#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/34/2223430.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2223430
loop_
_publ_author_name
'Zhang, Bi-Song'
_publ_section_title
;Bis(2-fluorobenzoato-κ²O,O')bis(1,10-phenanthroline-κ²N,N')lead(II)
 dihydrate
;
_journal_coeditor_code           HY2223
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1167
_journal_page_last               m1168
_journal_paper_doi               10.1107/S1600536809035016
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Pb (C7 H4 F O2)2 (C12 H8 N2)2], 2H2 O'
_chemical_formula_moiety         'C38 H24 F2 N4 O4 Pb, 2(H2 O)'
_chemical_formula_sum            'C38 H28 F2 N4 O6 Pb'
_chemical_formula_weight         881.83
_chemical_name_systematic
;
Bis(2-fluorobenzoato-κ²O,O')bis(1,10-
phenanthroline-κ²N,N')lead(II) dihydrate
;
_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                95.11(3)
_cell_angle_beta                 114.39(3)
_cell_angle_gamma                101.72(3)
_cell_formula_units_Z            2
_cell_length_a                   11.406(2)
_cell_length_b                   12.510(3)
_cell_length_c                   13.771(3)
_cell_measurement_reflns_used    12091
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.02
_cell_volume                     1719.0(9)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13556
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    4.972
_exptl_absorpt_correction_T_max  0.428
_exptl_absorpt_correction_T_min  0.353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.123
_refine_diff_density_min         -2.694
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         6018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0417
_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)+(0.0098P)²+16.8751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                4795
_reflns_number_total             6018
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2223.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2223430
_cod_database_fobs_code          2223430
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb Pb1 0.72835(4) 0.74410(3) 0.64620(3) 0.04239(14) Uani d . 1 . .
N N1 0.7303(9) 0.5537(7) 0.5424(7) 0.047(2) Uani d . 1 A .
N N2 0.8978(8) 0.7546(7) 0.5598(7) 0.047(2) Uani d . 1 A .
N N3 0.9155(9) 0.9162(7) 0.7848(7) 0.049(2) Uani d . 1 A .
N N4 0.9265(8) 0.7021(6) 0.7996(6) 0.043(2) Uani d . 1 A .
O O1 0.7104(16) 0.9221(13) 0.5375(13) 0.063(4) Uani d P 0.60 A -1
O O2 0.5878(19) 0.7499(14) 0.4192(14) 0.066(5) Uani d P 0.60 A -1
O O1' 0.550(3) 0.775(2) 0.429(2) 0.063(4) Uani d P 0.40 A -2
O O2' 0.644(3) 0.905(2) 0.529(2) 0.066(5) Uani d P 0.40 A -2
O O3 0.6374(9) 0.7678(6) 0.7949(6) 0.064(2) Uani d . 1 A .
O O4 0.6293(8) 0.5930(6) 0.7477(6) 0.057(2) Uani d . 1 A .
O O5 1.3159(15) 0.8677(11) 0.4039(14) 0.063(5) Uani d P 0.50 . .
H H5A 1.3934 0.8619 0.4441 0.095 Uiso d PR 0.50 . .
H H5B 1.3075 0.9246 0.4365 0.095 Uiso d PR 0.50 . .
O O6 0.6197(9) 0.3730(6) 0.7780(6) 0.065(2) Uani d . 1 . .
H H6A 0.5897 0.4227 0.7445 0.097 Uiso d R 1 . .
H H6B 0.5511 0.3215 0.7351 0.097 Uiso d R 1 . .
O O7 1.1636(14) 0.6849(11) 0.2400(11) 0.044(3) Uani d P 0.50 . .
H H7A 1.2270 0.7420 0.2789 0.065 Uiso d PR 0.50 . .
H H7B 1.1794 0.6245 0.2222 0.065 Uiso d PR 0.50 . .
F F1 0.507(2) 1.0371(15) 0.3788(13) 0.123(6) Uani d P 0.60 A -1
F F1' 0.751(3) 0.812(2) 0.3143(18) 0.108(8) Uani d P 0.40 A -2
F F2 0.4355(9) 0.7192(9) 0.8787(7) 0.103(3) Uani d . 1 A .
