48 C43 C44 120.6(4) . . ?
C44 C43 Sb2 118.1(3) . . ?
C36 C31 Sb4 118.2(3) . . ?
C32 C31 Sb4 121.5(3) . . ?
C32 C31 C36 120.3(4) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.0(4) . . ?
C21 C20 H20 120.5 . . ?
C14 C13 Sb1 120.8(3) . . ?
C18 C13 Sb1 119.8(3) . . ?
C18 C13 C14 119.4(4) . . ?
C38 C37 Sb2 121.2(3) . . ?
C38 C37 C42 120.6(4) . . ?
C42 C37 Sb2 118.1(3) . . ?
C2 C1 Sb3 118.5(3) . . ?
C2 C1 C6 119.8(4) . . ?
C6 C1 Sb3 121.7(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C12 C7 Sb3 118.9(3) . . ?
C8 C7 Sb3 120.8(3) . . ?
C8 C7 C12 120.2(4) . . ?
C19 C24 H24 119.8 . . ?
C19 C24 C23 120.3(4) . . ?
C23 C24 H24 119.8 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.4(4) . . ?
C17 C18 H18 119.8 . . ?
C43 C48 H48 120.3 . . ?
C43 C48 C47 119.5(4) . . ?
C47 C48 H48 120.3 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.5(4) . . ?
C22 C21 H21 119.8 . . ?
C46 C45 H45 119.5 . . ?
C46 C45 C44 121.0(4) . . ?
C44 C45 H45 119.5 . . ?
C7 C12 H12 120.5 . . ?
C11 C12 C7 119.0(4) . . ?
C11 C12 H12 120.5 . . ?
C18 C17 H17 120.1 . . ?
C18 C17 C16 119.7(4) . . ?
C16 C17 H17 120.1 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(4) . . ?
C16 C15 H15 119.9 . . ?
C31 C36 H36 120.1 . . ?
C35 C36 C31 119.7(4) . . ?
C35 C36 H36 120.1 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.9(4) . . ?
C10 C11 H11 119.6 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 119.9(4) . . ?
C47 C46 H46 120.0 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.7(4) . . ?
C27 C26 H26 120.1 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 119.9(4) . . ?
C15 C16 H16 120.0 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(4) . . ?
C9 C8 H8 120.3 . . ?
C43 C44 C45 119.0(4) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C29 C28 H28 119.9 . . ?
C29 C28 C27 120.2(4) . . ?
C27 C28 H28 119.9 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0(4) . . ?
C9 C10 H10 120.0 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.7(5) . . ?
C33 C32 H32 120.1 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.7(4) . . ?
C28 C27 H27 120.1 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C24 C23 H23 120.1 . . ?
C22 C23 C24 119.7(4) . . ?
C22 C23 H23 120.1 . . ?
C25 C30 C29 119.6(4) . . ?
C25 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C48 C47 C46 119.9(4) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C36 C35 H35 119.9 . . ?
C34 C35 C36 120.1(5) . . ?
C34 C35 H35 119.9 . . ?
C37 C38 H38 120.7 . . ?
C37 C38 C39 118.5(5) . . ?
C39 C38 H38 120.7 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(5) . . ?
C3 C2 H2 119.8 . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.1(4) . . ?
C1 C6 H6 120.2 . . ?
C1 C6 C5 119.5(5) . . ?
C5 C6 H6 120.2 . . ?
C35 C34 H34 119.7 . . ?
C33 C34 C35 120.6(4) . . ?
C33 C34 H34 119.7 . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 120.0(5) . . ?
C41 C42 H42 120.0 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.5(5) . . ?
C34 C33 H33 120.2 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.4(5) . . ?
C4 C5 H5 119.8 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9 119.7 . . ?
Cl2B C1B Cl1B 109.4(3) . . ?
Cl2B C1B H1B 108.7 . . ?
Cl3B C1B Cl2B 109.9(3) . . ?
Cl3B C1B Cl1B 111.3(3) . . ?
Cl3B C1B H1B 108.7 . . ?
Cl1B C1B H1B 108.7 . . ?
C5 C4 H4 119.8 . . ?
C5 C4 C3 120.4(5) . . ?
C3 C4 H4 119.8 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.5(5) . . ?
C4 C3 H3 120.3 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 119.9(5) . . ?
C42 C41 H41 120.0 . . ?
Cl1A C1A Cl2A 110.7(3) . . ?
Cl1A C1A Cl48 109.8(3) . . ?
