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#$Date: 2021-12-13 12:40:51 +0200 (Mon, 13 Dec 2021) $
#$Revision: 271363 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/57/1565703.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_1565703
loop_
_publ_author_name
'Deems, Justin C.'
'Reibenspies, Joseph H.'
'Lee, Hee-Seung'
'Hancock, Robert D.'
_publ_section_title
;
 Strategies for a fluorescent sensor with receptor and fluorophore
 designed for the recognition of heavy metal ions
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119181
_journal_paper_doi               10.1016/j.ica.2019.119181
_journal_volume                  499
_journal_year                    2020
_chemical_formula_moiety         'C36 H48 N2 O13 Pb, 2(Cl O4), 3.5(H2 O1)'
_chemical_formula_sum            'C36 H55 Cl2 N2 O24.5 Pb'
_chemical_formula_weight         1185.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 99.537(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3715(7)
_cell_length_b                   14.3081(6)
_cell_length_c                   21.6132(9)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.66
_cell_measurement_theta_min      2.27
_cell_volume                     4687.8(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker CMOS area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            52390
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.699
_diffrn_reflns_theta_min         1.911
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.800
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0828 before and 0.0578 after correction.
The Ratio of minimum to maximum transmission is 0.8329.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_description       plate
_exptl_crystal_F_000             2388
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0266P)²+7.1461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0556
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4993
_reflns_number_total             5486
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-499-119181.cif
_cod_data_source_block           rh132
_cod_original_formula_sum        'C36 H55 Cl2 N2 O24.50 Pb'
_cod_database_code               1565703
_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.
;
_shelx_estimated_absorpt_t_max   0.751
_shelx_estimated_absorpt_t_min   0.548
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H1WA(0.5) H1WB(0.5) O2W(0.3333) H2WA(0.3333) H2WB(0.3333)
 O3W(0.16666) H3WA(0.16666) H3WB(0.16666) O4W(0.25) H4WA(0.25) H4WB(0.25)
 O5W(0.5) H5WA(0.5) H5WB(0.5) O11(0.5) H11A(0.5) H11B(0.5)
3.a Riding coordinates:
 O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB)
3.b Free rotating group:
 O5W(H5WA,H5WB), O11(H11A,H11B)
3.c Rotating group:
 O1W(H1WA,H1WB)
3.d Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B)
3.e Aromatic/amide H refined with riding coordinates:
 C10(H10), C13(H13), C16(H16)
3.f Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Pb1 Pb 0.5000 0.63021(2) 0.2500 0.01931(5) Uani 1 2 d S T P . .
O1 O 0.40073(12) 0.57926(13) 0.14166(9) 0.0264(4) Uani 1 1 d . . . . .
O2 O 0.33730(12) 0.57259(14) 0.25358(9) 0.0266(4) Uani 1 1 d . . . . .
O3 O 0.29898(12) 0.87598(12) 0.51540(9) 0.0241(4) Uani 1 1 d . . . . .
O4 O 0.16629(12) 0.84690(14) 0.46277(10) 0.0288(4) Uani 1 1 d . . . . .
O5 O 0.65907(12) 0.91258(15) 0.54395(9) 0.0279(4) Uani 1 1 d . . . . .
O6 O 0.57730(13) 0.96565(14) 0.63131(9) 0.0292(4) Uani 1 1 d . . . . .
O1W O 0.5000 0.46418(19) 0.2500 0.0335(7) Uani 1 2 d S T P . .
H1WA H 0.5256 0.4442 0.2205 0.050 Uiso 0.5 1 d GR . . A -1
H1WB H 0.4470 0.4442 0.2445 0.050 Uiso 0.5 1 d GR . . A -1
N1 N 0.43119(15) 0.66414(16) 0.36458(11) 0.0229(5) Uani 1 1 d . . . . .
C1 C 0.45095(19) 0.5512(2) 0.09454(14) 0.0298(6) Uani 1 1 d . . . . .
H1A H 0.4120 0.5307 0.0570 0.036 Uiso 1 1 calc R . . . .
H1B H 0.4902 0.5001 0.1097 0.036 Uiso 1 1 calc R . . . .
