
data_7-out
_publ_contact_author_name        'Prof. J. N. Moorthy'
_publ_contact_author_address     
;Department of chemistry
Indian Institute of Technology
Kanpur 208016
INDIA
;
_publ_contact_author_email       moorthy@iitk.ac.in
_publ_contact_author_phone       +91-512-2597438
_publ_contact_author_fax         +91-512-2596806
loop_
_publ_author_name
_publ_author_address
'Prof. J. N. Moorthy'
;Department of chemistry
Indian Institute of Technology 
Kanpur 208016
INDIA
;
'Arindam Mukhopadhyay'
;Department of Chemistry
Indian Institute of Technology
Kanpur 208016
INDIA
; 
'Kanyashree Jana'
;Department of Chemistry
Indian Institute of Technology
Kanpur 208016
INDIA 
; 
'Kalyanasis Sahu'
;Department of Chemistry
Indian Institute of Technology
Guwahati 781039
INDIA
; 
'Tousif Hossen'
;Department of Chemistry
Indian Institute of Technology
Guwahati 781039
INDIA
; 

_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          '2(C29 H16 O2), C H Cl3'
_chemical_formula_sum
 'C59 H33 Cl3 O4'
_chemical_formula_weight          912.20

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'

_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/n'
_space_group_name_Hall            '-P 2yn'

_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.
;

loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                    12.1609(10)
_cell_length_b                    9.9347(8)
_cell_length_c                    34.851(3)
_cell_angle_alpha                 90
_cell_angle_beta                  96.334(2)
_cell_angle_gamma                 90
_cell_volume                      4184.8(6)
_cell_formula_units_Z             4
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     5579
_cell_measurement_theta_min       2.133
_cell_measurement_theta_max       28.384

_exptl_crystal_description        block
_exptl_crystal_colour             yellow
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_density_diffrn     1.448
_exptl_crystal_F_000              1880
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.24
_exptl_crystal_size_mid           0.18
_exptl_crystal_size_min           0.12
_exptl_absorpt_coefficient_mu     0.274
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'sealed tube'
_diffrn_measurement_device_type   'Bruker APEX-II CCD'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             60581
_diffrn_reflns_av_unetI/netI      0.1337
_diffrn_reflns_av_R_equivalents   0.1418
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_h_max        16
_diffrn_reflns_limit_k_min        -13
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -46
_diffrn_reflns_limit_l_max        46
_diffrn_reflns_theta_min          2.133
_diffrn_reflns_theta_max          28.384
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.997
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.997
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.997
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              10453
_reflns_number_gt                 5579
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .

_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection        'Bruker APEX2'
_computing_cell_refinement        'Bruker SAINT'
_computing_data_reduction         'Bruker SAINT'
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0882P)²+44.2972P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          10453
_refine_ls_number_parameters      595
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.2358
_refine_ls_R_factor_gt            0.1441
_refine_ls_wR_factor_ref          0.3741
_refine_ls_wR_factor_gt           0.3355
_refine_ls_goodness_of_fit_ref    1.120
_refine_ls_restrained_S_all       1.120
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000

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
C1 C 0.7021(6) 0.1992(7) 0.2495(2) 0.0253(15) Uani 1 1 d . . . . .
C2 C 0.6822(5) 0.0725(7) 0.2300(2) 0.0237(15) Uani 1 1 d . . . . .
H2 H 0.6925 -0.0068 0.2441 0.028 Uiso 1 1 calc R U . . .
C3 C 0.6491(5) 0.0657(7) 0.19207(18) 0.0183(14) Uani 1 1 d . . . . .
H3 H 0.6339 -0.0181 0.1808 0.022 Uiso 1 1 calc R U . . .
C4 C 0.6366(5) 0.1824(7) 0.16854(19) 0.0204(14) Uani 1 1 d . . . . .
C5 C 0.6661(5) 0.3055(7) 0.1868(2) 0.0225(15) Uani 1 1 d . . . . .
C6 C 0.6740(6) 0.4257(8) 0.1674(2) 0.0272(16) Uani 1 1 d . . . . .
H6 H 0.6863 0.5061 0.1809 0.033 Uiso 1 1 calc R U . . .
C7 C 0.6370(6) 0.3042(8) 0.1078(2) 0.0297(17) Uani 1 1 d . . . . .
C8 C 0.6116(5) 0.1857(7) 0.1275(2) 0.0237(15) Uani 1 1 d . . . . .
