#------------------------------------------------------------------------------
#$Date: 2021-10-01 02:07:53 +0300 (Fri, 01 Oct 2021) $
#$Revision: 269412 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/84/7708485.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_7708485
loop_
_publ_author_name
'Xing, Tian'
'Prior, Timothy J.'
'Redshaw, Carl'
_publ_section_title
;
 Lead calix[n]arenes (n=4, 6, 8): Structures and ring opening
 homo-/co-polymerization capability for cyclic esters
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02790E
_journal_year                    2021
_chemical_formula_moiety
'C182 H223 Li2 N3 O17 Pb4, 2(C2 H3 N), 2.5[CH3CN]'
_chemical_formula_sum            'C186 H229 Li2 N5 O17 Pb4'
_chemical_formula_weight         3649.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_audit_update_record
;
2021-08-10 deposited with the CCDC.	2021-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                97.3001(15)
_cell_angle_beta                 100.2859(17)
_cell_angle_gamma                102.8843(16)
_cell_formula_units_Z            1
_cell_length_a                   13.7079(3)
_cell_length_b                   15.0694(2)
_cell_length_c                   22.7536(4)
_cell_measurement_reflns_used    14827
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      70.0290
_cell_measurement_theta_min      3.0130
_cell_volume                     4439.47(15)
_computing_cell_refinement       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  89.00   0.50    0.75    --    0.00  20.00-150.00  356
  2  ω    -84.00  94.00   0.50    3.00    --    5.00  39.00  60.00  356
  3  ω   -179.00  -1.00   0.50    3.00    --  -90.00  59.00   3.80  356
  4  ω   -179.00  -1.00   0.50    3.00    --  -90.00  59.00-108.33  356
  5  ω   -179.00  -1.00   0.50    3.00    --  -90.00  57.00 128.04  356
  6  ω   -179.00  -1.00   0.50    3.00    --  -90.00  20.00  60.00  356
  7  ω   -179.00  -5.00   0.50    3.00    --  -90.00  59.00  58.60  348
  8  ω   -150.00 -77.00   0.50    3.00    --  -90.00  55.00-178.78  146
  9  ω    -35.00  -9.00   0.50    3.00    --  -90.00  55.00-178.78   52
 10  ω   -178.00-103.00   0.50    3.00    --  -90.00  59.00 -54.23  150
 11  ω    -94.00 -68.00   0.50    3.00    --  -90.00  59.00 -54.23   52
 12  ω    -61.00 -26.00   0.50    3.00    --  -90.00  59.00 -54.23   70
 13  ω    -60.00 -28.00   0.50    3.00    --  -90.00  59.00-159.92   64
 14  ω   -137.00-112.00   0.50    3.00    --  -90.00  59.00  58.60   50
 15  ω   -178.00  -2.00   0.50    3.00    --  -90.00  10.00-150.00  352
 16  ω   -172.00 -94.00   0.50    3.00    --  -90.00  59.00  89.68  156
 17  ω    -84.00 -58.00   0.50    3.00    --  -90.00  59.00  89.68   52
 18  ω    -34.00  -8.00   0.50    3.00    --  -90.00  59.00  89.68   52
 19  ω   -178.00 -11.00   0.50    3.00    --  -90.00  49.00  30.00  334
 20  ω   -168.00-143.00   0.50    3.00    --  -90.00  59.00 145.68   50
 21  ω   -128.00-101.00   0.50    3.00    --  -90.00  59.00 145.68   54
 22  ω    -79.00 -53.00   0.50    3.00    --  -90.00  59.00 145.68   52
 23  ω   -165.00-110.00   0.50    3.00    --  -90.00  59.00  29.17  110
 24  ω   -173.00-148.00   0.50    3.00    --  -90.00  59.00 -17.95   50
 25  ω   -170.00-144.00   0.50    3.00    --  -90.00  10.00 -30.00   52
 26  ω   -178.00 -66.00   0.50    3.00    --  -90.00  59.00-159.92  224
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC12 κ goniometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0700326000
_diffrn_orient_matrix_UB_12      0.0650717000
_diffrn_orient_matrix_UB_13      0.0097795000
_diffrn_orient_matrix_UB_21      -0.0423328000
_diffrn_orient_matrix_UB_22      -0.0161786000
_diffrn_orient_matrix_UB_23      -0.0689693000
_diffrn_orient_matrix_UB_31      -0.0850424000
_diffrn_orient_matrix_UB_32      -0.0827365000
_diffrn_orient_matrix_UB_33      0.0055285000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            74814
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.367
_diffrn_reflns_theta_min         3.055
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    7.706
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       plate
_exptl_crystal_F_000             1850
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.897
_refine_diff_density_min         -2.420
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         16536
_refine_ls_number_restraints     902
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0795
_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)+(0.0068P)²+35.4697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1279
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14151
_reflns_number_total             16536
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02790e2.cif
_cod_data_source_block           1platon_sq
_cod_original_cell_volume        4439.47(14)
_cod_database_code               7708485
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C44 H52 O4 Pb'
_chemical_oxdiff_usercomment     Pb(4)
_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.
;
_cell_oxdiff_angle_alpha         97.3001(15)
_cell_oxdiff_angle_beta          100.2859(17)
_cell_oxdiff_angle_gamma         102.8843(16)
_cell_oxdiff_length_a            13.7079(3)
_cell_oxdiff_length_b            15.0694(2)
_cell_oxdiff_length_c            22.7536(4)
_cell_oxdiff_measurement_reflns_used 14827
_cell_oxdiff_volume              4439.47(14)
_reflns_odcompleteness_completeness 99.11
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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) groups
2. Restrained distances
 H8-O8
 0.85 with sigma of 0.02
 H8-O5
 1.85 with sigma of 0.02
 C7-C10 \\sim C7-C10A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(N2) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C103) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uiso(N1) = Uiso(O1W)
Uiso(C10A) = Uiso(C10)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C71B)=Sof(H71D)=Sof(H71E)=Sof(H71F)=Sof(C69B)=Sof(H69D)=Sof(H69E)=
 Sof(H69F)=Sof(C70B)=Sof(H70D)=Sof(H70E)=Sof(H70F)=1-FVAR(1)
 Sof(C69A)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C70A)=Sof(H70A)=Sof(H70B)=
 Sof(H70C)=Sof(C71A)=Sof(H71A)=Sof(H71B)=Sof(H71C)=FVAR(1)
 Uiso(C69A)=Uiso(C70A)=Uiso(C71A)=Uiso(C71B)=Uiso(C69B)=Uiso(C70B)=FVAR(2)
 Sof(C10A)=Sof(H10G)=Sof(H10H)=Sof(H10I)=1-FVAR(3)
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(3)
 Fixed Sof: N1(0.5) C96(0.5) H96A(0.5) H96B(0.5) H96C(0.5) C95(0.5) O1W(0.5)
 Fixed Uiso: H8(0.032)
6.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C22(H22A,H22B), C33(H33A,H33B), C44(H44A,H44B), C61(H61A,
 H61B), C72(H72A,H72B), C83(H83A,H83B), C94(H94A,H94B)
6.b Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C58(H58A,
 H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C69A(H69A,H69B,H69C),
 C70A(H70A,H70B,H70C), C71A(H71A,H71B,H71C), C71B(H71D,H71E,H71F), C69B(H69D,
 H69E,H69F), C70B(H70D,H70E,H70F), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C),
 C82(H82A,H82B,H82C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C93(H93A,H93B,
 H93C)
6.c Me refined as rotating group:
 C10(H10A,H10B,H10C), C10A(H10G,H10H,H10I)
6.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C14(H14), C16(H16), C25(H25), C27(H27), C36(H36), C38(H38),
 C53(H53), C55(H55), C64(H64), C66(H66), C75(H75), C77(H77), C86(H86), C88(H88)
6.e Tetrahedral OH refined with riding coordinates:
 O6(H6), O7(H7)
6.f Idealised Me refined as rotating group:
 C104(H10D,H10E,H10F), C106(H10J,H10K,H10L), C96(H96A,H96B,H96C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 58 electrons were 
found in a volume of 446Å³ in 4 voids per unit cell. 
This is consistent with the presence of 
2.5[CH3CN] per Asymmetric Unit 
which account for 58 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.715
_oxdiff_exptl_absorpt_empirical_full_min 0.670
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_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.48591(3) 0.78597(2) 0.65621(2) 0.02199(10) Uani 1 1 d . . . . .
Pb2 Pb 0.39866(3) 0.89017(2) 0.50371(2) 0.02102(10) Uani 1 1 d . . . . .
Li1 Li 0.3255(15) 0.5401(11) 0.6150(8) 0.042(4) Uani 1 1 d . . . . .
O1 O 0.3866(4) 0.8673(4) 0.6106(3) 0.0210(12) Uani 1 1 d . . . . .
O2 O 0.5281(4) 1.0089(4) 0.5608(3) 0.0232(13) Uani 1 1 d . . . . .
O3 O 0.5206(5) 0.8178(4) 0.4923(3) 0.0275(14) Uani 1 1 d . . . . .
O4 O 0.3627(5) 0.6646(4) 0.5994(3) 0.0301(15) Uani 1 1 d . . . . .
C1 C 0.3159(6) 0.9015(6) 0.6348(4) 0.0201(17) Uani 1 1 d . . . . .
