#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:07:32 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257055 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/77/4517733.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_4517733
loop_
_publ_author_name
'Zhang, Caiyun'
'Wang, Gendi'
'Zhan, Licheng'
'Yang, Xueyan'
'Wang, Jiwei'
'Wei, Yin'
'Xu, Sheng'
'Shi, Min'
'Zhang, Jun'
_publ_section_title
;
 Gold(I) or Gold(III) as Real Intermediate Species in Gold-Catalyzed
 Cycloaddition Reactions of Enynal/Enynone?
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              6682
_journal_page_last               6690
_journal_paper_doi               10.1021/acscatal.0c00220
_journal_year                    2020
_chemical_formula_sum            'C24 H18 Cl2 O'
_chemical_formula_weight         393.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                113.103(2)
_cell_angle_beta                 103.226(3)
_cell_angle_gamma                99.082(3)
_cell_formula_units_Z            4
_cell_length_a                   11.6275(14)
_cell_length_b                   12.6651(16)
_cell_length_c                   15.1706(19)
_cell_measurement_reflns_used    3252
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50.470
_cell_measurement_theta_min      5.188
_cell_volume                     1922.4(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11589
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.784
_exptl_absorpt_coefficient_mu    0.349
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         7547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0439
_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)+(0.0619P)²+0.0288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1212
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5614
_reflns_number_total             7547
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c00220_si_004.cif
_cod_data_source_block           cd16427
_cod_depositor_comments
'Adding full bibliography for 4517732--4517734.cif.'
_cod_database_code               4517733
_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_min   0.927
_shelx_estimated_absorpt_t_max   0.956
_shelxl_version_number           2013-4
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 0.25708(5) -0.21702(4) 0.09584(4) 0.04902(16) Uani 1 1 d . . . . .
Cl2 Cl 0.30759(5) -0.02743(5) 0.03599(4) 0.04809(15) Uani 1 1 d . . . . .
Cl3 Cl 0.14576(5) 0.28328(5) 0.17492(5) 0.05627(17) Uani 1 1 d . . . . .
Cl4 Cl 0.01328(5) 0.46118(6) 0.18240(5) 0.06008(18) Uani 1 1 d . . . . .
O1 O 0.37742(12) 0.00058(13) 0.31276(10) 0.0440(3) Uani 1 1 d . . . . .
O2 O 0.37094(11) 0.51235(11) 0.29312(10) 0.0350(3) Uani 1 1 d . . . . .
C1 C 0.18302(18) -0.01944(17) 0.16718(16) 0.0395(5) Uani 1 1 d . . . . .
C2 C 0.07014(19) -0.0600(2) 0.09347(18) 0.0503(5) Uani 1 1 d . . . . .
H2 H 0.0616 -0.1102 0.0269 0.060 Uiso 1 1 calc R U . . .
C3 C -0.0303(2) -0.0267(2) 0.1176(2) 0.0618(7) Uani 1 1 d . . . . .
H3 H -0.1063 -0.0551 0.0676 0.074 Uiso 1 1 calc R U . . .
C4 C -0.0177(2) 0.0483(2) 0.2155(2) 0.0620(7) Uani 1 1 d . . . . .
H4 H -0.0852 0.0715 0.2316 0.074 Uiso 1 1 calc R U . . .
C5 C 0.0941(2) 0.0896(2) 0.2901(2) 0.0543(6) Uani 1 1 d . . . . .
H5 H 0.1019 0.1408 0.3563 0.065 Uiso 1 1 calc R U . . .
C6 C 0.19536(18) 0.05508(18) 0.26715(16) 0.0426(5) Uani 1 1 d . . . . .
C7 C 0.3216(2) 0.0981(2) 0.34396(16) 0.0479(5) Uani 1 1 d . . . . .
C8 C 0.39955(19) 0.19037(19) 0.32706(17) 0.0502(6) Uani 1 1 d . . . . .
H8 H 0.4081 0.2720 0.3586 0.060 Uiso 1 1 calc R U . . .
C9 C 0.45388(17) 0.13881(18) 0.26112(16) 0.0412(5) Uani 1 1 d . . . . .