C9 C 0.5665(5) 0.0728(8) 0.10497(19) 0.0228(15) Uani 1 1 d . . . . .
C10 C 0.5907(6) 0.0665(9) 0.0658(2) 0.0300(17) Uani 1 1 d . . . . .
C11 C 0.6277(6) 0.1814(9) 0.0476(2) 0.0333(18) Uani 1 1 d . . . . .
H11 H 0.6419 0.1768 0.0219 0.040 Uiso 1 1 calc R U . . .
C12 C 0.6428(6) 0.2985(9) 0.0671(2) 0.0320(18) Uani 1 1 d . . . . .
H12 H 0.6573 0.3766 0.0538 0.038 Uiso 1 1 calc R U . . .
C13 C 0.5748(6) -0.0587(9) 0.0456(2) 0.0340(19) Uani 1 1 d . . . . .
H13 H 0.5872 -0.0636 0.0198 0.041 Uiso 1 1 calc R U . . .
C14 C 0.5420(6) -0.1700(8) 0.0636(2) 0.0306(17) Uani 1 1 d . . . . .
H14 H 0.5440 -0.2533 0.0515 0.037 Uiso 1 1 calc R U . . .
C15 C 0.5051(6) -0.1613(8) 0.1002(2) 0.0295(17) Uani 1 1 d . . . . .
C16 C 0.5029(5) -0.0351(7) 0.1187(2) 0.0230(15) Uani 1 1 d . . . . .
C17 C 0.4342(5) -0.0215(7) 0.14992(19) 0.0210(14) Uani 1 1 d . . . . .
C18 C 0.4052(6) -0.1410(8) 0.1689(2) 0.0281(17) Uani 1 1 d . . . . .
C19 C 0.4264(6) -0.2682(8) 0.1533(2) 0.0298(17) Uani 1 1 d . . . . .
H19 H 0.4105 -0.3456 0.1666 0.036 Uiso 1 1 calc R U . . .
C20 C 0.4699(6) -0.2793(8) 0.1189(2) 0.0310(18) Uani 1 1 d . . . . .
H20 H 0.4766 -0.3635 0.1077 0.037 Uiso 1 1 calc R U . . .
C21 C 0.3496(6) -0.1327(8) 0.2023(2) 0.0267(16) Uani 1 1 d . . . . .
H21 H 0.3366 -0.2116 0.2155 0.032 Uiso 1 1 calc R U . . .
C22 C 0.3145(6) -0.0147(9) 0.2159(2) 0.0311(18) Uani 1 1 d . . . . .
H22 H 0.2831 -0.0123 0.2390 0.037 Uiso 1 1 calc R U . . .
C23 C 0.3258(5) 0.1071(8) 0.19441(19) 0.0231(15) Uani 1 1 d . . . . .
C24 C 0.3843(5) 0.1031(7) 0.16106(19) 0.0227(15) Uani 1 1 d . . . . .
C25 C 0.3760(5) 0.2198(7) 0.1380(2) 0.0236(15) Uani 1 1 d . . . . .
H25 H 0.4091 0.2195 0.1152 0.028 Uiso 1 1 calc R U . . .
C26 C 0.3216(6) 0.3337(7) 0.1474(2) 0.0272(16) Uani 1 1 d . . . . .
H26 H 0.3185 0.4084 0.1312 0.033 Uiso 1 1 calc R U . . .
C27 C 0.2712(7) 0.3372(9) 0.1812(3) 0.041(2) Uani 1 1 d . . . . .
H27 H 0.2364 0.4153 0.1883 0.049 Uiso 1 1 calc R U . . .
C28 C 0.2730(6) 0.2262(9) 0.2040(2) 0.036(2) Uani 1 1 d . . . . .
H28 H 0.2382 0.2290 0.2264 0.043 Uiso 1 1 calc R U . . .
C29 C 0.8003(6) -0.2491(7) 0.0793(2) 0.0238(15) Uani 1 1 d . . . . .
C30 C 0.8003(6) -0.1991(7) 0.1174(2) 0.0237(15) Uani 1 1 d . . . . .
H30 H 0.7744 -0.2531 0.1363 0.028 Uiso 1 1 calc R U . . .
C31 C 0.8373(5) -0.0750(7) 0.1265(2) 0.0212(14) Uani 1 1 d . . . . .
H31 H 0.8367 -0.0446 0.1518 0.025 Uiso 1 1 calc R U . . .
C32 C 0.8774(5) 0.0113(7) 0.09876(19) 0.0195(14) Uani 1 1 d . . . . .
