#------------------------------------------------------------------------------
#$Date: 2025-11-29 18:54:20 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303573 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/57/1575724.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_1575724
loop_
_publ_author_name
'Goudarzi, Mehri'
'Alagiyawanna, Anuruddha'
'Serafino, Andrea'
'Rizzato, Silvia'
'Bertocchi, Francesco'
'Terenziani, Francesca'
'Santoro, Stefano'
'Qin, Wenling'
'Cera, Gianpiero'
'Pirovano, Valentina'
_publ_section_title
;
 Enantioselective gold(I)-catalysed alkyne hydroarylations for inherently
 chiral calix[4]arenes.
;
_journal_issue                   84
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              16380
_journal_page_last               16383
_journal_paper_doi               10.1039/d5cc04405g
_journal_volume                  61
_journal_year                    2025
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C48 H51 Cl O4'
_chemical_formula_sum            'C48 H51 Cl O4'
_chemical_formula_weight         727.34
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2025-07-28 deposited with the CCDC.	2025-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.830(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6274(4)
_cell_length_b                   11.9127(2)
_cell_length_c                   22.8375(6)
_cell_measurement_reflns_used    30867
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      51.430
_cell_measurement_theta_min      2.945
_cell_measurement_wavelength     1.54184
_cell_volume                     4023.99(18)
_computing_data_collection       'CrysAlis PRO; Rigaku OD, 2023'
_computing_data_reduction        'CrysAlis PRO; Rigaku OD, 2023'
_computing_molecular_graphics    'VESTA 3(Momma et al., 2011)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.2(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9943
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  72.00   0.50    0.22    --   -0.55  57.00-120.00  172
  2  ω    -14.00  72.00   0.50    0.22    --   -0.55  57.00  90.00  172
  3  ω    -26.00  20.00   0.50    0.22    --  -54.78  17.00 177.00   92
  4  ω    -10.00  74.00   0.50    0.22    --   -0.55  17.00 177.00  168
  5  ω     43.00 128.00   0.50    0.22    --   53.69  17.00 177.00  170
  6  ω    -18.00  42.00   0.50    0.22    --   53.69 -38.00  30.00  120
  7  ω    -21.00  24.00   0.50    0.22    --   53.69 -17.00   7.00   90
  8  ω    -21.00  25.00   0.50    0.22    --   53.69 -19.00-120.00   92
  9  ω    -18.00  65.00   0.50    0.22    --   53.69 -57.00 -90.00  166
 10  ω     34.00 100.00   0.50    0.22    --   53.69-125.00-180.00  132
 11  ω     34.00 100.00   0.50    0.22    --   53.69-125.00 -90.00  132
 12  ω     34.00 100.00   0.50    0.22    --   53.69-125.00  30.00  132
 13  ω     -1.00  86.00   0.50    0.22    --   53.69 -99.00  30.00  174
 14  ω    -75.00  10.00   0.50    0.22    --   -0.55 -17.00   7.00  170
 15  ω    -73.00  21.00   0.50    0.22    --   -0.55 -77.00 -30.00  188
 16  ω    -86.00 -13.00   0.50    0.22    --  -54.78 125.00  60.00  146
 17  ω    -86.00 -13.00   0.50    0.22    --  -54.78 125.00 150.00  146
 18  ω   -128.00 -44.00   0.50    0.22    --  -54.78 -17.00   7.00  168
 19  ω   -126.00 -33.00   0.50    0.22    --  -54.78 -77.00  30.00  186
 20  ω   -126.00 -33.00   0.50    0.22    --  -54.78 -77.00   0.00  186
 21  ω   -126.00 -33.00   0.50    0.22    --  -54.78 -77.00  30.00  186
 22  ω   -126.00 -33.00   0.50    0.22    --  -54.78 -77.00   0.00  186
 23  ω   -126.00 -33.00   0.50    0.22    --  -54.78 -77.00 150.00  186
 24  ω   -126.00 -33.00   0.50    0.22    --  -54.78 -77.00 -30.00  186
 25  ω   -126.00 -33.00   0.50    0.22    --  -54.78 -77.00 -30.00  186
 26  ω   -126.00 -33.00   0.50    0.22    --  -54.78 -77.00-180.00  186
 27  ω   -126.00 -33.00   0.50    0.22    --  -54.78 -77.00-180.00  186
 28  ω   -126.00 -33.00   0.50    0.22    --  -54.78 -77.00-120.00  186
 29  ω   -126.00 -33.00   0.50    0.22    --  -54.78 -77.00-120.00  186
 30  ω   -126.00 -33.00   0.50    0.22    --  -54.78 -77.00 -60.00  186
 31  ω   -126.00 -33.00   0.50    0.22    --  -54.78 -77.00 -60.00  186
 32  ω   -126.00 -33.00   0.50    0.22    --  -54.78 -77.00 -90.00  186
 33  ω   -126.00 -33.00   0.50    0.22    --  -54.78 -77.00-150.00  186
 34  ω   -126.00 -33.00   0.50    0.22    --  -54.78 -77.00-150.00  186
 35  ω   -126.00 -33.00   0.50    0.22    --  -54.78 -77.00 -90.00  186
 36  ω   -126.00 -33.00   0.50    0.22    --  -54.78 -77.00  90.00  186
 37  ω   -126.00 -33.00   0.50    0.22    --  -54.78 -77.00  90.00  186
 38  ω   -126.00 -33.00   0.50    0.22    --  -54.78 -77.00 120.00  186
 39  ω   -126.00 -33.00   0.50    0.22    --  -54.78 -77.00 150.00  186
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0794342000
_diffrn_orient_matrix_UB_12      -0.0762198000
_diffrn_orient_matrix_UB_13      -0.0003963000
_diffrn_orient_matrix_UB_21      -0.0492008000
_diffrn_orient_matrix_UB_22      -0.1019715000
_diffrn_orient_matrix_UB_23      0.0156775000
_diffrn_orient_matrix_UB_31      -0.0459601000
_diffrn_orient_matrix_UB_32      -0.0225218000
_diffrn_orient_matrix_UB_33      -0.0695642000
_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  0.1000
_diffrn_reflns_av_sigmaI/netI    0.1092
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            84575
_diffrn_reflns_theta_full        50.3791
_diffrn_reflns_theta_max         51.9351
_diffrn_reflns_theta_min         2.9879
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.01974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.116a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1552
_exptl_crystal_recrystallization_method
'crystallization by slow evaporation from a mixed   n-hexane/isopropanol solution (99.5:0.5, v/v) solution'
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Flack x determined using 2912 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.028(14)
_refine_ls_extinction_coef       0.00019(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     955
_refine_ls_number_reflns         8867
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.073
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1155P)²+0.8453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1757
_reflns_Friedel_coverage         0.876
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                7509
_reflns_number_total             8867
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc04405g2.cif
_cod_data_source_block           2f
_cod_depositor_comments
'Adding full bibliography for 1575724--1575725.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1575724
_oxdiff_exptl_absorpt_empirical_full_min 0.215
_oxdiff_exptl_absorpt_empirical_full_max 20.886
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
Cl1A Cl 0.0998(2) 0.3025(3) -0.16389(12) 0.1212(10) Uani 1 1 d . . . . .