C10 C 0.41526(17) 0.00430(17) 0.23076(15) 0.0372(4) Uani 1 1 d . . . . .
C11 C 0.29263(18) -0.05754(17) 0.13950(15) 0.0375(4) Uani 1 1 d . . . . .
C12 C 0.3260(3) 0.1302(3) 0.45174(18) 0.0753(8) Uani 1 1 d . . . . .
H12A H 0.2767 0.0638 0.4543 0.113 Uiso 1 1 calc R U . . .
H12B H 0.2948 0.1982 0.4765 0.113 Uiso 1 1 calc R U . . .
H12C H 0.4095 0.1492 0.4930 0.113 Uiso 1 1 calc R U . . .
C13 C 0.53635(18) 0.19812(17) 0.22254(16) 0.0425(5) Uani 1 1 d . . . . .
C14 C 0.4936(2) 0.26031(19) 0.17034(18) 0.0508(6) Uani 1 1 d . . . . .
H14 H 0.4123 0.2630 0.1583 0.061 Uiso 1 1 calc R U . . .
C15 C 0.5698(2) 0.3177(2) 0.13639(19) 0.0577(6) Uani 1 1 d . . . . .
H15 H 0.5392 0.3577 0.1004 0.069 Uiso 1 1 calc R U . . .
C16 C 0.6911(2) 0.3169(2) 0.1550(2) 0.0601(7) Uani 1 1 d . . . . .
H16 H 0.7425 0.3562 0.1320 0.072 Uiso 1 1 calc R U . . .
C17 C 0.7355(2) 0.2577(2) 0.2078(2) 0.0607(7) Uani 1 1 d . . . . .
H17 H 0.8178 0.2580 0.2217 0.073 Uiso 1 1 calc R U . . .
C18 C 0.65883(19) 0.1974(2) 0.24054(18) 0.0519(6) Uani 1 1 d . . . . .
H18 H 0.6895 0.1560 0.2750 0.062 Uiso 1 1 calc R U . . .
C19 C 0.51911(18) -0.05395(17) 0.22231(16) 0.0413(5) Uani 1 1 d . . . . .
C20 C 0.5986(2) -0.0438(2) 0.30988(18) 0.0505(6) Uani 1 1 d . . . . .
H20 H 0.5833 -0.0076 0.3708 0.061 Uiso 1 1 calc R U . . .
C21 C 0.7007(2) -0.0867(2) 0.3083(2) 0.0605(7) Uani 1 1 d . . . . .
H21 H 0.7538 -0.0787 0.3681 0.073 Uiso 1 1 calc R U . . .
C22 C 0.7237(2) -0.1410(2) 0.2190(2) 0.0641(7) Uani 1 1 d . . . . .
H22 H 0.7919 -0.1705 0.2178 0.077 Uiso 1 1 calc R U . . .
C23 C 0.6461(2) -0.1515(2) 0.1317(2) 0.0647(7) Uani 1 1 d . . . . .
H23 H 0.6615 -0.1889 0.0710 0.078 Uiso 1 1 calc R U . . .
C24 C 0.5450(2) -0.1075(2) 0.13253(18) 0.0549(6) Uani 1 1 d . . . . .
H24 H 0.4939 -0.1136 0.0728 0.066 Uiso 1 1 calc R U . . .
C25 C 0.20670(18) 0.44840(17) 0.11255(16) 0.0404(5) Uani 1 1 d . . . . .
C26 C 0.1309(2) 0.3868(2) 0.01254(18) 0.0548(6) Uani 1 1 d . . . . .
H26 H 0.0524 0.3396 -0.0030 0.066 Uiso 1 1 calc R U . . .
C27 C 0.1711(3) 0.3950(2) -0.06344(18) 0.0616(7) Uani 1 1 d . . . . .
H27 H 0.1194 0.3536 -0.1301 0.074 Uiso 1 1 calc R U . . .
C28 C 0.2864(3) 0.4635(2) -0.04195(18) 0.0591(6) Uani 1 1 d . . . . .