C33 C 0.8675(5) -0.0337(7) 0.0608(2) 0.0221(15) Uani 1 1 d . . . . .
C34 C 0.8871(6) 0.0466(8) 0.0293(2) 0.0273(16) Uani 1 1 d . . . . .
H34 H 0.8865 0.0107 0.0046 0.033 Uiso 1 1 calc R U . . .
C35 C 0.9074(6) 0.1809(7) 0.0364(2) 0.0260(16) Uani 1 1 d . . . . .
H35 H 0.9130 0.2387 0.0158 0.031 Uiso 1 1 calc R U . . .
C36 C 0.9200(6) 0.2337(7) 0.0745(2) 0.0252(16) Uani 1 1 d . . . . .
C37 C 0.9184(5) 0.1466(7) 0.1061(2) 0.0211(14) Uani 1 1 d . . . . .
C38 C 0.9538(5) 0.1969(7) 0.1440(2) 0.0233(15) Uani 1 1 d . . . . .
C39 C 0.9459(6) 0.3365(7) 0.1502(2) 0.0253(16) Uani 1 1 d . . . . .
C40 C 0.9360(6) 0.4234(8) 0.1174(2) 0.0306(17) Uani 1 1 d . . . . .
H40 H 0.9338 0.5159 0.1212 0.037 Uiso 1 1 calc R U . . .
C41 C 0.9299(6) 0.3754(7) 0.0812(2) 0.0307(17) Uani 1 1 d . . . . .
H41 H 0.9322 0.4342 0.0606 0.037 Uiso 1 1 calc R U . . .
C42 C 0.9512(6) 0.3869(8) 0.1885(2) 0.0285(17) Uani 1 1 d . . . . .
H42 H 0.9500 0.4794 0.1926 0.034 Uiso 1 1 calc R U . . .
C43 C 0.9578(6) 0.3030(8) 0.2188(2) 0.0308(18) Uani 1 1 d . . . . .
H43 H 0.9487 0.3365 0.2432 0.037 Uiso 1 1 calc R U . . .
C44 C 0.9788(5) 0.1627(7) 0.2141(2) 0.0227(15) Uani 1 1 d . . . . .
C45 C 0.9916(5) 0.1127(7) 0.1768(2) 0.0200(14) Uani 1 1 d . . . . .
C46 C 1.0411(5) -0.0189(7) 0.17441(19) 0.0209(14) Uani 1 1 d . . . . .
C47 C 1.0394(6) -0.1061(7) 0.2057(2) 0.0239(15) Uani 1 1 d . . . . .
C48 C 1.0126(6) -0.0560(8) 0.2420(2) 0.0279(17) Uani 1 1 d . . . . .
H48 H 1.0107 -0.1144 0.2628 0.033 Uiso 1 1 calc R U . . .
C49 C 0.9902(6) 0.0749(8) 0.2461(2) 0.0284(17) Uani 1 1 d . . . . .
H49 H 0.9821 0.1086 0.2705 0.034 Uiso 1 1 calc R U . . .
C50 C 1.0666(6) -0.2470(8) 0.2011(2) 0.0292(17) Uani 1 1 d . . . . .
H50 H 1.0631 -0.3063 0.2216 0.035 Uiso 1 1 calc R U . . .
C51 C 1.0965(6) -0.2915(8) 0.1680(2) 0.0320(18) Uani 1 1 d . . . . .
H51 H 1.1051 -0.3837 0.1647 0.038 Uiso 1 1 calc R U . . .
C52 C 1.1156(6) -0.2044(8) 0.1377(2) 0.0256(16) Uani 1 1 d . . . . .
C53 C 1.0954(6) -0.0635(7) 0.1414(2) 0.0234(15) Uani 1 1 d . . . . .
C54 C 1.1370(5) 0.0244(8) 0.1151(2) 0.0257(16) Uani 1 1 d . . . . .
H54 H 1.1311 0.1167 0.1189 0.031 Uiso 1 1 calc R U . . .
C55 C 1.1856(6) -0.0206(9) 0.0844(2) 0.0315(18) Uani 1 1 d . . . . .
H55 H 1.2130 0.0406 0.0676 0.038 Uiso 1 1 calc R U . . .
C56 C 1.1947(7) -0.1598(9) 0.0776(2) 0.0349(19) Uani 1 1 d . . . . .
H56 H 1.2221 -0.1912 0.0554 0.042 Uiso 1 1 calc R U . . .
C57 C 1.1626(6) -0.2474(9) 0.1044(2) 0.0342(19) Uani 1 1 d . . . . .
