#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:17:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178378 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/00/4020046.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_4020046
loop_
_publ_author_name
'Xiao-Zhang Zhu'
'Chuan-Feng Chen'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              917
_journal_page_last               924
_journal_paper_doi               10.1021/jo0483015
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C35 H18 Cl2 O6'
_chemical_formula_weight         605.39
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 110.56(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.833(2)
_cell_length_b                   15.927(3)
_cell_length_c                   15.686(3)
_cell_measurement_reflns_used    25482
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.84
_cell_volume                     2768.2(10)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Rigaku Raxis Rapid IP'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1126
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6340
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_T_max  1.1711
_exptl_absorpt_correction_T_min  0.8611
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   abscor
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platlet
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.577
_exptl_crystal_size_mid          0.466
_exptl_crystal_size_min          0.058
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6340
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1571
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0625P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1811
_reflns_number_gt                2742
_reflns_number_total             6340
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020046
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.8220(3) -0.05532(18) 0.35079(18) 0.0627(8) Uani 1 1 d . . .
O2 O 0.9072(3) 0.18234(19) 0.6050(2) 0.0706(9) Uani 1 1 d . . .
O3 O 0.5269(2) 0.12377(16) 0.62087(16) 0.0493(7) Uani 1 1 d . . .
O4 O 0.7947(3) -0.22590(17) -0.06928(18) 0.0623(8) Uani 1 1 d . . .
O5 O 0.4478(3) -0.07905(18) -0.34140(16) 0.0655(8) Uani 1 1 d . . .
O6 O 0.3438(2) 0.0922(2) -0.13203(16) 0.0668(9) Uani 1 1 d . . .
C1 C 0.8417(3) -0.0015(3) 0.4091(2) 0.0436(9) Uani 1 1 d . . .
C2 C 0.9159(3) 0.0730(3) 0.4097(3) 0.0507(10) Uani 1 1 d . . .
H2A H 0.9479 0.0794 0.3638 0.061 Uiso 1 1 calc R . .
C3 C 0.9383(3) 0.1314(3) 0.4743(3) 0.0523(10) Uani 1 1 d . . .
H3A H 0.9886 0.1760 0.4735 0.063 Uiso 1 1 calc R . .
C4 C 0.8870(3) 0.1281(3) 0.5466(3) 0.0464(10) Uani 1 1 d . . .
C5 C 0.8104(3) 0.0549(2) 0.5449(2) 0.0372(8) Uani 1 1 d . . .
C6 C 0.7929(3) -0.0065(2) 0.4841(2) 0.0373(8) Uani 1 1 d . . .
C7 C 0.8326(3) -0.1883(2) 0.6256(2) 0.0473(10) Uani 1 1 d . . .
H7A H 0.8193 -0.2322 0.5841 0.057 Uiso 1 1 calc R . .
C8 C 0.7878(3) -0.1091(2) 0.5971(2) 0.0373(8) Uani 1 1 d . . .
C9 C 0.8044(3) -0.0438(2) 0.6598(2) 0.0406(9) Uani 1 1 d . . .
C10 C 0.8695(3) -0.0577(3) 0.7511(2) 0.0492(10) Uani 1 1 d . . .
H10A H 0.8818 -0.0144 0.7931 0.059 Uiso 1 1 calc R . .
C11 C 0.9157(3) -0.1364(3) 0.7789(3) 0.0569(12) Uani 1 1 d . . .
H11A H 0.9597 -0.1460 0.8402 0.068 Uiso 1 1 calc R . .
C12 C 0.8979(3) -0.2014(3) 0.7175(3) 0.0590(12) Uani 1 1 d . . .
H12A H 0.9298 -0.2542 0.7375 0.071 Uiso 1 1 calc R . .
C13 C 0.6053(3) -0.0417(2) 0.4989(2) 0.0332(8) Uani 1 1 d . . .
C14 C 0.6189(3) 0.0202(2) 0.5586(2) 0.0346(8) Uani 1 1 d . . .