H28 H 0.3136 0.4677 -0.0939 0.071 Uiso 1 1 calc R U . . .
C29 C 0.3626(2) 0.5269(2) 0.05773(17) 0.0495(5) Uani 1 1 d . . . . .
H29 H 0.4403 0.5748 0.0723 0.059 Uiso 1 1 calc R U . . .
C30 C 0.32455(19) 0.51973(17) 0.13601(16) 0.0400(5) Uani 1 1 d . . . . .
C31 C 0.40034(17) 0.58841(17) 0.24666(15) 0.0376(5) Uani 1 1 d . . . . .
C32 C 0.34653(18) 0.68927(17) 0.29471(15) 0.0391(5) Uani 1 1 d . . . . .
H32 H 0.3708 0.7659 0.3004 0.047 Uiso 1 1 calc R U . . .
C33 C 0.26007(17) 0.65236(17) 0.32730(15) 0.0372(4) Uani 1 1 d . . . . .
C34 C 0.25361(16) 0.52050(17) 0.30453(15) 0.0342(4) Uani 1 1 d . . . . .
C35 C 0.16244(17) 0.43553(17) 0.19600(16) 0.0407(5) Uani 1 1 d . . . . .
C36 C 0.53789(18) 0.6231(2) 0.26858(17) 0.0489(5) Uani 1 1 d . . . . .
H36A H 0.5781 0.6616 0.3404 0.073 Uiso 1 1 calc R U . . .
H36B H 0.5591 0.6769 0.2408 0.073 Uiso 1 1 calc R U . . .
H36C H 0.5639 0.5528 0.2384 0.073 Uiso 1 1 calc R U . . .
C37 C 0.18060(18) 0.72120(18) 0.37380(17) 0.0427(5) Uani 1 1 d . . . . .
C38 C 0.1181(2) 0.7781(2) 0.32518(19) 0.0547(6) Uani 1 1 d . . . . .
H38 H 0.1268 0.7729 0.2643 0.066 Uiso 1 1 calc R U . . .
C39 C 0.0425(2) 0.8428(2) 0.3679(2) 0.0711(8) Uani 1 1 d . . . . .
H39 H 0.0003 0.8802 0.3348 0.085 Uiso 1 1 calc R U . . .
C40 C 0.0294(2) 0.8524(2) 0.4580(3) 0.0734(8) Uani 1 1 d . . . . .
H40 H -0.0235 0.8936 0.4848 0.088 Uiso 1 1 calc R U . . .
C41 C 0.0947(3) 0.8008(2) 0.5078(2) 0.0721(8) Uani 1 1 d . . . . .
H41 H 0.0884 0.8095 0.5701 0.087 Uiso 1 1 calc R U . . .
C42 C 0.1699(2) 0.7361(2) 0.46697(19) 0.0569(6) Uani 1 1 d . . . . .
H42 H 0.2141 0.7019 0.5023 0.068 Uiso 1 1 calc R U . . .
C43 C 0.24084(18) 0.49062(17) 0.38950(16) 0.0381(5) Uani 1 1 d . . . . .
C44 C 0.3451(2) 0.52051(19) 0.46918(16) 0.0456(5) Uani 1 1 d . . . . .
H44 H 0.4211 0.5518 0.4660 0.055 Uiso 1 1 calc R U . . .
C45 C 0.3397(2) 0.5053(2) 0.55330(19) 0.0587(6) Uani 1 1 d . . . . .
H45 H 0.4116 0.5267 0.6061 0.070 Uiso 1 1 calc R U . . .
C46 C 0.2289(3) 0.4588(2) 0.5593(2) 0.0639(7) Uani 1 1 d . . . . .
H46 H 0.2249 0.4472 0.6155 0.077 Uiso 1 1 calc R U . . .
C47 C 0.1240(3) 0.4296(2) 0.4813(2) 0.0708(8) Uani 1 1 d . . . . .
H47 H 0.0482 0.3995 0.4856 0.085 Uiso 1 1 calc R U . . .
C48 C 0.1287(2) 0.4441(2) 0.39644(19) 0.0594(6) Uani 1 1 d . . . . .