H57 H 1.1719 -0.3392 0.1006 0.041 Uiso 1 1 calc R U . . .
C58 C 0.2699(7) 0.4058(9) 0.0188(2) 0.0369(19) Uani 1 1 d . . . . .
H58 H 0.2465 0.3986 -0.0090 0.044 Uiso 1 1 calc R U . . .
C59 C 0.6634(6) 0.4236(8) 0.1285(2) 0.0293(17) Uani 1 1 d . . . . .
H59 H 0.6738 0.5027 0.1151 0.035 Uiso 1 1 calc R U . . .
O1 O 0.7321(5) 0.2172(6) 0.28356(15) 0.0356(13) Uani 1 1 d . . . . .
O2 O 0.6928(4) 0.3119(5) 0.22613(14) 0.0268(11) Uani 1 1 d . . . . .
O3 O 0.7701(5) -0.3612(5) 0.06784(15) 0.0317(12) Uani 1 1 d . . . . .
O4 O 0.8329(4) -0.1635(5) 0.05188(13) 0.0240(11) Uani 1 1 d . . . . .
Cl1 Cl 0.1587(3) 0.3727(6) 0.04480(11) 0.1226(19) Uani 1 1 d . . . . .
Cl2 Cl 0.3721(4) 0.2889(5) 0.03235(9) 0.125(2) Uani 1 1 d . . . . .
Cl3 Cl 0.3235(5) 0.5630(4) 0.02955(10) 0.138(2) Uani 1 1 d . . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 O1 1.217(9) . ?
C1 O2 1.381(9) . ?
C1 C2 1.438(10) . ?
C2 C3 1.340(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.418(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.407(10) . ?
C4 C8 1.428(10) . ?
C5 O2 1.375(8) . ?
C5 C6 1.381(10) . ?
C6 C59 1.348(11) . ?
C6 H6 0.9300 . ?
C7 C59 1.408(11) . ?
C7 C8 1.414(10) . ?
C7 C12 1.431(10) . ?
C8 C9 1.444(10) . ?
C9 C10 1.430(10) . ?
C9 C16 1.433(10) . ?
C10 C11 1.405(11) . ?
C10 C13 1.431(11) . ?
C11 C12 1.349(12) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.353(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.399(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.412(10) . ?
C15 C20 1.431(11) . ?
C16 C17 1.449(10) . ?
C17 C18 1.422(10) . ?
C17 C24 1.450(10) . ?
C18 C19 1.410(11) . ?
C18 C21 1.412(11) . ?
C19 C20 1.368(11) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.351(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.438(11) . ?
C22 H22 0.9300 . ?
C23 C28 1.404(11) . ?
C23 C24 1.428(10) . ?
C24 C25 1.409(10) . ?
C25 C26 1.368(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.390(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.357(13) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 O3 1.225(8) . ?
C29 O4 1.371(9) . ?
C29 C30 1.418(10) . ?
C30 C31 1.339(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.420(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.388(9) . ?
C32 C37 1.447(10) . ?
C33 O4 1.381(8) . ?
C33 C34 1.401(10) . ?
C34 C35 1.375(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.419(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.403(10) . ?
C36 C41 1.430(10) . ?
C37 C38 1.433(10) . ?
C38 C39 1.408(10) . ?
C38 C45 1.449(10) . ?
C39 C42 1.422(10) . ?
C39 C40 1.425(11) . ?
C40 C41 1.343(11) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.341(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.429(11) . ?
C43 H43 0.9300 . ?
C44 C49 1.409(10) . ?
C44 C45 1.419(10) . ?
C45 C46 1.445(10) . ?
C46 C47 1.394(10) . ?
C46 C53 1.458(10) . ?
C47 C48 1.432(10) . ?
C47 C50 1.451(11) . ?
C48 C49 1.339(11) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.324(11) . ?
C50 H50 0.9300 . ?
C51 C52 1.405(11) . ?
C51 H51 0.9300 . ?
C52 C57 1.414(11) . ?
C52 C53 1.429(10) . ?
C53 C54 1.398(10) . ?
C54 C55 1.356(10) . ?
C54 H54 0.9300 . ?
C55 C56 1.408(12) . ?
C55 H55 0.9300 . ?
C56 C57 1.364(12) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 Cl3 1.719(9) . ?
C58 Cl2 1.728(9) . ?
C58 Cl1 1.741(9) . ?
C58 H58 0.9800 . ?
C59 H59 0.9300 . ?

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
O1 C1 O2 116.9(7) . . ?
