#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:20:25 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223993 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/86/7048616.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_7048616
loop_
_publ_author_name
'Lu, Jian'
'Xin, Xue-Huan'
'Lin, Yang-Jie'
'Wang, Shuai-Hua'
'Xu, Jian-Gang'
'Zheng, Fa-Kun'
'Guo, Guo-Cong'
_publ_section_title
;
 Efficient X-ray scintillating lead(ii)-based MOFs derived from rigid
 luminescent naphthalene motifs.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1722
_journal_page_last               1731
_journal_paper_doi               10.1039/c8dt04587a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C24 H14 O9 Pb2, C3 H7 N O'
_chemical_formula_sum            'C27 H21 N O10 Pb2'
_chemical_formula_weight         933.83
_chemical_name_common            '[Pb2(2,6-ndc)2H2O]n, nDMF'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-12-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-12-13 deposited with the CCDC.
2018-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                102.099(18)
_cell_angle_beta                 93.567(14)
_cell_angle_gamma                109.763(12)
_cell_formula_units_Z            2
_cell_length_a                   8.2143(7)
_cell_length_b                   11.8601(11)
_cell_length_c                   14.6928(18)
_cell_measurement_reflns_used    4489
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1303.3(3)
_computing_cell_refinement
'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction
'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19770
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         3.050
_exptl_absorpt_coefficient_mu    12.962
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.23b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.209
_refine_diff_density_min         -1.816
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5375
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.857
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0199P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0572
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4027
_reflns_number_total             5375
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt04587a2.cif
_cod_data_source_block           SMOF-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7048615--7048618.cif.
;
_cod_database_code               7048616
_shelx_shelxl_version_number     2017/1
_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.
;
_exptl_absorpt_special_details   'Sphere (Rigaku CrystalClear)'
_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 C(H,H,H,H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H5-H27F_$1
 2.2 with sigma of 0.02
 O1W-H1WA = O1W-H1WB
 0.82 with sigma of 0.01
 H1WA-H1WB
 1.39 with sigma of 0.01
 N1-C27A \\sim N1-C27B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C27A) = Uanis(C27B)
4. Others
 Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(H26A)=Sof(C27B)=Sof(H27D)=Sof(H27E)=
 Sof(H27F)=1-FVAR(1)
 Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(H26)=Sof(C27A)=Sof(H27A)=Sof(H27B)=
 Sof(H27C)=FVAR(1)
5.a Me refined with riding coordinates:
 C25(H25D,H25E,H25F)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C9(H9), C11(H11), C12(H12), C15(H15), C16(H16),
 C18(H18), C21(H21), C22(H22), C24(H24), C26(H26), C26(H26A)
5.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C27A(H27A,H27B,H27C), C27B(H27D,H27E,H27F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.81046(3) 0.84003(2) 0.40800(2) 0.02096(7) Uani 1 1 d . . . .
Pb2 Pb 0.25462(3) 0.78194(2) 0.32234(2) 0.02359(7) Uani 1 1 d . . . .
O1 O 0.7925(5) 0.8868(4) 0.2619(3) 0.0294(10) Uani 1 1 d . . . .
O1W O 0.4409(6) 0.8468(6) 0.2112(3) 0.0557(15) Uani 1 1 d D . . .
H1WA H 0.398(8) 0.810(7) 0.156(2) 0.084 Uiso 1 1 d DR . . .
H1WB H 0.546(3) 0.862(7) 0.223(5) 0.084 Uiso 1 1 d DR . . .
O2 O 1.0703(5) 0.9450(3) 0.3180(3) 0.0247(9) Uani 1 1 d . . . .
O3 O 0.4956(5) 0.6853(3) 0.3483(4) 0.0365(12) Uani 1 1 d . . . .
O4 O 0.2190(6) 0.5695(4) 0.3202(4) 0.0441(13) Uani 1 1 d . . . .
O5 O 0.0774(6) 0.6873(4) 0.1784(3) 0.0373(11) Uani 1 1 d . . . .
O6 O -0.1105(5) 0.6642(4) 0.2824(3) 0.0331(10) Uani 1 1 d . . . .