C15 C 0.5160(3) 0.0673(2) 0.5660(2) 0.0351(8) Uani 1 1 d . . .
C16 C 0.7198(3) -0.0811(2) 0.4979(2) 0.0352(8) Uani 1 1 d . . .
H16A H 0.7078 -0.1260 0.4528 0.042 Uiso 1 1 calc R . .
C17 C 0.7499(3) 0.0392(2) 0.6152(2) 0.0390(9) Uani 1 1 d . . .
H17A H 0.7599 0.0854 0.6585 0.047 Uiso 1 1 calc R . .
C18 C 0.7122(4) -0.1937(2) -0.1302(3) 0.0466(10) Uani 1 1 d . . .
C19 C 0.6542(4) -0.2362(3) -0.2181(3) 0.0608(12) Uani 1 1 d . . .
H19A H 0.6774 -0.2905 -0.2260 0.073 Uiso 1 1 calc R . .
C20 C 0.5691(4) -0.1983(3) -0.2863(3) 0.0599(12) Uani 1 1 d . . .
H20A H 0.5350 -0.2268 -0.3412 0.072 Uiso 1 1 calc R . .
C21 C 0.5267(4) -0.1124(3) -0.2780(2) 0.0471(10) Uani 1 1 d . . .
C22 C 0.5843(3) -0.0708(2) -0.1890(2) 0.0426(9) Uani 1 1 d . . .
C23 C 0.6676(3) -0.1097(2) -0.1207(2) 0.0416(9) Uani 1 1 d . . .
C24 C 0.8725(4) 0.0589(3) -0.0212(2) 0.0539(11) Uani 1 1 d . . .
H24A H 0.9288 0.0332 0.0291 0.065 Uiso 1 1 calc R . .
C25 C 0.7604(3) 0.0235(2) -0.0619(2) 0.0441(9) Uani 1 1 d . . .
C26 C 0.6754(3) 0.0642(2) -0.1350(2) 0.0417(9) Uani 1 1 d . . .
C27 C 0.7035(4) 0.1384(2) -0.1678(2) 0.0516(10) Uani 1 1 d . . .
H27A H 0.6458 0.1659 -0.2158 0.062 Uiso 1 1 calc R . .
C28 C 0.8181(4) 0.1719(3) -0.1290(3) 0.0641(12) Uani 1 1 d . . .
H28A H 0.8387 0.2207 -0.1527 0.077 Uiso 1 1 calc R . .
C29 C 0.9013(4) 0.1330(3) -0.0553(3) 0.0679(13) Uani 1 1 d . . .
H29A H 0.9775 0.1565 -0.0282 0.081 Uiso 1 1 calc R . .
C30 C 0.6035(3) -0.0308(2) -0.0141(2) 0.0449(9) Uani 1 1 d . . .
C31 C 0.5218(3) 0.0095(2) -0.0825(2) 0.0438(9) Uani 1 1 d . . .
C32 C 0.4124(3) 0.0477(2) -0.0732(2) 0.0470(10) Uani 1 1 d . . .
C33 C 0.7145(3) -0.0578(2) -0.0341(2) 0.0431(9) Uani 1 1 d . . .
H33A H 0.7749 -0.0869 0.0166 0.052 Uiso 1 1 calc R . .
C34 C 0.5546(3) 0.0181(2) -0.1678(2) 0.0446(9) Uani 1 1 d . . .
H34A H 0.4924 0.0457 -0.2186 0.053 Uiso 1 1 calc R . .
C35 C 0.7012(8) 0.2013(5) 0.1211(5) 0.175(4) Uani 1 1 d . . .
H35A H 0.6958 0.2518 0.1541 0.210 Uiso 1 1 calc R . .
H35B H 0.7774 0.2050 0.1111 0.210 Uiso 1 1 calc R . .
Cl1 Cl 0.6009(3) 0.21101(12) 0.02414(11) 0.2189(16) Uani 1 1 d . . .
Cl2 Cl 0.71723(17) 0.12635(13) 0.19153(12) 0.1550(9) Uani 1 1 d . . .
