#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:45:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179862 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/58/7015867.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_7015867
loop_
_publ_author_name
'Ahamed, B. Nisar'
'Ghosh, Pradyut'
_publ_section_title
;
 Selective colorimetric and fluorometric sensing of Cu(ii) by
 iminocoumarin derivative in aqueous buffer.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6411
_journal_page_last               6419
_journal_paper_doi               10.1039/c1dt10177c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C29 H29 Cl2 Cu N5 O9 S'
_chemical_formula_weight         758.07
_chemical_name_systematic
;
?
;
_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                91.398(4)
_cell_angle_beta                 97.951(4)
_cell_angle_gamma                100.572(4)
_cell_formula_units_Z            2
_cell_length_a                   9.4372(17)
_cell_length_b                   10.2806(19)
_cell_length_c                   16.580(3)
_cell_measurement_reflns_used    4820
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      2.38
_cell_volume                     1564.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    PLATON
_computing_publication_material  'MERCURY 2.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14188
_diffrn_reflns_theta_full        24.93
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  0.8896
_exptl_absorpt_correction_T_min  0.8566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            PURPLE
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             778
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0584P)²+1.6514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                4262
_reflns_number_total             5400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10177c.txt
_cod_data_source_block           test
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1564.1(5)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7015867
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.32879(4) 0.98269(4) 0.79759(3) 0.02292(14) Uani 1 1 d . . .
N2 N 0.2738(3) 0.8267(3) 0.86651(17) 0.0241(6) Uani 1 1 d . . .
C3 C 0.3740(4) 0.7529(4) 0.8946(2) 0.0306(9) Uani 1 1 d . . .
H3 H 0.4687 0.7770 0.8831 0.037 Uiso 1 1 calc R . .
C4 C 0.3401(4) 0.6438(4) 0.9396(2) 0.0344(9) Uani 1 1 d . . .
H4 H 0.4106 0.5946 0.9579 0.041 Uiso 1 1 calc R . .
C5 C 0.1993(5) 0.6084(4) 0.9572(2) 0.0380(10) Uani 1 1 d . . .
H5 H 0.1740 0.5353 0.9877 0.046 Uiso 1 1 calc R . .
C6 C 0.0973(4) 0.6828(4) 0.9288(2) 0.0287(8) Uani 1 1 d . . .
H6 H 0.0023 0.6602 0.9401 0.034 Uiso 1 1 calc R . .
C7 C 0.1369(4) 0.7923(3) 0.8830(2) 0.0246(8) Uani 1 1 d . . .
C8 C 0.0291(4) 0.8719(3) 0.8469(2) 0.0233(8) Uani 1 1 d . . .
H8A H 0.0613 0.9637 0.8665 0.028 Uiso 1 1 calc R . .
H8B H -0.0642 0.8398 0.8646 0.028 Uiso 1 1 calc R . .
C9 C 0.0109(4) 0.8638(3) 0.7548(2) 0.0221(7) Uani 1 1 d . . .
H9A H -0.0131 0.7714 0.7355 0.027 Uiso 1 1 calc R . .
H9B H -0.0693 0.9059 0.7335 0.027 Uiso 1 1 calc R . .
N10 N 0.1448(3) 0.9287(3) 0.72385(16) 0.0196(6) Uani 1 1 d . . .
C11 C 0.1426(3) 0.9214(3) 0.6460(2) 0.0192(7) Uani 1 1 d . . .
O12 O 0.0221(2) 0.8426(2) 0.60320(13) 0.0204(5) Uani 1 1 d . . .
C13 C 0.0076(4) 0.8149(3) 0.5202(2) 0.0197(7) Uani 1 1 d . . .
C14 C -0.1110(4) 0.7223(3) 0.4876(2) 0.0209(7) Uani 1 1 d . . .
H14 H -0.1771 0.6828 0.5206 0.025 Uiso 1 1 calc R . .
C15 C -0.1321(4) 0.6871(3) 0.4034(2) 0.0224(7) Uani 1 1 d . . .
N16 N -0.2444(3) 0.5901(3) 0.36850(17) 0.0226(6) Uani 1 1 d . . .
C17 C -0.3340(4) 0.5049(3) 0.4193(2) 0.0272(8) Uani 1 1 d . . .
H17A H -0.4243 0.4631 0.3859 0.033 Uiso 1 1 calc R . .