O1A O -0.0042(4) 0.2395(4) 0.2477(2) 0.0761(15) Uani 1 1 d . . . . .
O2A O -0.0421(3) 0.4642(4) 0.3216(2) 0.0610(13) Uani 1 1 d . . . . .
O3A O 0.0823(3) 0.2727(5) 0.4110(2) 0.0726(15) Uani 1 1 d . . . . .
O4A O 0.0966(3) 0.0183(4) 0.3445(2) 0.0699(14) Uani 1 1 d . . . . .
C1A C 0.0994(6) 0.3005(9) -0.0880(4) 0.079(2) Uani 1 1 d . . . . .
C2A C 0.0618(5) 0.3854(8) -0.0662(4) 0.072(2) Uani 1 1 d . . . . .
H2A H 0.0371 0.4458 -0.0919 0.086 Uiso 1 1 calc R U . . .
C3A C 0.0593(4) 0.3848(7) -0.0044(4) 0.062(2) Uani 1 1 d . . . . .
C4A C 0.0250(5) 0.4772(6) 0.0211(4) 0.067(2) Uani 1 1 d . . . . .
H4A H 0.0069 0.542 -0.0023 0.081 Uiso 1 1 calc R U . . .
C5A C 0.0184(4) 0.4726(6) 0.0785(4) 0.0622(19) Uani 1 1 d . . . . .
H5A H -0.0004 0.5361 0.0948 0.075 Uiso 1 1 calc R U . . .
C6A C 0.0395(4) 0.3726(6) 0.1151(3) 0.0517(18) Uani 1 1 d . . . . .
C7A C 0.0164(4) 0.3619(6) 0.1708(3) 0.0552(19) Uani 1 1 d . . . . .
C8A C 0.0268(5) 0.2573(6) 0.1986(3) 0.0566(19) Uani 1 1 d . . . . .
C9A C 0.0746(5) 0.1706(6) 0.1817(3) 0.0595(19) Uani 1 1 d . . . . .
C10A C 0.0982(4) 0.1844(6) 0.1287(3) 0.0579(19) Uani 1 1 d . . . . .
H10A H 0.1288 0.1266 0.1166 0.07 Uiso 1 1 calc R U . . .
C11A C 0.0778(4) 0.2823(6) 0.0925(3) 0.0524(18) Uani 1 1 d . . . . .
C12A C 0.0911(4) 0.2883(6) 0.0324(3) 0.0550(19) Uani 1 1 d . . . . .
C13A C 0.1321(5) 0.2036(7) 0.0089(4) 0.066(2) Uani 1 1 d . . . . .
H13A H 0.1571 0.1419 0.0334 0.079 Uiso 1 1 calc R U . . .
C14A C 0.1360(5) 0.2107(8) -0.0506(4) 0.079(2) Uani 1 1 d . . . . .
H14A H 0.164 0.1537 -0.0655 0.094 Uiso 1 1 calc R U . . .
C15A C -0.0196(5) 0.4579(6) 0.2006(3) 0.064(2) Uani 1 1 d . . . . .
H15A H -0.038 0.5198 0.1716 0.077 Uiso 1 1 calc R U . . .
H15B H -0.0721 0.4326 0.2108 0.077 Uiso 1 1 calc R U . . .
C16A C 0.0533(4) 0.4975(5) 0.2591(3) 0.0492(17) Uani 1 1 d . . . . .
C17A C 0.1358(5) 0.5340(7) 0.2554(4) 0.068(2) Uani 1 1 d . . . . .
H17A H 0.1441 0.5385 0.217 0.082 Uiso 1 1 calc R U . . .
C18A C 0.2049(5) 0.5636(7) 0.3072(5) 0.075(2) Uani 1 1 d . . . . .
H18A H 0.2595 0.5887 0.3039 0.09 Uiso 1 1 calc R U . . .
C19A C 0.1932(5) 0.5560(7) 0.3638(4) 0.071(2) Uani 1 1 d . . . . .
H19A H 0.2408 0.5754 0.3989 0.086 Uiso 1 1 calc R U . . .
C20A C 0.1120(5) 0.5200(6) 0.3706(4) 0.062(2) Uani 1 1 d . . . . .
C21A C 0.0417(4) 0.4959(5) 0.3165(4) 0.0532(19) Uani 1 1 d . . . . .
C22A C 0.1023(5) 0.5065(7) 0.4333(4) 0.075(2) Uani 1 1 d . . . . .
H22A H 0.0414 0.4818 0.4289 0.09 Uiso 1 1 calc R U . . .
