#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/63/2216378.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2216378
loop_
_publ_author_name
'Jun-Hong Zhang'
'Qing-Peng He'
Yong-Wang
'Da-Qi Wang'
_publ_section_title
;
 2,4-Dibenzoyl-1,3,5-triphenylcyclohexan-1-ol dichloromethane
 hemisolvate
;
_journal_coeditor_code           CV2326
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4652
_journal_page_last               o4652
_journal_paper_doi               10.1107/S1600536807056322
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'C38 H31 O3, 0.5C H2 Cl2'
_chemical_formula_sum            'C38.5 H33 Cl O3'
_chemical_formula_weight         579.1
_chemical_name_systematic
;
2,4-Dibenzoyl-1,3,5-triphenylcyclohexan-1-ol dichloromethane hemisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.152(15)
_cell_angle_beta                 97.683(14)
_cell_angle_gamma                100.908(14)
_cell_formula_units_Z            4
_cell_length_a                   12.452(11)
_cell_length_b                   12.527(11)
_cell_length_c                   20.631(18)
_cell_measurement_reflns_used    3197
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.969
_cell_measurement_theta_min      2.472
_cell_volume                     3116(5)
_computing_cell_refinement       'Bruker SAINT (Siemens, 1996)'
_computing_data_collection       'Bruker SMART (Siemens, 1996)'
_computing_data_reduction        'Bruker SAINT (Siemens, 1996)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16393
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  0.9494
_exptl_absorpt_correction_T_min  0.9333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         10835
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0568
_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)+(0.0761P)²+0.1993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1747
_reflns_number_gt                5265
_reflns_number_total             10835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cv2326.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C38.5 H33 Cl1 O3'
_cod_database_code               2216378
_cod_database_fobs_code          2216378
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1 0.6656(2) 0.7680(2) 0.36319(11) 0.1137(8) Uani d PDU 0.60 A 1
Cl Cl2 0.7072(2) 0.8105(4) 0.49918(13) 0.1926(15) Uani d PDU 0.60 A 1
Cl Cl1' 0.6733(8) 0.7238(8) 0.4053(6) 0.320(5) Uani d PDU 0.40 B 2
Cl Cl2' 0.6652(5) 0.9270(4) 0.4809(2) 0.189(2) Uani d PDU 0.40 B 2
O O1 0.36092(18) 0.40310(17) 0.36048(10) 0.0615(6) Uani d . 1 . .
H H1 0.3285 0.3744 0.3888 0.092 Uiso calc R 1 . .
O O2 0.1561(2) 0.3367(2) 0.39103(12) 0.0739(7) Uani d . 1 . .
O O3 0.2578(2) 0.24637(19) 0.16499(11) 0.0682(7) Uani d . 1 . .
O O4 0.43540(19) 0.90376(19) 0.31106(12) 0.0751(7) Uani d . 1 . .
H H4 0.4821 0.8848 0.2908 0.113 Uiso calc R 1 . .
O O5 0.47955(19) 0.8726(2) 0.18429(12) 0.0724(7) Uani d . 1 . .
O O6 0.10992(18) 0.72014(18) 0.24378(12) 0.0683(7) Uani d . 1 . .
C C1 0.3194(2) 0.4986(2) 0.34476(14) 0.0447(8) Uani d . 1 . .
C C2 0.1943(2) 0.4668(2) 0.31583(13) 0.0427(7) Uani d . 1 . .
H H2 0.1683 0.5330 0.3041 0.051 Uiso calc R 1 . .
C C3 0.1743(2) 0.3851(2) 0.25358(14) 0.0438(8) Uani d . 1 . .
H H3 0.1951 0.3176 0.2672 0.053 Uiso calc R 1 . .
C C4 0.2475(2) 0.4258(2) 0.20236(14) 0.0441(8) Uani d . 1 . .
H H4A 0.2213 0.4871 0.1830 0.053 Uiso calc R 1 . .
C C5 0.3712(2) 0.4628(2) 0.23160(14) 0.0469(8) Uani d . 1 . .
H H5 0.3975 0.3983 0.2462 0.056 Uiso calc R 1 . .
C C6 0.3842(2) 0.5448(2) 0.29221(14) 0.0490(8) Uani d . 1 . .
H H6A 0.4619 0.5661 0.3106 0.059 Uiso calc R 1 . .
H H6B 0.3591 0.6098 0.2790 0.059 Uiso calc R 1 . .
C C7 0.3379(2) 0.5823(3) 0.40493(14) 0.0460(8) Uani d . 1 . .
