#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:58:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178414 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/35/4023567.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_4023567
loop_
_publ_author_name
'Roymon Joseph'
'Balaji Ramanujam'
'Amitabha Acharya'
'Anupam Khutia'
'Chebrolu P. Rao'
_publ_section_title
;
 Experimental and Computational Studies of Selective Recognition of
 Hg²⁺ by Amide Linked Lower Rim 1,3-Dibenzimidazole Derivative of
 Calix[4]arene: Species Characterization in Solution and that in the
 Isolated Complex, Including the Delineation of the Nanostructures
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5745
_journal_page_last               5758
_journal_paper_doi               10.1021/jo800073g
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C78 H88 Cl6 N2 O6'
_chemical_formula_weight         1362.20
_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                97.756(5)
_cell_angle_beta                 99.898(5)
_cell_angle_gamma                96.042(5)
_cell_formula_units_Z            2
_cell_length_a                   10.164(5)
_cell_length_b                   16.251(5)
_cell_length_c                   23.654(5)
_cell_measurement_reflns_used    9124
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1
_cell_volume                     3781(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17477
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         3.63
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         10676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_gt           0.0736
_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)+(0.1133P)²+1.8869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1862
_refine_ls_wR_factor_ref         0.2255
_reflns_number_gt                6350
_reflns_number_total             10676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo800073g-File004.cif
_cod_data_source_block           L2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'no' was replaced with
'none' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4023567
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
C1 C 0.8134(17) 0.1553(5) 0.8638(5) 0.263(8) Uani 1 1 d . . .
H1A H 0.8013 0.2121 0.8770 0.395 Uiso 1 1 calc R . .
H1B H 0.7584 0.1365 0.8260 0.395 Uiso 1 1 calc R . .
H1C H 0.9063 0.1527 0.8615 0.395 Uiso 1 1 calc R . .
C2 C 0.6281(13) 0.1098(7) 0.9028(8) 0.297(9) Uani 1 1 d . . .
H2A H 0.6192 0.1666 0.9174 0.446 Uiso 1 1 calc R . .
H2B H 0.5909 0.0729 0.9262 0.446 Uiso 1 1 calc R . .
H2C H 0.5805 0.0955 0.8634 0.446 Uiso 1 1 calc R . .
C3 C 0.8456(15) 0.1297(6) 0.9615(4) 0.264(8) Uani 1 1 d . . .
H3A H 0.8300 0.1861 0.9736 0.395 Uiso 1 1 calc R . .
H3B H 0.9401 0.1285 0.9621 0.395 Uiso 1 1 calc R . .
H3C H 0.8163 0.0943 0.9875 0.395 Uiso 1 1 calc R . .
C6 C 0.4021(6) -0.6052(8) 0.9304(3) 0.127(3) Uani 1 1 d . . .
H6 H 0.3573 -0.6107 0.9610 0.152 Uiso 1 1 calc R . .
C7 C 1.0019(14) -0.1252(6) 0.4798(4) 0.233(7) Uani 1 1 d . . .
H7A H 0.9102 -0.1256 0.4849 0.350 Uiso 1 1 calc R . .
H7B H 1.0109 -0.1067 0.4436 0.350 Uiso 1 1 calc R . .
H7C H 1.0600 -0.0877 0.5111 0.350 Uiso 1 1 calc R . .
C9 C 0.6498(3) -0.2577(2) 0.69271(16) 0.0437(9) Uani 1 1 d . . .
C10 C 1.2056(3) -0.1596(3) 0.73483(16) 0.0461(10) Uani 1 1 d . . .
C11 C 0.6776(3) -0.2593(2) 0.63703(16) 0.0454(10) Uani 1 1 d . . .
C13 C 0.6065(3) -0.1883(3) 0.72163(17) 0.0484(10) Uani 1 1 d . . .
C15 C 0.8962(4) -0.2763(3) 0.54474(17) 0.0533(10) Uani 1 1 d . . .
H15 H 0.8242 -0.2856 0.5135 0.064 Uiso 1 1 calc R . .
C16 C 0.8754(4) -0.2999(2) 0.59680(17) 0.0473(10) Uani 1 1 d . . .
C17 C 0.9390(4) -0.0975(3) 0.87227(16) 0.0515(10) Uani 1 1 d . . .
C18 C 0.5919(4) -0.1197(3) 0.69405(18) 0.0529(10) Uani 1 1 d . . .
H18 H 0.5622 -0.0733 0.7131 0.064 Uiso 1 1 calc R . .
C19 C 0.6200(4) -0.1169(3) 0.63855(17) 0.0520(10) Uani 1 1 d . . .
C20 C 1.1101(4) -0.2487(2) 0.63876(16) 0.0461(9) Uani 1 1 d . . .
C21 C 0.8312(4) -0.1528(3) 0.83805(16) 0.0483(10) Uani 1 1 d . . .
C22 C 0.4353(4) -0.5553(3) 0.71306(17) 0.0538(10) Uani 1 1 d . . .
H22A H 0.3971 -0.5084 0.6982 0.065 Uiso 1 1 calc R . .
H22B H 0.3721 -0.5811 0.7339 0.065 Uiso 1 1 calc R . .
C23 C 1.1650(3) -0.1732(2) 0.78676(16) 0.0453(9) Uani 1 1 d . . .
C24 C 0.5719(4) -0.3883(3) 0.71865(18) 0.0534(10) Uani 1 1 d . . .
H24A H 0.5491 -0.4192 0.6795 0.064 Uiso 1 1 calc R . .
H24B H 0.4925 -0.3659 0.7284 0.064 Uiso 1 1 calc R . .