O8 O 0.6058(5) -0.0441(3) 0.4149(3) 0.0281(10) Uani 1 1 d . . . .
O9 O 0.8818(6) 0.0728(3) 0.4603(3) 0.0363(11) Uani 1 1 d . . . .
O10 O -0.4021(8) 0.1910(7) -0.0259(4) 0.0787(19) Uani 1 1 d . . . .
C1 C 0.9533(8) 0.9316(5) 0.2541(5) 0.0257(14) Uani 1 1 d . . . .
C2 C 0.9989(8) 0.9659(5) 0.1638(4) 0.0278(14) Uani 1 1 d . . . .
C3 C 0.8707(8) 0.9367(6) 0.0896(5) 0.0307(15) Uani 1 1 d . . . .
H3 H 0.755074 0.894903 0.095493 0.037 Uiso 1 1 calc R . . .
C4 C 0.9107(8) 0.9690(6) 0.0041(5) 0.0331(15) Uani 1 1 d . . . .
C5 C 0.7829(9) 0.9430(7) -0.0725(5) 0.0439(18) Uani 1 1 d . . . .
H5 H 0.666212 0.903130 -0.067456 0.053 Uiso 1 1 calc DR . . .
C6 C 0.8247(8) 0.9746(6) -0.1550(5) 0.0350(15) Uani 1 1 d . . . .
H6 H 0.737110 0.956858 -0.204796 0.042 Uiso 1 1 calc R . . .
C7 C -0.0787(8) 0.6504(5) 0.1991(5) 0.0301(15) Uani 1 1 d . . . .
C8 C -0.2205(8) 0.5914(6) 0.1142(5) 0.0365(16) Uani 1 1 d . . . .
C9 C -0.3882(9) 0.5737(7) 0.1245(5) 0.0456(18) Uani 1 1 d . . . .
H9 H -0.417054 0.597818 0.183827 0.055 Uiso 1 1 calc R . . .
C10 C -0.5246(8) 0.5172(6) 0.0436(5) 0.0414(17) Uani 1 1 d . . . .
C11 C -0.6992(10) 0.4989(8) 0.0524(6) 0.066(3) Uani 1 1 d . . . .
H11 H -0.730108 0.524572 0.110840 0.079 Uiso 1 1 calc R . . .
C12 C -0.8234(10) 0.4438(8) -0.0240(6) 0.062(2) Uani 1 1 d . . . .
H12 H -0.940052 0.428922 -0.016960 0.074 Uiso 1 1 calc R . . .
C13 C 0.3751(8) 0.5834(5) 0.3435(4) 0.0263(14) Uani 1 1 d . . . .
C14 C 0.4164(8) 0.4767(5) 0.3651(4) 0.0240(13) Uani 1 1 d . . . .
C15 C 0.2752(7) 0.3658(5) 0.3614(4) 0.0251(13) Uani 1 1 d . . . .
H15 H 0.160651 0.361670 0.348844 0.030 Uiso 1 1 calc R . . .
C16 C 0.3076(7) 0.2646(5) 0.3764(4) 0.0234(13) Uani 1 1 d . . . .
H16 H 0.214516 0.192058 0.373772 0.028 Uiso 1 1 calc R . . .
C17 C 0.4807(7) 0.2691(5) 0.3956(4) 0.0225(13) Uani 1 1 d . . . .
C18 C 0.5190(8) 0.1649(5) 0.4076(4) 0.0240(13) Uani 1 1 d . . . .
H18 H 0.428052 0.090139 0.402115 0.029 Uiso 1 1 calc R . . .
C19 C 0.6874(7) 0.1726(5) 0.4271(4) 0.0200(12) Uani 1 1 d . . . .
C20 C 0.7258(7) 0.0599(5) 0.4352(4) 0.0184(12) Uani 1 1 d . . . .
C21 C 0.8272(8) 0.2856(5) 0.4358(5) 0.0293(14) Uani 1 1 d . . . .