C C8 0.3091(3) 0.6832(3) 0.40019(16) 0.0623(10) Uani d . 1 . .
H H8 0.2759 0.6996 0.3600 0.075 Uiso calc R 1 . .
C C9 0.3289(3) 0.7599(3) 0.45408(17) 0.0685(10) Uani d . 1 . .
H H9 0.3092 0.8274 0.4500 0.082 Uiso calc R 1 . .
C C10 0.3779(3) 0.7368(3) 0.51393(17) 0.0658(10) Uani d . 1 . .
H H10 0.3919 0.7885 0.5503 0.079 Uiso calc R 1 . .
C C11 0.4055(3) 0.6376(3) 0.51921(16) 0.0641(10) Uani d . 1 . .
H H11 0.4384 0.6218 0.5596 0.077 Uiso calc R 1 . .
C C12 0.3856(3) 0.5597(3) 0.46554(15) 0.0560(9) Uani d . 1 . .
H H12 0.4043 0.4919 0.4703 0.067 Uiso calc R 1 . .
C C13 0.1275(3) 0.4156(3) 0.36602(15) 0.0490(8) Uani d . 1 . .
C C14 0.0314(3) 0.4560(3) 0.38562(15) 0.0507(8) Uani d . 1 . .
C C15 -0.0007(3) 0.5486(3) 0.36472(17) 0.0656(10) Uani d . 1 . .
H H15 0.0393 0.5895 0.3368 0.079 Uiso calc R 1 . .
C C16 -0.0920(3) 0.5811(3) 0.3849(2) 0.0803(12) Uani d . 1 . .
H H16 -0.1133 0.6435 0.3702 0.096 Uiso calc R 1 . .
C C17 -0.1508(3) 0.5225(4) 0.4259(2) 0.0849(12) Uani d . 1 . .
H H17 -0.2115 0.5454 0.4398 0.102 Uiso calc R 1 . .
C C18 -0.1206(3) 0.4297(4) 0.44666(18) 0.0773(12) Uani d . 1 . .
H H18 -0.1620 0.3889 0.4740 0.093 Uiso calc R 1 . .
C C19 -0.0299(3) 0.3961(3) 0.42748(16) 0.0642(10) Uani d . 1 . .
H H19 -0.0093 0.3335 0.4424 0.077 Uiso calc R 1 . .
C C20 0.0529(3) 0.3561(2) 0.22293(14) 0.0455(8) Uani d . 1 . .
C C21 -0.0046(3) 0.2497(3) 0.21561(17) 0.0652(10) Uani d . 1 . .
H H21 0.0310 0.1948 0.2298 0.078 Uiso calc R 1 . .
C C22 -0.1147(3) 0.2233(3) 0.1873(2) 0.0848(13) Uani d . 1 . .
H H22 -0.1523 0.1509 0.1828 0.102 Uiso calc R 1 . .
C C23 -0.1684(3) 0.3017(4) 0.16631(18) 0.0781(12) Uani d . 1 . .
H H23 -0.2425 0.2834 0.1476 0.094 Uiso calc R 1 . .
C C24 -0.1132(3) 0.4080(3) 0.17269(17) 0.0714(11) Uani d . 1 . .
H H24 -0.1496 0.4621 0.1581 0.086 Uiso calc R 1 . .
C C25 -0.0029(3) 0.4352(3) 0.20089(16) 0.0570(9) Uani d . 1 . .
H H25 0.0341 0.5077 0.2051 0.068 Uiso calc R 1 . .
C C26 0.2361(3) 0.3329(3) 0.14882(15) 0.0493(8) Uani d . 1 . .
C C27 0.2015(3) 0.3452(3) 0.07848(16) 0.0538(9) Uani d . 1 . .
C C28 0.1639(4) 0.4334(3) 0.05594(19) 0.0923(14) Uani d . 1 . .
H H28 0.1616 0.4920 0.0857 0.111 Uiso calc R 1 . .
C C29 0.1288(5) 0.4374(4) -0.0105(2) 0.1158(18) Uani d . 1 . .
H H29 0.1021 0.4976 -0.0246 0.139 Uiso calc R 1 . .
C C30 0.1335(4) 0.3542(4) -0.0546(2) 0.0992(16) Uani d . 1 . .
H H30 0.1111 0.3573 -0.0991 0.119 Uiso calc R 1 . .
C C31 0.1707(4) 0.2667(4) -0.0337(2) 0.0949(15) Uani d . 1 . .