C25 C 1.1374(4) -0.1082(3) 0.82523(17) 0.0491(10) Uani 1 1 d . . .
C26 C 0.6609(4) -0.1880(3) 0.61120(17) 0.0514(10) Uani 1 1 d . . .
H26 H 0.6780 -0.1882 0.5738 0.062 Uiso 1 1 calc R . .
C27 C 0.6235(4) -0.4443(3) 0.76155(18) 0.0519(10) Uani 1 1 d . . .
C28 C 1.1239(4) -0.2251(3) 0.58572(18) 0.0528(10) Uani 1 1 d . . .
H28 H 1.2070 -0.1983 0.5823 0.063 Uiso 1 1 calc R . .
C29 C 0.7366(4) -0.3312(3) 0.60635(18) 0.0521(10) Uani 1 1 d . . .
H29A H 0.7426 -0.3757 0.6298 0.063 Uiso 1 1 calc R . .
H29B H 0.6785 -0.3536 0.5693 0.063 Uiso 1 1 calc R . .
C30 C 0.9836(4) -0.2875(2) 0.64358(16) 0.0436(9) Uani 1 1 d . . .
C31 C 1.2415(4) -0.3772(3) 0.81744(18) 0.0555(11) Uani 1 1 d . . .
C32 C 0.7041(4) -0.1272(3) 0.82502(16) 0.0512(10) Uani 1 1 d . . .
C33 C 1.2204(4) -0.0783(3) 0.72350(18) 0.0553(11) Uani 1 1 d . . .
H33 H 1.2486 -0.0684 0.6894 0.066 Uiso 1 1 calc R . .
C34 C 1.0652(4) -0.3880(3) 0.92856(19) 0.0562(11) Uani 1 1 d . . .
C35 C 1.0201(4) -0.2392(3) 0.53706(18) 0.0541(10) Uani 1 1 d . . .
C36 C 1.0794(4) -0.1211(3) 0.87905(17) 0.0540(10) Uani 1 1 d . . .
H36A H 1.0774 -0.1793 0.8845 0.065 Uiso 1 1 calc R . .
H36B H 1.1360 -0.0869 0.9131 0.065 Uiso 1 1 calc R . .
C37 C 1.1949(4) -0.0107(3) 0.7609(2) 0.0596(11) Uani 1 1 d . . .
C38 C 1.2521(4) -0.2838(3) 0.83107(19) 0.0569(11) Uani 1 1 d . . .
H38A H 1.2506 -0.2673 0.8719 0.068 Uiso 1 1 calc R . .
H38B H 1.3365 -0.2585 0.8233 0.068 Uiso 1 1 calc R . .
C40 C 0.6139(4) -0.5794(3) 0.79277(19) 0.0604(11) Uani 1 1 d . . .
H40A H 0.7075 -0.5588 0.8095 0.072 Uiso 1 1 calc R . .
H40B H 0.6112 -0.6343 0.7703 0.072 Uiso 1 1 calc R . .
C41 C 1.0419(4) -0.3894(3) 0.86387(18) 0.0561(11) Uani 1 1 d . . .
H41A H 0.9552 -0.4220 0.8468 0.067 Uiso 1 1 calc R . .
H41B H 1.0373 -0.3326 0.8561 0.067 Uiso 1 1 calc R . .
C42 C 1.0291(4) -0.5611(3) 0.7785(2) 0.0646(12) Uani 1 1 d . . .
C43 C 1.2252(4) -0.2309(3) 0.69012(17) 0.0517(10) Uani 1 1 d . . .
H43A H 1.3086 -0.2169 0.6768 0.062 Uiso 1 1 calc R . .
H43B H 1.2327 -0.2809 0.7080 0.062 Uiso 1 1 calc R . .
C44 C 0.5896(4) -0.1838(3) 0.78462(17) 0.0548(11) Uani 1 1 d . . .
H44A H 0.5053 -0.1630 0.7889 0.066 Uiso 1 1 calc R . .
H44B H 0.5859 -0.2396 0.7951 0.066 Uiso 1 1 calc R . .
C45 C 0.4509(4) -0.6178(3) 0.66275(19) 0.0578(11) Uani 1 1 d . . .
C46 C 0.5382(4) -0.5882(3) 0.84064(18) 0.0584(11) Uani 1 1 d . . .
C47 C 1.1389(5) -0.5150(3) 0.8268(2) 0.0670(12) Uani 1 1 d . . .
H47A H 1.1264 -0.5344 0.8628 0.080 Uiso 1 1 calc R . .
H47B H 1.2249 -0.5294 0.8189 0.080 Uiso 1 1 calc R . .
C48 C 0.6888(5) -0.0452(3) 0.84771(19) 0.0636(12) Uani 1 1 d . . .
H48 H 0.6045 -0.0278 0.8388 0.076 Uiso 1 1 calc R . .
C49 C 0.9159(5) -0.0183(3) 0.89443(18) 0.0633(12) Uani 1 1 d . . .
H49 H 0.9870 0.0173 0.9186 0.076 Uiso 1 1 calc R . .
C50 C 0.6097(5) -0.0376(3) 0.6108(2) 0.0679(13) Uani 1 1 d . . .
C51 C 1.1548(4) -0.0275(3) 0.81134(18) 0.0566(11) Uani 1 1 d . . .
H51 H 1.1385 0.0169 0.8373 0.068 Uiso 1 1 calc R . .
C53 C 1.1917(5) -0.3829(3) 0.9622(2) 0.0722(13) Uani 1 1 d . . .
H53 H 1.2665 -0.3805 0.9444 0.087 Uiso 1 1 calc R . .
C54 C 1.0401(5) -0.2116(3) 0.47923(19) 0.0707(13) Uani 1 1 d . . .