C2 C 0.2204(6) 0.8424(6) 0.6351(4) 0.0220(18) Uani 1 1 d . . . . .
C3 C 0.1517(6) 0.8785(6) 0.6634(4) 0.026(2) Uani 1 1 d . . . . .
H3 H 0.087379 0.838830 0.663694 0.032 Uiso 1 1 calc R U . . .
C4 C 0.1739(7) 0.9702(6) 0.6911(5) 0.028(2) Uani 1 1 d . . . . .
C5 C 0.2662(7) 1.0272(6) 0.6872(4) 0.0255(19) Uani 1 1 d . . . . .
H5 H 0.281630 1.090755 0.704656 0.031 Uiso 1 1 calc R U . . .
C6 C 0.3367(6) 0.9960(6) 0.6592(4) 0.0192(17) Uani 1 1 d . . . . .
C7 C 0.0986(7) 1.0093(7) 0.7223(5) 0.039(2) Uani 1 1 d D . . . .
C8 C 0.1558(9) 1.0628(8) 0.7870(6) 0.057(3) Uani 1 1 d . . . . .
H8A H 0.182477 1.020417 0.810893 0.085 Uiso 1 1 calc R U . . .
H8B H 0.212727 1.113042 0.783573 0.085 Uiso 1 1 calc R U . . .
H8C H 0.108164 1.088655 0.806991 0.085 Uiso 1 1 calc R U . . .
C9 C 0.0118(8) 0.9340(8) 0.7329(6) 0.048(3) Uani 1 1 d . . . . .
H9A H 0.040001 0.885686 0.749193 0.072 Uiso 1 1 calc R U . . .
H9B H -0.023226 0.960864 0.761805 0.072 Uiso 1 1 calc R U . . .
H9C H -0.037055 0.907081 0.694334 0.072 Uiso 1 1 calc R U . . .
C10 C 0.0408(19) 1.056(2) 0.6770(12) 0.035(4) Uiso 0.50(4) 1 d D . P A 1
H10A H 0.089916 1.102950 0.663703 0.052 Uiso 0.50(4) 1 calc R U P A 1
H10B H -0.005038 1.085483 0.696427 0.052 Uiso 0.50(4) 1 calc R U P A 1
H10C H 0.000501 1.009684 0.641918 0.052 Uiso 0.50(4) 1 calc R U P A 1
C11 C 0.4336(6) 1.0661(6) 0.6545(4) 0.0204(18) Uani 1 1 d . . . . .
H11A H 0.424194 1.080353 0.612866 0.024 Uiso 1 1 calc R U . . .
H11B H 0.440789 1.123971 0.682682 0.024 Uiso 1 1 calc R U . . .
C12 C 0.5739(6) 1.0070(5) 0.6185(4) 0.0179(16) Uani 1 1 d . . . . .
C13 C 0.5319(6) 1.0367(5) 0.6681(4) 0.0175(16) Uani 1 1 d . . . . .
C14 C 0.5798(6) 1.0355(5) 0.7258(4) 0.0184(17) Uani 1 1 d . . . . .
H14 H 0.549789 1.054332 0.758314 0.022 Uiso 1 1 calc R U . . .
C15 C 0.6708(6) 1.0079(6) 0.7394(4) 0.0226(17) Uani 1 1 d . . . . .
C16 C 0.7097(6) 0.9779(6) 0.6899(4) 0.0222(17) Uani 1 1 d . . . . .
H16 H 0.772251 0.959770 0.697295 0.027 Uiso 1 1 calc R U . . .
C17 C 0.6610(6) 0.9735(5) 0.6304(4) 0.0157(16) Uani 1 1 d . U . . .
C18 C 0.7288(7) 1.0132(6) 0.8046(4) 0.0245(18) Uani 1 1 d . . . . .
C19 C 0.6667(8) 1.0358(8) 0.8513(4) 0.038(2) Uani 1 1 d . . . . .
H19A H 0.706330 1.038561 0.892138 0.058 Uiso 1 1 calc R U . . .
H19B H 0.651568 1.095754 0.847845 0.058 Uiso 1 1 calc R U . . .
H19C H 0.602481 0.987775 0.843856 0.058 Uiso 1 1 calc R U . . .
C20 C 0.8294(7) 1.0891(6) 0.8173(4) 0.031(2) Uani 1 1 d . . . . .
H20A H 0.870081 1.075450 0.787670 0.047 Uiso 1 1 calc R U . . .
H20B H 0.813918 1.148990 0.814179 0.047 Uiso 1 1 calc R U . . .
H20C H 0.868215 1.091316 0.858311 0.047 Uiso 1 1 calc R U . . .
C21 C 0.7553(7) 0.9187(6) 0.8118(4) 0.030(2) Uani 1 1 d . U . . .
H21A H 0.795176 0.903628 0.781951 0.045 Uiso 1 1 calc R U . . .
H21B H 0.795498 0.923350 0.852784 0.045 Uiso 1 1 calc R U . . .
H21C H 0.691784 0.869886 0.805180 0.045 Uiso 1 1 calc R U . . .
C22 C 0.7024(7) 0.9296(6) 0.5798(4) 0.0251(18) Uani 1 1 d . . . . .
H22A H 0.778228 0.948105 0.589845 0.030 Uiso 1 1 calc R U . . .
H22B H 0.678436 0.950597 0.541563 0.030 Uiso 1 1 calc R U . . .
C23 C 0.5697(7) 0.7762(6) 0.5332(4) 0.0263(19) Uani 1 1 d . . . . .
C24 C 0.6649(7) 0.8250(6) 0.5720(4) 0.0250(18) Uani 1 1 d . . . . .
C25 C 0.7205(6) 0.7779(6) 0.6083(4) 0.0238(18) Uani 1 1 d . . . . .
H25 H 0.785207 0.811172 0.632757 0.029 Uiso 1 1 calc R U . . .
C26 C 0.6864(6) 0.6855(6) 0.6107(4) 0.0240(18) Uani 1 1 d . . . . .
C27 C 0.5904(7) 0.6390(6) 0.5738(4) 0.029(2) Uani 1 1 d . . . . .
H27 H 0.563027 0.575959 0.575700 0.034 Uiso 1 1 calc R U . . .
C28 C 0.5333(7) 0.6820(6) 0.5343(4) 0.0245(19) Uani 1 1 d . . . . .
C29 C 0.7535(8) 0.6361(7) 0.6486(4) 0.034(2) Uani 1 1 d . . . . .
C30 C 0.6929(8) 0.5461(7) 0.6622(5) 0.044(3) Uani 1 1 d . . . . .
H30A H 0.739553 0.517479 0.686553 0.066 Uiso 1 1 calc R U . . .
H30B H 0.641596 0.559115 0.684760 0.066 Uiso 1 1 calc R U . . .
H30C H 0.658446 0.503936 0.624043 0.066 Uiso 1 1 calc R U . . .
C31 C 0.8074(7) 0.6981(6) 0.7101(4) 0.035(2) Uani 1 1 d . . . . .
H31A H 0.847499 0.756967 0.703385 0.053 Uiso 1 1 calc R U . . .
H31B H 0.755985 0.709601 0.732979 0.053 Uiso 1 1 calc R U . . .
H31C H 0.853088 0.667087 0.733180 0.053 Uiso 1 1 calc R U . . .
C32 C 0.8334(9) 0.6146(8) 0.6134(5) 0.053(3) Uani 1 1 d . . . . .
H32A H 0.872877 0.672094 0.604432 0.079 Uiso 1 1 calc R U . . .
H32B H 0.879694 0.585836 0.637960 0.079 Uiso 1 1 calc R U . . .
H32C H 0.798691 0.572207 0.575397 0.079 Uiso 1 1 calc R U . . .
C33 C 0.4341(7) 0.6253(6) 0.4926(4) 0.030(2) Uani 1 1 d . . . . .
H33A H 0.419118 0.562802 0.503436 0.036 Uiso 1 1 calc R U . . .
H33B H 0.445199 0.618135 0.450626 0.036 Uiso 1 1 calc R U . . .
C34 C 0.3085(7) 0.6806(6) 0.5473(4) 0.0239(18) Uani 1 1 d . . . . .
C35 C 0.3400(7) 0.6625(6) 0.4929(4) 0.0280(19) Uani 1 1 d . . . . .
C36 C 0.2820(7) 0.6737(6) 0.4392(4) 0.0245(18) Uani 1 1 d . . . . .
H36 H 0.303329 0.659441 0.402423 0.029 Uiso 1 1 calc R U . . .
C37 C 0.1928(7) 0.7052(5) 0.4372(4) 0.0230(17) Uani 1 1 d . . . . .
C38 C 0.1671(7) 0.7278(6) 0.4930(4) 0.0245(18) Uani 1 1 d . . . . .
H38 H 0.108873 0.752026 0.493331 0.029 Uiso 1 1 calc R U . . .
C39 C 0.2220(7) 0.7168(6) 0.5481(4) 0.0238(18) Uani 1 1 d . . . . .
C40 C 0.1334(7) 0.7194(6) 0.3766(4) 0.031(2) Uani 1 1 d . . . . .
C41 C 0.1876(8) 0.8105(7) 0.3610(5) 0.049(3) Uani 1 1 d . . . . .
H41A H 0.192598 0.861239 0.393843 0.073 Uiso 1 1 calc R U . . .