H21 H 0.941638 0.291057 0.451285 0.035 Uiso 1 1 calc R . . .
C22 C 0.7948(7) 0.3870(5) 0.4216(5) 0.0287(14) Uani 1 1 d . . . .
H22 H 0.887708 0.460142 0.425223 0.034 Uiso 1 1 calc R . . .
C23 C 0.6206(7) 0.3813(5) 0.4012(4) 0.0223(13) Uani 1 1 d . . . .
C24 C 0.5835(7) 0.4835(5) 0.3839(4) 0.0238(13) Uani 1 1 d . . . .
H24 H 0.675041 0.556530 0.385480 0.029 Uiso 1 1 calc R . . .
N1 N -0.2133(10) 0.2535(7) 0.1079(5) 0.073(2) Uani 1 1 d D . . .
C25 C -0.0363(16) 0.2892(12) 0.1548(9) 0.124(5) Uani 1 1 d . . . .
H25A H -0.033774 0.235842 0.195330 0.187 Uiso 0.653(13) 1 calc GR P A 1
H25B H 0.002323 0.373134 0.191404 0.187 Uiso 0.653(13) 1 calc GR P A 1
H25C H 0.039809 0.282280 0.108597 0.187 Uiso 0.653(13) 1 calc GR P A 1
H25D H -0.035480 0.306851 0.221654 0.187 Uiso 0.347(13) 1 calc R P A 2
H25E H 0.005933 0.222883 0.135705 0.187 Uiso 0.347(13) 1 calc R P A 2
H25F H 0.037905 0.361522 0.137972 0.187 Uiso 0.347(13) 1 calc R P A 2
C26 C -0.2580(13) 0.2237(7) 0.0166(6) 0.061(2) Uani 1 1 d . . . .
H26 H -0.167814 0.228334 -0.019391 0.073 Uiso 0.653(13) 1 calc R P A 1
H26A H -0.167814 0.228334 -0.019391 0.073 Uiso 0.347(13) 1 calc R P A 2
C27A C -0.336(2) 0.2919(15) 0.1664(11) 0.100(5) Uani 0.653(13) 1 d D P A 1
H27A H -0.439497 0.281458 0.126590 0.150 Uiso 0.653(13) 1 calc GR P A 1
H27B H -0.280438 0.377116 0.199585 0.150 Uiso 0.653(13) 1 calc GR P A 1
H27C H -0.365898 0.241799 0.210717 0.150 Uiso 0.653(13) 1 calc GR P A 1
C27B C -0.324(4) 0.166(3) 0.1607(19) 0.100(5) Uani 0.347(13) 1 d D P A 2
H27D H -0.258341 0.175631 0.220014 0.150 Uiso 0.347(13) 1 calc GR P A 2
H27E H -0.356863 0.082447 0.124253 0.150 Uiso 0.347(13) 1 calc GR P A 2
H27F H -0.427440 0.184588 0.171474 0.150 Uiso 0.347(13) 1 calc DGR P A 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'
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 O2 51.61(13) . .
O1 Pb1 O3 84.65(15) . .
O1 Pb1 O8 74.52(14) . 1_565
O1 Pb1 O9 79.75(15) . 1_565
O1 Pb1 C1 25.86(16) . .
O2 Pb1 C1 25.77(15) . .
O3 Pb1 O2 132.09(14) . .
O3 Pb1 C1 108.48(17) . .
O8 Pb1 O2 108.31(12) 1_565 .
O8 Pb1 O3 70.88(12) 1_565 .
O8 Pb1 O9 51.40(13) 1_565 1_565
O8 Pb1 C1 92.04(15) 1_565 .
O9 Pb1 O2 73.39(13) 1_565 .
O9 Pb1 O3 122.28(13) 1_565 .
O9 Pb1 C1 75.74(15) 1_565 .
O1W Pb2 O3 77.95(17) . .
O1W Pb2 O4 108.6(2) . .
O4 Pb2 O3 50.68(13) . .
O5 Pb2 O1W 75.98(16) . .
O5 Pb2 O3 112.43(15) . .
O5 Pb2 O4 81.79(16) . .