C56 C 1.2083(6) 0.0776(3) 0.7458(2) 0.0826(15) Uani 1 1 d . . .
C57 C 0.7916(5) 0.0110(3) 0.8825(2) 0.0686(13) Uani 1 1 d . . .
C58 C 0.4841(6) -0.6645(4) 0.8497(2) 0.1019(19) Uani 1 1 d . . .
H58 H 0.4944 -0.7121 0.8250 0.122 Uiso 1 1 calc R . .
C59 C 0.5216(5) -0.5193(3) 0.8782(2) 0.0763(14) Uani 1 1 d . . .
H59 H 0.5569 -0.4663 0.8729 0.092 Uiso 1 1 calc R . .
C60 C 0.9692(5) -0.5245(4) 0.7337(2) 0.0851(15) Uani 1 1 d . . .
H60 H 0.9946 -0.4680 0.7332 0.102 Uiso 1 1 calc R . .
C61 C 0.7735(6) 0.1010(3) 0.9051(2) 0.0868(16) Uani 1 1 d . . .
C63 C 0.4205(6) -0.7014(4) 0.6626(3) 0.1037(19) Uani 1 1 d . . .
H63 H 0.3886 -0.7192 0.6941 0.124 Uiso 1 1 calc R . .
C64 C 0.9575(5) -0.3912(4) 0.9564(3) 0.0904(17) Uani 1 1 d . . .
H64 H 0.8706 -0.3950 0.9351 0.109 Uiso 1 1 calc R . .
C65 C 0.9862(6) -0.6451(4) 0.7790(3) 0.0912(16) Uani 1 1 d . . .
H65 H 1.0237 -0.6713 0.8093 0.109 Uiso 1 1 calc R . .
C66 C 0.4943(6) -0.5939(4) 0.6147(2) 0.0917(17) Uani 1 1 d . . .
H66 H 0.5135 -0.5373 0.6125 0.110 Uiso 1 1 calc R . .
C68 C 1.2105(6) -0.3814(4) 1.0215(2) 0.0891(16) Uani 1 1 d . . .
H68 H 1.2971 -0.3781 1.0430 0.107 Uiso 1 1 calc R . .
C69 C 0.4622(6) -0.0274(5) 0.5935(3) 0.134(3) Uani 1 1 d . . .
H69A H 0.4179 -0.0738 0.5645 0.201 Uiso 1 1 calc R . .
H69B H 0.4550 0.0239 0.5779 0.201 Uiso 1 1 calc R . .
H69C H 0.4203 -0.0260 0.6269 0.201 Uiso 1 1 calc R . .
C70 C 0.8317(7) -0.6524(6) 0.6900(3) 0.112(2) Uani 1 1 d . . .
H70 H 0.7663 -0.6830 0.6601 0.134 Uiso 1 1 calc R . .
C71 C 0.6777(9) 0.0386(4) 0.6544(3) 0.138(3) Uani 1 1 d . . .
H71A H 0.6392 0.0404 0.6888 0.207 Uiso 1 1 calc R . .
H71B H 0.6644 0.0885 0.6377 0.207 Uiso 1 1 calc R . .
H71C H 0.7724 0.0352 0.6642 0.207 Uiso 1 1 calc R . .
C72 C 0.8718(7) -0.5698(5) 0.6893(3) 0.1024(19) Uani 1 1 d . . .
H72 H 0.8334 -0.5440 0.6589 0.123 Uiso 1 1 calc R . .
C73 C 1.1037(9) -0.3847(4) 1.0484(3) 0.1035(19) Uani 1 1 d . . .
H73 H 1.1163 -0.3843 1.0884 0.124 Uiso 1 1 calc R . .
C74 C 0.5096(7) -0.6545(6) 0.5691(3) 0.119(2) Uani 1 1 d . . .
H74 H 0.5399 -0.6377 0.5370 0.143 Uiso 1 1 calc R . .
C75 C 0.4355(8) -0.7610(4) 0.6171(4) 0.127(2) Uani 1 1 d . . .
H75 H 0.4141 -0.8177 0.6184 0.153 Uiso 1 1 calc R . .
C76 C 0.4141(8) -0.6738(6) 0.8944(4) 0.141(3) Uani 1 1 d . . .
H76 H 0.3764 -0.7265 0.8992 0.169 Uiso 1 1 calc R . .
C77 C 0.6737(8) -0.0404(4) 0.5573(3) 0.132(3) Uani 1 1 d . . .
H77A H 0.6322 -0.0889 0.5296 0.198 Uiso 1 1 calc R . .
H77B H 0.7683 -0.0435 0.5681 0.198 Uiso 1 1 calc R . .
H77C H 0.6610 0.0092 0.5403 0.198 Uiso 1 1 calc R . .
C78 C 0.4549(7) -0.5266(5) 0.9230(3) 0.111(2) Uani 1 1 d . . .
H78 H 0.4451 -0.4793 0.9481 0.133 Uiso 1 1 calc R . .
C79 C 0.9779(8) -0.3886(5) 1.0168(3) 0.115(2) Uani 1 1 d . . .
H79 H 0.9044 -0.3897 1.0354 0.138 Uiso 1 1 calc R . .
C80 C 0.8876(7) -0.6897(4) 0.7344(4) 0.114(2) Uani 1 1 d . . .
H80 H 0.8595 -0.7459 0.7350 0.136 Uiso 1 1 calc R . .
C81 C 0.9512(9) -0.2685(6) 0.4284(3) 0.167(4) Uani 1 1 d . . .
H81A H 0.9749 -0.3243 0.4274 0.251 Uiso 1 1 calc R . .