H48 H 0.0566 0.4226 0.3439 0.071 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 0.0033 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'
O O 0.0106 0.0060 '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'
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
C10 O1 C7 104.99(15) . . ?
C34 O2 C31 105.70(13) . . ?
C2 C1 C6 119.59(19) . . ?
C2 C1 C11 119.99(19) . . ?
C6 C1 C11 120.41(18) . . ?
C1 C2 C3 120.6(2) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 119.2(2) . . ?
C5 C6 C7 123.7(2) . . ?
C1 C6 C7 117.07(17) . . ?
O1 C7 C8 101.84(16) . . ?
O1 C7 C12 107.1(2) . . ?
C8 C7 C12 116.45(19) . . ?
O1 C7 C6 106.18(16) . . ?
C8 C7 C6 107.58(19) . . ?
C12 C7 C6 116.22(18) . . ?
C9 C8 C7 110.12(18) . . ?
C9 C8 H8 124.9 . . ?
C7 C8 H8 124.9 . . ?
C8 C9 C13 126.94(19) . . ?
C8 C9 C10 106.95(18) . . ?
C13 C9 C10 126.11(17) . . ?
O1 C10 C19 108.82(16) . . ?
O1 C10 C9 102.86(15) . . ?
C19 C10 C9 113.82(15) . . ?
O1 C10 C11 102.92(14) . . ?
C19 C10 C11 117.12(16) . . ?
C9 C10 C11 109.74(16) . . ?
C1 C11 C10 113.05(16) . . ?
C1 C11 Cl2 108.68(14) . . ?
C10 C11 Cl2 110.89(13) . . ?
C1 C11 Cl1 106.88(13) . . ?
C10 C11 Cl1 109.32(13) . . ?
Cl2 C11 Cl1 107.82(10) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 118.0(2) . . ?
C14 C13 C9 120.34(19) . . ?
C18 C13 C9 121.6(2) . . ?
C15 C14 C13 120.8(2) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 120.6(2) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 119.4(2) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 120.4(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 120.7(2) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C20 C19 C24 118.2(2) . . ?
C20 C19 C10 118.12(19) . . ?
C24 C19 C10 123.39(19) . . ?
C19 C20 C21 120.9(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C22 C21 C20 120.1(2) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.7(2) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C19 120.3(2) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
C26 C25 C30 119.8(2) . . ?
C26 C25 C35 119.97(19) . . ?
C30 C25 C35 120.25(18) . . ?
C27 C26 C25 120.5(2) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 120.5(2) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 119.7(2) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 121.0(2) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C25 118.5(2) . . ?
C29 C30 C31 124.33(19) . . ?
C25 C30 C31 117.08(18) . . ?
O2 C31 C36 108.63(17) . . ?
O2 C31 C32 101.89(14) . . ?
C36 C31 C32 115.63(17) . . ?
O2 C31 C30 106.19(15) . . ?
C36 C31 C30 115.55(17) . . ?
C32 C31 C30 107.69(16) . . ?
C33 C32 C31 109.76(17) . . ?
C33 C32 H32 125.1 . . ?
C31 C32 H32 125.1 . . ?
C32 C33 C37 126.88(18) . . ?
C32 C33 C34 107.20(16) . . ?
C37 C33 C34 125.89(17) . . ?
O2 C34 C43 108.64(15) . . ?
O2 C34 C33 102.12(14) . . ?
C43 C34 C33 114.13(16) . . ?
O2 C34 C35 103.03(14) . . ?
C43 C34 C35 117.50(16) . . ?
C33 C34 C35 109.66(16) . . ?
C25 C35 C34 113.10(15) . . ?
C25 C35 Cl4 108.38(14) . . ?
C34 C35 Cl4 111.05(13) . . ?
C25 C35 Cl3 107.05(13) . . ?
C34 C35 Cl3 109.12(14) . . ?
Cl4 C35 Cl3 107.94(10) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 118.2(2) . . ?
C38 C37 C33 119.1(2) . . ?