H H31 0.1737 0.2092 -0.0641 0.114 Uiso calc R 1 . .
C C32 0.2046(3) 0.2609(3) 0.03230(19) 0.0770(11) Uani d . 1 . .
H H32 0.2297 0.1995 0.0457 0.092 Uiso calc R 1 . .
C C33 0.4386(3) 0.5055(3) 0.17995(15) 0.0478(8) Uani d . 1 . .
C C34 0.4320(3) 0.6037(3) 0.15533(17) 0.0644(10) Uani d . 1 . .
H H34 0.3875 0.6469 0.1726 0.077 Uiso calc R 1 . .
C C35 0.4894(3) 0.6397(3) 0.10586(19) 0.0757(11) Uani d . 1 . .
H H35 0.4827 0.7058 0.0896 0.091 Uiso calc R 1 . .
C C36 0.5563(3) 0.5777(4) 0.08089(19) 0.0773(12) Uani d . 1 . .
H H36 0.5949 0.6013 0.0472 0.093 Uiso calc R 1 . .
C C37 0.5665(3) 0.4810(3) 0.10538(19) 0.0764(11) Uani d . 1 . .
H H37 0.6128 0.4391 0.0888 0.092 Uiso calc R 1 . .
C C38 0.5081(3) 0.4456(3) 0.15460(16) 0.0618(9) Uani d . 1 . .
H H38 0.5159 0.3798 0.1711 0.074 Uiso calc R 1 . .
C C39 0.4095(3) 1.0040(3) 0.28854(15) 0.0497(8) Uani d . 1 . .
C C40 0.3593(2) 0.9856(2) 0.21476(14) 0.0435(7) Uani d . 1 . .
H H40 0.3385 1.0533 0.2013 0.052 Uiso calc R 1 . .
C C41 0.2570(2) 0.8929(2) 0.20069(15) 0.0462(8) Uani d . 1 . .
H H41 0.2808 0.8252 0.2113 0.055 Uiso calc R 1 . .
C C42 0.1701(2) 0.9110(2) 0.24427(14) 0.0446(8) Uani d . 1 . .
H H42 0.1362 0.9713 0.2295 0.054 Uiso calc R 1 . .
C C43 0.2189(2) 0.9378(3) 0.31802(15) 0.0504(8) Uani d . 1 . .
H H43 0.2420 0.8724 0.3337 0.060 Uiso calc R 1 . .
C C44 0.3210(2) 1.0300(3) 0.32778(15) 0.0528(8) Uani d . 1 . .
H H44A 0.2992 1.0964 0.3145 0.063 Uiso calc R 1 . .
H H44B 0.3516 1.0429 0.3741 0.063 Uiso calc R 1 . .
C C45 0.5130(3) 1.0956(3) 0.29897(15) 0.0520(8) Uani d . 1 . .
C C46 0.6171(3) 1.0724(3) 0.31124(18) 0.0731(11) Uani d . 1 . .
H H46 0.6252 1.0008 0.3156 0.088 Uiso calc R 1 . .
C C47 0.7105(3) 1.1560(4) 0.3171(2) 0.0887(13) Uani d . 1 . .
H H47 0.7805 1.1395 0.3251 0.106 Uiso calc R 1 . .
C C48 0.7006(4) 1.2612(4) 0.31141(18) 0.0806(12) Uani d . 1 . .
H H48 0.7633 1.3162 0.3147 0.097 Uiso calc R 1 . .
C C49 0.5980(3) 1.2851(3) 0.30080(17) 0.0745(11) Uani d . 1 . .
H H49 0.5904 1.3571 0.2977 0.089 Uiso calc R 1 . .
C C50 0.5043(3) 1.2025(3) 0.29459(16) 0.0623(10) Uani d . 1 . .
H H50 0.4347 1.2199 0.2873 0.075 Uiso calc R 1 . .
C C51 0.4469(3) 0.9577(3) 0.17487(16) 0.0530(9) Uani d . 1 . .
C C52 0.4938(3) 1.0293(3) 0.12746(15) 0.0496(8) Uani d . 1 . .
C C53 0.4558(3) 1.1216(3) 0.10951(17) 0.0645(10) Uani d . 1 . .
H H53 0.3984 1.1423 0.1286 0.077 Uiso calc R 1 . .
C C54 0.5018(3) 1.1827(3) 0.06389(19) 0.0780(11) Uani d . 1 . .
H H54 0.4747 1.2438 0.0519 0.094 Uiso calc R 1 . .