C2 C 0.33132(19) 0.5156(2) 0.14953(14) 0.0300(6) Uani 1 1 d . . . . .
H2A H 0.3560 0.4561 0.1651 0.036 Uiso 1 1 calc R . . . .
H2B H 0.2933 0.5051 0.1096 0.036 Uiso 1 1 calc R . . . .
C3 C 0.27998(18) 0.5574(2) 0.19501(14) 0.0288(6) Uani 1 1 d . . . . .
H3A H 0.2544 0.6162 0.1788 0.035 Uiso 1 1 calc R . . . .
H3B H 0.2324 0.5157 0.2012 0.035 Uiso 1 1 calc R . . . .
C4 C 0.29063(18) 0.6117(2) 0.29960(14) 0.0283(6) Uani 1 1 d . . . . .
H4A H 0.2372 0.5763 0.3010 0.034 Uiso 1 1 calc R . . . .
H4B H 0.2744 0.6759 0.2889 0.034 Uiso 1 1 calc R . . . .
C5 C 0.34989(18) 0.6080(2) 0.36252(13) 0.0262(6) Uani 1 1 d . . . . .
H5A H 0.3176 0.6308 0.3944 0.031 Uiso 1 1 calc R . . . .
H5B H 0.3660 0.5435 0.3724 0.031 Uiso 1 1 calc R . . . .
C6 C 0.49704(19) 0.6350(2) 0.41948(13) 0.0285(6) Uani 1 1 d . . . . .
H6A H 0.4668 0.6206 0.4543 0.034 Uiso 1 1 calc R . . . .
H6B H 0.5371 0.6864 0.4321 0.034 Uiso 1 1 calc R . . . .
C7 C 0.41589(17) 0.76678(18) 0.36177(12) 0.0207(5) Uani 1 1 d . . . . .
H7A H 0.3768 0.7810 0.3229 0.025 Uiso 1 1 calc R . . . .
H7B H 0.4717 0.7975 0.3602 0.025 Uiso 1 1 calc R . . . .
C8 C 0.37674(17) 0.80881(18) 0.41566(12) 0.0201(5) Uani 1 1 d . . . . .
C9 C 0.43114(16) 0.84738(17) 0.47073(12) 0.0199(5) Uani 1 1 d . . . . .
C10 C 0.52384(17) 0.85916(18) 0.47859(12) 0.0215(5) Uani 1 1 d . . . . .
H10 H 0.5540 0.8401 0.4468 0.026 Uiso 1 1 calc R . . . .
C11 C 0.57012(17) 0.89815(19) 0.53225(12) 0.0221(5) Uani 1 1 d . . . . .
C12 C 0.52520(18) 0.92793(18) 0.58069(12) 0.0226(5) Uani 1 1 d . . . . .
C13 C 0.43468(18) 0.91815(19) 0.57406(13) 0.0240(6) Uani 1 1 d . . . . .
H13 H 0.4046 0.9372 0.6058 0.029 Uiso 1 1 calc R . . . .
C14 C 0.38951(16) 0.87944(17) 0.51923(12) 0.0209(5) Uani 1 1 d . . . . .
C15 C 0.24512(17) 0.84432(18) 0.46260(13) 0.0233(6) Uani 1 1 d . . . . .
C16 C 0.28795(17) 0.81052(19) 0.41253(13) 0.0232(5) Uani 1 1 d . . . . .
H16 H 0.2529 0.7887 0.3762 0.028 Uiso 1 1 calc R . . . .
C17 C 0.70821(19) 0.8772(2) 0.49857(16) 0.0388(8) Uani 1 1 d . . . . .
H17A H 0.6937 0.9121 0.4603 0.058 Uiso 1 1 calc GR . . . .
H17B H 0.6939 0.8125 0.4906 0.058 Uiso 1 1 calc GR . . . .
H17C H 0.7702 0.8831 0.5142 0.058 Uiso 1 1 calc GR . . . .
C18 C 0.5360(2) 0.9874(3) 0.68402(15) 0.0419(8) Uani 1 1 d . . . . .
H18A H 0.4890 1.0313 0.6716 0.063 Uiso 1 1 calc GR . . . .
H18B H 0.5786 1.0143 0.7166 0.063 Uiso 1 1 calc GR . . . .