C C1 0.6526(12) 0.4556(9) 0.5346(9) 0.055(3) Uani d . 1 . .
H H1 0.6046 0.4516 0.5753 0.066 Uiso calc R 1 A .
C C2 0.6387(12) 0.3578(10) 0.4685(9) 0.059(3) Uani d . 1 A .
H H2 0.5850 0.2906 0.4675 0.071 Uiso calc R 1 . .
C C3 0.7050(12) 0.3622(10) 0.4055(10) 0.061(3) Uani d . 1 . .
H H3 0.6943 0.2986 0.3589 0.073 Uiso calc R 1 A .
C C4 0.7910(11) 0.4659(9) 0.4118(8) 0.051(3) Uani d . 1 A .
C C5 0.8669(13) 0.4762(11) 0.3518(9) 0.060(3) Uani d . 1 . .
H H5 0.8593 0.4140 0.3052 0.072 Uiso calc R 1 A .
C C6 0.9475(12) 0.5716(11) 0.3607(9) 0.060(3) Uani d . 1 A .
H H6 0.9962 0.5756 0.3205 0.072 Uiso calc R 1 . .
C C7 0.9620(11) 0.6705(10) 0.4319(9) 0.051(3) Uani d . 1 . .
C C8 1.0461(12) 0.7729(11) 0.4430(10) 0.064(3) Uani d . 1 A .
H H8 1.0933 0.7804 0.4016 0.077 Uiso calc R 1 . .
C C9 1.0598(13) 0.8641(11) 0.5160(11) 0.070(4) Uani d . 1 . .
H H9 1.1191 0.9323 0.5272 0.084 Uiso calc R 1 A .
C C10 0.9821(11) 0.8500(9) 0.5716(9) 0.056(3) Uani d . 1 A .
H H10 0.9898 0.9110 0.6197 0.068 Uiso calc R 1 . .
C C11 0.8879(10) 0.6647(9) 0.4920(7) 0.042(2) Uani d . 1 A .
C C12 0.7996(10) 0.5592(8) 0.4811(8) 0.045(2) Uani d . 1 . .
C C13 0.6235(13) 0.8594(10) 0.4401(9) 0.057(3) Uani d . 1 . .
C C14 0.6234(10) 0.9175(9) 0.3497(8) 0.049(3) Uani d . 1 A .
C C15 0.5678(14) 1.0049(11) 0.3256(10) 0.069(4) Uani d . 1 . .
H H15 0.5254 1.0271 0.3658 0.082 Uiso calc PR 0.40 A -2
C C16 0.5713(15) 1.0614(11) 0.2456(11) 0.077(4) Uani d . 1 A .
H H16 0.5343 1.1214 0.2327 0.093 Uiso calc R 1 . .
C C17 0.6316(18) 1.0260(13) 0.1851(13) 0.094(5) Uani d . 1 . .
H H17 0.6352 1.0624 0.1300 0.113 Uiso calc R 1 A .
C C18 0.6857(18) 0.9391(13) 0.2050(14) 0.095(5) Uani d . 1 A .
H H18 0.7253 0.9154 0.1631 0.114 Uiso calc R 1 . .
C C19 0.6820(14) 0.8858(12) 0.2871(11) 0.073(4) Uani d . 1 . .
H H19 0.7204 0.8266 0.3004 0.088 Uiso calc PR 0.60 A -1
C C21 0.9066(12) 1.0191(9) 0.7796(9) 0.059(3) Uani d . 1 . .
H H21 0.8335 1.0311 0.7226 0.071 Uiso calc R 1 A .
C C22 1.0049(13) 1.1130(9) 0.8582(10) 0.058(3) Uani d . 1 A .
H H22 0.9972 1.1849 0.8520 0.070 Uiso calc R 1 . .
C C23 1.1079(14) 1.0945(11) 0.9404(11) 0.068(4) Uani d . 1 . .
H H23 1.1721 1.1547 0.9926 0.081 Uiso calc R 1 A .
C C24 1.1223(12) 0.9878(10) 0.9504(9) 0.054(3) Uani d . 1 A .
C C25 1.2286(12) 0.9633(11) 1.0367(10) 0.065(3) Uani d . 1 . .