H22B H 0.112 0.5784 0.4544 0.09 Uiso 1 1 calc R U . . .
C23A C 0.1698(5) 0.4216(7) 0.4719(3) 0.066(2) Uani 1 1 d . . . . .
C24A C 0.1580(5) 0.3068(7) 0.4574(3) 0.065(2) Uani 1 1 d . . . . .
C25A C 0.2231(6) 0.2274(7) 0.4848(4) 0.075(2) Uani 1 1 d . . . . .
C26A C 0.3003(5) 0.2619(8) 0.5327(4) 0.077(2) Uani 1 1 d . . . . .
H26A H 0.3445 0.2099 0.5526 0.092 Uiso 1 1 calc R U . . .
C27A C 0.3102(6) 0.3720(10) 0.5501(4) 0.089(3) Uani 1 1 d . . . . .
H27A H 0.3603 0.3939 0.5829 0.107 Uiso 1 1 calc R U . . .
C28A C 0.2469(6) 0.4518(9) 0.5196(4) 0.085(3) Uani 1 1 d . . . . .
H28A H 0.2563 0.5267 0.5314 0.102 Uiso 1 1 calc R U . . .
C29A C 0.2164(6) 0.1124(7) 0.4567(4) 0.079(2) Uani 1 1 d . . . . .
H29A H 0.1572 0.0809 0.4516 0.095 Uiso 1 1 calc R U . . .
H29B H 0.2614 0.0635 0.4841 0.095 Uiso 1 1 calc R U . . .
C30A C 0.2313(5) 0.1190(6) 0.3940(4) 0.064(2) Uani 1 1 d . . . . .
C31A C 0.3073(5) 0.1778(7) 0.3888(4) 0.072(2) Uani 1 1 d . . . . .
H31A H 0.3506 0.2052 0.4243 0.086 Uiso 1 1 calc R U . . .
C32A C 0.3177(5) 0.1947(7) 0.3320(4) 0.069(2) Uani 1 1 d . . . . .
H32A H 0.3689 0.2312 0.3292 0.083 Uiso 1 1 calc R U . . .
C33A C 0.2520(5) 0.1576(7) 0.2787(4) 0.063(2) Uani 1 1 d . . . . .
H33A H 0.2584 0.1708 0.2402 0.076 Uiso 1 1 calc R U . . .
C34A C 0.1777(5) 0.1017(6) 0.2828(4) 0.0567(19) Uani 1 1 d . . . . .
C35A C 0.1697(5) 0.0785(6) 0.3398(4) 0.0557(19) Uani 1 1 d . . . . .
C36A C 0.1044(5) 0.0683(6) 0.2230(3) 0.068(2) Uani 1 1 d . . . . .
H36A H 0.1275 0.0115 0.2016 0.082 Uiso 1 1 calc R U . . .
H36B H 0.0531 0.0369 0.2324 0.082 Uiso 1 1 calc R U . . .
C37A C -0.0761(9) 0.1628(13) 0.2363(7) 0.061(5) Uiso 0.51(2) 1 d D . P A 1
H37A H -0.0705 0.1217 0.274 0.073 Uiso 0.51(2) 1 calc R U P A 1
H37B H -0.0718 0.1091 0.2054 0.073 Uiso 0.51(2) 1 calc R U P A 1
C38A C -0.1689(10) 0.2190(15) 0.2137(8) 0.081(6) Uiso 0.51(2) 1 d D . P A 1
H38A H -0.1724 0.2743 0.2441 0.097 Uiso 0.51(2) 1 calc R U P A 1
H38B H -0.1751 0.2583 0.1754 0.097 Uiso 0.51(2) 1 calc R U P A 1
C37C C -0.1138(11) 0.2417(15) 0.2258(8) 0.071(6) Uiso 0.49(2) 1 d . . P A 2
H37C H -0.1345 0.2802 0.2562 0.085 Uiso 0.49(2) 1 calc R U P A 2
H37D H -0.138 0.2801 0.1864 0.085 Uiso 0.49(2) 1 calc R U P A 2
C38C C -0.1435(14) 0.123(2) 0.2199(11) 0.109(9) Uiso 0.49(2) 1 d . . P A 2
H38C H -0.1182 0.0826 0.2586 0.13 Uiso 0.49(2) 1 calc R U P A 2
H38D H -0.1275 0.0847 0.1875 0.13 Uiso 0.49(2) 1 calc R U P A 2
C39A C -0.2470(7) 0.1371(10) 0.2031(6) 0.134(4) Uani 1 1 d D . . . .
H39A H -0.3031 0.1773 0.189 0.201 Uiso 1 1 calc R U . A 1
H39B H -0.2449 0.0831 0.1723 0.201 Uiso 1 1 calc R U . A 1
H39C H -0.2422 0.0991 0.2411 0.201 Uiso 1 1 calc R U . A 1
C40A C 0.1058(6) -0.0999(7) 0.3402(5) 0.092(3) Uani 1 1 d . . . . .
H40A H 0.161 -0.1244 0.3715 0.11 Uiso 1 1 calc R U . . .
H40B H 0.1103 -0.1186 0.3 0.11 Uiso 1 1 calc R U . . .
C41A C 0.0288(8) -0.1583(10) 0.3488(6) 0.134(4) Uani 1 1 d . . . . .
H41A H 0.0345 -0.2378 0.3415 0.161 Uiso 1 1 calc R U . . .
H41B H -0.0258 -0.1318 0.3178 0.161 Uiso 1 1 calc R U . . .
C42A C 0.0184(11) -0.1444(13) 0.4109(6) 0.176(7) Uani 1 1 d . . . . .
H42A H -0.0337 -0.1855 0.4124 0.263 Uiso 1 1 calc R U . . .
H42B H 0.0713 -0.1725 0.442 0.263 Uiso 1 1 calc R U . . .
H42C H 0.0108 -0.0663 0.4183 0.263 Uiso 1 1 calc R U . . .