H41B H 0.256520 0.807884 0.356056 0.073 Uiso 1 1 calc R U . . .
H41C H 0.148490 0.820841 0.323183 0.073 Uiso 1 1 calc R U . . .
C42 C 0.1252(8) 0.6396(7) 0.3257(5) 0.040(2) Uani 1 1 d . . . . .
H42A H 0.090389 0.581289 0.336004 0.060 Uiso 1 1 calc R U . . .
H42B H 0.086021 0.649669 0.287775 0.060 Uiso 1 1 calc R U . . .
H42C H 0.194052 0.636711 0.320648 0.060 Uiso 1 1 calc R U . . .
C43 C 0.0231(8) 0.7241(7) 0.3800(5) 0.043(3) Uani 1 1 d . . . . .
H43A H -0.013656 0.666310 0.389980 0.065 Uiso 1 1 calc R U . . .
H43B H 0.025347 0.775939 0.411396 0.065 Uiso 1 1 calc R U . . .
H43C H -0.012459 0.733224 0.340697 0.065 Uiso 1 1 calc R U . . .
C44 C 0.1923(6) 0.7405(6) 0.6063(4) 0.0230(18) Uani 1 1 d . . . . .
H44A H 0.223915 0.706701 0.635772 0.028 Uiso 1 1 calc R U . . .
H44B H 0.117096 0.716955 0.599899 0.028 Uiso 1 1 calc R U . . .
O5 O 0.3537(5) 0.5595(4) 0.7060(3) 0.0342(15) Uani 1 1 d D . . . .
O6 O 0.1308(5) 0.5150(4) 0.6889(3) 0.0361(16) Uani 1 1 d . . . . .
H6 H 0.114888 0.470523 0.659833 0.054 Uiso 1 1 calc R U . . .
O7 O 0.2065(5) 0.6925(4) 0.7426(3) 0.0289(15) Uani 1 1 d . . . . .
H7 H 0.164612 0.641385 0.727607 0.043 Uiso 1 1 calc R U . . .
O8 O 0.3990(5) 0.7419(4) 0.7325(3) 0.0267(14) Uani 1 1 d D . . . .
C51 C 0.4061(8) 0.5116(7) 0.7429(4) 0.033(2) Uani 1 1 d . . . . .
C52 C 0.5065(8) 0.5506(7) 0.7733(5) 0.034(2) Uani 1 1 d . . . . .
C53 C 0.5605(8) 0.4950(7) 0.8043(5) 0.040(2) Uani 1 1 d . . . . .
H53 H 0.629751 0.520809 0.824868 0.047 Uiso 1 1 calc R U . . .
C54 C 0.5149(9) 0.4035(8) 0.8054(5) 0.043(2) Uani 1 1 d . . . . .
C55 C 0.4141(9) 0.3695(7) 0.7772(5) 0.044(3) Uani 1 1 d . . . . .
H55 H 0.381287 0.308190 0.780264 0.053 Uiso 1 1 calc R U . . .
C56 C 0.3567(8) 0.4190(7) 0.7445(5) 0.036(2) Uani 1 1 d . . . . .
C57 C 0.5806(11) 0.3455(9) 0.8374(6) 0.062(3) Uani 1 1 d . . . . .
C58 C 0.6649(12) 0.3340(12) 0.8025(8) 0.100(6) Uani 1 1 d . . . . .
H58A H 0.633152 0.302965 0.760739 0.150 Uiso 1 1 calc R U . . .
H58B H 0.708502 0.395006 0.802194 0.150 Uiso 1 1 calc R U . . .
H58C H 0.706495 0.296843 0.822450 0.150 Uiso 1 1 calc R U . . .
C59 C 0.6280(12) 0.3935(9) 0.9023(7) 0.079(4) Uani 1 1 d . . . . .
H59A H 0.670035 0.455355 0.902300 0.119 Uiso 1 1 calc R U . . .
H59B H 0.573646 0.398769 0.924179 0.119 Uiso 1 1 calc R U . . .
H59C H 0.671095 0.357395 0.922187 0.119 Uiso 1 1 calc R U . . .
C60 C 0.5155(11) 0.2490(8) 0.8389(6) 0.068(4) Uani 1 1 d . . . . .
H60A H 0.484054 0.216750 0.797385 0.102 Uiso 1 1 calc R U . . .
H60B H 0.559142 0.213702 0.859214 0.102 Uiso 1 1 calc R U . . .
H60C H 0.461693 0.255076 0.861206 0.102 Uiso 1 1 calc R U . . .
C61 C 0.2439(8) 0.3802(7) 0.7167(5) 0.038(2) Uani 1 1 d . . . . .
H61A H 0.227978 0.311853 0.709983 0.045 Uiso 1 1 calc R U . . .
H61B H 0.228164 0.399346 0.676754 0.045 Uiso 1 1 calc R U . . .
C62 C 0.1276(7) 0.4819(6) 0.7421(4) 0.0307(19) Uani 1 1 d . . . . .
C63 C 0.1767(8) 0.4130(7) 0.7568(5) 0.035(2) Uani 1 1 d . . . . .
C64 C 0.1645(8) 0.3768(7) 0.8082(5) 0.039(2) Uani 1 1 d . . . . .
H64 H 0.196039 0.328458 0.816966 0.047 Uiso 1 1 calc R U . . .
C65 C 0.1079(8) 0.4078(7) 0.8481(5) 0.039(2) Uani 1 1 d . . . . .
C66 C 0.0650(7) 0.4796(6) 0.8341(4) 0.032(2) Uani 1 1 d . . . . .
H66 H 0.028801 0.504411 0.861356 0.039 Uiso 1 1 calc R U . . .
C67 C 0.0730(7) 0.5168(6) 0.7816(4) 0.0303(19) Uani 1 1 d . . . . .
C68 C 0.0975(10) 0.3661(9) 0.9053(6) 0.055(3) Uani 1 1 d . . . . .
C69A C 0.2092(18) 0.3926(17) 0.9502(11) 0.062(3) Uiso 0.536(13) 1 d . U P B 1
H69A H 0.234026 0.459975 0.961174 0.093 Uiso 0.536(13) 1 calc R U P B 1
H69B H 0.204281 0.365925 0.987033 0.093 Uiso 0.536(13) 1 calc R U P B 1
H69C H 0.257104 0.367894 0.929754 0.093 Uiso 0.536(13) 1 calc R U P B 1
C70A C 0.062(2) 0.2650(18) 0.8897(12) 0.062(3) Uiso 0.536(13) 1 d . U P B 1
H70A H 0.106997 0.241439 0.865962 0.093 Uiso 0.536(13) 1 calc R U P B 1
H70B H 0.064415 0.238621 0.926945 0.093 Uiso 0.536(13) 1 calc R U P B 1
H70C H -0.008141 0.247540 0.865707 0.093 Uiso 0.536(13) 1 calc R U P B 1
C71A C 0.0336(19) 0.4082(18) 0.9416(12) 0.062(3) Uiso 0.536(13) 1 d . U P B 1
H71A H 0.060678 0.475494 0.950563 0.093 Uiso 0.536(13) 1 calc R U P B 1
H71B H -0.037236 0.392843 0.918357 0.093 Uiso 0.536(13) 1 calc R U P B 1
H71C H 0.035320 0.383924 0.979595 0.093 Uiso 0.536(13) 1 calc R U P B 1
C71B C -0.026(2) 0.346(2) 0.9078(13) 0.062(3) Uiso 0.464(13) 1 d . U P B 2
H71D H -0.067231 0.302810 0.871452 0.093 Uiso 0.464(13) 1 calc R U P B 2
H71E H -0.037164 0.319610 0.943970 0.093 Uiso 0.464(13) 1 calc R U P B 2
H71F H -0.047045 0.404448 0.909524 0.093 Uiso 0.464(13) 1 calc R U P B 2
C69B C 0.149(2) 0.430(2) 0.9603(13) 0.062(3) Uiso 0.464(13) 1 d . U P B 2
H69D H 0.134096 0.490032 0.957926 0.093 Uiso 0.464(13) 1 calc R U P B 2
H69E H 0.126144 0.406119 0.994917 0.093 Uiso 0.464(13) 1 calc R U P B 2
H69F H 0.223503 0.437186 0.965666 0.093 Uiso 0.464(13) 1 calc R U P B 2
C70B C 0.114(2) 0.269(2) 0.9022(14) 0.062(3) Uiso 0.464(13) 1 d . U P B 2
H70D H 0.075703 0.230701 0.863176 0.093 Uiso 0.464(13) 1 calc R U P B 2
H70E H 0.187146 0.271973 0.906015 0.093 Uiso 0.464(13) 1 calc R U P B 2
H70F H 0.089786 0.240907 0.935266 0.093 Uiso 0.464(13) 1 calc R U P B 2
C72 C 0.0223(7) 0.5942(6) 0.7680(4) 0.031(2) Uani 1 1 d . . . . .
H72A H 0.012807 0.595815 0.724053 0.038 Uiso 1 1 calc R U . . .
H72B H -0.046429 0.580114 0.777810 0.038 Uiso 1 1 calc R U . . .
C73 C 0.1744(7) 0.7350(6) 0.7901(4) 0.0248(18) Uani 1 1 d . . . . .
C74 C 0.0817(6) 0.6882(6) 0.8024(4) 0.0250(18) Uani 1 1 d . . . . .