H H25 1.2948 1.0216 1.0901 0.078 Uiso calc R 1 A .
C C26 1.2368(12) 0.8607(12) 1.0439(9) 0.069(4) Uani d . 1 A .
H H26 1.3098 0.8485 1.1008 0.083 Uiso calc R 1 . .
C C27 1.1343(10) 0.7660(10) 0.9648(8) 0.048(3) Uani d . 1 . .
C C28 1.1366(11) 0.6560(10) 0.9718(9) 0.055(3) Uani d . 1 A .
H H28 1.2072 0.6401 1.0281 0.066 Uiso calc R 1 . .
C C29 1.0331(12) 0.5704(10) 0.8945(9) 0.057(3) Uani d . 1 . .
H H29 1.0308 0.4962 0.8982 0.068 Uiso calc R 1 A .
C C30 0.9329(10) 0.6003(8) 0.8114(8) 0.044(2) Uani d . 1 A .
H H30 0.8638 0.5428 0.7592 0.052 Uiso calc R 1 . .
C C31 1.0297(10) 0.7869(8) 0.8786(8) 0.044(2) Uani d . 1 A .
C C32 1.0205(10) 0.8983(9) 0.8695(8) 0.048(3) Uani d . 1 . .
C C33 0.6272(10) 0.6715(8) 0.8114(8) 0.040(2) Uani d . 1 . .
C C34 0.6202(11) 0.6488(8) 0.9125(8) 0.047(3) Uani d . 1 A .
C C35 0.5280(12) 0.6764(10) 0.9452(10) 0.057(3) Uani d . 1 . .
C C36 0.5325(16) 0.6643(12) 1.0452(12) 0.077(4) Uani d . 1 A .
H H36 0.4726 0.6875 1.0663 0.093 Uiso calc R 1 . .
C C37 0.6264(16) 0.6175(11) 1.1134(10) 0.075(4) Uani d . 1 . .
H H37 0.6265 0.6046 1.1789 0.090 Uiso calc R 1 A .
C C38 0.7195(16) 0.5900(12) 1.0850(10) 0.080(4) Uani d . 1 A .
H H38 0.7865 0.5631 1.1333 0.095 Uiso calc R 1 . .
C C39 0.7147(14) 0.6022(10) 0.9849(9) 0.064(3) Uani d . 1 . .
H H39 0.7755 0.5789 0.9650 0.077 Uiso calc R 1 A .
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'
F F 0.0171 0.0103 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N4 Pb1 N3 . . 63.5(3) ?
N4 Pb1 N2 . . 79.2(3) ?
N3 Pb1 N2 . . 82.0(3) ?
N4 Pb1 O3 . . 84.9(3) ?
N3 Pb1 O3 . . 79.9(3) ?
N2 Pb1 O3 . . 159.9(3) ?
N4 Pb1 N1 . . 81.0(2) ?
N3 Pb1 N1 . . 133.9(3) ?
N2 Pb1 N1 . . 62.4(3) ?
O3 Pb1 N1 . . 127.2(3) ?
N4 Pb1 O2' . . 144.5(6) ?
N3 Pb1 O2' . . 82.9(6) ?
N2 Pb1 O2' . . 85.4(6) ?
O3 Pb1 O2' . . 100.9(6) ?
N1 Pb1 O2' . . 119.4(6) ?
N4 Pb1 O4 . . 71.7(3) ?
N3 Pb1 O4 . . 112.5(2) ?
N2 Pb1 O4 . . 135.2(2) ?
O3 Pb1 O4 . . 47.5(2) ?
N1 Pb1 O4 . . 79.8(2) ?
O2' Pb1 O4 . . 136.6(6) ?
N4 Pb1 O1 . . 131.7(4) ?
N3 Pb1 O1 . . 74.0(4) ?
N2 Pb1 O1 . . 73.0(4) ?
O3 Pb1 O1 . . 110.0(4) ?
N1 Pb1 O1 . . 117.3(4) ?
O2' Pb1 O1 . . 14.6(6) ?
O4 Pb1 O1 . . 150.7(4) ?
N4 Pb1 O2 . . 148.7(4) ?