H17B H -0.3583 0.5596 0.4619 0.033 Uiso 1 1 calc R . .
C18 C -0.2605(4) 0.3982(4) 0.4583(2) 0.0330(9) Uani 1 1 d . . .
H18A H -0.2381 0.3422 0.4165 0.049 Uiso 1 1 calc R . .
H18B H -0.3247 0.3461 0.4904 0.049 Uiso 1 1 calc R . .
H18C H -0.1723 0.4387 0.4926 0.049 Uiso 1 1 calc R . .
C19 C -0.2527(4) 0.5441(4) 0.2837(2) 0.0286(8) Uani 1 1 d . . .
H19A H -0.2387 0.6204 0.2504 0.034 Uiso 1 1 calc R . .
H19B H -0.3494 0.4931 0.2654 0.034 Uiso 1 1 calc R . .
C20 C -0.1408(5) 0.4592(4) 0.2704(2) 0.0382(10) Uani 1 1 d . . .
H20A H -0.0461 0.5030 0.2963 0.057 Uiso 1 1 calc R . .
H20B H -0.1393 0.4463 0.2130 0.057 Uiso 1 1 calc R . .
H20C H -0.1663 0.3749 0.2935 0.057 Uiso 1 1 calc R . .
C21 C -0.0305(4) 0.7568(3) 0.3553(2) 0.0248(8) Uani 1 1 d . . .
H21 H -0.0442 0.7389 0.2992 0.030 Uiso 1 1 calc R . .
C22 C 0.0862(4) 0.8493(3) 0.3906(2) 0.0245(8) Uani 1 1 d . . .
H22 H 0.1501 0.8931 0.3578 0.029 Uiso 1 1 calc R . .
C23 C 0.1124(3) 0.8800(3) 0.4756(2) 0.0196(7) Uani 1 1 d . . .
C24 C 0.2323(4) 0.9694(3) 0.5175(2) 0.0205(7) Uani 1 1 d . . .
H24 H 0.3006 1.0152 0.4879 0.025 Uiso 1 1 calc R . .
C25 C 0.2516(4) 0.9914(3) 0.6008(2) 0.0202(7) Uani 1 1 d . . .
C26 C 0.3670(3) 1.0948(3) 0.6420(2) 0.0208(7) Uani 1 1 d . . .
S27 S 0.48124(9) 1.19397(8) 0.58508(5) 0.0257(2) Uani 1 1 d . . .
C28 C 0.5624(4) 1.2891(3) 0.6726(2) 0.0262(8) Uani 1 1 d . . .
C29 C 0.6694(4) 1.4044(4) 0.6805(2) 0.0329(9) Uani 1 1 d . . .
H29 H 0.7135 1.4353 0.6361 0.039 Uiso 1 1 calc R . .
C30 C 0.7078(4) 1.4707(4) 0.7553(2) 0.0344(9) Uani 1 1 d . . .
H30 H 0.7787 1.5476 0.7614 0.041 Uiso 1 1 calc R . .
C31 C 0.6423(4) 1.4249(4) 0.8223(2) 0.0310(9) Uani 1 1 d . . .
H31 H 0.6687 1.4726 0.8721 0.037 Uiso 1 1 calc R . .
C32 C 0.5382(4) 1.3088(3) 0.8155(2) 0.0267(8) Uani 1 1 d . . .
H32 H 0.4957 1.2777 0.8604 0.032 Uiso 1 1 calc R . .
C33 C 0.4993(4) 1.2408(3) 0.7403(2) 0.0234(8) Uani 1 1 d . . .
N34 N 0.3916(3) 1.1249(3) 0.72096(17) 0.0204(6) Uani 1 1 d . . .
N35 N 0.5269(4) 1.0224(3) 0.86041(19) 0.0306(7) Uani 1 1 d . . .
C36 C 0.6484(4) 1.0533(4) 0.8768(2) 0.0316(9) Uani 1 1 d . . .
C37 C 0.8059(4) 1.0978(4) 0.8938(3) 0.0474(12) Uani 1 1 d . . .
H37A H 0.8482 1.0833 0.8457 0.071 Uiso 1 1 calc R . .
H37B H 0.8455 1.0489 0.9372 0.071 Uiso 1 1 calc R . .
H37C H 0.8276 1.1905 0.9097 0.071 Uiso 1 1 calc R . .