C1 O1 Pb1 100.8(4) . .
Pb2 O1W H1WA 113(6) . .
Pb2 O1W H1WB 119(6) . .
H1WA O1W H1WB 115(2) . .
C1 O2 Pb1 85.8(3) . .
Pb1 O3 Pb2 116.26(13) . .
C13 O3 Pb1 151.2(4) . .
C13 O3 Pb2 88.9(3) . .
C13 O4 Pb2 99.4(3) . .
C7 O5 Pb2 104.5(4) . .
C20 O8 Pb1 94.1(3) . 1_545
C20 O9 Pb1 91.5(3) . 1_545
O1 C1 Pb1 53.4(3) . .
O1 C1 C2 117.7(6) . .
O2 C1 Pb1 68.4(3) . .
O2 C1 O1 121.7(5) . .
O2 C1 C2 120.6(5) . .
C2 C1 Pb1 170.3(4) . .
C3 C2 C1 120.3(5) . .
C3 C2 C6 120.1(5) . 2_775
C6 C2 C1 119.6(6) 2_775 .
C2 C3 H3 119.4 . .
C2 C3 C4 121.2(5) . .
C4 C3 H3 119.4 . .
C3 C4 C4 118.5(7) . 2_775
C5 C4 C3 122.8(6) . .
C5 C4 C4 118.6(7) . 2_775
C4 C5 H5 119.1 . .
C6 C5 C4 121.9(6) . .
C6 C5 H5 119.1 . .
C2 C6 H6 120.2 2_775 .
C5 C6 C2 119.6(6) . 2_775
C5 C6 H6 120.2 . .
O5 C7 C8 114.0(6) . .
O6 C7 O5 122.7(6) . .
O6 C7 C8 123.2(6) . .
C9 C8 C7 120.1(7) . .
C9 C8 C12 119.7(7) . 2_465
C12 C8 C7 120.1(6) 2_465 .
C8 C9 H9 119.8 . .
C8 C9 C10 120.4(7) . .
C10 C9 H9 119.8 . .
C10 C10 C9 117.8(8) 2_465 .
C10 C10 C11 120.7(9) 2_465 .
C11 C10 C9 121.5(7) . .
C10 C11 H11 120.0 . .
C12 C11 C10 120.1(8) . .
C12 C11 H11 120.0 . .
C8 C12 H12 119.4 2_465 .
C11 C12 C8 121.2(7) . 2_465
C11 C12 H12 119.4 . .
O3 C13 C14 120.7(5) . .
O4 C13 O3 120.3(5) . .
O4 C13 C14 119.0(5) . .
C15 C14 C13 118.1(5) . .
C24 C14 C13 121.5(5) . .
C24 C14 C15 120.3(5) . .
C14 C15 H15 120.0 . .
C16 C15 C14 119.9(5) . .
C16 C15 H15 120.0 . .
C15 C16 H16 119.6 . .
C15 C16 C17 120.9(5) . .
C17 C16 H16 119.6 . .
C16 C17 C18 122.3(5) . .
C16 C17 C23 118.7(5) . .
C23 C17 C18 119.0(5) . .
C17 C18 H18 119.6 . .
C19 C18 C17 120.9(5) . .
C19 C18 H18 119.6 . .
C18 C19 C20 120.1(5) . .
C18 C19 C21 120.3(5) . .
C21 C19 C20 119.6(5) . .
O8 C20 O9 121.6(5) . .
O8 C20 C19 120.3(5) . .
O9 C20 C19 118.1(5) . .
C19 C21 H21 119.9 . .
C22 C21 C19 120.3(5) . .
C22 C21 H21 119.9 . .
C21 C22 H22 119.7 . .
C21 C22 C23 120.5(5) . .
C23 C22 H22 119.7 . .
C17 C23 C22 119.0(5) . .
C24 C23 C17 119.3(5) . .
C24 C23 C22 121.7(5) . .
C14 C24 C23 120.9(5) . .
C14 C24 H24 119.5 . .
C23 C24 H24 119.5 . .