C C55 0.5872(3) 1.1544(4) 0.03611(19) 0.0813(13) Uani d . 1 . .
H H55 0.6187 1.1965 0.0056 0.098 Uiso calc R 1 . .
C C56 0.6260(3) 1.0641(4) 0.0533(2) 0.0830(13) Uani d . 1 . .
H H56 0.6843 1.0450 0.0345 0.100 Uiso calc R 1 . .
C C57 0.5800(3) 1.0009(3) 0.09827(17) 0.0653(10) Uani d . 1 . .
H H57 0.6067 0.9390 0.1091 0.078 Uiso calc R 1 . .
C C58 0.2059(2) 0.8773(3) 0.12931(16) 0.0491(8) Uani d . 1 . .
C C59 0.1685(3) 0.9616(3) 0.09842(16) 0.0598(9) Uani d . 1 . .
H H59 0.1757 1.0289 0.1225 0.072 Uiso calc R 1 . .
C C60 0.1211(3) 0.9480(4) 0.03316(19) 0.0761(11) Uani d . 1 . .
H H60 0.0984 1.0061 0.0134 0.091 Uiso calc R 1 . .
C C61 0.1077(3) 0.8484(5) -0.0023(2) 0.0906(14) Uani d . 1 . .
H H61 0.0738 0.8378 -0.0459 0.109 Uiso calc R 1 . .
C C62 0.1442(4) 0.7648(4) 0.0267(2) 0.0916(14) Uani d . 1 . .
H H62 0.1361 0.6975 0.0024 0.110 Uiso calc R 1 . .
C C63 0.1931(3) 0.7790(3) 0.0918(2) 0.0720(11) Uani d . 1 . .
H H63 0.2179 0.7211 0.1106 0.086 Uiso calc R 1 . .
C C64 0.0804(3) 0.8076(3) 0.23779(15) 0.0485(8) Uani d . 1 . .
C C65 -0.0391(3) 0.8106(3) 0.22748(15) 0.0489(8) Uani d . 1 . .
C C66 -0.0807(3) 0.9029(3) 0.21618(19) 0.0741(11) Uani d . 1 . .
H H66 -0.0322 0.9683 0.2136 0.089 Uiso calc R 1 . .
C C67 -0.1927(3) 0.9005(3) 0.2086(2) 0.0922(14) Uani d . 1 . .
H H67 -0.2191 0.9639 0.2016 0.111 Uiso calc R 1 . .
C C68 -0.2644(3) 0.8055(4) 0.2114(2) 0.0830(12) Uani d . 1 . .
H H68 -0.3401 0.8037 0.2055 0.100 Uiso calc R 1 . .
C C69 -0.2262(3) 0.7127(3) 0.22272(18) 0.0731(11) Uani d . 1 . .
H H69 -0.2755 0.6478 0.2252 0.088 Uiso calc R 1 . .
C C70 -0.1142(3) 0.7154(3) 0.23058(16) 0.0588(9) Uani d . 1 . .
H H70 -0.0886 0.6516 0.2382 0.071 Uiso calc R 1 . .
C C71 0.1287(3) 0.9628(3) 0.35635(15) 0.0514(8) Uani d . 1 . .
C C72 0.0953(3) 1.0615(3) 0.35598(17) 0.0651(10) Uani d . 1 . .
H H72 0.1337 1.1175 0.3357 0.078 Uiso calc R 1 . .
C C73 0.0060(3) 1.0784(4) 0.3852(2) 0.0820(12) Uani d . 1 . .
H H73 -0.0158 1.1453 0.3841 0.098 Uiso calc R 1 . .
C C74 -0.0505(3) 0.9978(4) 0.4156(2) 0.0910(14) Uani d . 1 . .
H H74 -0.1115 1.0092 0.4346 0.109 Uiso calc R 1 . .
C C75 -0.0171(3) 0.8993(4) 0.41813(19) 0.0854(13) Uani d . 1 . .
H H75 -0.0545 0.8444 0.4396 0.102 Uiso calc R 1 . .
C C76 0.0716(3) 0.8826(3) 0.38880(17) 0.0663(10) Uani d . 1 . .
H H76 0.0939 0.8159 0.3907 0.080 Uiso calc R 1 . .