H81B H 0.9634 -0.2486 0.3930 0.251 Uiso 1 1 calc R . .
H81C H 0.8587 -0.2690 0.4323 0.251 Uiso 1 1 calc R . .
C83 C 1.1807(7) -0.2109(6) 0.4707(3) 0.151(3) Uani 1 1 d . . .
H83A H 1.2056 -0.2663 0.4708 0.227 Uiso 1 1 calc R . .
H83B H 1.2392 -0.1730 0.5017 0.227 Uiso 1 1 calc R . .
H83C H 1.1887 -0.1931 0.4343 0.227 Uiso 1 1 calc R . .
C84 C 0.4811(7) -0.7365(6) 0.5709(3) 0.115(2) Uani 1 1 d . . .
H84 H 0.4927 -0.7762 0.5406 0.138 Uiso 1 1 calc R . .
C85 C 1.1745(13) 0.1416(4) 0.7902(4) 0.206(5) Uani 1 1 d . . .
H85A H 1.2178 0.1339 0.8282 0.309 Uiso 1 1 calc R . .
H85B H 1.0787 0.1357 0.7879 0.309 Uiso 1 1 calc R . .
H85C H 1.2053 0.1966 0.7832 0.309 Uiso 1 1 calc R . .
C86 C 1.3623(9) 0.1062(5) 0.7507(5) 0.183(4) Uani 1 1 d . . .
H86A H 1.4081 0.1069 0.7899 0.274 Uiso 1 1 calc R . .
H86B H 1.3751 0.1614 0.7406 0.274 Uiso 1 1 calc R . .
H86C H 1.3981 0.0678 0.7247 0.274 Uiso 1 1 calc R . .
C87 C 1.1501(15) 0.0797(5) 0.6861(4) 0.264(8) Uani 1 1 d . . .
H87A H 1.1801 0.0365 0.6614 0.396 Uiso 1 1 calc R . .
H87B H 1.1779 0.1333 0.6761 0.396 Uiso 1 1 calc R . .
H87C H 1.0537 0.0706 0.6810 0.396 Uiso 1 1 calc R . .
N1 N 0.5620(3) -0.5233(2) 0.75393(14) 0.0492(8) Uani 1 1 d . . .
N2 N 1.1447(3) -0.4242(2) 0.83512(14) 0.0546(9) Uani 1 1 d . . .
O1 O 0.7175(3) -0.4163(2) 0.80147(14) 0.0736(9) Uani 1 1 d . . .
O2 O 1.3236(3) -0.4085(2) 0.79144(16) 0.0877(11) Uani 1 1 d . . .
O3 O 1.1421(2) -0.25537(16) 0.79633(11) 0.0479(7) Uani 1 1 d . . .
O4 O 0.9586(3) -0.31520(19) 0.69308(14) 0.0567(8) Uani 1 1 d . . .
O5 O 0.8619(3) -0.2296(2) 0.81885(14) 0.0582(8) Uani 1 1 d . . .
O6 O 0.6794(2) -0.32280(16) 0.72331(11) 0.0517(7) Uani 1 1 d . . .
Cl1 Cl 0.64245(13) 0.37049(10) 0.42186(6) 0.0936(5) Uani 1 1 d . A 1
Cl2 Cl 0.84376(18) 0.47449(12) 0.38369(9) 0.1269(7) Uani 1 1 d . A 1
Cl3 Cl 0.8089(9) 0.4954(5) 0.5053(4) 0.176(4) Uani 0.75 1 d P A 1
Cl6 Cl 0.2752(10) 0.1335(7) 0.9698(3) 0.390(8) Uani 0.75 1 d P B 1
Cl5 Cl 0.5088(4) 0.1245(4) 1.05539(19) 0.2051(18) Uani 0.75 1 d P B 1
Cl4 Cl 0.3761(7) 0.2647(3) 1.0663(2) 0.222(2) Uani 0.75 1 d P B 1
C5 C 0.8030(5) 0.4288(3) 0.4419(2) 0.0774(14) Uani 1 1 d . . .
H5 H 0.8675 0.3893 0.4504 0.093 Uiso 1 1 calc R A 1
C4 C 0.3397(9) 0.1582(6) 1.0358(3) 0.152(3) Uani 1 1 d . . .
H4 H 0.2798 0.1309 1.0580 0.182 Uiso 1 1 calc R B 1
Cl5B Cl 0.2965(8) 0.1012(8) 0.9624(4) 0.103(3) Uani 0.25 1 d P B 2
Cl6B Cl 0.2115(12) 0.2334(7) 1.0241(6) 0.165(4) Uani 0.25 1 d P B 2
Cl4B Cl 0.4720(13) 0.2161(11) 1.0498(5) 0.197(5) Uani 0.25 1 d P B 2
Cl3B Cl 0.8223(16) 0.5120(11) 0.5007(8) 0.088(3) Uani 0.25 1 d P A 2
H5O H 0.795(5) -0.258(3) 0.799(2) 0.089(19) Uiso 1 1 d . . .
H4O H 1.012(5) -0.305(3) 0.723(2) 0.086(19) Uiso 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'
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
C76 C6 C78 121.5(7) . . ?
O6 C9 C11 119.8(3) . . ?
O6 C9 C13 118.1(3) . . ?
C11 C9 C13 121.8(3) . . ?
C33 C10 C23 117.8(4) . . ?
C33 C10 C43 120.0(3) . . ?
C23 C10 C43 122.2(4) . . ?
C9 C11 C26 117.2(4) . . ?
C9 C11 C29 123.0(3) . . ?
C26 C11 C29 119.6(3) . . ?
C18 C13 C9 118.4(4) . . ?