C43A C 0.0107(7) 0.2402(13) 0.4344(5) 0.132(5) Uani 1 1 d . . . . .
H43A H 0.0328 0.1823 0.4654 0.159 Uiso 1 1 calc R U . . .
H43B H -0.0064 0.3045 0.4542 0.159 Uiso 1 1 calc R U . . .
C44A C -0.0655(8) 0.2003(15) 0.3881(6) 0.161(6) Uani 1 1 d . . . . .
H44A H -0.048 0.135 0.3693 0.194 Uiso 1 1 calc R U . . .
H44B H -0.0854 0.2575 0.3564 0.194 Uiso 1 1 calc R U . . .
C45A C -0.1427(8) 0.1692(15) 0.4084(6) 0.166(6) Uani 1 1 d . . . . .
H45A H -0.1915 0.1428 0.3735 0.248 Uiso 1 1 calc R U . . .
H45B H -0.1248 0.1108 0.4389 0.248 Uiso 1 1 calc R U . . .
H45C H -0.1622 0.2336 0.426 0.248 Uiso 1 1 calc R U . . .
C46A C -0.1030(5) 0.5556(7) 0.3125(5) 0.084(3) Uani 1 1 d . . . . .
H46A H -0.1192 0.5813 0.27 0.101 Uiso 1 1 calc R U . . .
H46B H -0.074 0.6173 0.3393 0.101 Uiso 1 1 calc R U . . .
C47A C -0.1860(6) 0.5210(10) 0.3264(5) 0.105(3) Uani 1 1 d . . . . .
H47A H -0.234 0.5735 0.3064 0.126 Uiso 1 1 calc R U . . .
H47B H -0.2044 0.4478 0.3081 0.126 Uiso 1 1 calc R U . . .
C48A C -0.1776(9) 0.5150(15) 0.3919(7) 0.167(6) Uani 1 1 d . . . . .
H48A H -0.2342 0.4921 0.3961 0.251 Uiso 1 1 calc R U . . .
H48B H -0.1316 0.4614 0.4122 0.251 Uiso 1 1 calc R U . . .
H48C H -0.1612 0.5875 0.4106 0.251 Uiso 1 1 calc R U . . .
Cl2 Cl 0.41514(17) 0.6708(3) 0.66299(11) 0.1114(9) Uani 1 1 d . . . . .
O1B O 0.5167(3) 0.7438(4) 0.2506(2) 0.0663(14) Uani 1 1 d . . . . .
O2B O 0.3939(3) 0.9810(4) 0.1545(2) 0.0616(13) Uani 1 1 d . . . . .
O3B O 0.4040(3) 0.7455(4) 0.0876(2) 0.0680(14) Uani 1 1 d . . . . .
O4B O 0.5441(3) 0.5363(4) 0.1716(2) 0.0599(13) Uani 1 1 d . . . . .
C1B C 0.4197(5) 0.6743(8) 0.5872(3) 0.069(2) Uani 1 1 d . . . . .
C2B C 0.3826(5) 0.7610(8) 0.5500(4) 0.080(2) Uani 1 1 d . . . . .
H2B H 0.3531 0.818 0.5637 0.096 Uiso 1 1 calc R U . . .
C3B C 0.3891(5) 0.7642(7) 0.4898(4) 0.066(2) Uani 1 1 d . . . . .
C4B C 0.3539(6) 0.8532(8) 0.4510(5) 0.092(3) Uani 1 1 d . . . . .
H4B H 0.3192 0.9065 0.4628 0.111 Uiso 1 1 calc R U . . .
C5B C 0.3692(6) 0.8656(7) 0.3940(4) 0.087(3) Uani 1 1 d . . . . .
H5B H 0.3467 0.9289 0.3701 0.105 Uiso 1 1 calc R U . . .
C6B C 0.4157(4) 0.7887(6) 0.3724(3) 0.0567(19) Uani 1 1 d . . . . .
C7B C 0.4376(4) 0.8067(6) 0.3177(3) 0.0557(19) Uani 1 1 d . . . . .
C8B C 0.4855(5) 0.7222(7) 0.3000(3) 0.058(2) Uani 1 1 d . . . . .
C9B C 0.4988(4) 0.6164(6) 0.3275(4) 0.0555(19) Uani 1 1 d . . . . .
C10B C 0.4785(4) 0.6023(6) 0.3815(3) 0.0580(19) Uani 1 1 d . . . . .
H10B H 0.4891 0.5331 0.4013 0.07 Uiso 1 1 calc R U . . .
C11B C 0.4426(4) 0.6891(6) 0.4069(3) 0.0540(19) Uani 1 1 d . . . . .
C12B C 0.4322(4) 0.6805(7) 0.4679(4) 0.060(2) Uani 1 1 d . . . . .
C13B C 0.4670(5) 0.5885(8) 0.5072(4) 0.078(2) Uani 1 1 d . . . . .
H13B H 0.4934 0.5288 0.4931 0.093 Uiso 1 1 calc R U . . .
C14B C 0.4621(5) 0.5866(9) 0.5672(4) 0.082(3) Uani 1 1 d . . . . .
H14B H 0.487 0.5272 0.5936 0.098 Uiso 1 1 calc R U . . .
C15B C 0.4083(5) 0.9098(6) 0.2771(3) 0.062(2) Uani 1 1 d . . . . .
H15C H 0.3949 0.9702 0.3012 0.075 Uiso 1 1 calc R U . . .
H15D H 0.4576 0.9341 0.263 0.075 Uiso 1 1 calc R U . . .
C16B C 0.3257(4) 0.8863(5) 0.2216(3) 0.0510(17) Uani 1 1 d . . . . .
C17B C 0.2538(5) 0.8250(6) 0.2268(4) 0.0609(19) Uani 1 1 d . . . . .
H17B H 0.2544 0.8012 0.2657 0.073 Uiso 1 1 calc R U . . .
