# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1platon_sq
_database_code_depnum_ccdc_archive 'CCDC 2102469'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2021-08-10 deposited with the CCDC.	2021-09-30 downloaded from the CCDC.
;

_vrf_PLAT201_1platon_sq          
;
RESPONSE: The small-scale disorder was modelled conservatively using 
isotropic displacement parameters.     
;


_audit_creation_date             2021-03-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C44 H52 O4 Pb'
_chemical_oxdiff_usercomment     Pb(4)
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.7079(3)
_cell_length_b                   15.0694(2)
_cell_length_c                   22.7536(4)
_cell_angle_alpha                97.3001(15)
_cell_angle_beta                 100.2859(17)
_cell_angle_gamma                102.8843(16)
_cell_volume                     4439.47(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    14827
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      70.0290
_cell_measurement_theta_min      3.0130
_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)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14151
_reflns_number_total             16536
_reflns_odcompleteness_completeness 99.11
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.897
_refine_diff_density_min         -2.420
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0795
_refine_ls_restrained_S_all      1.202
_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
_refine_special_details          
'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.'
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_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.
;
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 ?

_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2017ncs0767z
_database_code_depnum_ccdc_archive 'CCDC 2102470'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2021-08-10 deposited with the CCDC.	2021-09-30 downloaded from the CCDC.
;

_vrf_PLAT201_2017ncs0767z        
;
RESPONSE: Small-scale disorder was modelled conservatively using 
isotropic displacement parameters.     
;

_vrf_PLAT936_2017ncs0767z        
;
RESPONSE:  This is a huge structure. It contains acetonitrile groups. 
In order to help the refinement converge a very small DAMP command is
included. This has the effect of reducing instability in the refinement
caused by the fitting of methyl groups to MeCN. 
;

_audit_creation_date             2021-08-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C272 H329 Cl2 Li10 N4 O30 Pb8, 5(C2 H3 N), 9[CH3CN]'
_chemical_formula_sum            'C282 H340 Cl2 Li10 N9 O30 Pb8'
_chemical_formula_weight         6133.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pb (MeCN)(C66 H78 O6)'
_chemical_oxdiff_usercomment     Pb[6]
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   23.1594(4)
_cell_length_b                   25.7268(4)
_cell_length_c                   28.7875(6)
_cell_angle_alpha                69.691(2)
_cell_angle_beta                 72.882(2)
_cell_angle_gamma                85.7680(10)
_cell_volume                     15365.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    78872
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8890
_cell_measurement_theta_min      2.9440
_shelx_estimated_absorpt_T_max   0.665
_shelx_estimated_absorpt_T_min   0.403
_exptl_absorpt_coefficient_mu    4.441
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             6110
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            327875
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.899
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -106.00  19.00   1.00   17.50    --  -16.70 -57.00 -30.00  125
  2  ω   -106.00  22.00   1.00   17.50    --  -16.70 -72.00  60.00  128
  3  ω   -106.00  17.00   1.00   17.50    --  -16.70 -38.00-150.00  123
  4  ω    -55.00  73.00   1.00   17.50    --  -16.70  72.00 -30.00  128
  5  ω   -106.00  17.00   1.00   17.50    --  -16.70 -38.00  60.00  123
  6  ω   -106.00  22.00   1.00   17.50    --  -16.70 -72.00-150.00  128
  7  ω    -52.00  31.00   1.00   17.50    --  -16.70  57.00 -90.00   83
  8  ω    -55.00  73.00   1.00   17.50    --  -16.70  72.00 150.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC12 κ goniometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0254116000
_diffrn_orient_matrix_UB_12      0.0115471000
_diffrn_orient_matrix_UB_13      -0.0215851000
_diffrn_orient_matrix_UB_21      0.0131301000
_diffrn_orient_matrix_UB_22      0.0083228000
_diffrn_orient_matrix_UB_23      0.0157796000
_diffrn_orient_matrix_UB_31      0.0144866000
_diffrn_orient_matrix_UB_32      -0.0257390000
_diffrn_orient_matrix_UB_33      0.0061184000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_xray_symbol    K-L~3~
_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
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                41423
_reflns_number_total             62724
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.926
_refine_diff_density_min         -1.582
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3093
_refine_ls_number_reflns         62724
_refine_ls_number_restraints     3492
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0679
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0943P)²+82.5990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.2026
_refine_special_details          
;
It is very difficult to model acetonitrile without the use of a small amount of damping in the very final stages of refinement to help the position of the hydrogen atoms to converge. The aymmetric unit is enormous with 8 Pb atoms and over 300 other non-H atoms. The t-butyl groups are the periphery of the molecule are poorly resolved. These atoms have been located but the data do not support the use of anisotropic displacement parameters for these atoms. Chemically-reasonable constraints have been applied.