Cl38 Cl 0.21361(11) 0.22501(9) 0.93971(6) 0.0368(2) Uani 1 1 d . . .
O39 O 0.3170(4) 0.3296(3) 0.9814(3) 0.0716(11) Uani 1 1 d . . .
O40 O 0.1249(4) 0.1523(4) 0.99055(19) 0.0579(9) Uani 1 1 d . . .
O41A O 0.2323(10) 0.1699(9) 0.8629(6) 0.0444(10) Uani 0.33 1 d P . .
O41B O 0.3042(5) 0.1280(4) 0.9180(3) 0.0444(10) Uani 0.67 1 d P . .
O42A O 0.0929(11) 0.3084(11) 0.9024(6) 0.0606(16) Uani 0.38 1 d P . .
O42B O 0.1390(7) 0.2576(6) 0.8688(4) 0.0606(16) Uani 0.62 1 d P . .
Cl43 Cl 0.59238(9) 0.83031(8) 0.69758(6) 0.0278(2) Uani 1 1 d . . .
O44 O 0.4394(3) 0.8153(2) 0.70670(16) 0.0309(6) Uani 1 1 d . . .
O45 O 0.6528(3) 0.9678(3) 0.6921(2) 0.0477(8) Uani 1 1 d . . .
O46 O 0.6681(3) 0.7863(3) 0.77056(19) 0.0478(8) Uani 1 1 d . . .
O47 O 0.6110(3) 0.7532(3) 0.6283(2) 0.0598(9) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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'
Cu Cu 0.3201 1.2651 '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
N10 Cu1 N35 171.55(13) . . ?
N10 Cu1 N34 89.13(11) . . ?
N35 Cu1 N34 89.22(12) . . ?
N10 Cu1 N2 90.22(11) . . ?
N35 Cu1 N2 90.53(12) . . ?
N34 Cu1 N2 173.83(12) . . ?
C7 N2 C3 119.1(3) . . ?
C7 N2 Cu1 120.5(2) . . ?
C3 N2 Cu1 120.3(2) . . ?
N2 C3 C4 122.2(3) . . ?
N2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C6 C5 C4 119.1(4) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C7 119.8(4) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
N2 C7 C6 120.8(3) . . ?
N2 C7 C8 117.1(3) . . ?
C6 C7 C8 122.0(3) . . ?
C7 C8 C9 111.6(3) . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
N10 C9 C8 111.8(3) . . ?
N10 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
N10 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C11 N10 C9 116.5(3) . . ?
C11 N10 Cu1 120.9(2) . . ?
C9 N10 Cu1 120.9(2) . . ?
N10 C11 O12 115.2(3) . . ?
N10 C11 C25 126.5(3) . . ?
O12 C11 C25 118.3(3) . . ?
C11 O12 C13 122.8(3) . . ?
C14 C13 O12 116.0(3) . . ?
C14 C13 C23 124.5(3) . . ?
O12 C13 C23 119.5(3) . . ?
C13 C14 C15 119.3(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
N16 C15 C14 121.7(3) . . ?
N16 C15 C21 120.8(3) . . ?
C14 C15 C21 117.5(3) . . ?
C15 N16 C19 120.4(3) . . ?
C15 N16 C17 120.7(3) . . ?
C19 N16 C17 116.7(3) . . ?
N16 C17 C18 113.7(3) . . ?
N16 C17 H17A 108.8 . . ?
C18 C17 H17A 108.8 . . ?
N16 C17 H17B 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N16 C19 C20 113.7(3) . . ?
N16 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
N16 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C15 121.0(3) . . ?
C22 C21 H21 119.5 . . ?
C15 C21 H21 119.5 . . ?
C21 C22 C23 121.8(3) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C13 C23 C24 118.6(3) . . ?
C13 C23 C22 115.8(3) . . ?
C24 C23 C22 125.6(3) . . ?
C25 C24 C23 122.0(3) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C24 C25 C11 118.4(3) . . ?
C24 C25 C26 121.2(3) . . ?
C11 C25 C26 119.9(3) . . ?
N34 C26 C25 125.5(3) . . ?
N34 C26 S27 115.0(2) . . ?
C25 C26 S27 119.5(3) . . ?
C28 S27 C26 89.72(17) . . ?
C29 C28 C33 120.6(3) . . ?
C29 C28 S27 128.7(3) . . ?
C33 C28 S27 110.6(3) . . ?