N3 Pb1 O2 . . 121.6(4) ?
N2 Pb1 O2 . . 71.7(4) ?
O3 Pb1 O2 . . 126.0(4) ?
N1 Pb1 O2 . . 75.6(3) ?
O2' Pb1 O2 . . 44.9(6) ?
O4 Pb1 O2 . . 123.1(4) ?
O1 Pb1 O2 . . 48.9(5) ?
N4 Pb1 O1' . . 160.8(6) ?
N3 Pb1 O1' . . 119.0(6) ?
N2 Pb1 O1' . . 82.3(6) ?
O3 Pb1 O1' . . 114.3(6) ?
N1 Pb1 O1' . . 85.9(6) ?
O2' Pb1 O1' . . 37.3(7) ?
O4 Pb1 O1' . . 119.8(6) ?
O1 Pb1 O1' . . 45.0(6) ?
O2 Pb1 O1' . . 12.3(6) ?
C1 N1 C12 . . 117.9(9) ?
C1 N1 Pb1 . . 123.0(8) ?
C12 N1 Pb1 . . 118.4(6) ?
C10 N2 C11 . . 118.8(9) ?
C10 N2 Pb1 . . 120.9(7) ?
C11 N2 Pb1 . . 119.8(7) ?
C21 N3 C32 . . 118.8(9) ?
C21 N3 Pb1 . . 122.2(7) ?
C32 N3 Pb1 . . 118.8(6) ?
C30 N4 C31 . . 116.2(8) ?
C30 N4 Pb1 . . 122.4(6) ?
C31 N4 Pb1 . . 121.3(6) ?
C13 O1 Pb1 . . 94.8(9) ?
C13 O2 Pb1 . . 91.3(10) ?
C13 O1' Pb1 . . 91.0(17) ?
C13 O2' Pb1 . . 98.8(15) ?
C33 O3 Pb1 . . 96.9(6) ?
C33 O4 Pb1 . . 91.0(6) ?
H5A O5 H5B . . 105.4 ?
H6A O6 H6B . . 92.6 ?
H7A O7 H7B . . 121.0 ?
N1 C1 C2 . . 123.7(12) ?
N1 C1 H1 . . 118.1 ?
C2 C1 H1 . . 118.1 ?
C3 C2 C1 . . 119.2(12) ?
C3 C2 H2 . . 120.4 ?
C1 C2 H2 . . 120.4 ?
C2 C3 C4 . . 119.2(11) ?
C2 C3 H3 . . 120.4 ?
C4 C3 H3 . . 120.4 ?
C12 C4 C5 . . 119.9(11) ?
C12 C4 C3 . . 117.6(11) ?
C5 C4 C3 . . 122.5(11) ?
C6 C5 C4 . . 121.5(11) ?
C6 C5 H5 . . 119.3 ?
C4 C5 H5 . . 119.3 ?
C5 C6 C7 . . 121.1(11) ?
C5 C6 H6 . . 119.4 ?
C7 C6 H6 . . 119.4 ?
C8 C7 C11 . . 117.9(10) ?
C8 C7 C6 . . 122.6(11) ?
C11 C7 C6 . . 119.5(11) ?
C9 C8 C7 . . 119.9(12) ?
C9 C8 H8 . . 120.0 ?
C7 C8 H8 . . 120.0 ?
C10 C9 C8 . . 117.7(12) ?
C10 C9 H9 . . 121.1 ?
C8 C9 H9 . . 121.1 ?
N2 C10 C9 . . 123.6(11) ?
N2 C10 H10 . . 118.2 ?
C9 C10 H10 . . 118.2 ?
N2 C11 C7 . . 121.9(10) ?
N2 C11 C12 . . 119.4(9) ?
C7 C11 C12 . . 118.7(9) ?
N1 C12 C4 . . 122.4(10) ?
N1 C12 C11 . . 118.3(9) ?
C4 C12 C11 . . 119.3(10) ?
O1' C13 O2' . . 101(2) ?
O2' C13 O2 . . 116.8(18) ?
O1' C13 O1 . . 123.3(17) ?
O2 C13 O1 . . 124.4(14) ?
O1' C13 C14 . . 124.9(17) ?