Ordered solvent (MeCN) was identified. Disordered solvent was modelled using the solvent mask function (squeeze) within Olex2.
There are large displacement parameters for some of teh peripheral t-butyl groups. It would be possible to investigate further whether these t-butyl groups were split over two orientations. However, it seems unreasonable to introduce extra parameters for fitting these when the data do not support refinement of other groups using anisotropic displacement parameters. There is some evidence in the groups attached to O18 and O19 that there may be much more widespread disorder.
Although there are problems with the modelling of the periphery of the molecule, this refinement demonstrates the atomic connectivity clearly.
;
_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
 H30-O25
 1.7 with sigma of 0.05
 H30-O30
 0.9 with sigma of 0.0125
 O4-H4
 0.85 with sigma of 0.01
 Li2-H4
 2.317229 with sigma of 0.02
 C34-H4
 1.856066 with sigma of 0.02
 C188-C192 \\sim C188-C193 \\sim C188-C194 \\sim C192-C193 \\sim C192-C194
\\sim C193-C194
 with sigma of 0.04
 C191-C188 \\sim C191-C192 \\sim C191-C193 \\sim C191-C194
 with sigma of 0.02
 C204-C201 \\sim C204-C205 \\sim C204-C206 \\sim C204-C207
 with sigma of 0.02
 C201-C205 \\sim C201-C206 \\sim C205-C206 \\sim C205-C207 \\sim C206-C207
 with sigma of 0.04
 C96-C100 \\sim C96-C102 \\sim C100-C101 \\sim C100-C102 \\sim C101-C102
 with sigma of 0.04
 C99-C96 \\sim C99-C100 \\sim C99-C101 \\sim C99-C102
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(C206) = Uiso(C205) = Uiso(C207)
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.a Rotating group:
 O30(H30)
5.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C22(H22A,H22B), C33(H33A,H33B), C44(H44A,H44B), C55(H55A,
 H55B), C66(H66A,H66B), C81(H81A,H81B), C92(H92A,H92B), C103(H10M,H10N),
 C114(H11L,H11M), C125(H12J,H12K), C136(H13J,H13K), C151(H15D,H15E), C162(H16G,
 H16H), C173(H17A,H17B), C184(H18J,H18K), C197(H19D,H19E), C208(H20D,H20E),
 C221(H22F,H22G), C232(H23G,H23H), C243(H24J,H24K), C254(H25J,H25K), C265(H26J,
 H26K), C276(H27J,H27K)
5.c Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C43(H43A,H43B,H43C), C102(H10J,H10K,H10L)
5.d Me refined as rotating group:
 C89(H89A,H89B,H89C), C100(H10D,H10E,H10F), C101(H10G,H10H,H10I), C112(H11F,
 H11G,H11H), C181(H18A,H18B,H18C), C182(H18D,H18E,H18F), C183(H18G,H18H,H18I),
 C262(H26A,H26B,H26C), C263(H26D,H26E,H26F), C264(H26G,H26H,H26I), C192(H19F,
 H19G,H19H), C193(H19I,H19J,H19K), C194(H19L,H19M,H19N), C205(H20F,H20G,H20H),
 C206(H20I,H20J,H20K), C207(H20L,H20M,H20N)
5.e Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C14(H14), C16(H16), C25(H25), C27(H27), C36(H36), C38(H38),
 C49(H49), C58(H58), C60(H60), C73(H73), C75(H75), C84(H84), C86(H86), C95(H95),
  C97(H97), C106(H106), C108(H108), C117(H117), C119(H119), C128(H128),
 C130(H130), C143(H143), C145(H145), C154(H154), C156(H156), C165(H165),