C42 C37 C33 122.55(19) . . ?
C37 C38 C39 119.8(2) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C40 C39 C38 121.0(3) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C41 C40 C39 119.2(2) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C40 C41 C42 120.9(3) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C41 C42 C37 120.8(2) . . ?
C41 C42 H42 119.6 . . ?
C37 C42 H42 119.6 . . ?
C44 C43 C48 117.7(2) . . ?
C44 C43 C34 118.34(17) . . ?
C48 C43 C34 123.68(19) . . ?
C45 C44 C43 121.8(2) . . ?
C45 C44 H44 119.1 . . ?
C43 C44 H44 119.1 . . ?
C46 C45 C44 120.1(2) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C47 119.0(2) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
C46 C47 C48 121.2(2) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C47 C48 C43 120.1(2) . . ?
C47 C48 H48 119.9 . . ?
C43 C48 H48 119.9 . . ?
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 C11 1.8029(19) . ?
Cl2 C11 1.793(2) . ?
Cl3 C35 1.797(2) . ?
Cl4 C35 1.795(2) . ?
O1 C10 1.426(2) . ?
O1 C7 1.451(3) . ?
O2 C34 1.428(2) . ?
O2 C31 1.442(2) . ?
C1 C2 1.379(3) . ?
C1 C6 1.395(3) . ?
C1 C11 1.521(3) . ?
C2 C3 1.381(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.509(3) . ?
C7 C8 1.503(3) . ?
C7 C12 1.508(3) . ?
C8 C9 1.316(3) . ?
C8 H8 0.9300 . ?
C9 C13 1.483(3) . ?
C9 C10 1.538(3) . ?
C10 C19 1.515(3) . ?
C10 C11 1.567(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.388(3) . ?
C13 C18 1.390(3) . ?
C14 C15 1.370(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.377(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.368(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.379(3) . ?
C19 C24 1.390(3) . ?
C20 C21 1.382(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.369(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.365(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.378(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.389(3) . ?
C25 C30 1.398(3) . ?
C25 C35 1.526(3) . ?
C26 C27 1.373(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.366(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.388(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.388(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.512(3) . ?
C31 C36 1.511(3) . ?
C31 C32 1.512(3) . ?
C32 C33 1.317(3) . ?
C32 H32 0.9300 . ?
C33 C37 1.477(3) . ?
C33 C34 1.552(3) . ?
C34 C43 1.510(3) . ?
C34 C35 1.563(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.388(3) . ?
C37 C42 1.388(3) . ?
C38 C39 1.392(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.371(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.362(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.378(3) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.378(3) . ?
C43 C48 1.389(3) . ?
C44 C45 1.376(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.368(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.372(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.381(3) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
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
C6 C1 C2 C3 0.6(3) . . . . ?
C11 C1 C2 C3 179.6(2) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C4 C5 C6 C1 1.6(3) . . . . ?
C4 C5 C6 C7 178.7(2) . . . . ?
C2 C1 C6 C5 -1.7(3) . . . . ?
C11 C1 C6 C5 179.28(19) . . . . ?
C2 C1 C6 C7 -179.00(19) . . . . ?
C11 C1 C6 C7 2.0(3) . . . . ?
C10 O1 C7 C8 -35.12(19) . . . . ?
C10 O1 C7 C12 -157.84(17) . . . . ?
C10 O1 C7 C6 77.36(19) . . . . ?
C5 C6 C7 O1 147.6(2) . . . . ?
C1 C6 C7 O1 -35.2(2) . . . . ?
C5 C6 C7 C8 -103.9(2) . . . . ?
C1 C6 C7 C8 73.3(2) . . . . ?
C5 C6 C7 C12 28.7(3) . . . . ?
C1 C6 C7 C12 -154.1(2) . . . . ?
O1 C7 C8 C9 22.2(2) . . . . ?
C12 C7 C8 C9 138.3(2) . . . . ?
C6 C7 C8 C9 -89.2(2) . . . . ?
C7 C8 C9 C13 178.7(2) . . . . ?
C7 C8 C9 C10 -1.0(2) . . . . ?