C75 C 0.0456(7) 0.7328(7) 0.8491(4) 0.030(2) Uani 1 1 d . . . . .
H75 H -0.017806 0.703052 0.857599 0.036 Uiso 1 1 calc R U . . .
C76 C 0.0985(7) 0.8177(7) 0.8829(4) 0.031(2) Uani 1 1 d . . . . .
C77 C 0.1917(7) 0.8601(6) 0.8695(4) 0.0287(19) Uani 1 1 d . . . . .
H77 H 0.230334 0.917969 0.893072 0.034 Uiso 1 1 calc R U . . .
C78 C 0.2295(6) 0.8205(6) 0.8227(4) 0.0237(18) Uani 1 1 d . . . . .
C79 C 0.0573(8) 0.8672(7) 0.9331(5) 0.037(2) Uani 1 1 d . . . . .
C80 C 0.1349(9) 0.8823(8) 0.9938(5) 0.046(3) Uani 1 1 d . . . . .
H80A H 0.142902 0.822441 1.003390 0.069 Uiso 1 1 calc R U . . .
H80B H 0.201162 0.920149 0.990491 0.069 Uiso 1 1 calc R U . . .
H80C H 0.109865 0.914098 1.026101 0.069 Uiso 1 1 calc R U . . .
C81 C -0.0465(8) 0.8109(8) 0.9402(5) 0.049(3) Uani 1 1 d . . . . .
H81A H -0.039833 0.750729 0.949940 0.073 Uiso 1 1 calc R U . . .
H81B H -0.068969 0.844334 0.972925 0.073 Uiso 1 1 calc R U . . .
H81C H -0.097069 0.801594 0.902146 0.073 Uiso 1 1 calc R U . . .
C82 C 0.0445(8) 0.9599(7) 0.9180(5) 0.040(2) Uani 1 1 d . . . . .
H82A H 0.110256 0.996950 0.913299 0.060 Uiso 1 1 calc R U . . .
H82B H -0.006484 0.949834 0.880089 0.060 Uiso 1 1 calc R U . . .
H82C H 0.021616 0.992573 0.950868 0.060 Uiso 1 1 calc R U . . .
C83 C 0.3316(7) 0.8688(6) 0.8100(4) 0.0270(19) Uani 1 1 d . . . . .
H83A H 0.323871 0.866638 0.765661 0.032 Uiso 1 1 calc R U . . .
H83B H 0.349741 0.934528 0.829461 0.032 Uiso 1 1 calc R U . . .
C84 C 0.4487(6) 0.7639(6) 0.7918(4) 0.0243(18) Uani 1 1 d . . . . .
C85 C 0.4184(7) 0.8261(6) 0.8325(4) 0.0260(18) Uani 1 1 d . . . . .
C86 C 0.4664(7) 0.8444(6) 0.8932(4) 0.0272(19) Uani 1 1 d . . . . .
H86 H 0.445562 0.886228 0.920273 0.033 Uiso 1 1 calc R U . . .
C87 C 0.5438(7) 0.8041(7) 0.9165(4) 0.032(2) Uani 1 1 d . . . . .
C88 C 0.5705(7) 0.7430(7) 0.8752(4) 0.030(2) Uani 1 1 d . . . . .
H88 H 0.622108 0.714138 0.890692 0.036 Uiso 1 1 calc R U . . .
C89 C 0.5293(7) 0.7202(6) 0.8139(4) 0.0254(18) Uani 1 1 d . . . . .
C90 C 0.5958(8) 0.8228(8) 0.9838(5) 0.040(2) Uani 1 1 d . . . . .
C91 C 0.5610(11) 0.8940(9) 1.0208(5) 0.068(4) Uani 1 1 d . . . . .
H91A H 0.596620 0.903162 1.063264 0.101 Uiso 1 1 calc R U . . .
H91B H 0.576562 0.952480 1.005575 0.101 Uiso 1 1 calc R U . . .
H91C H 0.486964 0.873210 1.017667 0.101 Uiso 1 1 calc R U . . .
C92 C 0.7132(8) 0.8506(9) 0.9902(6) 0.061(3) Uani 1 1 d . . . . .
H92A H 0.734049 0.802781 0.965618 0.091 Uiso 1 1 calc R U . . .
H92B H 0.733097 0.909592 0.976303 0.091 Uiso 1 1 calc R U . . .
H92C H 0.746958 0.856964 1.032872 0.091 Uiso 1 1 calc R U . . .
C93 C 0.5717(9) 0.7314(8) 1.0088(5) 0.053(3) Uani 1 1 d . . . . .
H93A H 0.594296 0.684085 0.984811 0.080 Uiso 1 1 calc R U . . .
H93B H 0.607800 0.741395 1.051228 0.080 Uiso 1 1 calc R U . . .
H93C H 0.497760 0.710724 1.006024 0.080 Uiso 1 1 calc R U . . .
C94 C 0.5613(8) 0.6498(7) 0.7733(4) 0.031(2) Uani 1 1 d . . . . .
H94A H 0.635970 0.657375 0.786398 0.037 Uiso 1 1 calc R U . . .
H94B H 0.548014 0.662218 0.731266 0.037 Uiso 1 1 calc R U . . .
N2 N 0.3946(8) 0.4411(7) 0.5968(5) 0.062(3) Uani 1 1 d . U . . .
C103 C 0.4125(13) 0.3754(12) 0.6121(8) 0.087(4) Uani 1 1 d . U . . .
C104 C 0.4433(14) 0.2901(10) 0.6250(8) 0.092(5) Uani 1 1 d . U . . .
H10D H 0.381997 0.239248 0.619520 0.138 Uiso 1 1 calc R U . . .
H10E H 0.482359 0.300766 0.666874 0.138 Uiso 1 1 calc R U . . .
H10F H 0.485970 0.273995 0.597084 0.138 Uiso 1 1 calc R U . . .
N3 N 0.2458(13) 0.6830(12) 0.9684(7) 0.115(6) Uani 1 1 d . . . . .
C105 C 0.2796(12) 0.6503(11) 0.9299(7) 0.073(4) Uani 1 1 d . . . . .
C106 C 0.3236(8) 0.6072(8) 0.8840(6) 0.050(3) Uani 1 1 d . . . . .
H10J H 0.373935 0.654585 0.871897 0.075 Uiso 1 1 calc R U . . .
H10K H 0.269212 0.575744 0.848564 0.075 Uiso 1 1 calc R U . . .
H10L H 0.357356 0.562042 0.900471 0.075 Uiso 1 1 calc R U . . .
H8 H 0.380(7) 0.6848(11) 0.733(3) 0.032 Uiso 1 1 d D U . . .
N1 N 0.1764(17) 0.4890(15) 0.5632(10) 0.046(3) Uiso 0.5 1 d . . P C -2
C96 C -0.006(3) 0.503(3) 0.5145(13) 0.068(8) Uiso 0.5 1 d . . P C -2
H96A H -0.022384 0.497734 0.470274 0.102 Uiso 0.5 1 calc R U P C -2
H96B H -0.006976 0.564967 0.533408 0.102 Uiso 0.5 1 calc R U P C -2
H96C H -0.056730 0.456583 0.526980 0.102 Uiso 0.5 1 calc R U P C -2
C95 C 0.1008(19) 0.4875(17) 0.5346(12) 0.054(6) Uiso 0.5 1 d . . P C -2
O1W O 0.1898(13) 0.4755(12) 0.5824(8) 0.046(3) Uiso 0.5 1 d . . P C 2
C10A C 0.067(2) 1.0891(17) 0.6971(13) 0.035(4) Uiso 0.50(4) 1 d D . P A 2
H10G H 0.128717 1.137784 0.698108 0.052 Uiso 0.50(4) 1 calc R U P A 2
H10H H 0.024300 1.113575 0.721695 0.052 Uiso 0.50(4) 1 calc R U P A 2
H10I H 0.028818 1.067681 0.655152 0.052 Uiso 0.50(4) 1 calc R U 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 0.0181 0.0091 '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'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.0753 8.5060 '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
O1 Pb1 O4 82.7(2) . . ?
O1 Pb1 O8 101.3(2) . . ?
O4 Pb1 O8 81.5(2) . . ?
O2 Pb2 O1 146.95(19) 2_676 . ?
O2 Pb2 O1 77.74(19) . . ?
O2 Pb2 O2 69.9(2) . 2_676 ?
O3 Pb2 O1 98.7(2) . . ?
O3 Pb2 O2 85.7(2) . 2_676 ?
O3 Pb2 O2 85.8(2) . . ?
O4 Li1 O5 102.4(8) . . ?
O4 Li1 N2 126.5(11) . . ?
O4 Li1 N1 102.9(10) . . ?
O5 Li1 N1 121.2(12) . . ?
N2 Li1 O5 101.2(9) . . ?
N2 Li1 N1 104.5(10) . . ?
O1W Li1 O4 115.4(11) . . ?
O1W Li1 O5 110.5(11) . . ?
O1W Li1 N2 99.7(10) . . ?
O1W Li1 N1 13.9(8) . . ?
Pb1 O1 Pb2 117.9(2) . . ?
C1 O1 Pb1 124.8(5) . . ?
C1 O1 Pb2 117.1(5) . . ?
Pb2 O2 Pb2 110.1(2) . 2_676 ?