 C167(H167), C176(H176), C178(H178), C187(H187), C189(H189), C200(H200),
 C202(H202), C213(H213), C215(H215), C224(H224), C226(H226), C235(H235),
 C237(H237), C246(H246), C248(H248), C257(H257), C259(H259), C268(H268),
 C270(H270)
5.f Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C63(H63A,H63B,H63C), C64(H64A,
 H64B,H64C), C65(H65A,H65B,H65C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C),
 C80(H80A,H80B,H80C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C111(H11C,H11D,
 H11E), C113(H11I,H11J,H11K), C122(H12A,H12B,H12C), C123(H12D,H12E,H12F),
 C124(H12G,H12H,H12I), C133(H13A,H13B,H13C), C134(H13D,H13E,H13F), C135(H13G,
 H13H,H13I), C148(H14A,H14B,H14C), C149(H14D,H14E,H14F), C150(H15A,H15B,H15C),
 C159(H15F,H15G,H15H), C160(H16A,H16B,H16C), C161(H16D,H16E,H16F), C370(H37A,
 H37B,H37C), C371(H37D,H37E,H37F), C372(H37G,H37H,H37I), C218(H21D,H21E,H21F),
 C219(H21G,H21H,H21I), C220(H22C,H22D,H22E), C229(H22H,H22I,H22J), C230(H23A,
 H23B,H23C), C231(H23D,H23E,H23F), C240(H24A,H24B,H24C), C241(H24D,H24E,H24F),
 C242(H24G,H24H,H24I), C251(H25A,H25B,H25C), C252(H25D,H25E,H25F), C253(H25G,
 H25H,H25I), C273(H27A,H27B,H27C), C274(H27D,H27E,H27F), C275(H27G,H27H,H27I),
 C306(H30J,H30K,H30L), C308(H30M,H30N,H30O), C310(H31J,H31K,H31L), C312(H31D,
 H31E,H31F), C314(H31M,H31N,H31O), C316(H31P,H31Q,H31R), C302(H30D,H30E,H30F),
 C304(H30G,H30H,H30I), C318(H31G,H31H,H31I)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 1.0088(4) 1.1260(3) 0.2032(4) 0.0534(18) Uani 1 1 d . . . . .
C2 C 0.9864(4) 1.1542(3) 0.2401(4) 0.0512(18) Uani 1 1 d . . . . .
C3 C 1.0280(4) 1.1731(3) 0.2574(4) 0.059(2) Uani 1 1 d . . . . .
H3 H 1.013323 1.191068 0.281391 0.071 Uiso 1 1 calc R U . . .
C4 C 1.0903(4) 1.1668(4) 0.2411(5) 0.070(2) Uani 1 1 d . . . . .
C5 C 1.1110(5) 1.1417(4) 0.2054(4) 0.066(2) Uani 1 1 d . . . . .
H5 H 1.152485 1.138262 0.193184 0.079 Uiso 1 1 calc R U . . .
C6 C 1.0722(4) 1.1203(3) 0.1859(4) 0.056(2) Uani 1 1 d . . . . .
C7 C 1.1335(5) 1.1883(4) 0.2641(5) 0.084(3) Uani 1 1 d . . . . .
C8 C 1.1123(7) 1.1646(8) 0.3219(6) 0.136(5) Uani 1 1 d . . . . .
H8A H 1.112771 1.124849 0.332784 0.204 Uiso 1 1 calc R U . . .
H8B H 1.138609 1.177733 0.335994 0.204 Uiso 1 1 calc R U . . .
H8C H 1.071877 1.175984 0.334016 0.204 Uiso 1 1 calc R U . . .
C9 C 1.1334(7) 1.2487(5) 0.2460(8) 0.155(6) Uani 1 1 d . . . . .
H9A H 1.092935 1.260676 0.256739 0.233 Uiso 1 1 calc R U . . .
H9B H 1.158938 1.262382 0.260400 0.233 Uiso 1 1 calc R U . . .
H9C H 1.148273 1.262817 0.208958 0.233 Uiso 1 1 calc R U . . .
C10 C 1.1967(6) 1.1711(7) 0.2469(7) 0.125(5) Uani 1 1 d . . . . .
H10A H 1.197803 1.131396 0.258451 0.188 Uiso 1 1 calc R U . . .
H10B H 1.211241 1.185694 0.209835 0.188 Uiso 1 1 calc R U . . .
H10C H 1.221906 1.185259 0.261278 0.188 Uiso 1 1 calc R U . . .
C11 C 0.9204(4) 1.1678(3) 0.2533(3) 0.0500(18) Uani 1 1 d . . . . .
H11A H 0.903533 1.160640 0.228903 0.060 Uiso 1 1 calc R U . . .
H11B H 0.918016 1.207275 0.247227 0.060 Uiso 1 1 calc R U . . .