C7 O1 C10 C19 155.78(15) . . . . ?
C7 O1 C10 C9 34.75(18) . . . . ?
C7 O1 C10 C11 -79.31(17) . . . . ?
C8 C9 C10 O1 -21.0(2) . . . . ?
C13 C9 C10 O1 159.25(19) . . . . ?
C8 C9 C10 C19 -138.55(19) . . . . ?
C13 C9 C10 C19 41.7(3) . . . . ?
C8 C9 C10 C11 88.0(2) . . . . ?
C13 C9 C10 C11 -91.8(2) . . . . ?
C2 C1 C11 C10 175.73(18) . . . . ?
C6 C1 C11 C10 -5.2(3) . . . . ?
C2 C1 C11 Cl2 52.2(2) . . . . ?
C6 C1 C11 Cl2 -128.78(17) . . . . ?
C2 C1 C11 Cl1 -63.9(2) . . . . ?
C6 C1 C11 Cl1 115.11(18) . . . . ?
O1 C10 C11 C1 41.7(2) . . . . ?
C19 C10 C11 C1 161.03(17) . . . . ?
C9 C10 C11 C1 -67.2(2) . . . . ?
O1 C10 C11 Cl2 164.08(12) . . . . ?
C19 C10 C11 Cl2 -76.62(19) . . . . ?
C9 C10 C11 Cl2 55.12(18) . . . . ?
O1 C10 C11 Cl1 -77.18(15) . . . . ?
C19 C10 C11 Cl1 42.1(2) . . . . ?
C9 C10 C11 Cl1 173.86(13) . . . . ?
C8 C9 C13 C14 -60.9(3) . . . . ?
C10 C9 C13 C14 118.8(2) . . . . ?
C8 C9 C13 C18 116.6(3) . . . . ?
C10 C9 C13 C18 -63.7(3) . . . . ?
C18 C13 C14 C15 0.9(3) . . . . ?
C9 C13 C14 C15 178.5(2) . . . . ?
C13 C14 C15 C16 -1.2(3) . . . . ?
C14 C15 C16 C17 0.2(4) . . . . ?
C15 C16 C17 C18 1.2(4) . . . . ?
C16 C17 C18 C13 -1.5(4) . . . . ?
C14 C13 C18 C17 0.4(3) . . . . ?
C9 C13 C18 C17 -177.1(2) . . . . ?
O1 C10 C19 C20 -32.3(2) . . . . ?
C9 C10 C19 C20 81.7(2) . . . . ?
C11 C10 C19 C20 -148.44(19) . . . . ?
O1 C10 C19 C24 153.71(19) . . . . ?
C9 C10 C19 C24 -92.2(2) . . . . ?
C11 C10 C19 C24 37.6(3) . . . . ?
C24 C19 C20 C21 -0.6(3) . . . . ?
C10 C19 C20 C21 -174.88(19) . . . . ?
C19 C20 C21 C22 -0.4(3) . . . . ?
C20 C21 C22 C23 0.5(4) . . . . ?
C21 C22 C23 C24 0.4(4) . . . . ?
C22 C23 C24 C19 -1.5(4) . . . . ?
C20 C19 C24 C23 1.6(3) . . . . ?
C10 C19 C24 C23 175.5(2) . . . . ?
C30 C25 C26 C27 0.3(3) . . . . ?
C35 C25 C26 C27 -178.2(2) . . . . ?
C25 C26 C27 C28 0.3(4) . . . . ?
C26 C27 C28 C29 -1.1(4) . . . . ?
C27 C28 C29 C30 1.4(4) . . . . ?
C28 C29 C30 C25 -0.9(3) . . . . ?
C28 C29 C30 C31 -178.2(2) . . . . ?
C26 C25 C30 C29 0.0(3) . . . . ?
C35 C25 C30 C29 178.44(18) . . . . ?
C26 C25 C30 C31 177.54(18) . . . . ?
C35 C25 C30 C31 -4.0(3) . . . . ?
C34 O2 C31 C36 158.15(15) . . . . ?
C34 O2 C31 C32 35.63(18) . . . . ?