Cl1A C1A H1A 108.7 . . ?
Cl2A C1A H1A 108.7 . . ?
Cl48 C1A Cl2A 110.1(2) . . ?
Cl48 C1A H1A 108.7 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.7(5) . . ?
C40 C39 H39 119.6 . . ?
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
Sb1 Sb3 3.2431(3) . ?
Sb1 Sb4 3.2511(3) . ?
Sb1 O1 2.208(3) . ?
Sb1 O4 2.258(3) . ?
Sb1 O5 1.972(3) . ?
Sb1 O8 1.965(3) . ?
Sb1 C19 2.115(4) . ?
Sb1 C13 2.112(4) . ?
Sb2 Sb3 3.2530(3) . ?
Sb2 Sb4 3.2639(3) . ?
Sb2 O2 2.240(2) . ?
Sb2 O6 1.960(3) . ?
Sb2 O7 1.965(3) . ?
Sb2 O3 2.234(3) . ?
Sb2 C43 2.125(4) . ?
Sb2 C37 2.118(4) . ?
Sb3 O2 2.216(3) . ?
Sb3 O4 2.232(3) . ?
Sb3 O7 1.968(3) . ?
Sb3 O8 1.963(3) . ?
Sb3 C1 2.117(4) . ?
Sb3 C7 2.114(4) . ?
Sb4 O1 2.241(2) . ?
Sb4 O6 1.959(3) . ?
Sb4 O5 1.964(3) . ?
Sb4 O3 2.247(3) . ?
Sb4 C25 2.117(4) . ?
Sb4 C31 2.120(4) . ?
Cl1A C1A 1.743(5) . ?
Cl2A C1A 1.763(5) . ?
Cl2B C1B 1.754(5) . ?
Cl3B C1B 1.738(5) . ?
Cl48 C1A 1.751(5) . ?
Cl1B C1B 1.760(5) . ?
O2 O1 1.466(3) . ?
O4 O3 1.472(3) . ?
C19 C20 1.397(6) . ?
C19 C24 1.387(6) . ?
C25 C26 1.395(6) . ?
C25 C30 1.383(6) . ?
C43 C48 1.389(6) . ?
C43 C44 1.390(6) . ?
C31 C36 1.393(6) . ?
C31 C32 1.381(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(6) . ?
C13 C14 1.394(6) . ?
C13 C18 1.392(6) . ?
C37 C38 1.376(6) . ?
C37 C42 1.382(6) . ?
C1 C2 1.374(6) . ?
C1 C6 1.385(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(6) . ?
C7 C12 1.406(6) . ?
C7 C8 1.391(6) . ?
C24 H24 0.9500 . ?
C24 C23 1.388(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.387(6) . ?
C48 H48 0.9500 . ?
C48 C47 1.393(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.368(7) . ?
C45 C44 1.396(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.387(6) . ?
C17 H17 0.9500 . ?
C17 C16 1.397(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(6) . ?
C36 H36 0.9500 . ?
C36 C35 1.384(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.379(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.397(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.395(6) . ?
C29 H29 0.9500 . ?
C29 C28 1.382(7) . ?
C29 C30 1.388(6) . ?
C16 H16 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.392(6) . ?
C44 H44 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.385(7) . ?
C10 H10 0.9500 . ?
C10 C9 1.383(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.406(6) . ?
C27 H27 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.384(6) . ?
C23 H23 0.9500 . ?
C30 H30 0.9500 . ?
C47 H47 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.384(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.409(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(7) . ?
C40 C39 1.358(7) . ?
C6 H6 0.9500 . ?
C6 C5 1.389(7) . ?
C34 H34 0.9500 . ?
C34 C33 1.378(8) . ?
C42 H42 0.9500 . ?
C42 C41 1.379(6) . ?
C33 H33 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.360(8) . ?
C9 H9 0.9500 . ?
C1B H1B 1.0000 . ?
C4 H4 0.9500 . ?
C4 C3 1.383(8) . ?
C3 H3 0.9500 . ?
C41 H41 0.9500 . ?
C1A H1A 1.0000 . ?
C39 H39 0.9500 . ?
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
Sb1 O4 O3 Sb2 -104.37(16) . . . . ?
Sb1 O4 O3 Sb4 1.1(2) . . . . ?
Sb1 C19 C20 C21 178.9(3) . . . . ?
Sb1 C19 C24 C23 -178.7(3) . . . . ?
Sb1 C13 C14 C15 -176.7(3) . . . . ?