C18 C13 C44 119.9(4) . . ?
C9 C13 C44 121.3(3) . . ?
C16 C15 C35 122.8(4) . . ?
C15 C16 C30 119.0(3) . . ?
C15 C16 C29 121.9(3) . . ?
C30 C16 C29 118.8(3) . . ?
C49 C17 C21 118.7(4) . . ?
C49 C17 C36 121.0(4) . . ?
C21 C17 C36 120.0(4) . . ?
C13 C18 C19 122.6(4) . . ?
C26 C19 C18 116.8(4) . . ?
C26 C19 C50 122.4(4) . . ?
C18 C19 C50 120.8(4) . . ?
C28 C20 C30 117.5(4) . . ?
C28 C20 C43 121.5(3) . . ?
C30 C20 C43 121.0(3) . . ?
O5 C21 C32 124.7(4) . . ?
O5 C21 C17 115.0(4) . . ?
C32 C21 C17 120.3(4) . . ?
N1 C22 C45 113.9(3) . . ?
C25 C23 O3 120.5(3) . . ?
C25 C23 C10 121.7(4) . . ?
O3 C23 C10 117.6(3) . . ?
O6 C24 C27 105.3(3) . . ?
C23 C25 C51 117.7(4) . . ?
C23 C25 C36 123.4(4) . . ?
C51 C25 C36 118.7(4) . . ?
C19 C26 C11 123.1(4) . . ?
O1 C27 N1 122.8(4) . . ?
O1 C27 C24 119.5(4) . . ?
N1 C27 C24 117.7(4) . . ?
C20 C28 C35 123.8(4) . . ?
C16 C29 C11 109.6(3) . . ?
O4 C30 C16 116.4(3) . . ?
O4 C30 C20 122.8(3) . . ?
C16 C30 C20 120.7(3) . . ?
O2 C31 N2 122.0(4) . . ?
O2 C31 C38 119.1(4) . . ?
N2 C31 C38 118.9(4) . . ?
C21 C32 C48 117.9(4) . . ?
C21 C32 C44 120.9(4) . . ?
C48 C32 C44 121.0(4) . . ?
C10 C33 C37 122.9(4) . . ?
C64 C34 C53 117.4(5) . . ?
C64 C34 C41 119.7(4) . . ?
C53 C34 C41 122.9(4) . . ?
C15 C35 C28 116.2(4) . . ?
C15 C35 C54 121.9(4) . . ?
C28 C35 C54 121.9(4) . . ?
C17 C36 C25 109.8(3) . . ?
C51 C37 C33 117.1(4) . . ?
C51 C37 C56 121.8(4) . . ?
C33 C37 C56 121.1(4) . . ?
O3 C38 C31 109.6(3) . . ?
N1 C40 C46 113.8(3) . . ?
N2 C41 C34 114.9(3) . . ?
C60 C42 C65 118.0(5) . . ?
C60 C42 C47 123.2(5) . . ?
C65 C42 C47 118.8(5) . . ?
C20 C43 C10 111.8(3) . . ?
C32 C44 C13 111.4(3) . . ?
C63 C45 C66 117.2(5) . . ?
C63 C45 C22 120.8(4) . . ?
C66 C45 C22 122.1(4) . . ?
C58 C46 C59 117.2(5) . . ?
C58 C46 C40 121.6(5) . . ?
C59 C46 C40 121.1(4) . . ?
N2 C47 C42 114.8(4) . . ?
C57 C48 C32 123.8(4) . . ?
C17 C49 C57 123.5(4) . . ?
C69 C50 C77 108.7(5) . . ?
C69 C50 C71 108.0(5) . . ?
C77 C50 C71 108.8(5) . . ?
C69 C50 C19 109.0(4) . . ?
C77 C50 C19 112.3(4) . . ?
C71 C50 C19 110.0(4) . . ?
C37 C51 C25 122.9(4) . . ?
C68 C53 C34 121.9(5) . . ?
C83 C54 C7 109.4(7) . . ?
C83 C54 C81 107.8(6) . . ?
C7 C54 C81 108.6(7) . . ?
C83 C54 C35 112.3(4) . . ?
C7 C54 C35 107.5(4) . . ?
C81 C54 C35 111.3(4) . . ?
C87 C56 C85 116.8(7) . . ?
C87 C56 C37 112.3(5) . . ?
C85 C56 C37 113.7(5) . . ?
C87 C56 C86 104.7(8) . . ?
C85 C56 C86 101.0(7) . . ?
C37 C56 C86 106.7(5) . . ?
C48 C57 C49 115.8(4) . . ?
C48 C57 C61 122.8(5) . . ?
C49 C57 C61 121.4(5) . . ?
C46 C58 C76 122.3(7) . . ?
C78 C59 C46 121.8(6) . . ?
C42 C60 C72 121.3(6) . . ?
C3 C61 C1 111.2(10) . . ?
C3 C61 C2 109.7(9) . . ?
C1 C61 C2 103.3(9) . . ?
C3 C61 C57 113.0(5) . . ?
C1 C61 C57 108.3(5) . . ?
C2 C61 C57 111.0(6) . . ?
C45 C63 C75 122.2(6) . . ?
C34 C64 C79 120.3(5) . . ?
C80 C65 C42 120.2(6) . . ?
C45 C66 C74 120.2(6) . . ?
C73 C68 C53 120.3(5) . . ?
C80 C70 C72 119.8(6) . . ?
C70 C72 C60 120.0(6) . . ?
C68 C73 C79 119.4(6) . . ?
C84 C74 C66 121.0(6) . . ?
C84 C75 C63 119.9(7) . . ?