C12 O2 Pb2 124.8(5) . 2_676 ?
C12 O2 Pb2 122.7(5) . . ?
C23 O3 Pb2 127.5(5) . . ?
Li1 O4 Pb1 128.0(6) . . ?
C34 O4 Pb1 116.4(5) . . ?
C34 O4 Li1 115.6(8) . . ?
O1 C1 C2 120.2(7) . . ?
O1 C1 C6 120.5(7) . . ?
C6 C1 C2 119.3(8) . . ?
C1 C2 C44 121.2(8) . . ?
C3 C2 C1 118.7(8) . . ?
C3 C2 C44 120.1(8) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.4(8) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 C5 117.2(8) . . ?
C3 C4 C7 122.2(8) . . ?
C5 C4 C7 120.5(8) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 C4 123.1(9) . . ?
C6 C5 H5 118.4 . . ?
C1 C6 C11 122.3(7) . . ?
C5 C6 C1 119.0(8) . . ?
C5 C6 C11 118.8(7) . . ?
C4 C7 C8 109.1(8) . . ?
C9 C7 C4 112.8(8) . . ?
C9 C7 C8 105.1(9) . . ?
C10 C7 C4 107.2(12) . . ?
C10 C7 C8 120.9(15) . . ?
C10 C7 C9 101.7(13) . . ?
C10A C7 C4 114.5(11) . . ?
C10A C7 C8 97.7(15) . . ?
C10A C7 C9 115.9(12) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 108.3 . . ?
C6 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C13 C11 C6 116.0(7) . . ?
C13 C11 H11A 108.3 . . ?
C13 C11 H11B 108.3 . . ?
O2 C12 C13 120.5(7) . . ?
O2 C12 C17 120.9(8) . . ?
C17 C12 C13 118.6(8) . . ?
C12 C13 C11 118.2(7) . . ?
C14 C13 C11 122.1(8) . . ?
C14 C13 C12 119.7(8) . . ?
C13 C14 H14 118.5 . . ?
C13 C14 C15 123.0(8) . . ?
C15 C14 H14 118.5 . . ?
C14 C15 C16 116.2(8) . . ?
C14 C15 C18 123.0(8) . . ?
C16 C15 C18 120.8(8) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 C15 122.7(8) . . ?
C17 C16 H16 118.6 . . ?
C12 C17 C22 121.7(7) . . ?
C16 C17 C12 119.6(8) . . ?
C16 C17 C22 118.7(7) . . ?
C15 C18 C20 108.9(7) . . ?
C15 C18 C21 109.7(7) . . ?
C19 C18 C15 112.1(7) . . ?
C19 C18 C20 108.6(8) . . ?
C19 C18 C21 109.0(8) . . ?
C20 C18 C21 108.6(7) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.9 . . ?
C17 C22 H22B 109.9 . . ?
C17 C22 C24 108.8(7) . . ?
H22A C22 H22B 108.3 . . ?
C24 C22 H22A 109.9 . . ?
C24 C22 H22B 109.9 . . ?
O3 C23 C24 120.3(8) . . ?
O3 C23 C28 120.8(8) . . ?
C28 C23 C24 118.6(8) . . ?
C23 C24 C22 121.5(8) . . ?
C25 C24 C22 118.7(8) . . ?
C25 C24 C23 119.5(8) . . ?
C24 C25 H25 118.3 . . ?
C26 C25 C24 123.3(8) . . ?
C26 C25 H25 118.3 . . ?
C25 C26 C27 116.4(8) . . ?
C25 C26 C29 121.0(8) . . ?
C27 C26 C29 122.5(8) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 C26 122.6(9) . . ?
C28 C27 H27 118.7 . . ?
C23 C28 C27 119.5(8) . . ?
C23 C28 C33 121.1(8) . . ?
C27 C28 C33 119.3(8) . . ?
C26 C29 C31 110.2(7) . . ?
C26 C29 C32 108.1(8) . . ?
C30 C29 C26 112.9(8) . . ?
C30 C29 C31 106.8(8) . . ?
C30 C29 C32 108.8(8) . . ?
C32 C29 C31 109.9(9) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 108.0 . . ?
C28 C33 H33B 108.0 . . ?
C28 C33 C35 117.0(8) . . ?
H33A C33 H33B 107.3 . . ?
C35 C33 H33A 108.0 . . ?
C35 C33 H33B 108.0 . . ?
O4 C34 C35 119.4(8) . . ?
O4 C34 C39 120.6(8) . . ?
C35 C34 C39 120.0(8) . . ?
C34 C35 C33 119.7(8) . . ?
C36 C35 C33 120.5(9) . . ?
C36 C35 C34 119.7(8) . . ?
C35 C36 H36 118.8 . . ?
C35 C36 C37 122.4(9) . . ?
C37 C36 H36 118.8 . . ?
C36 C37 C40 120.2(8) . . ?
C38 C37 C36 116.1(8) . . ?
C38 C37 C40 123.6(8) . . ?
C37 C38 H38 118.1 . . ?
C39 C38 C37 123.7(8) . . ?
C39 C38 H38 118.1 . . ?
C34 C39 C44 119.7(8) . . ?
C38 C39 C34 117.9(9) . . ?
C38 C39 C44 122.4(8) . . ?
C37 C40 C43 111.7(8) . . ?
C41 C40 C37 109.3(7) . . ?
C41 C40 C42 109.9(9) . . ?
C41 C40 C43 107.7(8) . . ?
C42 C40 C37 111.1(7) . . ?
C42 C40 C43 107.2(8) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C2 C44 H44A 107.9 . . ?
C2 C44 H44B 107.9 . . ?
C39 C44 C2 117.5(7) . . ?
C39 C44 H44A 107.9 . . ?
C39 C44 H44B 107.9 . . ?
H44A C44 H44B 107.2 . . ?
C51 O5 Li1 126.6(8) . . ?
C62 O6 H6 109.5 . . ?
C73 O7 H7 109.5 . . ?
Pb1 O8 H8 117(4) . . ?
C84 O8 Pb1 120.2(5) . . ?
C84 O8 H8 95(5) . . ?
O5 C51 C52 120.7(9) . . ?
O5 C51 C56 117.9(9) . . ?
C52 C51 C56 121.2(9) . . ?
C51 C52 C53 118.5(10) . . ?
C51 C52 C94 122.6(9) . . ?
C53 C52 C94 118.8(9) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 C52 121.5(10) . . ?
C54 C53 H53 119.2 . . ?
C53 C54 C57 118.5(11) . . ?
C55 C54 C53 117.7(10) . . ?
C55 C54 C57 123.7(11) . . ?
C54 C55 H55 118.0 . . ?
C54 C55 C56 124.1(10) . . ?
C56 C55 H55 118.0 . . ?
C51 C56 C61 120.7(9) . . ?
C55 C56 C51 116.8(10) . . ?
C55 C56 C61 122.2(10) . . ?
C58 C57 C54 109.1(10) . . ?
C59 C57 C54 109.6(11) . . ?
C59 C57 C58 110.4(13) . . ?
C59 C57 C60 108.1(11) . . ?
C60 C57 C54 111.2(11) . . ?
C60 C57 C58 108.4(12) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C56 C61 H61A 109.2 . . ?
C56 C61 H61B 109.2 . . ?
C56 C61 C63 112.1(9) . . ?
H61A C61 H61B 107.9 . . ?
C63 C61 H61A 109.2 . . ?
C63 C61 H61B 109.2 . . ?
O6 C62 C63 121.3(9) . . ?
O6 C62 C67 118.9(9) . . ?
C67 C62 C63 119.8(9) . . ?
C62 C63 C61 120.2(9) . . ?
C64 C63 C61 120.7(9) . . ?
C64 C63 C62 119.1(10) . . ?
C63 C64 H64 118.5 . . ?
C63 C64 C65 122.9(10) . . ?
C65 C64 H64 118.5 . . ?
C64 C65 C68 121.1(10) . . ?
C66 C65 C64 116.5(10) . . ?
C66 C65 C68 122.3(10) . . ?
C65 C66 H66 118.8 . . ?
C65 C66 C67 122.5(10) . . ?
C67 C66 H66 118.8 . . ?
C62 C67 C72 120.9(9) . . ?
C66 C67 C62 119.0(9) . . ?
C66 C67 C72 120.1(9) . . ?
C65 C68 C69A 108.2(13) . . ?
C65 C68 C71B 106.1(13) . . ?
C70A C68 C65 110.2(14) . . ?
C70A C68 C69A 108.3(16) . . ?
C70A C68 C71A 113.2(17) . . ?
C71A C68 C65 112.8(13) . . ?
C71A C68 C69A 103.7(15) . . ?
C69B C68 C65 113.0(15) . . ?
C69B C68 C71B 104.5(17) . . ?
C69B C68 C70B 115.7(19) . . ?
C70B C68 C65 114.3(15) . . ?
C70B C68 C71B 101.4(17) . . ?
C68 C69A H69A 109.5 . . ?
C68 C69A H69B 109.5 . . ?
C68 C69A H69C 109.5 . . ?
H69A C69A H69B 109.5 . . ?
H69A C69A H69C 109.5 . . ?
H69B C69A H69C 109.5 . . ?
C68 C70A H70A 109.5 . . ?
C68 C70A H70B 109.5 . . ?
C68 C70A H70C 109.5 . . ?