C18B C 0.1812(5) 0.7979(7) 0.1761(4) 0.068(2) Uani 1 1 d . . . . .
H18B H 0.1314 0.7614 0.1811 0.082 Uiso 1 1 calc R U . . .
C19B C 0.1824(5) 0.8249(6) 0.1184(4) 0.062(2) Uani 1 1 d . . . . .
H19B H 0.1343 0.803 0.0842 0.075 Uiso 1 1 calc R U . . .
C20B C 0.2531(5) 0.8836(6) 0.1096(3) 0.0552(18) Uani 1 1 d . . . . .
C21B C 0.3227(4) 0.9173(6) 0.1621(3) 0.0537(19) Uani 1 1 d . . . . .
C22B C 0.2583(5) 0.8984(7) 0.0451(3) 0.070(2) Uani 1 1 d . . . . .
H22C H 0.2069 0.9419 0.0203 0.084 Uiso 1 1 calc R U . . .
H22D H 0.313 0.9388 0.047 0.084 Uiso 1 1 calc R U . . .
C23B C 0.2584(5) 0.7849(7) 0.0158(3) 0.061(2) Uani 1 1 d . . . . .
C24B C 0.3277(5) 0.7091(7) 0.0415(3) 0.061(2) Uani 1 1 d . . . . .
C25B C 0.3230(4) 0.5979(7) 0.0240(3) 0.0595(19) Uani 1 1 d . . . . .
C26B C 0.2454(5) 0.5632(7) -0.0240(4) 0.075(2) Uani 1 1 d . . . . .
H26B H 0.2391 0.4886 -0.0366 0.09 Uiso 1 1 calc R U . . .
C27B C 0.1798(5) 0.6389(8) -0.0519(4) 0.080(3) Uani 1 1 d . . . . .
H27B H 0.1311 0.6165 -0.0856 0.096 Uiso 1 1 calc R U . . .
C28B C 0.1838(5) 0.7466(8) -0.0316(4) 0.079(3) Uani 1 1 d . . . . .
H28B H 0.1361 0.7953 -0.0498 0.095 Uiso 1 1 calc R U . . .
C29B C 0.3934(5) 0.5134(7) 0.0591(3) 0.065(2) Uani 1 1 d . . . . .
H29C H 0.4531 0.5424 0.0634 0.079 Uiso 1 1 calc R U . . .
H29D H 0.3854 0.4443 0.0354 0.079 Uiso 1 1 calc R U . . .
C30B C 0.3878(5) 0.4875(6) 0.1229(3) 0.0576(19) Uani 1 1 d . . . . .
C31B C 0.4622(4) 0.5051(5) 0.1775(3) 0.0494(18) Uani 1 1 d . . . . .
C32B C 0.4539(4) 0.4878(6) 0.2356(4) 0.0569(19) Uani 1 1 d . . . . .
C33B C 0.3726(5) 0.4479(6) 0.2392(4) 0.065(2) Uani 1 1 d . . . . .
H33B H 0.3661 0.4366 0.2778 0.078 Uiso 1 1 calc R U . . .
C34B C 0.3009(5) 0.4244(7) 0.1865(4) 0.073(2) Uani 1 1 d . . . . .
H34B H 0.248 0.3931 0.1897 0.087 Uiso 1 1 calc R U . . .
C35B C 0.3085(5) 0.4479(7) 0.1293(4) 0.069(2) Uani 1 1 d . . . . .
H35B H 0.2588 0.4367 0.0941 0.083 Uiso 1 1 calc R U . . .
C36B C 0.5281(5) 0.5214(6) 0.2957(3) 0.063(2) Uani 1 1 d . . . . .
H36C H 0.5432 0.4572 0.3232 0.076 Uiso 1 1 calc R U . . .
H36D H 0.582 0.5432 0.2862 0.076 Uiso 1 1 calc R U . . .
C37B C 0.6193(7) 0.7519(8) 0.2701(5) 0.099(3) Uani 1 1 d . . . . .
H37E H 0.6456 0.7109 0.3084 0.119 Uiso 1 1 calc R U . . .
H37F H 0.6403 0.7177 0.2387 0.119 Uiso 1 1 calc R U . . .
C38B C 0.6484(8) 0.8661(10) 0.2787(5) 0.116(4) Uani 1 1 d . . . . .
H38E H 0.6283 0.9012 0.3103 0.139 Uiso 1 1 calc R U . . .
H38F H 0.6237 0.9078 0.2405 0.139 Uiso 1 1 calc R U . . .
C39B C 0.7528(7) 0.8647(12) 0.2988(6) 0.141(5) Uani 1 1 d . . . . .
H39D H 0.7752 0.9404 0.305 0.212 Uiso 1 1 calc R U . . .
H39E H 0.7764 0.8232 0.3366 0.212 Uiso 1 1 calc R U . . .
H39F H 0.7717 0.8298 0.2671 0.212 Uiso 1 1 calc R U . . .
C40B C 0.3858(6) 1.0994(6) 0.1652(4) 0.076(2) Uani 1 1 d . . . . .
H40C H 0.3871 1.1118 0.2075 0.091 Uiso 1 1 calc R U . . .
H40D H 0.329 1.1278 0.1375 0.091 Uiso 1 1 calc R U . . .
C41B C 0.4630(7) 1.1585(8) 0.1538(5) 0.102(3) Uani 1 1 d . . . . .