C30 C29 C28 118.5(4) . . ?
C30 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
C29 C30 C31 121.1(3) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C32 C31 C30 120.9(4) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C33 C32 C31 118.4(3) . . ?
C33 C32 H32 120.8 . . ?
C31 C32 H32 120.8 . . ?
C32 C33 C28 120.5(3) . . ?
C32 C33 N34 126.4(3) . . ?
C28 C33 N34 113.0(3) . . ?
C26 N34 C33 111.5(3) . . ?
C26 N34 Cu1 118.6(2) . . ?
C33 N34 Cu1 126.8(2) . . ?
C36 N35 Cu1 162.1(3) . . ?
N35 C36 C37 176.6(4) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O42B Cl38 O40 114.0(3) . . ?
O42B Cl38 O39 114.9(3) . . ?
O40 Cl38 O39 113.3(2) . . ?
O42B Cl38 O41A 59.2(5) . . ?
O40 Cl38 O41A 121.3(4) . . ?
O39 Cl38 O41A 121.6(4) . . ?
O42B Cl38 O41B 107.6(4) . . ?
O40 Cl38 O41B 102.0(2) . . ?
O39 Cl38 O41B 103.3(2) . . ?
O41A Cl38 O41B 48.4(4) . . ?
O42B Cl38 O42A 36.1(4) . . ?
O40 Cl38 O42A 95.1(4) . . ?
O39 Cl38 O42A 98.9(4) . . ?
O41A Cl38 O42A 95.3(6) . . ?
O41B Cl38 O42A 143.5(5) . . ?
O41B O41A O42B 126.9(8) . . ?
O41B O41A Cl38 68.7(5) . . ?
O42B O41A Cl38 58.1(4) . . ?
O41A O41B Cl38 62.9(4) . . ?
O42B O42A Cl38 57.6(7) . . ?
O42A O42B Cl38 86.3(9) . . ?
O42A O42B O41A 148.8(11) . . ?
Cl38 O42B O41A 62.6(5) . . ?
O47 Cl43 O45 111.4(2) . . ?
O47 Cl43 O46 109.6(2) . . ?
O45 Cl43 O46 107.13(19) . . ?
O47 Cl43 O44 111.02(17) . . ?
O45 Cl43 O44 109.65(16) . . ?
O46 Cl43 O44 107.90(17) . . ?
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
Cu1 N10 1.961(3) . ?
Cu1 N35 1.977(3) . ?
Cu1 N34 2.021(3) . ?
Cu1 N2 2.024(3) . ?
N2 C7 1.343(5) . ?
N2 C3 1.358(5) . ?
C3 C4 1.375(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.377(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.396(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.491(5) . ?
C8 C9 1.511(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N10 1.480(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
N10 C11 1.289(4) . ?
C11 O12 1.365(4) . ?
C11 C25 1.451(5) . ?
O12 C13 1.381(4) . ?
C13 C14 1.367(5) . ?
C13 C23 1.398(5) . ?
C14 C15 1.411(5) . ?
C14 H14 0.9300 . ?
C15 N16 1.366(4) . ?
C15 C21 1.434(5) . ?
N16 C19 1.460(4) . ?
N16 C17 1.467(4) . ?
C17 C18 1.513(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.523(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.367(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.415(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.407(5) . ?
C24 C25 1.376(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.455(5) . ?
C26 N34 1.316(4) . ?
C26 S27 1.737(3) . ?
S27 C28 1.732(4) . ?
C28 C29 1.400(5) . ?
C28 C33 1.402(5) . ?
C29 C30 1.369(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.395(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.392(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.383(5) . ?
C32 H32 0.9300 . ?
C33 N34 1.415(4) . ?
N35 C36 1.125(5) . ?
C36 C37 1.458(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
Cl38 O42B 1.366(6) . ?
Cl38 O40 1.402(3) . ?
Cl38 O39 1.407(3) . ?
Cl38 O41A 1.428(9) . ?
Cl38 O41B 1.495(4) . ?
Cl38 O42A 1.614(11) . ?
O41A O41B 1.199(10) . ?
O41A O42B 1.382(10) . ?
O42A O42B 0.953(11) . ?
Cl43 O47 1.428(3) . ?
Cl43 O45 1.434(3) . ?
Cl43 O46 1.444(3) . ?
Cl43 O44 1.453(3) . ?