O1 C1 C2 127.3(7) . . ?
O2 C1 C2 115.6(6) . . ?
C3 C2 C1 121.8(7) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 122.1(7) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 116.3(6) . . ?
C5 C4 C8 116.6(6) . . ?
C3 C4 C8 126.5(6) . . ?
O2 C5 C6 115.3(6) . . ?
O2 C5 C4 120.8(6) . . ?
C6 C5 C4 123.9(6) . . ?
C59 C6 C5 118.4(7) . . ?
C59 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C59 C7 C8 120.1(7) . . ?
C59 C7 C12 120.6(7) . . ?
C8 C7 C12 119.2(7) . . ?
C7 C8 C4 118.2(7) . . ?
C7 C8 C9 118.2(6) . . ?
C4 C8 C9 123.6(6) . . ?
C10 C9 C16 117.5(7) . . ?
C10 C9 C8 116.6(6) . . ?
C16 C9 C8 125.9(6) . . ?
C11 C10 C9 120.4(7) . . ?
C11 C10 C13 121.1(7) . . ?
C9 C10 C13 118.5(7) . . ?
C12 C11 C10 120.4(7) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C7 121.0(7) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
C14 C13 C10 120.9(7) . . ?
C14 C13 H13 119.6 . . ?
C10 C13 H13 119.6 . . ?
C13 C14 C15 120.8(7) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C16 119.7(7) . . ?
C14 C15 C20 120.5(7) . . ?
C16 C15 C20 119.8(7) . . ?
C15 C16 C9 118.2(6) . . ?
C15 C16 C17 117.9(6) . . ?
C9 C16 C17 123.9(7) . . ?
C18 C17 C16 117.7(7) . . ?
C18 C17 C24 117.1(6) . . ?
C16 C17 C24 125.0(6) . . ?
C19 C18 C21 119.6(7) . . ?
C19 C18 C17 120.3(7) . . ?
C21 C18 C17 120.0(7) . . ?
C20 C19 C18 121.0(7) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C15 119.9(7) . . ?
C19 C20 H20 120.1 . . ?
C15 C20 H20 120.1 . . ?
C22 C21 C18 122.6(7) . . ?
C22 C21 H21 118.7 . . ?
C18 C21 H21 118.7 . . ?
C21 C22 C23 119.7(6) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C28 C23 C24 119.9(7) . . ?
C28 C23 C22 120.8(7) . . ?
C24 C23 C22 119.0(7) . . ?
C25 C24 C23 115.5(7) . . ?
C25 C24 C17 123.7(6) . . ?
C23 C24 C17 120.2(6) . . ?
C26 C25 C24 123.4(7) . . ?
C26 C25 H25 118.3 . . ?
C24 C25 H25 118.3 . . ?
C25 C26 C27 119.6(8) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C28 C27 C26 119.7(8) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C23 121.7(7) . . ?
C27 C28 H28 119.2 . . ?
C23 C28 H28 119.2 . . ?
O3 C29 O4 115.8(6) . . ?
O3 C29 C30 126.4(7) . . ?
O4 C29 C30 117.8(6) . . ?
C31 C30 C29 120.7(7) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 121.7(7) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C33 C32 C31 117.0(6) . . ?
C33 C32 C37 117.4(6) . . ?
C31 C32 C37 125.3(6) . . ?
O4 C33 C32 120.6(6) . . ?
O4 C33 C34 115.4(6) . . ?
C32 C33 C34 124.1(7) . . ?
C35 C34 C33 116.9(7) . . ?
C35 C34 H34 121.5 . . ?
C33 C34 H34 121.5 . . ?
C34 C35 C36 121.8(7) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C37 C36 C35 119.7(7) . . ?
C37 C36 C41 119.1(7) . . ?
C35 C36 C41 121.1(7) . . ?
C36 C37 C38 118.6(6) . . ?
C36 C37 C32 118.0(6) . . ?
C38 C37 C32 123.4(6) . . ?
C39 C38 C37 117.8(6) . . ?
C39 C38 C45 118.0(6) . . ?
C37 C38 C45 124.1(6) . . ?
C38 C39 C42 119.6(7) . . ?
C38 C39 C40 118.3(7) . . ?
C42 C39 C40 122.0(7) . . ?
C41 C40 C39 121.9(7) . . ?
C41 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?
C40 C41 C36 119.9(7) . . ?
C40 C41 H41 120.0 . . ?
C36 C41 H41 120.0 . . ?
C43 C42 C39 120.9(7) . . ?