H70A C70A H70B 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
C68 C71A H71A 109.5 . . ?
C68 C71A H71B 109.5 . . ?
C68 C71A H71C 109.5 . . ?
H71A C71A H71B 109.5 . . ?
H71A C71A H71C 109.5 . . ?
H71B C71A H71C 109.5 . . ?
C68 C71B H71D 109.5 . . ?
C68 C71B H71E 109.5 . . ?
C68 C71B H71F 109.5 . . ?
H71D C71B H71E 109.5 . . ?
H71D C71B H71F 109.5 . . ?
H71E C71B H71F 109.5 . . ?
C68 C69B H69D 109.5 . . ?
C68 C69B H69E 109.5 . . ?
C68 C69B H69F 109.5 . . ?
H69D C69B H69E 109.5 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 109.5 . . ?
C68 C70B H70D 109.5 . . ?
C68 C70B H70E 109.5 . . ?
C68 C70B H70F 109.5 . . ?
H70D C70B H70E 109.5 . . ?
H70D C70B H70F 109.5 . . ?
H70E C70B H70F 109.5 . . ?
C67 C72 H72A 108.7 . . ?
C67 C72 H72B 108.7 . . ?
H72A C72 H72B 107.6 . . ?
C74 C72 C67 114.1(7) . . ?
C74 C72 H72A 108.7 . . ?
C74 C72 H72B 108.7 . . ?
O7 C73 C74 116.6(8) . . ?
O7 C73 C78 121.4(8) . . ?
C78 C73 C74 122.0(9) . . ?
C73 C74 C72 122.4(8) . . ?
C73 C74 C75 117.2(8) . . ?
C75 C74 C72 120.5(8) . . ?
C74 C75 H75 118.7 . . ?
C76 C75 C74 122.7(9) . . ?
C76 C75 H75 118.7 . . ?
C75 C76 C77 117.5(9) . . ?
C75 C76 C79 122.4(9) . . ?
C77 C76 C79 120.1(9) . . ?
C76 C77 H77 118.9 . . ?
C78 C77 C76 122.2(9) . . ?
C78 C77 H77 118.9 . . ?
C73 C78 C77 118.3(9) . . ?
C73 C78 C83 121.1(8) . . ?
C77 C78 C83 120.5(8) . . ?
C80 C79 C76 108.6(8) . . ?
C81 C79 C76 112.3(9) . . ?
C81 C79 C80 108.4(9) . . ?
C82 C79 C76 109.5(8) . . ?
C82 C79 C80 109.7(9) . . ?
C82 C79 C81 108.2(9) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C78 C83 H83A 108.9 . . ?
C78 C83 H83B 108.9 . . ?
H83A C83 H83B 107.7 . . ?
C85 C83 C78 113.5(7) . . ?
C85 C83 H83A 108.9 . . ?
C85 C83 H83B 108.9 . . ?
O8 C84 C85 119.7(8) . . ?
O8 C84 C89 120.2(8) . . ?
C85 C84 C89 120.1(8) . . ?
C84 C85 C83 120.0(8) . . ?
C86 C85 C83 120.9(8) . . ?
C86 C85 C84 119.0(8) . . ?
C85 C86 H86 118.5 . . ?
C85 C86 C87 123.0(9) . . ?
C87 C86 H86 118.5 . . ?
C86 C87 C90 123.2(9) . . ?
C88 C87 C86 116.1(9) . . ?
C88 C87 C90 120.7(9) . . ?
C87 C88 H88 116.9 . . ?
C89 C88 C87 126.3(9) . . ?
C89 C88 H88 116.9 . . ?
C84 C89 C94 122.5(8) . . ?
C88 C89 C84 115.5(9) . . ?
C88 C89 C94 121.9(8) . . ?
C87 C90 C92 109.2(9) . . ?
C87 C90 C93 108.5(9) . . ?
C91 C90 C87 113.0(9) . . ?
C91 C90 C92 111.1(10) . . ?
C91 C90 C93 108.8(10) . . ?
C92 C90 C93 106.0(9) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C52 C94 H94A 108.8 . . ?
C52 C94 H94B 108.8 . . ?
C89 C94 C52 113.9(7) . . ?
C89 C94 H94A 108.8 . . ?
C89 C94 H94B 108.8 . . ?
H94A C94 H94B 107.7 . . ?
C103 N2 Li1 143.4(13) . . ?
N2 C103 C104 172.1(18) . . ?
C103 C104 H10D 109.5 . . ?
C103 C104 H10E 109.5 . . ?
C103 C104 H10F 109.5 . . ?
H10D C104 H10E 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
N3 C105 C106 177.3(16) . . ?
C105 C106 H10J 109.5 . . ?
C105 C106 H10K 109.5 . . ?
C105 C106 H10L 109.5 . . ?
H10J C106 H10K 109.5 . . ?
H10J C106 H10L 109.5 . . ?
H10K C106 H10L 109.5 . . ?
C95 N1 Li1 160(2) . . ?
O1W N1 Li1 58(4) . . ?
O1W N1 C95 137(5) . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
N1 C95 C96 161(3) . . ?
N1 C95 O1W 13.5(16) . . ?
C96 C95 O1W 153(2) . . ?
N1 O1W Li1 108(4) . . ?
N1 O1W C95 30(4) . . ?
C95 O1W Li1 136.0(15) . . ?
C7 C10A H10G 109.5 . . ?
C7 C10A H10H 109.5 . . ?
C7 C10A H10I 109.5 . . ?
H10G C10A H10H 109.5 . . ?
H10G C10A H10I 109.5 . . ?
H10H C10A H10I 109.5 . . ?
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
Pb1 O1 2.235(5) . ?
Pb1 O4 2.260(6) . ?
Pb1 O8 2.357(6) . ?
Pb2 O1 2.528(6) . ?
Pb2 O2 2.283(6) . ?
Pb2 O2 2.427(6) 2_676 ?
Pb2 O3 2.225(6) . ?
Li1 O4 1.928(17) . ?
Li1 O5 2.009(19) . ?
Li1 N2 1.98(2) . ?
Li1 N1 2.09(3) . ?
Li1 O1W 1.86(3) . ?
O1 C1 1.360(10) . ?
O2 C12 1.357(9) . ?
O3 C23 1.351(10) . ?
O4 C34 1.362(10) . ?
C1 C2 1.412(11) . ?
C1 C6 1.408(11) . ?
C2 C3 1.399(12) . ?
C2 C44 1.524(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(12) . ?
C4 C5 1.386(12) . ?
C4 C7 1.532(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(12) . ?
C6 C11 1.532(11) . ?
C7 C8 1.560(16) . ?
C7 C9 1.526(14) . ?
C7 C10 1.525(17) . ?
C7 C10A 1.508(17) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C13 1.503(11) . ?
C12 C13 1.420(11) . ?
C12 C17 1.394(11) . ?
C13 C14 1.364(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.397(11) . ?
C15 C16 1.398(12) . ?
C15 C18 1.536(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(11) . ?
C17 C22 1.515(12) . ?
C18 C19 1.526(13) . ?
C18 C20 1.538(12) . ?
C18 C21 1.567(12) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C24 1.520(12) . ?
C23 C24 1.421(12) . ?
C23 C28 1.400(12) . ?
C24 C25 1.390(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(12) . ?
C26 C27 1.405(12) . ?
C26 C29 1.526(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.401(12) . ?
C28 C33 1.514(12) . ?
C29 C30 1.523(14) . ?
C29 C31 1.539(13) . ?
C29 C32 1.533(14) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C35 1.517(12) . ?
C34 C35 1.396(13) . ?
C34 C39 1.413(12) . ?
C35 C36 1.386(12) . ?
C36 H36 0.9500 . ?
C36 C37 1.402(12) . ?
C37 C38 1.399(12) . ?
C37 C40 1.535(12) . ?
C38 H38 0.9500 . ?
C38 C39 1.391(12) . ?
C39 C44 1.478(12) . ?
C40 C41 1.525(13) . ?
C40 C42 1.530(13) . ?
C40 C43 1.545(13) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O5 C51 1.382(11) . ?
O6 H6 0.8400 . ?
O6 C62 1.371(11) . ?
O7 H7 0.8400 . ?
O7 C73 1.376(10) . ?
O8 C84 1.360(11) . ?
O8 H8 0.843(19) . ?
C51 C52 1.383(14) . ?
C51 C56 1.416(13) . ?
C52 C53 1.410(12) . ?
C52 C94 1.516(13) . ?
C53 H53 0.9500 . ?
C53 C54 1.387(15) . ?
C54 C55 1.366(16) . ?
C54 C57 1.544(14) . ?
C55 H55 0.9500 . ?
C55 C56 1.387(14) . ?
C56 C61 1.511(14) . ?
C57 C58 1.541(18) . ?
C57 C59 1.517(19) . ?
C57 C60 1.535(17) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C63 1.521(14) . ?
C62 C63 1.400(13) . ?
C62 C67 1.394(13) . ?
C63 C64 1.373(14) . ?
C64 H64 0.9500 . ?
C64 C65 1.398(15) . ?
C65 C66 1.387(13) . ?
C65 C68 1.529(15) . ?
C66 H66 0.9500 . ?
C66 C67 1.394(13) . ?
C67 C72 1.521(13) . ?
C68 C69A 1.62(3) . ?
C68 C70A 1.47(3) . ?