H18C H 0.5125 0.9314 0.6992 0.063 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.68486(4) 0.83868(5) 0.31893(3) 0.02675(14) Uani 1 1 d . . . . .
O7 O 0.73154(16) 0.84462(18) 0.26669(11) 0.0466(6) Uani 1 1 d . . . . .
O8 O 0.60155(15) 0.79411(16) 0.29787(12) 0.0454(6) Uani 1 1 d . . . . .
O9 O 0.7359(2) 0.78574(19) 0.36766(12) 0.0678(9) Uani 1 1 d . . . . .
O10 O 0.67071(15) 0.93084(15) 0.34069(11) 0.0382(5) Uani 1 1 d . . . . .
O2W O 0.5105(5) 0.6842(6) 0.5891(4) 0.056(2) Uani 0.3333 1 d . . . B -3
H2WA H 0.5002 0.6279 0.5733 0.084 Uiso 0.3333 1 d R . . B -3
H2WB H 0.4834 0.7091 0.6161 0.084 Uiso 0.3333 1 d R . . B -3
O3W O 0.0691(13) 0.768(2) 0.3384(9) 0.104(8) Uani 0.1667 1 d . . . C -5
H3WA H 0.0780 0.8115 0.3136 0.156 Uiso 0.1667 1 d R . . C -5
H3WB H 0.0825 0.7157 0.3235 0.156 Uiso 0.1667 1 d R . . C -5
O4W O 0.5512(7) 0.7097(6) 0.6387(6) 0.050(3) Uani 0.25 1 d . . . D -4
H4WA H 0.5919 0.7152 0.6166 0.075 Uiso 0.25 1 d R . . D -4
H4WB H 0.5521 0.7566 0.6629 0.075 Uiso 0.25 1 d R . . D -4
O5W O 0.4116(3) 0.3727(3) 0.3308(3) 0.0447(12) Uani 0.5 1 d . . . E -1
H5WA H 0.3602 0.3493 0.3217 0.067 Uiso 0.5 1 d G . . E -1
H5WB H 0.4426 0.3394 0.3587 0.067 Uiso 0.5 1 d G . . E -1
O11 O 0.0875(4) 0.8264(5) 0.2144(4) 0.0735(18) Uani 0.5 1 d . . . F -2
H11A H 0.1409 0.8397 0.2124 0.110 Uiso 0.5 1 d G . . F -2
H11B H 0.0800 0.7677 0.2109 0.110 Uiso 0.5 1 d G . . F -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'
Cl Cl 0.1484 0.1585 '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'
Pb Pb -3.3944 10.1111 '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
O1 Pb1 O1 148.38(8) 2_655 .
O2 Pb1 O1 62.36(6) 2_655 2_655
O2 Pb1 O1 62.36(6) . .
O2 Pb1 O1 107.11(6) . 2_655
O2 Pb1 O1 107.11(6) 2_655 .
O2 Pb1 O2 143.70(9) . 2_655
O1W Pb1 O1 74.19(4) . .
O1W Pb1 O1 74.19(4) . 2_655
O1W Pb1 O2 71.85(4) . 2_655
O1W Pb1 O2 71.85(4) . .
C1 O1 Pb1 113.70(15) . .
C1 O1 C2 113.9(2) . .
C2 O1 Pb1 113.38(16) . .
C3 O2 Pb1 117.83(15) . .
C4 O2 Pb1 118.88(15) . .
C4 O2 C3 111.5(2) . .
C15 O3 C14 121.7(2) . .
C11 O5 C17 116.6(2) . .
C12 O6 C18 116.7(2) . .
Pb1 O1W H1WA 109.6 . .
Pb1 O1W H1WB 109.6 . .
H1WA O1W H1WB 109.4 . .
C5 N1 C6 109.4(2) . .
C5 N1 C7 114.1(2) . .
C6 N1 C7 113.1(2) . .
O1 C1 H1A 110.4 . .
O1 C1 H1B 110.4 . .
O1 C1 C6 106.7(2) . 2_655
H1A C1 H1B 108.6 . .
C6 C1 H1A 110.4 2_655 .
C6 C1 H1B 110.4 2_655 .
O1 C2 H2A 110.1 . .