C25 N1 C27A 115.7(10) . .
C25 N1 C27B 104.2(15) . .
C26 N1 C25 124.5(9) . .
C26 N1 C27A 117.0(10) . .
C26 N1 C27B 116.1(13) . .
N1 C25 H25A 109.5 . .
N1 C25 H25B 109.5 . .
N1 C25 H25C 109.5 . .
N1 C25 H25D 109.5 . .
N1 C25 H25E 109.5 . .
N1 C25 H25F 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
H25D C25 H25E 109.5 . .
H25D C25 H25F 109.5 . .
H25E C25 H25F 109.5 . .
O10 C26 N1 127.4(9) . .
O10 C26 H26 116.3 . .
O10 C26 H26A 116.3 . .
N1 C26 H26 116.3 . .
N1 C26 H26A 116.3 . .
N1 C27A H27A 109.5 . .
N1 C27A H27B 109.5 . .
N1 C27A H27C 109.5 . .
H27A C27A H27B 109.5 . .
H27A C27A H27C 109.5 . .
H27B C27A H27C 109.5 . .
N1 C27B H27D 109.5 . .
N1 C27B H27E 109.5 . .
N1 C27B H27F 109.5 . .
H27D C27B H27E 109.5 . .
H27D C27B H27F 109.5 . .
H27E C27B H27F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O1 2.335(4) .
Pb1 O2 2.664(4) .
Pb1 O3 2.580(4) .
Pb1 O8 2.500(4) 1_565
Pb1 O9 2.553(4) 1_565
Pb1 C1 2.858(6) .
Pb2 O1W 2.376(5) .
Pb2 O3 2.646(4) .
Pb2 O4 2.429(4) .
Pb2 O5 2.318(4) .
O1 C1 1.269(7) .
O1W H1WA 0.823(10) .
O1W H1WB 0.823(10) .
O2 C1 1.246(7) .
O3 C13 1.262(7) .
O4 C13 1.252(7) .
O5 C7 1.286(7) .
O6 C7 1.256(8) .
O8 C20 1.253(6) .
O9 C20 1.259(7) .
O10 C26 1.199(10) .
C1 C2 1.499(8) .
C2 C3 1.367(9) .
C2 C6 1.409(8) 2_775
C3 H3 0.9300 .
C3 C4 1.415(8) .
C4 C4 1.427(12) 2_775
C4 C5 1.398(9) .
C5 H5 0.9300 .
C5 C6 1.372(9) .
C6 H6 0.9300 .
C7 C8 1.519(9) .
C8 C9 1.345(9) .
C8 C12 1.411(11) 2_465
C9 H9 0.9300 .
C9 C10 1.452(10) .
C10 C10 1.388(14) 2_465
C10 C11 1.394(10) .
C11 H11 0.9300 .
C11 C12 1.352(11) .
C12 H12 0.9300 .
C13 C14 1.504(7) .
C14 C15 1.417(7) .
C14 C24 1.355(8) .
C15 H15 0.9300 .
C15 C16 1.371(7) .
C16 H16 0.9300 .
C16 C17 1.413(8) .
C17 C18 1.417(7) .
C17 C23 1.416(7) .
C18 H18 0.9300 .
C18 C19 1.363(8) .
C19 C20 1.499(7) .
C19 C21 1.415(8) .
C21 H21 0.9300 .
C21 C22 1.370(8) .
C22 H22 0.9300 .
C22 C23 1.420(8) .
C23 C24 1.413(7) .
C24 H24 0.9300 .
N1 C25 1.451(13) .
N1 C26 1.308(11) .
N1 C27A 1.485(15) .
N1 C27B 1.52(2) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C25 H25D 0.9600 .
C25 H25E 0.9600 .
C25 H25F 0.9600 .
C26 H26 0.9300 .
C26 H26A 0.9300 .
C27A H27A 0.9600 .
C27A H27B 0.9600 .
C27A H27C 0.9600 .
C27B H27D 0.9600 .
C27B H27E 0.9600 .
C27B H27F 0.9600 .