Sb1 C13 C18 C17 176.7(3) . . . . ?
Sb2 O2 O1 Sb1 -105.99(16) . . . . ?
Sb2 O2 O1 Sb4 0.1(2) . . . . ?
Sb2 C43 C48 C47 177.4(3) . . . . ?
Sb2 C43 C44 C45 -178.6(3) . . . . ?
Sb2 C37 C38 C39 -178.9(4) . . . . ?
Sb2 C37 C42 C41 179.1(4) . . . . ?
Sb3 O2 O1 Sb1 -0.5(2) . . . . ?
Sb3 O2 O1 Sb4 105.60(16) . . . . ?
Sb3 O4 O3 Sb2 -0.9(2) . . . . ?
Sb3 O4 O3 Sb4 104.51(16) . . . . ?
Sb3 C1 C2 C3 177.5(4) . . . . ?
Sb3 C1 C6 C5 -176.9(4) . . . . ?
Sb3 C7 C12 C11 178.3(3) . . . . ?
Sb3 C7 C8 C9 -178.5(3) . . . . ?
Sb4 C25 C26 C27 174.0(3) . . . . ?
Sb4 C25 C30 C29 -173.0(3) . . . . ?
Sb4 C31 C36 C35 178.1(3) . . . . ?
Sb4 C31 C32 C33 -177.5(3) . . . . ?
C19 C20 C21 C22 0.1(7) . . . . ?
C19 C24 C23 C22 -0.6(7) . . . . ?
C25 C26 C27 C28 0.0(7) . . . . ?
C43 C48 C47 C46 1.9(7) . . . . ?
C31 C36 C35 C34 -1.0(7) . . . . ?
C31 C32 C33 C34 -0.2(7) . . . . ?
C20 C19 C24 C23 0.3(6) . . . . ?
C20 C21 C22 C23 -0.4(7) . . . . ?
C13 C14 C15 C16 0.0(6) . . . . ?
C13 C18 C17 C16 0.2(6) . . . . ?
C37 C38 C39 C40 -0.7(9) . . . . ?
C37 C42 C41 C40 0.4(8) . . . . ?
C1 C2 C3 C4 -0.6(8) . . . . ?
C1 C6 C5 C4 -0.4(8) . . . . ?
C14 C13 C18 C17 -0.6(6) . . . . ?
C14 C15 C16 C17 -0.3(6) . . . . ?
C7 C12 C11 C10 -0.5(6) . . . . ?
C7 C8 C9 C10 0.9(7) . . . . ?
C24 C19 C20 C21 0.0(6) . . . . ?
C18 C13 C14 C15 0.5(6) . . . . ?
C18 C17 C16 C15 0.2(6) . . . . ?
C48 C43 C44 C45 0.4(6) . . . . ?
C21 C22 C23 C24 0.7(7) . . . . ?
C45 C46 C47 C48 -1.3(7) . . . . ?
C12 C7 C8 C9 0.1(6) . . . . ?
C12 C11 C10 C9 1.5(7) . . . . ?
C36 C31 C32 C33 1.3(7) . . . . ?
C36 C35 C34 C33 2.0(8) . . . . ?
C11 C10 C9 C8 -1.7(7) . . . . ?
C46 C45 C44 C43 0.3(7) . . . . ?
C26 C25 C30 C29 0.6(6) . . . . ?
C29 C28 C27 C26 -0.2(7) . . . . ?
C8 C7 C12 C11 -0.3(6) . . . . ?
C44 C43 C48 C47 -1.5(6) . . . . ?
C44 C45 C46 C47 0.2(7) . . . . ?
C28 C29 C30 C25 -0.7(7) . . . . ?
C32 C31 C36 C35 -0.7(7) . . . . ?
C30 C25 C26 C27 -0.2(6) . . . . ?
C30 C29 C28 C27 0.5(7) . . . . ?
C35 C34 C33 C32 -1.4(7) . . . . ?
C38 C37 C42 C41 0.1(8) . . . . ?
C2 C1 C6 C5 0.9(7) . . . . ?
C6 C1 C2 C3 -0.4(7) . . . . ?
C6 C5 C4 C3 -0.7(8) . . . . ?
C42 C37 C38 C39 0.0(8) . . . . ?
C5 C4 C3 C2 1.2(8) . . . . ?
C41 C40 C39 C38 1.2(9) . . . . ?
C39 C40 C41 C42 -1.0(9) . . . . ?