C6 C76 C58 118.4(7) . . ?
C59 C78 C6 118.8(7) . . ?
C73 C79 C64 120.8(5) . . ?
C70 C80 C65 120.6(6) . . ?
C74 C84 C75 119.5(6) . . ?
C27 N1 C40 118.7(3) . . ?
C27 N1 C22 124.4(3) . . ?
C40 N1 C22 116.5(3) . . ?
C31 N2 C47 120.1(3) . . ?
C31 N2 C41 123.6(4) . . ?
C47 N2 C41 116.3(3) . . ?
C23 O3 C38 115.1(3) . . ?
C9 O6 C24 115.7(3) . . ?
Cl3 C5 Cl2 116.5(5) . . ?
Cl3 C5 Cl1 108.6(4) . . ?
Cl2 C5 Cl1 109.9(3) . . ?
Cl3 C5 Cl3B 10.6(10) . . ?
Cl2 C5 Cl3B 105.9(7) . . ?
Cl1 C5 Cl3B 115.5(7) . . ?
Cl4B C4 Cl6 116.0(7) . . ?
Cl4B C4 Cl4 49.7(7) . . ?
Cl6 C4 Cl4 119.3(7) . . ?
Cl4B C4 Cl5B 115.3(8) . . ?
Cl6 C4 Cl5B 18.8(7) . . ?
Cl4 C4 Cl5B 134.7(6) . . ?
Cl4B C4 Cl5 55.0(8) . . ?
Cl6 C4 Cl5 113.7(7) . . ?
Cl4 C4 Cl5 100.0(5) . . ?
Cl5B C4 Cl5 97.4(6) . . ?
Cl4B C4 Cl6B 102.5(10) . . ?
Cl6 C4 Cl6B 76.6(7) . . ?
Cl4 C4 Cl6B 58.2(6) . . ?
Cl5B C4 Cl6B 95.2(7) . . ?
Cl5 C4 Cl6B 157.4(7) . . ?
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 C61 1.480(10) . ?
C2 C61 1.493(12) . ?
C3 C61 1.400(10) . ?
C6 C76 1.338(11) . ?
C6 C78 1.378(10) . ?
C7 C54 1.494(9) . ?
C9 O6 1.390(4) . ?
C9 C11 1.391(5) . ?
C9 C13 1.391(5) . ?
C10 C33 1.381(5) . ?
C10 C23 1.398(5) . ?
C10 C43 1.514(5) . ?
C11 C26 1.393(5) . ?
C11 C29 1.523(5) . ?
C13 C18 1.374(5) . ?
C13 C44 1.522(5) . ?
C15 C16 1.381(5) . ?
C15 C35 1.390(6) . ?
C16 C30 1.396(5) . ?
C16 C29 1.513(5) . ?
C17 C49 1.382(6) . ?
C17 C21 1.398(6) . ?
C17 C36 1.504(5) . ?
C18 C19 1.396(5) . ?
C19 C26 1.386(6) . ?
C19 C50 1.529(6) . ?
C20 C28 1.386(5) . ?
C20 C30 1.401(5) . ?
C20 C43 1.508(5) . ?
C21 O5 1.355(5) . ?
C21 C32 1.397(5) . ?
C22 N1 1.469(5) . ?
C22 C45 1.499(6) . ?
C23 C25 1.383(5) . ?
C23 O3 1.387(4) . ?
C24 O6 1.422(4) . ?
C24 C27 1.517(5) . ?
C25 C51 1.396(6) . ?
C25 C36 1.522(5) . ?
C27 O1 1.222(5) . ?
C27 N1 1.342(5) . ?
C28 C35 1.396(6) . ?
C30 O4 1.363(4) . ?
C31 O2 1.230(5) . ?
C31 N2 1.341(5) . ?
C31 C38 1.497(6) . ?
C32 C48 1.401(6) . ?
C32 C44 1.506(6) . ?
C33 C37 1.391(6) . ?
C34 C64 1.370(6) . ?
C34 C53 1.380(6) . ?
C34 C41 1.504(6) . ?
C35 C54 1.535(6) . ?
C37 C51 1.377(6) . ?
C37 C56 1.523(6) . ?
C38 O3 1.426(4) . ?
C40 N1 1.454(5) . ?
C40 C46 1.489(6) . ?
C41 N2 1.462(5) . ?
C42 C60 1.367(7) . ?
C42 C65 1.391(7) . ?
C42 C47 1.505(6) . ?
C45 C63 1.359(7) . ?
C45 C66 1.376(6) . ?
C46 C58 1.361(7) . ?
C46 C59 1.377(6) . ?
C47 N2 1.456(5) . ?
C48 C57 1.380(7) . ?
C49 C57 1.394(6) . ?
C50 C69 1.517(7) . ?
C50 C77 1.517(7) . ?
C50 C71 1.517(8) . ?
C53 C68 1.378(7) . ?
C54 C83 1.476(8) . ?
C54 C81 1.507(8) . ?
C56 C87 1.439(10) . ?
C56 C85 1.485(9) . ?
C56 C86 1.565(9) . ?
C57 C61 1.529(7) . ?
C58 C76 1.389(10) . ?
C59 C78 1.365(8) . ?
C60 C72 1.381(8) . ?
C63 C75 1.389(9) . ?
C64 C79 1.403(8) . ?
C65 C80 1.386(9) . ?
C66 C74 1.400(8) . ?
C68 C73 1.350(8) . ?
C70 C80 1.354(9) . ?
C70 C72 1.364(9) . ?
C73 C79 1.356(9) . ?
C74 C84 1.342(9) . ?
C75 C84 1.347(10) . ?
Cl1 C5 1.753(5) . ?