C12 C 0.8379(4) 1.0953(3) 0.3173(3) 0.0490(18) Uani 1 1 d . . . . .
C13 C 0.7965(4) 1.0758(4) 0.3666(3) 0.054(2) Uani 1 1 d . . . . .
C14 C 0.7957(5) 1.0985(4) 0.4036(4) 0.061(2) Uani 1 1 d . . . . .
H14 H 0.766123 1.086081 0.435301 0.073 Uiso 1 1 calc R U . . .
C15 C 0.8380(5) 1.1399(4) 0.3952(4) 0.064(2) Uani 1 1 d . . . . .
C16 C 0.8790(4) 1.1586(3) 0.3465(4) 0.055(2) Uani 1 1 d . . . . .
H16 H 0.907311 1.186144 0.339428 0.066 Uiso 1 1 calc R U . . .
C17 C 0.8796(4) 1.1380(3) 0.3075(3) 0.0492(18) Uani 1 1 d . . . . .
C18 C 0.8350(6) 1.1632(5) 0.4389(5) 0.086(3) Uani 1 1 d . . . . .
C19 C 0.8301(7) 1.1162(6) 0.4898(4) 0.111(4) Uani 1 1 d . . . . .
H19A H 0.795359 1.092928 0.498216 0.167 Uiso 1 1 calc R U . . .
H19B H 0.865851 1.094727 0.486536 0.167 Uiso 1 1 calc R U . . .
H19C H 0.826095 1.131342 0.516688 0.167 Uiso 1 1 calc R U . . .
C20 C 0.7766(8) 1.1987(7) 0.4443(7) 0.155(6) Uani 1 1 d . . . . .
H20A H 0.741756 1.175635 0.452544 0.232 Uiso 1 1 calc R U . . .
H20B H 0.772665 1.213565 0.471381 0.232 Uiso 1 1 calc R U . . .
H20C H 0.779939 1.228546 0.412276 0.232 Uiso 1 1 calc R U . . .
C21 C 0.8894(7) 1.1993(6) 0.4261(5) 0.124(5) Uani 1 1 d . . . . .
H21A H 0.892710 1.229031 0.393989 0.186 Uiso 1 1 calc R U . . .
H21B H 0.885253 1.214272 0.453097 0.186 Uiso 1 1 calc R U . . .
H21C H 0.925009 1.177657 0.422945 0.186 Uiso 1 1 calc R U . . .
C22 C 0.7487(4) 1.0298(3) 0.3823(3) 0.054(2) Uani 1 1 d . . . . .
H22A H 0.708959 1.043529 0.394332 0.065 Uiso 1 1 calc R U . . .
H22B H 0.749731 1.020512 0.352150 0.065 Uiso 1 1 calc R U . . .
C23 C 0.7970(5) 0.9376(4) 0.4100(4) 0.061(2) Uani 1 1 d . . . . .
C24 C 0.8069(5) 0.8888(4) 0.4498(4) 0.062(2) Uani 1 1 d . . . . .
C25 C 0.7815(5) 0.8852(4) 0.5011(4) 0.071(3) Uani 1 1 d . . . . .
H25 H 0.788962 0.853846 0.526677 0.085 Uiso 1 1 calc R U . . .
C26 C 0.7464(5) 0.9248(4) 0.5162(4) 0.074(3) Uani 1 1 d . . . . .
C27 C 0.7339(5) 0.9709(4) 0.4765(4) 0.068(2) Uani 1 1 d . . . . .
H27 H 0.708168 0.997338 0.485861 0.082 Uiso 1 1 calc R U . . .
C28 C 0.7584(5) 0.9788(4) 0.4237(4) 0.060(2) Uani 1 1 d . . . . .
C29 C 0.7167(7) 0.9207(5) 0.5744(5) 0.093(3) Uani 1 1 d . . . . .
C30 C 0.6488(6) 0.9216(6) 0.5871(5) 0.101(4) Uani 1 1 d . . . . .
H30A H 0.637088 0.955937 0.565705 0.152 Uiso 1 1 calc R U . . .
H30B H 0.631858 0.917996 0.622828 0.152 Uiso 1 1 calc R U . . .
H30C H 0.634323 0.891259 0.580969 0.152 Uiso 1 1 calc R U . . .
C31 C 0.7359(8) 0.8681(6) 0.6100(5) 0.131(6) Uani 1 1 d . . . . .
H31A H 0.728775 0.837072 0.601044 0.197 Uiso 1 1 calc R U . . .