C C77 0.6124(5) 0.8111(7) 0.4318(3) 0.172(3) Uani d PDU 0.60 A 1
H H77A 0.5982 0.8842 0.4284 0.207 Uiso calc PR 0.60 A 1
H H77B 0.5433 0.7624 0.4352 0.207 Uiso calc PR 0.60 A 1
C C77' 0.6124(5) 0.8111(7) 0.4318(3) 0.172(3) Uani d PU 0.40 B 2
H H77C 0.5560 0.7712 0.4541 0.207 Uiso calc PR 0.40 B 2
H H77D 0.5730 0.8337 0.3930 0.207 Uiso calc PR 0.40 B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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_site_symmetry_1
_geom_angle
C1 O1 H1 . 109.5
O2 O2 C13 1 0(10)
C39 O4 H4 . 109.5
O5 O5 C51 1 0(10)
O1 C1 C6 . 105.1(2)
O1 C1 C7 . 111.3(2)
C6 C1 C7 . 110.4(2)
O1 C1 C2 . 110.2(2)
C6 C1 C2 . 109.2(2)
C7 C1 C2 . 110.5(2)
C13 C2 C3 . 108.6(2)
C13 C2 C1 . 110.7(2)
C3 C2 C1 . 111.3(2)
C13 C2 H2 . 108.7
C3 C2 H2 . 108.7
C1 C2 H2 . 108.7
C20 C3 C4 . 110.7(2)
C20 C3 C2 . 112.2(2)
C4 C3 C2 . 112.2(2)
C20 C3 H3 . 107.1
C4 C3 H3 . 107.1
C2 C3 H3 . 107.1
C26 C4 C3 . 108.1(2)
C26 C4 C5 . 108.5(2)
C3 C4 C5 . 113.0(2)
C26 C4 H4A . 109.0
C3 C4 H4A . 109.0
C5 C4 H4A . 109.0
C33 C5 C6 . 113.3(3)
C33 C5 C4 . 110.9(2)
C6 C5 C4 . 110.0(2)
C33 C5 H5 . 107.5
C6 C5 H5 . 107.5
C4 C5 H5 . 107.5
C1 C6 C5 . 112.4(3)
C1 C6 H6A . 109.1
C5 C6 H6A . 109.1
C1 C6 H6B . 109.1
C5 C6 H6B . 109.1
H6A C6 H6B . 107.8
C12 C7 C8 . 118.2(3)
C12 C7 C1 . 120.7(3)
C8 C7 C1 . 121.1(3)
C9 C8 C7 . 121.1(3)
C9 C8 H8 . 119.5
C7 C8 H8 . 119.5
C10 C9 C8 . 120.1(4)
C10 C9 H9 . 120.0
C8 C9 H9 . 120.0
C11 C10 C9 . 119.3(3)
C11 C10 H10 . 120.4
C9 C10 H10 . 120.4
C10 C11 C12 . 121.2(3)
C10 C11 H11 . 119.4
C12 C11 H11 . 119.4
C7 C12 C11 . 120.2(3)
C7 C12 H12 . 119.9
C11 C12 H12 . 119.9
O2 C13 O2 1 0.0(2)
O2 C13 C14 1 119.7(3)
O2 C13 C14 . 119.7(3)
O2 C13 C2 1 117.5(3)
O2 C13 C2 . 117.5(3)
C14 C13 C2 . 122.8(3)
C15 C14 C19 . 118.7(3)
C15 C14 C13 . 123.7(3)
C19 C14 C13 . 117.6(3)
C14 C15 C16 . 120.4(4)
C14 C15 H15 . 119.8
C16 C15 H15 . 119.8
C17 C16 C15 . 120.5(4)
C17 C16 H16 . 119.8
C15 C16 H16 . 119.8
C16 C17 C18 . 119.9(4)
C16 C17 H17 . 120.1
C18 C17 H17 . 120.1
C17 C18 C19 . 120.6(4)
C17 C18 H18 . 119.7
C19 C18 H18 . 119.7
C18 C19 C14 . 119.9(4)
C18 C19 H19 . 120.1
C14 C19 H19 . 120.1
C21 C20 C25 . 117.8(3)
C21 C20 C3 . 120.9(3)
C25 C20 C3 . 121.4(3)
C20 C21 C22 . 120.8(3)
C20 C21 H21 . 119.6
C22 C21 H21 . 119.6
C23 C22 C21 . 120.7(4)
C23 C22 H22 . 119.6
C21 C22 H22 . 119.6
C22 C23 C24 . 119.7(4)
C22 C23 H23 . 120.2
C24 C23 H23 . 120.2