Cl2 C5 1.740(5) . ?
Cl3 C5 1.714(9) . ?
Cl6 C4 1.566(10) . ?
Cl5 C4 1.861(11) . ?
Cl4 C4 1.757(10) . ?
C5 Cl3B 1.772(18) . ?
C4 Cl4B 1.515(12) . ?
C4 Cl5B 1.811(12) . ?
C4 Cl6B 1.889(13) . ?
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
O6 C9 C11 C26 -172.5(3) . . . . ?
C13 C9 C11 C26 0.3(5) . . . . ?
O6 C9 C11 C29 1.7(5) . . . . ?
C13 C9 C11 C29 174.5(3) . . . . ?
O6 C9 C13 C18 172.6(3) . . . . ?
C11 C9 C13 C18 -0.4(5) . . . . ?
O6 C9 C13 C44 -1.0(5) . . . . ?
C11 C9 C13 C44 -173.9(3) . . . . ?
C35 C15 C16 C30 -1.2(6) . . . . ?
C35 C15 C16 C29 173.0(4) . . . . ?
C9 C13 C18 C19 -0.6(6) . . . . ?
C44 C13 C18 C19 173.0(3) . . . . ?
C13 C18 C19 C26 1.5(6) . . . . ?
C13 C18 C19 C50 -176.7(4) . . . . ?
C49 C17 C21 O5 -179.0(3) . . . . ?
C36 C17 C21 O5 7.6(5) . . . . ?
C49 C17 C21 C32 2.2(5) . . . . ?
C36 C17 C21 C32 -171.2(3) . . . . ?
C33 C10 C23 C25 1.4(5) . . . . ?
C43 C10 C23 C25 -174.9(3) . . . . ?
C33 C10 C23 O3 176.0(3) . . . . ?
C43 C10 C23 O3 -0.3(5) . . . . ?
O3 C23 C25 C51 -176.1(3) . . . . ?
C10 C23 C25 C51 -1.7(5) . . . . ?
O3 C23 C25 C36 -0.9(5) . . . . ?
C10 C23 C25 C36 173.5(3) . . . . ?
C18 C19 C26 C11 -1.6(6) . . . . ?
C50 C19 C26 C11 176.6(4) . . . . ?
C9 C11 C26 C19 0.8(5) . . . . ?
C29 C11 C26 C19 -173.7(3) . . . . ?
O6 C24 C27 O1 21.0(5) . . . . ?
O6 C24 C27 N1 -159.6(3) . . . . ?
C30 C20 C28 C35 -1.3(6) . . . . ?
C43 C20 C28 C35 -179.3(4) . . . . ?
C15 C16 C29 C11 -96.8(4) . . . . ?
C30 C16 C29 C11 77.4(4) . . . . ?
C9 C11 C29 C16 -115.2(4) . . . . ?
C26 C11 C29 C16 58.9(4) . . . . ?
C15 C16 C30 O4 -177.3(3) . . . . ?
C29 C16 C30 O4 8.3(5) . . . . ?
C15 C16 C30 C20 2.6(6) . . . . ?
C29 C16 C30 C20 -171.8(3) . . . . ?
C28 C20 C30 O4 178.5(3) . . . . ?
C43 C20 C30 O4 -3.5(6) . . . . ?
C28 C20 C30 C16 -1.4(5) . . . . ?
C43 C20 C30 C16 176.6(4) . . . . ?
O5 C21 C32 C48 -179.3(4) . . . . ?
C17 C21 C32 C48 -0.6(5) . . . . ?
O5 C21 C32 C44 -3.3(6) . . . . ?
C17 C21 C32 C44 175.4(3) . . . . ?
C23 C10 C33 C37 -1.0(6) . . . . ?
C43 C10 C33 C37 175.5(4) . . . . ?
C16 C15 C35 C28 -1.3(6) . . . . ?
C16 C15 C35 C54 -178.5(4) . . . . ?
C20 C28 C35 C15 2.6(6) . . . . ?
C20 C28 C35 C54 179.8(4) . . . . ?
C49 C17 C36 C25 -94.8(4) . . . . ?
C21 C17 C36 C25 78.5(5) . . . . ?
C23 C25 C36 C17 -112.8(4) . . . . ?
C51 C25 C36 C17 62.3(5) . . . . ?
C10 C33 C37 C51 0.7(6) . . . . ?
C10 C33 C37 C56 -178.1(4) . . . . ?
O2 C31 C38 O3 110.0(4) . . . . ?
N2 C31 C38 O3 -71.4(5) . . . . ?
C64 C34 C41 N2 -152.8(4) . . . . ?
C53 C34 C41 N2 27.7(6) . . . . ?
C28 C20 C43 C10 105.3(4) . . . . ?
C30 C20 C43 C10 -72.6(5) . . . . ?
C33 C10 C43 C20 -72.5(4) . . . . ?
C23 C10 C43 C20 103.8(4) . . . . ?
C21 C32 C44 C13 -74.7(5) . . . . ?
C48 C32 C44 C13 101.2(4) . . . . ?
C18 C13 C44 C32 -69.8(4) . . . . ?
C9 C13 C44 C32 103.6(4) . . . . ?
N1 C22 C45 C63 99.6(5) . . . . ?
N1 C22 C45 C66 -81.3(5) . . . . ?
N1 C40 C46 C58 124.8(5) . . . . ?
N1 C40 C46 C59 -56.1(6) . . . . ?
C60 C42 C47 N2 21.2(6) . . . . ?
C65 C42 C47 N2 -159.0(4) . . . . ?
C21 C32 C48 C57 -0.6(6) . . . . ?
C44 C32 C48 C57 -176.6(4) . . . . ?