H41C H 0.5184 1.1158 0.1705 0.122 Uiso 1 1 calc R U . B 1
H41D H 0.4716 1.2323 0.1729 0.122 Uiso 1 1 calc R U . B 1
C42B C 0.437(3) 1.168(2) 0.0837(12) 0.118(9) Uiso 0.56(7) 1 d . . P C 1
H42D H 0.484 1.2059 0.073 0.177 Uiso 0.56(7) 1 calc R U P C 1
H42E H 0.4281 1.0945 0.0657 0.177 Uiso 0.56(7) 1 calc R U P C 1
H42F H 0.3816 1.2102 0.0681 0.177 Uiso 0.56(7) 1 calc R U P C 1
C42D C 0.483(3) 1.151(2) 0.0937(13) 0.093(12) Uiso 0.44(7) 1 d . . P C 2
H42G H 0.535 1.1951 0.0962 0.139 Uiso 0.44(7) 1 calc R U P C 2
H42H H 0.4936 1.074 0.0857 0.139 Uiso 0.44(7) 1 calc R U P C 2
H42I H 0.4316 1.1786 0.0608 0.139 Uiso 0.44(7) 1 calc R U P C 2
C43B C 0.4705(6) 0.7872(10) 0.0641(4) 0.099(3) Uani 1 1 d . . . . .
H43C H 0.4477 0.8538 0.0396 0.118 Uiso 1 1 calc R U . . .
H43D H 0.4835 0.7313 0.0372 0.118 Uiso 1 1 calc R U . . .
C44B C 0.5528(6) 0.8148(11) 0.1134(5) 0.119(4) Uani 1 1 d . . . . .
H44C H 0.5741 0.7481 0.1383 0.143 Uiso 1 1 calc R U . . .
H44D H 0.5391 0.8709 0.1398 0.143 Uiso 1 1 calc R U . . .
C45B C 0.6274(6) 0.8582(12) 0.0917(5) 0.119(4) Uani 1 1 d . . . . .
H45D H 0.6794 0.8745 0.1268 0.178 Uiso 1 1 calc R U . . .
H45E H 0.6428 0.8026 0.0664 0.178 Uiso 1 1 calc R U . . .
H45F H 0.6077 0.9254 0.068 0.178 Uiso 1 1 calc R U . . .
C46B C 0.5999(6) 0.4456(8) 0.1682(5) 0.095(3) Uani 1 1 d . . . . .
H46C H 0.5665 0.3941 0.136 0.114 Uiso 1 1 calc R U . . .
H46D H 0.6185 0.4052 0.2071 0.114 Uiso 1 1 calc R U . . .
C47B C 0.6826(8) 0.4876(14) 0.1541(7) 0.146(5) Uani 1 1 d . . . . .
H47C H 0.6763 0.568 0.1471 0.176 Uiso 1 1 calc R U . D 1
H47D H 0.7351 0.4757 0.1904 0.176 Uiso 1 1 calc R U . D 1
C48B C 0.698(3) 0.443(5) 0.108(2) 0.18(2) Uiso 0.45(5) 1 d . . P E 1
H48D H 0.7517 0.4755 0.1033 0.275 Uiso 0.45(5) 1 calc R U P E 1
H48E H 0.7066 0.3637 0.1148 0.275 Uiso 0.45(5) 1 calc R U P E 1
H48F H 0.6477 0.4562 0.0714 0.275 Uiso 0.45(5) 1 calc R U P E 1
C48D C 0.6636(16) 0.517(2) 0.0917(11) 0.113(11) Uiso 0.55(5) 1 d . . P E 2
H48G H 0.7177 0.5427 0.0849 0.17 Uiso 0.55(5) 1 calc R U P E 2
H48H H 0.641 0.4519 0.0663 0.17 Uiso 0.55(5) 1 calc R U P E 2
H48I H 0.6188 0.5749 0.081 0.17 Uiso 0.55(5) 1 calc R U P E 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 0 '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'
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
C8A O1A C37A 114.9(8) . . ?
C8A O1A C37C 111.2(8) . . ?
C21A O2A C46A 112.4(5) . . ?
C24A O3A C43A 111.8(6) . . ?
C35A O4A C40A 113.8(6) . . ?
C2A C1A C14A 120.0(8) . . ?
C2A C1A Cl1A 120.2(8) . . ?
C14A C1A Cl1A 119.8(8) . . ?
C1A C2A C3A 121.2(8) . . ?
C12A C3A C2A 118.5(7) . . ?
C12A C3A C4A 119.2(7) . . ?
C2A C3A C4A 122.3(8) . . ?
C5A C4A C3A 121.5(7) . . ?
C4A C5A C6A 121.7(7) . . ?
C11A C6A C5A 117.9(7) . . ?
C11A C6A C7A 121.0(6) . . ?
C5A C6A C7A 121.0(6) . . ?
C8A C7A C6A 117.5(6) . . ?
C8A C7A C15A 118.3(7) . . ?
C6A C7A C15A 124.2(6) . . ?
O1A C8A C7A 119.6(7) . . ?
O1A C8A C9A 118.1(6) . . ?
C7A C8A C9A 122.1(7) . . ?
C10A C9A C8A 118.0(7) . . ?
C10A C9A C36A 121.5(7) . . ?
C8A C9A C36A 120.4(7) . . ?
C9A C10A C11A 122.6(6) . . ?
C10A C11A C6A 117.4(6) . . ?
C10A C11A C12A 121.5(6) . . ?
C6A C11A C12A 121.0(6) . . ?
C13A C12A C3A 118.4(7) . . ?
C13A C12A C11A 123.5(7) . . ?
C3A C12A C11A 118.1(7) . . ?
C14A C13A C12A 120.4(8) . . ?
C1A C14A C13A 121.1(8) . . ?
C16A C15A C7A 110.1(6) . . ?
C21A C16A C17A 118.1(6) . . ?
C21A C16A C15A 122.6(6) . . ?
C17A C16A C15A 119.3(7) . . ?
C18A C17A C16A 121.2(8) . . ?
C17A C18A C19A 119.5(8) . . ?
C18A C19A C20A 122.0(7) . . ?
C21A C20A C19A 116.7(7) . . ?
C21A C20A C22A 122.2(7) . . ?
C19A C20A C22A 121.1(7) . . ?
C16A C21A C20A 122.1(6) . . ?
C16A C21A O2A 119.7(6) . . ?