C23 C24 C25 . 120.0(4)
C23 C24 H24 . 120.0
C25 C24 H24 . 120.0
C20 C25 C24 . 121.0(3)
C20 C25 H25 . 119.5
C24 C25 H25 . 119.5
O3 C26 C27 . 120.0(3)
O3 C26 C4 . 118.0(3)
C27 C26 C4 . 121.9(3)
C28 C27 C32 . 117.1(3)
C28 C27 C26 . 124.7(3)
C32 C27 C26 . 118.2(3)
C27 C28 C29 . 121.5(4)
C27 C28 H28 . 119.3
C29 C28 H28 . 119.3
C30 C29 C28 . 120.1(5)
C30 C29 H29 . 119.9
C28 C29 H29 . 119.9
C31 C30 C29 . 119.6(4)
C31 C30 H30 . 120.2
C29 C30 H30 . 120.2
C30 C31 C32 . 121.0(4)
C30 C31 H31 . 119.5
C32 C31 H31 . 119.5
C27 C32 C31 . 120.7(4)
C27 C32 H32 . 119.7
C31 C32 H32 . 119.7
C34 C33 C38 . 117.3(3)
C34 C33 C5 . 122.1(3)
C38 C33 C5 . 120.6(3)
C35 C34 C33 . 121.8(4)
C35 C34 H34 . 119.1
C33 C34 H34 . 119.1
C36 C35 C34 . 119.6(4)
C36 C35 H35 . 120.2
C34 C35 H35 . 120.2
C35 C36 C37 . 120.0(4)
C35 C36 H36 . 120.0
C37 C36 H36 . 120.0
C36 C37 C38 . 119.9(4)
C36 C37 H37 . 120.0
C38 C37 H37 . 120.0
C37 C38 C33 . 121.4(4)
C37 C38 H38 . 119.3
C33 C38 H38 . 119.3
O4 C39 C44 . 105.1(3)
O4 C39 C45 . 111.1(3)
C44 C39 C45 . 112.5(3)
O4 C39 C40 . 110.4(2)
C44 C39 C40 . 108.2(2)
C45 C39 C40 . 109.5(2)
C51 C40 C41 . 109.1(2)
C51 C40 C39 . 108.7(2)
C41 C40 C39 . 112.2(2)
C51 C40 H40 . 109.0
C41 C40 H40 . 109.0
C39 C40 H40 . 109.0
C58 C41 C40 . 112.3(2)
C58 C41 C42 . 110.0(2)
C40 C41 C42 . 111.5(2)
C58 C41 H41 . 107.6
C40 C41 H41 . 107.6
C42 C41 H41 . 107.6
C64 C42 C41 . 109.4(2)
C64 C42 C43 . 107.6(2)
C41 C42 C43 . 113.0(2)
C64 C42 H42 . 108.9
C41 C42 H42 . 108.9
C43 C42 H42 . 108.9
C71 C43 C44 . 113.1(3)
C71 C43 C42 . 109.0(2)
C44 C43 C42 . 111.0(2)
C71 C43 H43 . 107.9
C44 C43 H43 . 107.9
C42 C43 H43 . 107.9
C39 C44 C43 . 112.3(3)
C39 C44 H44A . 109.2
C43 C44 H44A . 109.2
C39 C44 H44B . 109.2
C43 C44 H44B . 109.2
H44A C44 H44B . 107.9
C50 C45 C46 . 118.2(3)
C50 C45 C39 . 120.9(3)
C46 C45 C39 . 120.8(3)
C45 C46 C47 . 120.1(4)
C45 C46 H46 . 119.9
C47 C46 H46 . 119.9
C48 C47 C46 . 120.9(4)
C48 C47 H47 . 119.5
C46 C47 H47 . 119.5
C47 C48 C49 . 119.3(4)
C47 C48 H48 . 120.4
C49 C48 H48 . 120.4
C48 C49 C50 . 120.3(4)
C48 C49 H49 . 119.9
C50 C49 H49 . 119.9
C45 C50 C49 . 121.1(4)
C45 C50 H50 . 119.4
C49 C50 H50 . 119.4
O5 C51 O5 1 0.0(2)
O5 C51 C52 1 120.0(3)
O5 C51 C52 . 120.0(3)
O5 C51 C40 1 117.3(3)
O5 C51 C40 . 117.3(3)
C52 C51 C40 . 122.7(3)
C53 C52 C57 . 118.1(3)
C53 C52 C51 . 124.1(3)
C57 C52 C51 . 117.8(3)
C54 C53 C52 . 120.8(4)
C54 C53 H53 . 119.6