C21 C17 C49 C57 -2.8(6) . . . . ?
C36 C17 C49 C57 170.5(4) . . . . ?
C26 C19 C50 C69 109.4(5) . . . . ?
C18 C19 C50 C69 -72.5(6) . . . . ?
C26 C19 C50 C77 -11.0(6) . . . . ?
C18 C19 C50 C77 167.1(5) . . . . ?
C26 C19 C50 C71 -132.3(5) . . . . ?
C18 C19 C50 C71 45.8(6) . . . . ?
C33 C37 C51 C25 -1.0(6) . . . . ?
C56 C37 C51 C25 177.8(4) . . . . ?
C23 C25 C51 C37 1.5(6) . . . . ?
C36 C25 C51 C37 -174.0(4) . . . . ?
C64 C34 C53 C68 0.2(7) . . . . ?
C41 C34 C53 C68 179.8(5) . . . . ?
C15 C35 C54 C83 -153.7(5) . . . . ?
C28 C35 C54 C83 29.3(7) . . . . ?
C15 C35 C54 C7 85.9(7) . . . . ?
C28 C35 C54 C7 -91.1(7) . . . . ?
C15 C35 C54 C81 -32.8(7) . . . . ?
C28 C35 C54 C81 150.2(6) . . . . ?
C51 C37 C56 C87 -135.2(8) . . . . ?
C33 C37 C56 C87 43.5(9) . . . . ?
C51 C37 C56 C85 0.1(8) . . . . ?
C33 C37 C56 C85 178.9(7) . . . . ?
C51 C37 C56 C86 110.6(6) . . . . ?
C33 C37 C56 C86 -70.7(7) . . . . ?
C32 C48 C57 C49 0.0(6) . . . . ?
C32 C48 C57 C61 177.9(4) . . . . ?
C17 C49 C57 C48 1.7(6) . . . . ?
C17 C49 C57 C61 -176.2(4) . . . . ?
C59 C46 C58 C76 0.4(8) . . . . ?
C40 C46 C58 C76 179.5(6) . . . . ?
C58 C46 C59 C78 0.5(7) . . . . ?
C40 C46 C59 C78 -178.6(4) . . . . ?
C65 C42 C60 C72 -1.9(8) . . . . ?
C47 C42 C60 C72 177.9(5) . . . . ?
C48 C57 C61 C3 143.4(9) . . . . ?
C49 C57 C61 C3 -38.8(10) . . . . ?
C48 C57 C61 C1 -93.0(9) . . . . ?
C49 C57 C61 C1 84.8(9) . . . . ?
C48 C57 C61 C2 19.8(10) . . . . ?
C49 C57 C61 C2 -162.5(8) . . . . ?
C66 C45 C63 C75 1.7(9) . . . . ?
C22 C45 C63 C75 -179.2(6) . . . . ?
C53 C34 C64 C79 0.5(8) . . . . ?
C41 C34 C64 C79 -179.1(5) . . . . ?
C60 C42 C65 C80 1.3(8) . . . . ?
C47 C42 C65 C80 -178.4(5) . . . . ?
C63 C45 C66 C74 -1.9(8) . . . . ?
C22 C45 C66 C74 178.9(5) . . . . ?
C34 C53 C68 C73 -0.1(8) . . . . ?
C80 C70 C72 C60 0.1(10) . . . . ?
C42 C60 C72 C70 1.2(9) . . . . ?
C53 C68 C73 C79 -0.7(10) . . . . ?
C45 C66 C74 C84 0.7(10) . . . . ?
C45 C63 C75 C84 -0.2(11) . . . . ?
C78 C6 C76 C58 1.5(12) . . . . ?
C46 C58 C76 C6 -1.4(11) . . . . ?
C46 C59 C78 C6 -0.4(8) . . . . ?
C76 C6 C78 C59 -0.6(11) . . . . ?
C68 C73 C79 C64 1.4(11) . . . . ?
C34 C64 C79 C73 -1.3(10) . . . . ?
C72 C70 C80 C65 -0.7(10) . . . . ?
C42 C65 C80 C70 -0.1(9) . . . . ?
C66 C74 C84 C75 0.8(11) . . . . ?
C63 C75 C84 C74 -1.1(12) . . . . ?
O1 C27 N1 C40 -3.6(6) . . . . ?
C24 C27 N1 C40 177.0(3) . . . . ?
O1 C27 N1 C22 169.1(4) . . . . ?
C24 C27 N1 C22 -10.4(5) . . . . ?
C46 C40 N1 C27 99.0(4) . . . . ?
C46 C40 N1 C22 -74.2(5) . . . . ?
C45 C22 N1 C27 111.7(4) . . . . ?
C45 C22 N1 C40 -75.5(4) . . . . ?
O2 C31 N2 C47 3.7(6) . . . . ?
C38 C31 N2 C47 -174.8(4) . . . . ?
O2 C31 N2 C41 -177.3(4) . . . . ?
C38 C31 N2 C41 4.2(6) . . . . ?
C42 C47 N2 C31 -105.1(4) . . . . ?
C42 C47 N2 C41 75.8(5) . . . . ?
C34 C41 N2 C31 -102.9(4) . . . . ?
C34 C41 N2 C47 76.2(5) . . . . ?
C25 C23 O3 C38 -88.6(4) . . . . ?
C10 C23 O3 C38 96.7(4) . . . . ?
C31 C38 O3 C23 -155.4(3) . . . . ?
C11 C9 O6 C24 -94.2(4) . . . . ?
C13 C9 O6 C24 92.8(4) . . . . ?
C27 C24 O6 C9 -172.7(3) . . . . ?