C20A C21A O2A 118.2(7) . . ?
C20A C22A C23A 111.2(6) . . ?
C28A C23A C24A 116.9(8) . . ?
C28A C23A C22A 123.2(8) . . ?
C24A C23A C22A 119.8(7) . . ?
O3A C24A C25A 118.1(8) . . ?
O3A C24A C23A 119.1(7) . . ?
C25A C24A C23A 122.5(7) . . ?
C24A C25A C26A 118.3(8) . . ?
C24A C25A C29A 119.5(8) . . ?
C26A C25A C29A 121.6(8) . . ?
C27A C26A C25A 119.7(8) . . ?
C26A C27A C28A 121.2(8) . . ?
C23A C28A C27A 121.0(9) . . ?
C25A C29A C30A 110.1(7) . . ?
C35A C30A C31A 117.3(7) . . ?
C35A C30A C29A 123.1(7) . . ?
C31A C30A C29A 119.3(8) . . ?
C32A C31A C30A 120.6(8) . . ?
C31A C32A C33A 120.2(7) . . ?
C34A C33A C32A 119.9(7) . . ?
C33A C34A C35A 120.1(7) . . ?
C33A C34A C36A 118.4(7) . . ?
C35A C34A C36A 121.6(7) . . ?
C34A C35A O4A 120.5(7) . . ?
C34A C35A C30A 121.7(7) . . ?
O4A C35A C30A 117.7(7) . . ?
C9A C36A C34A 109.7(6) . . ?
O1A C37A C38A 113.1(13) . . ?
C39A C38A C37A 113.5(14) . . ?
C38C C37C O1A 106.4(14) . . ?
C37C C38C C39A 101.1(17) . . ?
O4A C40A C41A 110.9(8) . . ?
C40A C41A C42A 115.1(11) . . ?
C44A C43A O3A 112.7(9) . . ?
C43A C44A C45A 115.7(12) . . ?
O2A C46A C47A 110.3(8) . . ?
C48A C47A C46A 115.8(9) . . ?
C8B O1B C37B 112.7(6) . . ?
C21B O2B C40B 113.0(5) . . ?
C24B O3B C43B 112.5(6) . . ?
C31B O4B C46B 114.2(6) . . ?
C2B C1B C14B 121.6(8) . . ?
C2B C1B Cl2 119.7(8) . . ?
C14B C1B Cl2 118.7(7) . . ?
C1B C2B C3B 119.0(9) . . ?
C4B C3B C12B 117.4(7) . . ?
C4B C3B C2B 120.5(9) . . ?
C12B C3B C2B 122.0(8) . . ?
C3B C4B C5B 121.7(8) . . ?
C6B C5B C4B 122.4(8) . . ?
C5B C6B C11B 117.6(7) . . ?
C5B C6B C7B 121.9(7) . . ?
C11B C6B C7B 120.5(6) . . ?
C8B C7B C6B 117.0(6) . . ?
C8B C7B C15B 119.4(7) . . ?
C6B C7B C15B 123.5(7) . . ?
O1B C8B C7B 117.7(7) . . ?
O1B C8B C9B 119.6(7) . . ?
C7B C8B C9B 122.6(7) . . ?
C10B C9B C8B 118.0(7) . . ?
C10B C9B C36B 122.5(7) . . ?
C8B C9B C36B 119.3(7) . . ?
C9B C10B C11B 121.6(7) . . ?
C10B C11B C6B 118.6(7) . . ?
C10B C11B C12B 122.2(7) . . ?
C6B C11B C12B 119.2(7) . . ?
C3B C12B C13B 117.5(7) . . ?
C3B C12B C11B 120.9(7) . . ?
C13B C12B C11B 121.6(7) . . ?
C14B C13B C12B 120.3(9) . . ?
C1B C14B C13B 119.5(8) . . ?
C16B C15B C7B 111.7(6) . . ?
C17B C16B C21B 116.9(6) . . ?
C17B C16B C15B 121.6(7) . . ?
C21B C16B C15B 121.3(6) . . ?
C18B C17B C16B 121.8(7) . . ?
C19B C18B C17B 119.7(7) . . ?
C18B C19B C20B 121.6(7) . . ?
C19B C20B C21B 117.4(7) . . ?
C19B C20B C22B 120.0(7) . . ?
C21B C20B C22B 122.2(7) . . ?
C20B C21B C16B 122.4(6) . . ?
C20B C21B O2B 118.6(6) . . ?
C16B C21B O2B 118.9(6) . . ?
C23B C22B C20B 109.6(6) . . ?
C24B C23B C28B 117.5(8) . . ?
C24B C23B C22B 120.5(7) . . ?
C28B C23B C22B 121.3(7) . . ?
C25B C24B O3B 118.3(7) . . ?
C25B C24B C23B 122.8(7) . . ?
O3B C24B C23B 118.8(7) . . ?
C24B C25B C26B 117.4(7) . . ?
C24B C25B C29B 121.6(6) . . ?
C26B C25B C29B 120.8(7) . . ?
C27B C26B C25B 119.9(8) . . ?
C28B C27B C26B 121.5(8) . . ?
C27B C28B C23B 120.7(8) . . ?
C25B C29B C30B 112.6(6) . . ?
C35B C30B C31B 117.9(7) . . ?
C35B C30B C29B 120.3(7) . . ?
C31B C30B C29B 121.8(6) . . ?
O4B C31B C32B 120.5(6) . . ?
O4B C31B C30B 118.5(6) . . ?
C32B C31B C30B 121.0(6) . . ?
C33B C32B C31B 118.5(7) . . ?
C33B C32B C36B 118.6(7) . . ?
C31B C32B C36B 122.6(6) . . ?
C34B C33B C32B 121.4(8) . . ?
C35B C34B C33B 119.3(7) . . ?
C30B C35B C34B 121.7(7) . . ?
C9B C36B C32B 111.8(6) . . ?