C52 C53 H53 . 119.6
C55 C54 C53 . 120.4(4)
C55 C54 H54 . 119.8
C53 C54 H54 . 119.8
C56 C55 C54 . 119.6(4)
C56 C55 H55 . 120.2
C54 C55 H55 . 120.2
C55 C56 C57 . 120.9(4)
C55 C56 H56 . 119.6
C57 C56 H56 . 119.6
C56 C57 C52 . 120.2(4)
C56 C57 H57 . 119.9
C52 C57 H57 . 119.9
C63 C58 C59 . 116.9(3)
C63 C58 C41 . 121.7(3)
C59 C58 C41 . 121.4(3)
C60 C59 C58 . 121.9(3)
C60 C59 H59 . 119.0
C58 C59 H59 . 119.0
C61 C60 C59 . 119.5(4)
C61 C60 H60 . 120.2
C59 C60 H60 . 120.2
C62 C61 C60 . 119.6(4)
C62 C61 H61 . 120.2
C60 C61 H61 . 120.2
C61 C62 C63 . 120.7(4)
C61 C62 H62 . 119.6
C63 C62 H62 . 119.6
C58 C63 C62 . 121.2(4)
C58 C63 H63 . 119.4
C62 C63 H63 . 119.4
O6 C64 C65 . 119.9(3)
O6 C64 C42 . 117.9(3)
C65 C64 C42 . 122.2(3)
C66 C65 C70 . 117.3(3)
C66 C65 C64 . 124.3(3)
C70 C65 C64 . 118.4(3)
C65 C66 C67 . 121.3(4)
C65 C66 H66 . 119.4
C67 C66 H66 . 119.4
C68 C67 C66 . 120.0(4)
C68 C67 H67 . 120.0
C66 C67 H67 . 120.0
C67 C68 C69 . 120.3(4)
C67 C68 H68 . 119.8
C69 C68 H68 . 119.8
C68 C69 C70 . 119.6(4)
C68 C69 H69 . 120.2
C70 C69 H69 . 120.2
C69 C70 C65 . 121.5(3)
C69 C70 H70 . 119.3
C65 C70 H70 . 119.3
C72 C71 C76 . 117.8(3)
C72 C71 C43 . 121.9(3)
C76 C71 C43 . 120.1(3)
C73 C72 C71 . 120.9(4)
C73 C72 H72 . 119.5
C71 C72 H72 . 119.5
C74 C73 C72 . 120.4(4)
C74 C73 H73 . 119.8
C72 C73 H73 . 119.8
C73 C74 C75 . 119.8(4)
C73 C74 H74 . 120.1
C75 C74 H74 . 120.1
C76 C75 C74 . 119.6(4)
C76 C75 H75 . 120.2
C74 C75 H75 . 120.2
C75 C76 C71 . 121.4(4)
C75 C76 H76 . 119.3
C71 C76 H76 . 119.3
Cl2 C77 Cl1 . 107.9(4)
Cl2 C77 H77A . 110.1
Cl1 C77 H77A . 110.1
Cl2 C77 H77B . 110.1
Cl1 C77 H77B . 110.1
H77A C77 H77B . 108.4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cl1 C77 . 1.736(7)
Cl2 C77 . 1.700(7)
O1 C1 . 1.432(3)
O1 H1 . 0.8200
O2 O2 1 0.000(6)
O2 C13 . 1.236(4)
O3 C26 . 1.224(3)
O4 C39 . 1.446(4)
O4 H4 . 0.8200
O5 O5 1 0.000(8)
O5 C51 . 1.230(4)
O6 C64 . 1.229(3)
C1 C6 . 1.520(4)
C1 C7 . 1.529(4)
C1 C2 . 1.557(4)
C2 C13 . 1.517(4)
C2 C3 . 1.545(4)
C2 H2 . 0.9800
C3 C20 . 1.524(4)
C3 C4 . 1.538(4)
C3 H3 . 0.9800
C4 C26 . 1.518(4)
C4 C5 . 1.547(4)
C4 H4A . 0.9800
C5 C33 . 1.509(4)
C5 C6 . 1.531(4)
C5 H5 . 0.9800
C6 H6A . 0.9700
C6 H6B . 0.9700
C7 C12 . 1.383(4)
C7 C8 . 1.384(4)
C8 C9 . 1.379(4)
C8 H8 . 0.9300
C9 C10 . 1.378(5)
C9 H9 . 0.9300
C10 C11 . 1.358(5)
C10 H10 . 0.9300
C11 C12 . 1.386(4)
C11 H11 . 0.9300
C12 H12 . 0.9300