O1 C2 H2B 110.1 . .
O1 C2 C3 108.1(2) . .
H2A C2 H2B 108.4 . .
C3 C2 H2A 110.1 . .
C3 C2 H2B 110.1 . .
O2 C3 C2 109.2(2) . .
O2 C3 H3A 109.8 . .
O2 C3 H3B 109.8 . .
C2 C3 H3A 109.8 . .
C2 C3 H3B 109.8 . .
H3A C3 H3B 108.3 . .
O2 C4 H4A 110.0 . .
O2 C4 H4B 110.0 . .
O2 C4 C5 108.4(2) . .
H4A C4 H4B 108.4 . .
C5 C4 H4A 110.0 . .
C5 C4 H4B 110.0 . .
N1 C5 C4 112.9(2) . .
N1 C5 H5A 109.0 . .
N1 C5 H5B 109.0 . .
C4 C5 H5A 109.0 . .
C4 C5 H5B 109.0 . .
H5A C5 H5B 107.8 . .
N1 C6 C1 112.2(2) . 2_655
N1 C6 H6A 109.2 . .
N1 C6 H6B 109.2 . .
C1 C6 H6A 109.2 2_655 .
C1 C6 H6B 109.2 2_655 .
H6A C6 H6B 107.9 . .
N1 C7 H7A 108.3 . .
N1 C7 H7B 108.3 . .
N1 C7 C8 116.1(2) . .
H7A C7 H7B 107.4 . .
C8 C7 H7A 108.3 . .
C8 C7 H7B 108.3 . .
C9 C8 C7 122.2(2) . .
C16 C8 C7 119.5(2) . .
C16 C8 C9 118.3(2) . .
C10 C9 C8 125.2(2) . .
C14 C9 C8 118.0(2) . .
C14 C9 C10 116.7(2) . .
C9 C10 H10 119.4 . .
C11 C10 C9 121.3(2) . .
C11 C10 H10 119.4 . .
O5 C11 C10 125.5(2) . .
O5 C11 C12 114.5(2) . .
C10 C11 C12 120.0(2) . .
O6 C12 C11 115.0(2) . .
O6 C12 C13 125.0(2) . .
C13 C12 C11 120.0(2) . .
C12 C13 H13 120.6 . .
C12 C13 C14 118.8(2) . .
C14 C13 H13 120.6 . .
O3 C14 C9 121.8(2) . .
O3 C14 C13 115.0(2) . .
C13 C14 C9 123.2(2) . .
O3 C15 C16 116.6(2) . .
O4 C15 O3 117.0(2) . .
O4 C15 C16 126.4(3) . .
C8 C16 C15 123.4(3) . .
C8 C16 H16 118.3 . .
C15 C16 H16 118.3 . .
O5 C17 H17A 109.5 . .
O5 C17 H17B 109.5 . .
O5 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O6 C18 H18A 109.5 . .
O6 C18 H18B 109.5 . .
O6 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O8 Cl1 O7 108.21(14) . .
O9 Cl1 O7 109.08(18) . .
O9 Cl1 O8 110.61(18) . .
O9 Cl1 O10 110.07(15) . .
O10 Cl1 O7 109.09(15) . .
O10 Cl1 O8 109.75(14) . .
H2WA O2W H2WB 124.9 . .
H3WA O3W H3WB 109.5 . .
H4WA O4W H4WB 109.5 . .
H5WA O5W H5WB 109.5 . .
H11A O11 H11B 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O1 2.6756(19) .
Pb1 O1 2.6756(19) 2_655
Pb1 O2 2.6466(18) 2_655
Pb1 O2 2.6466(18) .
Pb1 O1W 2.376(3) .
O1 C1 1.433(3) .
O1 C2 1.434(3) .
O2 C3 1.434(3) .
O2 C4 1.433(3) .
O3 C14 1.381(3) .
O3 C15 1.371(3) .
O4 C15 1.213(3) .
O5 C11 1.364(3) .
O5 C17 1.426(4) .
O6 C12 1.356(3) .
O6 C18 1.428(4) .
O1W H1WA 0.8525 .
O1W H1WB 0.8523 .
N1 C5 1.480(3) .
N1 C6 1.486(3) .