H31B H 0.713020 0.862778 0.645155 0.197 Uiso 1 1 calc R U . . .
H31C H 0.778197 0.871294 0.606439 0.197 Uiso 1 1 calc R U . . .
C32 C 0.7390(7) 0.9736(6) 0.5810(5) 0.108(4) Uani 1 1 d . . . . .
H32A H 0.781883 0.972523 0.575724 0.162 Uiso 1 1 calc R U . . .
H32B H 0.719076 0.973862 0.615260 0.162 Uiso 1 1 calc R U . . .
H32C H 0.729475 1.006406 0.556105 0.162 Uiso 1 1 calc R U . . .
C33 C 0.8423(5) 0.8412(4) 0.4367(4) 0.071(2) Uani 1 1 d . . . . .
H33A H 0.814710 0.809877 0.447109 0.085 Uiso 1 1 calc R U . . .
H33B H 0.859967 0.852407 0.399487 0.085 Uiso 1 1 calc R U . . .
C34 C 0.9440(5) 0.8562(4) 0.4412(4) 0.065(2) Uani 1 1 d D . . . .
C35 C 0.9931(5) 0.8420(4) 0.4627(4) 0.072(2) Uani 1 1 d . . . . .
C36 C 0.9856(6) 0.7940(5) 0.5064(4) 0.079(3) Uani 1 1 d . . . . .
H36 H 1.016251 0.784897 0.522420 0.095 Uiso 1 1 calc R U . . .
C37 C 0.9350(6) 0.7597(4) 0.5267(4) 0.083(3) Uani 1 1 d . . . . .
C38 C 0.8894(6) 0.7755(4) 0.5041(4) 0.079(3) Uani 1 1 d . . . . .
H38 H 0.854890 0.752561 0.517744 0.094 Uiso 1 1 calc R U . . .
C39 C 0.8910(5) 0.8235(4) 0.4622(4) 0.069(2) Uani 1 1 d . . . . .
C40 C 0.9304(8) 0.7055(6) 0.5742(5) 0.110(4) Uani 1 1 d . . . . .
C41 C 0.9881(11) 0.6723(7) 0.5615(9) 0.243(12) Uani 1 1 d . . . . .
H41A H 0.991036 0.664362 0.530707 0.364 Uiso 1 1 calc R U . . .
H41B H 1.023112 0.693852 0.556214 0.364 Uiso 1 1 calc R U . . .
H41C H 0.985926 0.638189 0.589778 0.364 Uiso 1 1 calc R U . . .
C42 C 0.9220(13) 0.7195(7) 0.6201(6) 0.202(11) Uani 1 1 d . . . . .
H42A H 0.954780 0.743603 0.615001 0.303 Uiso 1 1 calc R U . . .
H42B H 0.884521 0.737969 0.626952 0.303 Uiso 1 1 calc R U . . .
H42C H 0.921196 0.686262 0.648969 0.303 Uiso 1 1 calc R U . . .
C43 C 0.8779(11) 0.6672(7) 0.5830(7) 0.184(8) Uani 1 1 d . . . . .
H43A H 0.883057 0.657671 0.552597 0.277 Uiso 1 1 calc R U . . .
H43B H 0.877187 0.634085 0.611900 0.277 Uiso 1 1 calc R U . . .
H43C H 0.840512 0.685792 0.589883 0.277 Uiso 1 1 calc R U . . .
C44 C 1.0512(5) 0.8780(4) 0.4408(4) 0.070(2) Uani 1 1 d . . . . .
H44A H 1.040966 0.916785 0.429666 0.084 Uiso 1 1 calc R U . . .
H44B H 1.070326 0.871874 0.468027 0.084 Uiso 1 1 calc R U . . .
C45 C 1.0921(5) 0.8902(4) 0.3443(4) 0.060(2) Uani 1 1 d . . . . .
C46 C 1.1290(4) 0.8739(4) 0.3040(4) 0.057(2) Uani 1 1 d . . . . .
C47 C 1.1710(5) 0.8335(4) 0.3145(4) 0.068(2) Uani 1 1 d . . . . .
C48 C 1.1776(5) 0.8090(4) 0.3653(4) 0.068(2) Uani 1 1 d . . . . .
C49 C 1.1390(5) 0.8263(4) 0.4039(4) 0.071(3) Uani 1 1 d . . . . .
H49 H 1.142364 0.810405 0.437331 0.085 Uiso 1 1 calc R U . . .