C34 O2 C31 C30 -76.98(17) . . . . ?
C29 C30 C31 O2 -146.67(18) . . . . ?
C25 C30 C31 O2 36.0(2) . . . . ?
C29 C30 C31 C36 -26.2(3) . . . . ?
C25 C30 C31 C36 156.48(19) . . . . ?
C29 C30 C31 C32 104.8(2) . . . . ?
C25 C30 C31 C32 -72.5(2) . . . . ?
O2 C31 C32 C33 -22.7(2) . . . . ?
C36 C31 C32 C33 -140.3(2) . . . . ?
C30 C31 C32 C33 88.8(2) . . . . ?
C31 C32 C33 C37 -176.53(19) . . . . ?
C31 C32 C33 C34 1.6(2) . . . . ?
C31 O2 C34 C43 -155.60(15) . . . . ?
C31 O2 C34 C33 -34.69(17) . . . . ?
C31 O2 C34 C35 79.07(16) . . . . ?
C32 C33 C34 O2 20.4(2) . . . . ?
C37 C33 C34 O2 -161.51(18) . . . . ?
C32 C33 C34 C43 137.38(18) . . . . ?
C37 C33 C34 C43 -44.5(3) . . . . ?
C32 C33 C34 C35 -88.41(19) . . . . ?
C37 C33 C34 C35 89.7(2) . . . . ?
C26 C25 C35 C34 -174.27(18) . . . . ?
C30 C25 C35 C34 7.3(3) . . . . ?
C26 C25 C35 Cl4 -50.7(2) . . . . ?
C30 C25 C35 Cl4 130.90(17) . . . . ?
C26 C25 C35 Cl3 65.5(2) . . . . ?
C30 C25 C35 Cl3 -112.91(18) . . . . ?
O2 C34 C35 C25 -42.2(2) . . . . ?
C43 C34 C35 C25 -161.60(16) . . . . ?
C33 C34 C35 C25 65.9(2) . . . . ?
O2 C34 C35 Cl4 -164.35(12) . . . . ?
C43 C34 C35 Cl4 76.29(19) . . . . ?
C33 C34 C35 Cl4 -56.19(18) . . . . ?
O2 C34 C35 Cl3 76.79(15) . . . . ?
C43 C34 C35 Cl3 -42.57(19) . . . . ?
C33 C34 C35 Cl3 -175.06(12) . . . . ?
C32 C33 C37 C38 50.8(3) . . . . ?
C34 C33 C37 C38 -127.0(2) . . . . ?
C32 C33 C37 C42 -126.2(2) . . . . ?
C34 C33 C37 C42 56.0(3) . . . . ?
C42 C37 C38 C39 -3.2(3) . . . . ?
C33 C37 C38 C39 179.7(2) . . . . ?
C37 C38 C39 C40 0.6(4) . . . . ?
C38 C39 C40 C41 2.2(4) . . . . ?
C39 C40 C41 C42 -2.3(4) . . . . ?
C40 C41 C42 C37 -0.3(4) . . . . ?
C38 C37 C42 C41 3.1(3) . . . . ?
C33 C37 C42 C41 -179.9(2) . . . . ?
O2 C34 C43 C44 32.3(2) . . . . ?
C33 C34 C43 C44 -80.9(2) . . . . ?
C35 C34 C43 C44 148.66(18) . . . . ?
O2 C34 C43 C48 -153.50(19) . . . . ?
C33 C34 C43 C48 93.3(2) . . . . ?
C35 C34 C43 C48 -37.2(3) . . . . ?
C48 C43 C44 C45 0.0(3) . . . . ?
C34 C43 C44 C45 174.5(2) . . . . ?
C43 C44 C45 C46 0.4(4) . . . . ?
C44 C45 C46 C47 -1.0(4) . . . . ?
C45 C46 C47 C48 1.3(4) . . . . ?
C46 C47 C48 C43 -1.0(4) . . . . ?
C44 C43 C48 C47 0.3(3) . . . . ?
C34 C43 C48 C47 -173.9(2) . . . . ?