O2' C13 C14 . . 125.0(16) ?
O2 C13 C14 . . 117.9(12) ?
O1 C13 C14 . . 111.5(12) ?
C19 C14 C15 . . 116.4(12) ?
C19 C14 C13 . . 120.6(10) ?
C15 C14 C13 . . 123.0(12) ?
F1 C15 C16 . . 116.5(14) ?
F1 C15 C14 . . 119.9(15) ?
C16 C15 C14 . . 123.6(14) ?
C16 C15 H15 . . 118.2 ?
C14 C15 H15 . . 118.2 ?
C15 C16 C17 . . 117.6(13) ?
C15 C16 H16 . . 121.2 ?
C17 C16 H16 . . 121.2 ?
C18 C17 C16 . . 120.7(14) ?
C18 C17 H17 . . 119.7 ?
C16 C17 H17 . . 119.7 ?
C17 C18 C19 . . 120.0(15) ?
C17 C18 H18 . . 120.0 ?
C19 C18 H18 . . 120.0 ?
F1' C19 C14 . . 119.0(15) ?
F1' C19 C18 . . 118.6(16) ?
C14 C19 C18 . . 121.8(13) ?
C14 C19 H19 . . 119.1 ?
C18 C19 H19 . . 119.1 ?
N3 C21 C22 . . 122.6(10) ?
N3 C21 H21 . . 118.7 ?
C22 C21 H21 . . 118.7 ?
C23 C22 C21 . . 118.1(11) ?
C23 C22 H22 . . 121.0 ?
C21 C22 H22 . . 121.0 ?
C22 C23 C24 . . 121.9(11) ?
C22 C23 H23 . . 119.1 ?
C24 C23 H23 . . 119.1 ?
C23 C24 C25 . . 124.2(11) ?
C23 C24 C32 . . 117.0(11) ?
C25 C24 C32 . . 118.8(11) ?
C26 C25 C24 . . 122.1(11) ?
C26 C25 H25 . . 118.9 ?
C24 C25 H25 . . 118.9 ?
C25 C26 C27 . . 121.4(10) ?
C25 C26 H26 . . 119.3 ?
C27 C26 H26 . . 119.3 ?
C31 C27 C28 . . 118.8(10) ?
C31 C27 C26 . . 118.0(10) ?
C28 C27 C26 . . 123.2(10) ?
C29 C28 C27 . . 119.6(9) ?
C29 C28 H28 . . 120.2 ?
C27 C28 H28 . . 120.2 ?
C28 C29 C30 . . 117.1(10) ?
C28 C29 H29 . . 121.5 ?
C30 C29 H29 . . 121.5 ?
N4 C30 C29 . . 126.1(10) ?
N4 C30 H30 . . 117.0 ?
C29 C30 H30 . . 117.0 ?
C27 C31 N4 . . 122.3(10) ?
C27 C31 C32 . . 121.0(9) ?
N4 C31 C32 . . 116.7(9) ?
N3 C32 C24 . . 121.6(10) ?
N3 C32 C31 . . 119.7(9) ?
C24 C32 C31 . . 118.7(10) ?
O3 C33 O4 . . 122.5(9) ?
O3 C33 C34 . . 118.6(9) ?
O4 C33 C34 . . 118.8(9) ?
C35 C34 C39 . . 116.1(11) ?
C35 C34 C33 . . 123.8(10) ?
C39 C34 C33 . . 119.9(10) ?
F2 C35 C36 . . 119.3(11) ?
F2 C35 C34 . . 118.3(11) ?
C36 C35 C34 . . 122.4(12) ?
C37 C36 C35 . . 119.4(12) ?
C37 C36 H36 . . 120.3 ?
C35 C36 H36 . . 120.3 ?
C38 C37 C36 . . 120.1(13) ?
C38 C37 H37 . . 120.0 ?
C36 C37 H37 . . 120.0 ?
C37 C38 C39 . . 120.3(13) ?
C37 C38 H38 . . 119.8 ?
C39 C38 H38 . . 119.8 ?
C38 C39 C34 . . 121.5(13) ?
C38 C39 H39 . . 119.3 ?