C38B C37B O1B 111.0(9) . . ?
C37B C38B C39B 106.9(10) . . ?
O2B C40B C41B 108.2(7) . . ?
C40B C41B C42D 123.0(16) . . ?
C40B C41B C42B 105.1(16) . . ?
O3B C43B C44B 111.3(8) . . ?
C43B C44B C45B 114.3(9) . . ?
O4B C46B C47B 110.2(9) . . ?
C48B C47B C46B 116(2) . . ?
C48D C47B C46B 112.4(13) . . ?
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
Cl1A C1A 1.736(9) . ?
O1A C8A 1.374(9) . ?
O1A C37A 1.406(15) . ?
O1A C37C 1.622(17) . ?
O2A C21A 1.402(8) . ?
O2A C46A 1.417(9) . ?
O3A C24A 1.371(9) . ?
O3A C43A 1.440(11) . ?
O4A C35A 1.381(8) . ?
O4A C40A 1.422(10) . ?
C1A C2A 1.343(12) . ?
C1A C14A 1.374(12) . ?
C2A C3A 1.423(10) . ?
C3A C12A 1.415(10) . ?
C3A C4A 1.429(11) . ?
C4A C5A 1.349(10) . ?
C5A C6A 1.431(10) . ?
C6A C11A 1.408(10) . ?
C6A C7A 1.435(10) . ?
C7A C8A 1.384(10) . ?
C7A C15A 1.529(10) . ?
C8A C9A 1.399(10) . ?
C9A C10A 1.385(10) . ?
C9A C36A 1.519(10) . ?
C10A C11A 1.406(10) . ?
C11A C12A 1.454(9) . ?
C12A C13A 1.393(10) . ?
C13A C14A 1.381(11) . ?
C15A C16A 1.525(10) . ?
C16A C21A 1.380(9) . ?
C16A C17A 1.388(9) . ?
C17A C18A 1.365(11) . ?
C18A C19A 1.366(11) . ?
C19A C20A 1.395(11) . ?
C20A C21A 1.393(10) . ?
C20A C22A 1.496(11) . ?
C22A C23A 1.520(11) . ?
C23A C28A 1.385(11) . ?
C23A C24A 1.405(11) . ?
C24A C25A 1.383(11) . ?
C25A C26A 1.403(11) . ?
C25A C29A 1.502(12) . ?
C26A C27A 1.365(14) . ?
C27A C28A 1.386(13) . ?
C29A C30A 1.527(11) . ?
C30A C35A 1.386(10) . ?
C30A C31A 1.416(11) . ?
C31A C32A 1.374(10) . ?
C32A C33A 1.388(10) . ?
C33A C34A 1.368(10) . ?
C34A C35A 1.377(10) . ?
C34A C36A 1.525(10) . ?
C37A C38A 1.53(2) . ?
C38A C39A 1.520(17) . ?
C37C C38C 1.48(3) . ?
C38C C39A 1.54(2) . ?
C40A C41A 1.457(12) . ?
C41A C42A 1.489(16) . ?
C43A C44A 1.396(14) . ?
C44A C45A 1.472(14) . ?
C46A C47A 1.490(12) . ?
C47A C48A 1.461(14) . ?
Cl2 C1B 1.755(8) . ?
O1B C8B 1.390(8) . ?
O1B C37B 1.523(11) . ?
O2B C21B 1.403(8) . ?
O2B C40B 1.444(9) . ?
O3B C24B 1.382(8) . ?
O3B C43B 1.405(10) . ?
O4B C31B 1.380(8) . ?
O4B C46B 1.408(9) . ?
C1B C2B 1.345(12) . ?
C1B C14B 1.390(12) . ?
C2B C3B 1.411(11) . ?
C3B C4B 1.378(12) . ?
C3B C12B 1.384(11) . ?
C4B C5B 1.406(12) . ?
C5B C6B 1.357(11) . ?
C6B C11B 1.412(10) . ?
C6B C7B 1.414(10) . ?
C7B C8B 1.391(10) . ?
C7B C15B 1.517(10) . ?
C8B C9B 1.394(11) . ?
C9B C10B 1.378(10) . ?
C9B C36B 1.495(10) . ?
C10B C11B 1.390(10) . ?
C11B C12B 1.456(10) . ?
C12B C13B 1.410(11) . ?
C13B C14B 1.399(11) . ?
C15B C16B 1.515(9) . ?
C16B C17B 1.379(9) . ?
C16B C21B 1.394(9) . ?
C17B C18B 1.372(10) . ?
C18B C19B 1.361(10) . ?
C19B C20B 1.377(10) . ?
C20B C21B 1.392(10) . ?
C20B C22B 1.510(10) . ?
C22B C23B 1.509(11) . ?
C23B C24B 1.386(10) . ?
C23B C28B 1.387(11) . ?
C24B C25B 1.378(11) . ?
C25B C26B 1.408(10) . ?
C25B C29B 1.517(10) . ?
C26B C27B 1.360(11) . ?
C27B C28B 1.359(12) . ?
C29B C30B 1.519(10) . ?
C30B C35B 1.377(10) . ?
C30B C31B 1.419(10) . ?
C31B C32B 1.390(10) . ?
C32B C33B 1.384(9) . ?
C32B C36B 1.536(10) . ?
C33B C34B 1.382(11) . ?
C34B C35B 1.379(11) . ?
C37B C38B 1.428(14) . ?
C38B C39B 1.546(14) . ?
C40B C41B 1.490(11) . ?
C41B C42D 1.50(3) . ?
C41B C42B 1.53(3) . ?
C43B C44B 1.448(12) . ?
C44B C45B 1.497(12) . ?
C46B C47B 1.514(13) . ?
C47B C48B 1.27(4) . ?
C47B C48D 1.40(3) . ?
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
_restr_equal_distance_details
C22B . C23B . 1 'c37a-c38a and c38a-c39a are restrained to be equal'