N1 C7 1.487(3) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C1 C6 1.499(4) 2_655
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C2 C3 1.484(4) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C4 C5 1.507(4) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C1 1.499(4) 2_655
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 C8 1.521(4) .
C8 C9 1.446(4) .
C8 C16 1.355(4) .
C9 C10 1.417(4) .
C9 C14 1.393(4) .
C10 H10 0.9300 .
C10 C11 1.374(4) .
C11 C12 1.412(4) .
C12 C13 1.382(4) .
C13 H13 0.9300 .
C13 C14 1.386(4) .
C15 C16 1.440(4) .
C16 H16 0.9300 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
Cl1 O7 1.437(2) .
Cl1 O8 1.435(2) .
Cl1 O9 1.423(3) .
Cl1 O10 1.429(2) .
O2W H2WA 0.8793 .
O2W H2WB 0.8500 .
O3W H3WA 0.8499 .
O3W H3WB 0.8501 .
O4W H4WA 0.8501 .
O4W H4WB 0.8501 .
O5W H5WA 0.8498 .
O5W H5WB 0.8498 .
O11 H11A 0.8503 .
O11 H11B 0.8501 .
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
Pb1 O1 C1 C6 -62.7(2) . . . 2_655
Pb1 O1 C2 C3 53.1(3) . . . .
Pb1 O2 C3 C2 38.2(3) . . . .
Pb1 O2 C4 C5 -48.8(3) . . . .
O1 C2 C3 O2 -59.6(3) . . . .
O2 C4 C5 N1 62.2(3) . . . .
O3 C15 C16 C8 0.1(4) . . . .
O4 C15 C16 C8 -179.4(3) . . . .
O5 C11 C12 O6 -0.3(3) . . . .
O5 C11 C12 C13 179.2(2) . . . .
O6 C12 C13 C14 179.1(2) . . . .
N1 C7 C8 C9 93.3(3) . . . .
N1 C7 C8 C16 -86.7(3) . . . .
C1 O1 C2 C3 -174.8(2) . . . .
C2 O1 C1 C6 165.4(2) . . . 2_655
C3 O2 C4 C5 169.0(2) . . . .
C4 O2 C3 C2 -179.2(2) . . . .
C5 N1 C6 C1 84.1(3) . . . 2_655
C5 N1 C7 C8 62.3(3) . . . .
C6 N1 C5 C4 -163.0(2) . . . .
C6 N1 C7 C8 -63.5(3) . . . .
C7 N1 C5 C4 69.3(3) . . . .
C7 N1 C6 C1 -147.6(2) . . . 2_655
C7 C8 C9 C10 6.5(4) . . . .
C7 C8 C9 C14 -176.4(2) . . . .
C7 C8 C16 C15 176.6(2) . . . .
C8 C9 C10 C11 178.8(2) . . . .
C8 C9 C14 O3 -0.7(4) . . . .
C8 C9 C14 C13 -179.7(2) . . . .
C9 C8 C16 C15 -3.3(4) . . . .
C9 C10 C11 O5 -179.8(2) . . . .
C9 C10 C11 C12 -0.4(4) . . . .
C10 C9 C14 O3 176.7(2) . . . .
C10 C9 C14 C13 -2.3(4) . . . .
C10 C11 C12 O6 -179.8(2) . . . .
C10 C11 C12 C13 -0.2(4) . . . .
C11 C12 C13 C14 -0.4(4) . . . .
C12 C13 C14 O3 -177.3(2) . . . .
C12 C13 C14 C9 1.7(4) . . . .
C14 O3 C15 O4 -177.5(2) . . . .
C14 O3 C15 C16 3.0(3) . . . .
C14 C9 C10 C11 1.6(4) . . . .
C15 O3 C14 C9 -2.7(3) . . . .
C15 O3 C14 C13 176.4(2) . . . .
C16 C8 C9 C10 -173.5(2) . . . .
C16 C8 C9 C14 3.6(4) . . . .
C17 O5 C11 C10 -5.3(4) . . . .
C17 O5 C11 C12 175.3(2) . . . .
C18 O6 C12 C11 -173.5(3) . . . .
C18 O6 C12 C13 7.0(4) . . . .