C68 C71A 1.49(3) . ?
C68 C71B 1.67(3) . ?
C68 C69B 1.44(3) . ?
C68 C70B 1.53(3) . ?
C69A H69A 0.9800 . ?
C69A H69B 0.9800 . ?
C69A H69C 0.9800 . ?
C70A H70A 0.9800 . ?
C70A H70B 0.9800 . ?
C70A H70C 0.9800 . ?
C71A H71A 0.9800 . ?
C71A H71B 0.9800 . ?
C71A H71C 0.9800 . ?
C71B H71D 0.9800 . ?
C71B H71E 0.9800 . ?
C71B H71F 0.9800 . ?
C69B H69D 0.9800 . ?
C69B H69E 0.9800 . ?
C69B H69F 0.9800 . ?
C70B H70D 0.9800 . ?
C70B H70E 0.9800 . ?
C70B H70F 0.9800 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C74 1.502(12) . ?
C73 C74 1.404(12) . ?
C73 C78 1.380(12) . ?
C74 C75 1.406(13) . ?
C75 H75 0.9500 . ?
C75 C76 1.376(13) . ?
C76 C77 1.400(13) . ?
C76 C79 1.542(13) . ?
C77 H77 0.9500 . ?
C77 C78 1.389(13) . ?
C78 C83 1.522(12) . ?
C79 C80 1.542(14) . ?
C79 C81 1.532(14) . ?
C79 C82 1.520(14) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C85 1.517(12) . ?
C84 C85 1.414(12) . ?
C84 C89 1.456(12) . ?
C85 C86 1.384(13) . ?
C86 H86 0.9500 . ?
C86 C87 1.394(12) . ?
C87 C88 1.384(13) . ?
C87 C90 1.531(14) . ?
C88 H88 0.9500 . ?
C88 C89 1.376(13) . ?
C89 C94 1.508(12) . ?
C90 C91 1.493(16) . ?
C90 C92 1.544(14) . ?
C90 C93 1.546(15) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
N2 C103 1.153(16) . ?
C103 C104 1.486(19) . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
N3 C105 1.167(18) . ?
C105 C106 1.451(19) . ?
C106 H10J 0.9800 . ?
C106 H10K 0.9800 . ?
C106 H10L 0.9800 . ?
N1 C95 1.11(3) . ?
N1 O1W 0.53(3) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C96 C95 1.53(4) . ?
C95 O1W 1.54(3) . ?
C10A H10G 0.9800 . ?
C10A H10H 0.9800 . ?
C10A H10I 0.9800 . ?
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
Pb1 O1 C1 C2 -77.3(9) . . . . ?
Pb1 O1 C1 C6 103.3(8) . . . . ?
Pb1 O4 C34 C35 93.4(8) . . . . ?
Pb1 O4 C34 C39 -85.5(9) . . . . ?
Pb1 O8 C84 C85 114.4(7) . . . . ?
Pb1 O8 C84 C89 -68.6(9) . . . . ?
Pb2 O1 C1 C2 99.1(8) . . . . ?
Pb2 O1 C1 C6 -80.3(8) . . . . ?
Pb2 O2 C12 C13 112.8(7) 2_676 . . . ?
Pb2 O2 C12 C13 -86.5(8) . . . . ?
Pb2 O2 C12 C17 -69.1(9) 2_676 . . . ?
Pb2 O2 C12 C17 91.6(8) . . . . ?
Pb2 O3 C23 C24 -94.3(9) . . . . ?
Pb2 O3 C23 C28 91.9(9) . . . . ?
Li1 O4 C34 C35 -85.9(11) . . . . ?
Li1 O4 C34 C39 95.2(10) . . . . ?
Li1 O5 C51 C52 102.4(12) . . . . ?
Li1 O5 C51 C56 -72.4(12) . . . . ?
Li1 N1 C95 C96 -67(13) . . . . ?
Li1 N1 C95 O1W -133(12) . . . . ?
Li1 N1 O1W C95 163(5) . . . . ?
O1 C1 C2 C3 176.4(7) . . . . ?
O1 C1 C2 C44 -2.6(12) . . . . ?
O1 C1 C6 C5 -175.5(8) . . . . ?
O1 C1 C6 C11 6.0(12) . . . . ?
O2 C12 C13 C11 2.6(11) . . . . ?
O2 C12 C13 C14 -179.1(7) . . . . ?
O2 C12 C17 C16 175.8(7) . . . . ?
O2 C12 C17 C22 -5.9(12) . . . . ?
O3 C23 C24 C22 14.5(13) . . . . ?
O3 C23 C24 C25 -171.9(8) . . . . ?
O3 C23 C28 C27 174.8(8) . . . . ?
O3 C23 C28 C33 -4.2(14) . . . . ?
O4 Li1 O1W N1 27(5) . . . . ?
O4 Li1 O1W C95 15(3) . . . . ?
O4 C34 C35 C33 0.0(12) . . . . ?
O4 C34 C35 C36 176.4(8) . . . . ?
O4 C34 C39 C38 -177.2(7) . . . . ?
O4 C34 C39 C44 2.1(12) . . . . ?
C1 C2 C3 C4 0.0(13) . . . . ?
C1 C2 C44 C39 -40.4(11) . . . . ?
C1 C6 C11 C13 -44.6(11) . . . . ?
C2 C1 C6 C5 5.1(12) . . . . ?
C2 C1 C6 C11 -173.4(8) . . . . ?
C2 C3 C4 C5 3.2(14) . . . . ?
C2 C3 C4 C7 -179.7(9) . . . . ?
C3 C2 C44 C39 140.7(9) . . . . ?
C3 C4 C5 C6 -2.3(14) . . . . ?
C3 C4 C7 C8 130.2(10) . . . . ?
C3 C4 C7 C9 14.0(14) . . . . ?
C3 C4 C7 C10 -97.2(17) . . . . ?
C3 C4 C7 C10A -121.5(17) . . . . ?
C4 C5 C6 C1 -1.8(13) . . . . ?
C4 C5 C6 C11 176.7(8) . . . . ?
C5 C4 C7 C8 -52.7(12) . . . . ?
C5 C4 C7 C9 -169.0(9) . . . . ?
C5 C4 C7 C10 79.8(17) . . . . ?
C5 C4 C7 C10A 55.5(19) . . . . ?
C5 C6 C11 C13 136.9(8) . . . . ?
C6 C1 C2 C3 -4.2(12) . . . . ?
C6 C1 C2 C44 176.8(8) . . . . ?
C6 C11 C13 C12 102.8(9) . . . . ?
C6 C11 C13 C14 -75.4(10) . . . . ?
C7 C4 C5 C6 -179.4(9) . . . . ?
C11 C13 C14 C15 179.6(8) . . . . ?
C12 C13 C14 C15 1.3(12) . . . . ?
C12 C17 C22 C24 -98.1(9) . . . . ?
C13 C12 C17 C16 -6.0(12) . . . . ?
C13 C12 C17 C22 172.2(7) . . . . ?
C13 C14 C15 C16 -2.1(12) . . . . ?
C13 C14 C15 C18 175.5(8) . . . . ?
C14 C15 C16 C17 -1.3(12) . . . . ?
C14 C15 C18 C19 9.7(12) . . . . ?
C14 C15 C18 C20 -110.4(9) . . . . ?
C14 C15 C18 C21 130.9(9) . . . . ?
C15 C16 C17 C12 5.4(13) . . . . ?
C15 C16 C17 C22 -172.9(8) . . . . ?
C16 C15 C18 C19 -172.8(8) . . . . ?
C16 C15 C18 C20 67.1(10) . . . . ?
C16 C15 C18 C21 -51.6(11) . . . . ?
C16 C17 C22 C24 80.2(9) . . . . ?
C17 C12 C13 C11 -175.5(7) . . . . ?
C17 C12 C13 C14 2.8(12) . . . . ?
C17 C22 C24 C23 88.0(10) . . . . ?
C17 C22 C24 C25 -85.6(9) . . . . ?
C18 C15 C16 C17 -178.9(8) . . . . ?
C22 C24 C25 C26 171.2(8) . . . . ?
C23 C24 C25 C26 -2.5(14) . . . . ?
C23 C28 C33 C35 -52.3(13) . . . . ?
C24 C23 C28 C27 0.9(13) . . . . ?
C24 C23 C28 C33 -178.1(8) . . . . ?
C24 C25 C26 C27 0.1(13) . . . . ?
C24 C25 C26 C29 176.4(8) . . . . ?
C25 C26 C27 C28 3.0(14) . . . . ?
C25 C26 C29 C30 161.3(9) . . . . ?
C25 C26 C29 C31 41.9(12) . . . . ?
C25 C26 C29 C32 -78.2(11) . . . . ?
C26 C27 C28 C23 -3.5(14) . . . . ?
C26 C27 C28 C33 175.5(9) . . . . ?
C27 C26 C29 C30 -22.6(13) . . . . ?
C27 C26 C29 C31 -141.9(9) . . . . ?
C27 C26 C29 C32 97.9(11) . . . . ?
C27 C28 C33 C35 128.7(9) . . . . ?
C28 C23 C24 C22 -171.6(8) . . . . ?
C28 C23 C24 C25 2.0(13) . . . . ?
C28 C33 C35 C34 -56.7(12) . . . . ?
C28 C33 C35 C36 127.0(9) . . . . ?