C13 O2 1 1.236(4)
C13 C14 . 1.477(5)
C14 C15 . 1.375(4)
C14 C19 . 1.394(4)
C15 C16 . 1.381(5)
C15 H15 . 0.9300
C16 C17 . 1.358(5)
C16 H16 . 0.9300
C17 C18 . 1.368(5)
C17 H17 . 0.9300
C18 C19 . 1.373(5)
C18 H18 . 0.9300
C19 H19 . 0.9300
C20 C21 . 1.376(4)
C20 C25 . 1.383(4)
C21 C22 . 1.385(5)
C21 H21 . 0.9300
C22 C23 . 1.354(5)
C22 H22 . 0.9300
C23 C24 . 1.366(5)
C23 H23 . 0.9300
C24 C25 . 1.386(4)
C24 H24 . 0.9300
C25 H25 . 0.9300
C26 C27 . 1.485(5)
C27 C28 . 1.366(5)
C27 C32 . 1.380(5)
C28 C29 . 1.390(5)
C28 H28 . 0.9300
C29 C30 . 1.347(6)
C29 H29 . 0.9300
C30 C31 . 1.346(6)
C30 H30 . 0.9300
C31 C32 . 1.381(5)
C31 H31 . 0.9300
C32 H32 . 0.9300
C33 C34 . 1.377(4)
C33 C38 . 1.378(4)
C34 C35 . 1.377(5)
C34 H34 . 0.9300
C35 C36 . 1.365(5)
C35 H35 . 0.9300
C36 C37 . 1.368(5)
C36 H36 . 0.9300
C37 C38 . 1.377(5)
C37 H37 . 0.9300
C38 H38 . 0.9300
C39 C44 . 1.521(4)
C39 C45 . 1.534(4)
C39 C40 . 1.550(4)
C40 C51 . 1.526(4)
C40 C41 . 1.533(4)
C40 H40 . 0.9800
C41 C58 . 1.507(4)
C41 C42 . 1.535(4)
C41 H41 . 0.9800
C42 C64 . 1.527(4)
C42 C43 . 1.549(4)
C42 H42 . 0.9800
C43 C71 . 1.524(4)
C43 C44 . 1.527(4)
C43 H43 . 0.9800
C44 H44A . 0.9700
C44 H44B . 0.9700
C45 C50 . 1.372(5)
C45 C46 . 1.377(5)
C46 C47 . 1.395(5)
C46 H46 . 0.9300
C47 C48 . 1.359(5)
C47 H47 . 0.9300
C48 C49 . 1.360(5)
C48 H48 . 0.9300
C49 C50 . 1.390(5)
C49 H49 . 0.9300
C50 H50 . 0.9300
C51 O5 1 1.230(4)
C51 C52 . 1.477(5)
C52 C53 . 1.385(4)
C52 C57 . 1.388(4)
C53 C54 . 1.372(5)
C53 H53 . 0.9300
C54 C55 . 1.364(5)
C54 H54 . 0.9300
C55 C56 . 1.363(5)
C55 H55 . 0.9300
C56 C57 . 1.375(5)
C56 H56 . 0.9300
C57 H57 . 0.9300
C58 C63 . 1.376(4)
C58 C59 . 1.393(4)
C59 C60 . 1.381(5)
C59 H59 . 0.9300
C60 C61 . 1.370(6)
C60 H60 . 0.9300
C61 C62 . 1.364(6)
C61 H61 . 0.9300
C62 C63 . 1.383(6)
C62 H62 . 0.9300
C63 H63 . 0.9300
C64 C65 . 1.482(4)
C65 C66 . 1.377(4)
C65 C70 . 1.381(4)
C66 C67 . 1.377(5)
C66 H66 . 0.9300
C67 C68 . 1.356(5)
C67 H67 . 0.9300
C68 C69 . 1.361(5)
C68 H68 . 0.9300
C69 C70 . 1.376(5)
C69 H69 . 0.9300
C70 H70 . 0.9300
C71 C72 . 1.376(4)
C71 C76 . 1.385(4)
C72 C73 . 1.376(5)
C72 H72 . 0.9300
C73 C74 . 1.359(5)
C73 H73 . 0.9300
C74 C75 . 1.377(6)
C74 H74 . 0.9300
C75 C76 . 1.370(5)
C75 H75 . 0.9300
C76 H76 . 0.9300
C77 H77A . 0.9700
C77 H77B . 0.9700
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1 O2 1 0.82 2.12 2.701(4) 128.1
O4 H4 O5 1 0.82 2.19 2.759(4) 127.0