C43 C42 H42 119.6 . . ?
C39 C42 H42 119.6 . . ?
C42 C43 C44 120.8(7) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C49 C44 C45 119.8(7) . . ?
C49 C44 C43 121.1(7) . . ?
C45 C44 C43 119.1(7) . . ?
C44 C45 C46 117.2(6) . . ?
C44 C45 C38 117.6(6) . . ?
C46 C45 C38 125.1(6) . . ?
C47 C46 C45 118.4(6) . . ?
C47 C46 C53 118.4(6) . . ?
C45 C46 C53 123.2(6) . . ?
C46 C47 C48 120.0(7) . . ?
C46 C47 C50 119.4(7) . . ?
C48 C47 C50 120.6(7) . . ?
C49 C48 C47 119.9(7) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C44 121.4(7) . . ?
C48 C49 H49 119.3 . . ?
C44 C49 H49 119.3 . . ?
C51 C50 C47 120.4(7) . . ?
C51 C50 H50 119.8 . . ?
C47 C50 H50 119.8 . . ?
C50 C51 C52 122.2(7) . . ?
C50 C51 H51 118.9 . . ?
C52 C51 H51 118.9 . . ?
C51 C52 C57 123.1(7) . . ?
C51 C52 C53 119.4(7) . . ?
C57 C52 C53 117.3(7) . . ?
C54 C53 C52 118.3(7) . . ?
C54 C53 C46 123.7(7) . . ?
C52 C53 C46 117.8(7) . . ?
C55 C54 C53 122.1(8) . . ?
C55 C54 H54 118.9 . . ?
C53 C54 H54 118.9 . . ?
C54 C55 C56 120.3(8) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C57 C56 C55 118.6(7) . . ?
C57 C56 H56 120.7 . . ?
C55 C56 H56 120.7 . . ?
C56 C57 C52 122.7(8) . . ?
C56 C57 H57 118.7 . . ?
C52 C57 H57 118.7 . . ?
Cl3 C58 Cl2 107.9(5) . . ?
Cl3 C58 Cl1 110.8(5) . . ?
Cl2 C58 Cl1 107.9(5) . . ?
Cl3 C58 H58 110.1 . . ?
Cl2 C58 H58 110.1 . . ?
Cl1 C58 H58 110.1 . . ?
C6 C59 C7 121.3(7) . . ?
C6 C59 H59 119.4 . . ?
C7 C59 H59 119.4 . . ?
C5 O2 C1 123.0(6) . . ?
C29 O4 C33 121.7(5) . . ?

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
O1 C1 C2 C3 180.0(7) . . . . ?
O2 C1 C2 C3 -4.5(10) . . . . ?
C1 C2 C3 C4 2.9(10) . . . . ?
C2 C3 C4 C5 3.1(9) . . . . ?
C2 C3 C4 C8 174.0(7) . . . . ?
C3 C4 C5 O2 -7.4(9) . . . . ?
C8 C4 C5 O2 -179.2(6) . . . . ?
C3 C4 C5 C6 170.6(6) . . . . ?
C8 C4 C5 C6 -1.3(10) . . . . ?
O2 C5 C6 C59 171.4(6) . . . . ?
C4 C5 C6 C59 -6.7(11) . . . . ?
C59 C7 C8 C4 -13.4(10) . . . . ?
C12 C7 C8 C4 162.4(6) . . . . ?
C59 C7 C8 C9 169.3(6) . . . . ?
C12 C7 C8 C9 -14.9(10) . . . . ?
C5 C4 C8 C7 11.1(9) . . . . ?
C3 C4 C8 C7 -159.8(7) . . . . ?
C5 C4 C8 C9 -171.8(6) . . . . ?
C3 C4 C8 C9 17.3(11) . . . . ?
C7 C8 C9 C10 24.2(9) . . . . ?
C4 C8 C9 C10 -153.0(7) . . . . ?
C7 C8 C9 C16 -157.9(7) . . . . ?
C4 C8 C9 C16 24.9(11) . . . . ?
C16 C9 C10 C11 164.2(7) . . . . ?
C8 C9 C10 C11 -17.8(10) . . . . ?
C16 C9 C10 C13 -14.9(10) . . . . ?
C8 C9 C10 C13 163.1(6) . . . . ?
C9 C10 C11 C12 1.3(11) . . . . ?
C13 C10 C11 C12 -179.6(7) . . . . ?
C10 C11 C12 C7 9.0(11) . . . . ?
C59 C7 C12 C11 173.8(7) . . . . ?