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_4
Pb1 O1 C1 O2 -3.1(6) . .
Pb1 O1 C1 C2 175.7(4) . .
Pb1 O2 C1 O1 2.6(5) . .
Pb1 O2 C1 C2 -176.1(5) . .
Pb1 O3 C13 O4 160.2(6) . .
Pb1 O3 C13 C14 -20.2(12) . .
Pb1 O8 C20 O9 -12.7(6) 1_545 .
Pb1 O8 C20 C19 165.3(4) 1_545 .
Pb1 O9 C20 O8 12.4(6) 1_545 .
Pb1 O9 C20 C19 -165.7(4) 1_545 .
Pb2 O3 C13 O4 8.0(6) . .
Pb2 O3 C13 C14 -172.4(5) . .
Pb2 O4 C13 O3 -8.9(7) . .
Pb2 O4 C13 C14 171.5(5) . .
Pb2 O5 C7 O6 -2.3(6) . .
Pb2 O5 C7 C8 176.5(4) . .
O1 C1 C2 C3 -7.0(8) . .
O1 C1 C2 C6 174.7(5) . 2_775
O2 C1 C2 C3 171.7(6) . .
O2 C1 C2 C6 -6.5(8) . 2_775
O3 C13 C14 C15 178.0(6) . .
O3 C13 C14 C24 -4.6(9) . .
O4 C13 C14 C15 -2.3(9) . .
O4 C13 C14 C24 175.1(6) . .
O5 C7 C8 C9 -165.3(6) . .
O5 C7 C8 C12 14.0(9) . 2_465
O6 C7 C8 C9 13.4(9) . .
O6 C7 C8 C12 -167.2(6) . 2_465
C1 C2 C3 C4 179.6(6) . .
C2 C3 C4 C4 1.2(11) . 2_775
C2 C3 C4 C5 -178.6(7) . .
C3 C4 C5 C6 -179.7(7) . .
C4 C4 C5 C6 0.5(12) 2_775 .
C4 C5 C6 C2 0.5(11) . 2_775
C6 C2 C3 C4 -2.2(9) 2_775 .
C7 C8 C9 C10 -179.9(6) . .
C8 C9 C10 C10 -0.1(13) . 2_465
C8 C9 C10 C11 -179.4(7) . .
C9 C10 C11 C12 -178.7(8) . .
C10 C10 C11 C12 2.0(15) 2_465 .
C10 C11 C12 C8 -2.7(14) . 2_465
C12 C8 C9 C10 0.8(11) 2_465 .
C13 C14 C15 C16 177.0(5) . .
C13 C14 C24 C23 -178.0(5) . .
C14 C15 C16 C17 0.1(9) . .
C15 C14 C24 C23 -0.7(9) . .
C15 C16 C17 C18 -177.3(6) . .
C15 C16 C17 C23 1.3(9) . .
C16 C17 C18 C19 -179.3(6) . .
C16 C17 C23 C22 179.3(6) . .
C16 C17 C23 C24 -2.4(8) . .
C17 C18 C19 C20 -177.2(5) . .
C17 C18 C19 C21 0.1(9) . .
C17 C23 C24 C14 2.1(9) . .
C18 C17 C23 C22 -2.0(8) . .
C18 C17 C23 C24 176.3(5) . .
C18 C19 C20 O8 7.2(8) . .
C18 C19 C20 O9 -174.7(6) . .
C18 C19 C21 C22 -2.3(9) . .
C19 C21 C22 C23 2.3(9) . .
C20 C19 C21 C22 175.1(6) . .
C21 C19 C20 O8 -170.1(5) . .
C21 C19 C20 O9 8.0(8) . .
C21 C22 C23 C17 -0.2(9) . .
C21 C22 C23 C24 -178.4(6) . .
C22 C23 C24 C14 -179.7(6) . .
C23 C17 C18 C19 2.0(9) . .
C24 C14 C15 C16 -0.4(9) . .
C25 N1 C26 O10 178.3(10) . .
C27A N1 C26 O10 -22.0(15) . .
C27B N1 C26 O10 47(2) . .