C34 C39 H39 . . 119.3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pb1 N1 . 2.675(9) y
Pb1 N2 . 2.644(8) y
Pb1 N3 . 2.622(9) y
Pb1 N4 . 2.566(8) y
Pb1 O1 . 2.788(16) y
Pb1 O1' . 2.95(3) y
Pb1 O2 . 2.880(18) y
Pb1 O2' . 2.77(3) y
Pb1 O3 . 2.670(8) y
Pb1 O4 . 2.777(9) y
N1 C1 . 1.326(14) ?
N1 C12 . 1.372(14) ?
N2 C10 . 1.321(14) ?
N2 C11 . 1.351(12) ?
N3 C21 . 1.317(13) ?
N3 C32 . 1.359(13) ?
N4 C30 . 1.310(12) ?
N4 C31 . 1.387(12) ?
O1 C13 . 1.340(19) ?
O2 C13 . 1.32(2) ?
O1' C13 . 1.16(3) ?
O2' C13 . 1.22(3) ?
O3 C33 . 1.237(12) ?
O4 C33 . 1.269(11) ?
O5 H5A . 0.85 ?
O5 H5B . 0.85 ?
O6 H6A . 0.85 ?
O6 H6B . 0.85 ?
O7 H7A . 0.85 ?
O7 H7B . 0.85 ?
F1 C15 . 1.289(19) ?
F1' C19 . 1.32(2) ?
F2 C35 . 1.326(13) ?
C1 C2 . 1.398(15) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.364(18) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.429(17) ?
C3 H3 . 0.9300 ?
C4 C12 . 1.401(14) ?
C4 C5 . 1.419(17) ?
C5 C6 . 1.311(18) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.445(15) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.389(17) ?
C7 C11 . 1.401(15) ?
C8 C9 . 1.389(17) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.387(17) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.442(15) ?
C13 C14 . 1.496(16) ?
C14 C19 . 1.368(17) ?
C14 C15 . 1.372(15) ?
C15 C16 . 1.37(2) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.38(2) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.35(2) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.37(2) ?
C18 H18 . 0.9300 ?
C19 H19 . 0.9300 ?
C21 C22 . 1.430(15) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.332(17) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.389(17) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.415(16) ?
C24 C32 . 1.423(15) ?
C25 C26 . 1.314(17) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.454(16) ?
C26 H26 . 0.9300 ?
C27 C31 . 1.383(14) ?
C27 C28 . 1.393(15) ?
C28 C29 . 1.385(16) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.388(14) ?
C29 H29 . 0.9300 ?
C30 H30 . 0.9300 ?
C31 C32 . 1.432(14) ?
C33 C34 . 1.475(14) ?
C34 C35 . 1.394(15) ?
C34 C39 . 1.402(16) ?
C35 C36 . 1.379(17) ?
C36 C37 . 1.376(19) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.37(2) ?
C37 H37 . 0.9300 ?
C38 C39 . 1.380(17) ?
C38 H38 . 0.9300 ?
C39 H39 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O5 H5A O1' . . 1_655 0.85 2.34 3.027(4) 138 yes
O5 H5A F1 . . 2_776 0.85 2.33 2.801(5) 116 yes
O5 H5A O2' . . 1_655 0.85 2.51 3.313(6) 158 yes
O5 H5B O2' . . 2_776 0.85 2.05 2.789(3) 146 yes
O5 H5B O1 . . 2_776 0.85 1.99 2.792(6) 158 yes
O6 H6A O4 . . 1_555 0.85 2.08 2.807(11) 143 yes
O6 H6B O2 . . 2_666 0.85 2.03 2.795(5) 149 yes
O6 H6B O1' . . 2_666 0.85 2.17 2.889(5) 143 yes
O7 H7A O5 . . 1_555 0.85 1.97 2.75(2) 152 yes
O7 H7B O6 . . 2_766 0.85 2.29 2.810(2) 120 yes
C8 H8 O5 . . 1_555 0.93 2.54 3.34(3) 145 yes
C16 H16 O3 . . 2_676 0.93 2.54 3.422(19) 158 yes
C21 H21 O1 . . 1_555 0.93 2.44 3.11(8) 127 yes