C8 C7 C12 C11 -2.0(11) . . . . ?
C11 C10 C13 C14 178.2(7) . . . . ?
C9 C10 C13 C14 -2.7(11) . . . . ?
C10 C13 C14 C15 10.7(11) . . . . ?
C13 C14 C15 C16 -0.5(11) . . . . ?
C13 C14 C15 C20 179.6(7) . . . . ?
C14 C15 C16 C9 -17.3(10) . . . . ?
C20 C15 C16 C9 162.5(6) . . . . ?
C14 C15 C16 C17 161.2(6) . . . . ?
C20 C15 C16 C17 -18.9(10) . . . . ?
C10 C9 C16 C15 24.7(9) . . . . ?
C8 C9 C16 C15 -153.1(7) . . . . ?
C10 C9 C16 C17 -153.7(7) . . . . ?
C8 C9 C16 C17 28.4(10) . . . . ?
C15 C16 C17 C18 21.6(9) . . . . ?
C9 C16 C17 C18 -159.9(6) . . . . ?
C15 C16 C17 C24 -152.4(7) . . . . ?
C9 C16 C17 C24 26.1(10) . . . . ?
C16 C17 C18 C19 -10.9(9) . . . . ?
C24 C17 C18 C19 163.6(6) . . . . ?
C16 C17 C18 C21 172.6(6) . . . . ?
C24 C17 C18 C21 -12.9(9) . . . . ?
C21 C18 C19 C20 173.3(7) . . . . ?
C17 C18 C19 C20 -3.2(11) . . . . ?
C18 C19 C20 C15 6.4(11) . . . . ?
C14 C15 C20 C19 -175.2(7) . . . . ?
C16 C15 C20 C19 5.0(11) . . . . ?
C19 C18 C21 C22 -171.5(7) . . . . ?
C17 C18 C21 C22 5.1(11) . . . . ?
C18 C21 C22 C23 4.8(11) . . . . ?
C21 C22 C23 C28 168.5(7) . . . . ?
C21 C22 C23 C24 -6.3(10) . . . . ?
C28 C23 C24 C25 -5.2(9) . . . . ?
C22 C23 C24 C25 169.7(6) . . . . ?
C28 C23 C24 C17 -176.8(6) . . . . ?
C22 C23 C24 C17 -2.0(9) . . . . ?
C18 C17 C24 C25 -159.6(6) . . . . ?
C16 C17 C24 C25 14.4(10) . . . . ?
C18 C17 C24 C23 11.3(9) . . . . ?
C16 C17 C24 C23 -174.6(6) . . . . ?
C23 C24 C25 C26 3.7(10) . . . . ?
C17 C24 C25 C26 175.1(6) . . . . ?
C24 C25 C26 C27 -0.1(11) . . . . ?
C25 C26 C27 C28 -2.3(11) . . . . ?
C26 C27 C28 C23 0.7(12) . . . . ?
C24 C23 C28 C27 3.1(11) . . . . ?
C22 C23 C28 C27 -171.6(7) . . . . ?
O3 C29 C30 C31 178.9(7) . . . . ?
O4 C29 C30 C31 -3.9(10) . . . . ?
C29 C30 C31 C32 0.2(10) . . . . ?
C30 C31 C32 C33 5.7(10) . . . . ?
C30 C31 C32 C37 179.8(6) . . . . ?
C31 C32 C33 O4 -7.9(9) . . . . ?
C37 C32 C33 O4 177.5(6) . . . . ?
C31 C32 C33 C34 169.9(6) . . . . ?
C37 C32 C33 C34 -4.7(10) . . . . ?
O4 C33 C34 C35 171.7(6) . . . . ?
C32 C33 C34 C35 -6.2(11) . . . . ?
C33 C34 C35 C36 6.7(11) . . . . ?
C34 C35 C36 C37 3.8(11) . . . . ?
C34 C35 C36 C41 -173.6(7) . . . . ?
C35 C36 C37 C38 167.2(6) . . . . ?
C41 C36 C37 C38 -15.2(10) . . . . ?
C35 C36 C37 C32 -14.8(9) . . . . ?
C41 C36 C37 C32 162.7(6) . . . . ?
C33 C32 C37 C36 15.1(9) . . . . ?
C31 C32 C37 C36 -159.0(6) . . . . ?
C33 C32 C37 C38 -167.0(6) . . . . ?
C31 C32 C37 C38 18.9(10) . . . . ?
C36 C37 C38 C39 25.0(10) . . . . ?