C29 C26 C27 C28 -173.3(9) . . . . ?
C33 C35 C36 C37 178.1(8) . . . . ?
C34 C35 C36 C37 1.7(13) . . . . ?
C34 C39 C44 C2 102.1(9) . . . . ?
C35 C34 C39 C38 3.9(12) . . . . ?
C35 C34 C39 C44 -176.7(8) . . . . ?
C35 C36 C37 C38 2.0(12) . . . . ?
C35 C36 C37 C40 178.0(8) . . . . ?
C36 C37 C38 C39 -2.8(12) . . . . ?
C36 C37 C40 C41 -78.8(11) . . . . ?
C36 C37 C40 C42 42.6(11) . . . . ?
C36 C37 C40 C43 162.2(8) . . . . ?
C37 C38 C39 C34 -0.1(13) . . . . ?
C37 C38 C39 C44 -179.4(8) . . . . ?
C38 C37 C40 C41 96.9(11) . . . . ?
C38 C37 C40 C42 -141.7(9) . . . . ?
C38 C37 C40 C43 -22.1(12) . . . . ?
C38 C39 C44 C2 -78.6(11) . . . . ?
C39 C34 C35 C33 178.9(8) . . . . ?
C39 C34 C35 C36 -4.7(13) . . . . ?
C40 C37 C38 C39 -178.7(8) . . . . ?
C44 C2 C3 C4 179.0(8) . . . . ?
O5 Li1 O1W N1 142(4) . . . . ?
O5 Li1 O1W C95 130(2) . . . . ?
O5 C51 C52 C53 -172.3(9) . . . . ?
O5 C51 C52 C94 6.1(15) . . . . ?
O5 C51 C56 C55 174.1(9) . . . . ?
O5 C51 C56 C61 -11.6(14) . . . . ?
O6 C62 C63 C61 6.2(14) . . . . ?
O6 C62 C63 C64 -174.8(9) . . . . ?
O6 C62 C67 C66 176.5(8) . . . . ?
O6 C62 C67 C72 -3.4(13) . . . . ?
O7 C73 C74 C72 3.1(12) . . . . ?
O7 C73 C74 C75 -177.2(7) . . . . ?
O7 C73 C78 C77 178.9(8) . . . . ?
O7 C73 C78 C83 -3.8(13) . . . . ?
O8 C84 C85 C83 -0.6(12) . . . . ?
O8 C84 C85 C86 176.9(8) . . . . ?
O8 C84 C89 C88 -176.2(8) . . . . ?
O8 C84 C89 C94 -0.1(13) . . . . ?
C51 C52 C53 C54 -0.8(15) . . . . ?
C51 C52 C94 C89 75.6(12) . . . . ?
C51 C56 C61 C63 -77.1(12) . . . . ?
C52 C51 C56 C55 -0.7(15) . . . . ?
C52 C51 C56 C61 173.5(9) . . . . ?
C52 C53 C54 C55 -2.4(16) . . . . ?
C52 C53 C54 C57 176.8(10) . . . . ?
C53 C52 C94 C89 -105.9(10) . . . . ?
C53 C54 C55 C56 4.2(17) . . . . ?
C53 C54 C57 C58 -65.4(16) . . . . ?
C53 C54 C57 C59 55.6(15) . . . . ?
C53 C54 C57 C60 175.1(10) . . . . ?
C54 C55 C56 C51 -2.7(16) . . . . ?
C54 C55 C56 C61 -176.9(10) . . . . ?
C55 C54 C57 C58 113.8(14) . . . . ?
C55 C54 C57 C59 -125.3(13) . . . . ?
C55 C54 C57 C60 -5.8(17) . . . . ?
C55 C56 C61 C63 96.9(11) . . . . ?
C56 C51 C52 C53 2.4(15) . . . . ?
C56 C51 C52 C94 -179.2(9) . . . . ?
C56 C61 C63 C62 103.8(11) . . . . ?
C56 C61 C63 C64 -75.1(12) . . . . ?
C57 C54 C55 C56 -174.9(11) . . . . ?
C61 C63 C64 C65 176.7(9) . . . . ?
C62 C63 C64 C65 -2.3(16) . . . . ?
C62 C67 C72 C74 -100.6(11) . . . . ?
C63 C62 C67 C66 -2.5(14) . . . . ?
C63 C62 C67 C72 177.6(8) . . . . ?
C63 C64 C65 C66 -1.2(15) . . . . ?
C63 C64 C65 C68 -179.3(10) . . . . ?
C64 C65 C66 C67 3.0(15) . . . . ?
C64 C65 C68 C69A 66.2(16) . . . . ?
C64 C65 C68 C70A -52.1(18) . . . . ?
C64 C65 C68 C71A -179.6(14) . . . . ?
C64 C65 C68 C71B -134.1(14) . . . . ?
C64 C65 C68 C69B 112.0(17) . . . . ?
C64 C65 C68 C70B -23(2) . . . . ?
C65 C66 C67 C62 -1.2(14) . . . . ?
C65 C66 C67 C72 178.7(9) . . . . ?
C66 C65 C68 C69A -111.7(14) . . . . ?
C66 C65 C68 C70A 130.0(15) . . . . ?
C66 C65 C68 C71A 2.4(19) . . . . ?
C66 C65 C68 C71B 48.0(17) . . . . ?
C66 C65 C68 C69B -65.9(19) . . . . ?
C66 C65 C68 C70B 158.9(16) . . . . ?
C66 C67 C72 C74 79.6(11) . . . . ?
C67 C62 C63 C61 -174.8(9) . . . . ?
C67 C62 C63 C64 4.2(14) . . . . ?
C67 C72 C74 C73 70.3(12) . . . . ?
C67 C72 C74 C75 -109.5(10) . . . . ?
C68 C65 C66 C67 -179.0(10) . . . . ?
C72 C74 C75 C76 178.3(8) . . . . ?
C73 C74 C75 C76 -1.5(13) . . . . ?
C73 C78 C83 C85 -73.6(11) . . . . ?
C74 C73 C78 C77 0.7(13) . . . . ?
C74 C73 C78 C83 178.1(8) . . . . ?
C74 C75 C76 C77 0.1(14) . . . . ?
C74 C75 C76 C79 178.6(8) . . . . ?
C75 C76 C77 C78 1.8(14) . . . . ?
C75 C76 C79 C80 120.1(10) . . . . ?
C75 C76 C79 C81 0.2(13) . . . . ?
C75 C76 C79 C82 -120.1(10) . . . . ?
C76 C77 C78 C73 -2.2(13) . . . . ?
C76 C77 C78 C83 -179.6(8) . . . . ?
C77 C76 C79 C80 -61.3(12) . . . . ?
C77 C76 C79 C81 178.7(9) . . . . ?
C77 C76 C79 C82 58.4(12) . . . . ?
C77 C78 C83 C85 103.7(10) . . . . ?
C78 C73 C74 C72 -178.7(8) . . . . ?
C78 C73 C74 C75 1.1(13) . . . . ?
C78 C83 C85 C84 99.1(10) . . . . ?
C78 C83 C85 C86 -78.4(11) . . . . ?
C79 C76 C77 C78 -176.8(8) . . . . ?
C83 C85 C86 C87 177.5(8) . . . . ?
C84 C85 C86 C87 0.0(14) . . . . ?
C84 C89 C94 C52 -93.2(10) . . . . ?
C85 C84 C89 C88 0.7(12) . . . . ?
C85 C84 C89 C94 176.9(8) . . . . ?
C85 C86 C87 C88 -0.6(14) . . . . ?
C85 C86 C87 C90 -178.9(9) . . . . ?
C86 C87 C88 C89 1.3(15) . . . . ?
C86 C87 C90 C91 -4.6(15) . . . . ?
C86 C87 C90 C92 -128.8(10) . . . . ?
C86 C87 C90 C93 116.1(11) . . . . ?
C87 C88 C89 C84 -1.4(14) . . . . ?
C87 C88 C89 C94 -177.6(9) . . . . ?
C88 C87 C90 C91 177.1(10) . . . . ?
C88 C87 C90 C92 52.9(13) . . . . ?
C88 C87 C90 C93 -62.2(12) . . . . ?
C88 C89 C94 C52 82.7(11) . . . . ?
C89 C84 C85 C83 -177.6(8) . . . . ?
C89 C84 C85 C86 -0.1(13) . . . . ?
C90 C87 C88 C89 179.7(9) . . . . ?
C94 C52 C53 C54 -179.3(9) . . . . ?
N2 Li1 O1W N1 -112(4) . . . . ?
N2 Li1 O1W C95 -124(2) . . . . ?
N1 Li1 O1W C95 -12(4) . . . . ?
N1 C95 O1W Li1 24(7) . . . . ?
C96 C95 O1W Li1 -116(5) . . . . ?
C96 C95 O1W N1 -140(9) . . . . ?
C95 N1 O1W Li1 -163(5) . . . . ?
O1W N1 C95 C96 66(13) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 279.8 57.5 '2.5 CH3CN'
2 0.175 0.416 0.128 51.7 0.0 ?
3 -0.175 0.584 0.872 51.7 0.0 ?
4 0.240 0.768 0.087 9.6 0.1 ?
5 0.500 0.500 1.000 42.3 3.9 ?
6 0.760 0.232 0.913 9.6 0.0 ?