C32 C37 C38 C39 -152.9(7) . . . . ?
C36 C37 C38 C45 -158.5(6) . . . . ?
C32 C37 C38 C45 23.7(10) . . . . ?
C37 C38 C39 C42 163.2(6) . . . . ?
C45 C38 C39 C42 -13.5(10) . . . . ?
C37 C38 C39 C40 -18.6(10) . . . . ?
C45 C38 C39 C40 164.6(6) . . . . ?
C38 C39 C40 C41 2.6(11) . . . . ?
C42 C39 C40 C41 -179.3(7) . . . . ?
C39 C40 C41 C36 7.4(11) . . . . ?
C37 C36 C41 C40 -0.9(11) . . . . ?
C35 C36 C41 C40 176.6(7) . . . . ?
C38 C39 C42 C43 -3.5(11) . . . . ?
C40 C39 C42 C43 178.4(7) . . . . ?
C39 C42 C43 C44 10.8(11) . . . . ?
C42 C43 C44 C49 177.5(7) . . . . ?
C42 C43 C44 C45 -0.5(10) . . . . ?
C49 C44 C45 C46 -14.2(9) . . . . ?
C43 C44 C45 C46 163.9(6) . . . . ?
C49 C44 C45 C38 165.7(6) . . . . ?
C43 C44 C45 C38 -16.3(9) . . . . ?
C39 C38 C45 C44 23.1(9) . . . . ?
C37 C38 C45 C44 -153.4(7) . . . . ?
C39 C38 C45 C46 -157.1(6) . . . . ?
C37 C38 C45 C46 26.4(10) . . . . ?
C44 C45 C46 C47 21.1(9) . . . . ?
C38 C45 C46 C47 -158.7(6) . . . . ?
C44 C45 C46 C53 -157.2(6) . . . . ?
C38 C45 C46 C53 23.0(10) . . . . ?
C45 C46 C47 C48 -14.0(9) . . . . ?
C53 C46 C47 C48 164.4(6) . . . . ?
C45 C46 C47 C50 167.0(6) . . . . ?
C53 C46 C47 C50 -14.6(9) . . . . ?
C46 C47 C48 C49 -0.7(10) . . . . ?
C50 C47 C48 C49 178.4(7) . . . . ?
C47 C48 C49 C44 8.0(10) . . . . ?
C45 C44 C49 C48 -0.3(10) . . . . ?
C43 C44 C49 C48 -178.3(7) . . . . ?
C46 C47 C50 C51 2.3(10) . . . . ?
C48 C47 C50 C51 -176.8(7) . . . . ?
C47 C50 C51 C52 7.5(11) . . . . ?
C50 C51 C52 C57 170.7(7) . . . . ?
C50 C51 C52 C53 -4.2(11) . . . . ?
C51 C52 C53 C54 166.3(6) . . . . ?
C57 C52 C53 C54 -8.9(10) . . . . ?
C51 C52 C53 C46 -8.3(9) . . . . ?
C57 C52 C53 C46 176.5(6) . . . . ?
C47 C46 C53 C54 -156.8(6) . . . . ?
C45 C46 C53 C54 21.4(10) . . . . ?
C47 C46 C53 C52 17.5(9) . . . . ?
C45 C46 C53 C52 -164.2(6) . . . . ?
C52 C53 C54 C55 6.7(10) . . . . ?
C46 C53 C54 C55 -179.0(6) . . . . ?
C53 C54 C55 C56 0.7(11) . . . . ?
C54 C55 C56 C57 -5.6(11) . . . . ?
C55 C56 C57 C52 3.1(12) . . . . ?
C51 C52 C57 C56 -170.8(7) . . . . ?
C53 C52 C57 C56 4.2(11) . . . . ?
C5 C6 C59 C7 4.6(11) . . . . ?
C8 C7 C59 C6 5.5(11) . . . . ?
C12 C7 C59 C6 -170.3(7) . . . . ?
C6 C5 O2 C1 -172.2(6) . . . . ?
C4 C5 O2 C1 6.0(10) . . . . ?
O1 C1 O2 C5 176.1(6) . . . . ?
C2 C1 O2 C5 0.1(9) . . . . ?
O3 C29 O4 C33 179.1(6) . . . . ?
C30 C29 O4 C33 1.6(9) . . . . ?
C32 C33 O4 C29 4.4(9) . . . . ?
C34 C33 O4 C29 -173.5(6) . . . . ?

_refine_diff_density_max    1.107
_refine_diff_density_min   -1.081
_refine_diff_density_rms    0.127