C50 C 1.0961(5) 0.8657(4) 0.3953(4) 0.063(2) Uani 1 1 d . . . . .
C51 C 1.2247(5) 0.7648(4) 0.3763(4) 0.074(3) Uani 1 1 d . . . . .
C52 C 1.2414(8) 0.7350(6) 0.3377(6) 0.139(6) Uani 1 1 d . . . . .
H52A H 1.205810 0.717552 0.338268 0.209 Uiso 1 1 calc R U . . .
H52B H 1.270184 0.707252 0.346573 0.209 Uiso 1 1 calc R U . . .
H52C H 1.258783 0.761047 0.303762 0.209 Uiso 1 1 calc R U . . .
C53 C 1.2800(6) 0.7918(6) 0.3759(7) 0.120(5) Uani 1 1 d . . . . .
H53A H 1.298339 0.817090 0.341693 0.180 Uiso 1 1 calc R U . . .
H53B H 1.308212 0.763931 0.385869 0.180 Uiso 1 1 calc R U . . .
H53C H 1.269011 0.811719 0.399733 0.180 Uiso 1 1 calc R U . . .
C54 C 1.1987(6) 0.7184(5) 0.4304(5) 0.098(4) Uani 1 1 d . . . . .
H54A H 1.197528 0.732431 0.457430 0.147 Uiso 1 1 calc R U . . .
H54B H 1.224048 0.686851 0.433023 0.147 Uiso 1 1 calc R U . . .
H54C H 1.158503 0.707437 0.433604 0.147 Uiso 1 1 calc R U . . .
C55 C 1.1195(4) 0.8955(4) 0.2514(4) 0.058(2) Uani 1 1 d . . . . .
H55A H 1.076276 0.898064 0.256121 0.069 Uiso 1 1 calc R U . . .
H55B H 1.133580 0.867896 0.235047 0.069 Uiso 1 1 calc R U . . .
C56 C 1.1132(4) 0.9979(4) 0.2010(4) 0.0551(19) Uani 1 1 d . . . . .
C57 C 1.1390(4) 1.0455(4) 0.1615(4) 0.059(2) Uani 1 1 d . . . . .
C58 C 1.2008(5) 1.0491(4) 0.1363(4) 0.068(2) Uani 1 1 d . . . . .
H58 H 1.217714 1.082231 0.110796 0.081 Uiso 1 1 calc R U . . .
C59 C 1.2375(5) 1.0044(4) 0.1484(5) 0.076(3) Uani 1 1 d . . . . .
C60 C 1.2108(5) 0.9551(4) 0.1876(4) 0.070(3) Uani 1 1 d . . . . .
H60 H 1.234729 0.924627 0.196510 0.084 Uiso 1 1 calc R U . . .
C61 C 1.1488(4) 0.9510(4) 0.2136(4) 0.056(2) Uani 1 1 d . . . . .
C62 C 1.3049(6) 1.0061(6) 0.1209(6) 0.106(4) Uani 1 1 d . . . . .
C63 C 1.3263(7) 1.0611(7) 0.0799(10) 0.219(11) Uani 1 1 d . . . . .
H63A H 1.299393 1.072405 0.058569 0.329 Uiso 1 1 calc R U . . .
H63B H 1.366270 1.058078 0.058938 0.329 Uiso 1 1 calc R U . . .
H63C H 1.326791 1.088182 0.095814 0.329 Uiso 1 1 calc R U . . .
C64 C 1.3405(6) 0.9924(8) 0.1580(7) 0.146(6) Uani 1 1 d . . . . .
H64A H 1.337097 1.021199 0.172629 0.220 Uiso 1 1 calc R U . . .
H64B H 1.382126 0.989034 0.140621 0.220 Uiso 1 1 calc R U . . .
H64C H 1.325471 0.957871 0.185101 0.220 Uiso 1 1 calc R U . . .
C65 C 1.3167(7) 0.9645(7) 0.0921(6) 0.119(5) Uani 1 1 d . . . . .
H65A H 1.308757 0.927506 0.116687 0.178 Uiso 1 1 calc R U . . .
H65B H 1.358091 0.968285 0.071363 0.178 Uiso 1 1 calc R U . . .
H65C H 1.290628 0.971579 0.070240 0.178 Uiso 1 1 calc R U . . .
C66 C 1.0976(4) 1.0942(4) 0.1466(4) 0.065(2) Uani 1 1 d . . . . .
H66A H 1.120439 1.122230 0.115143 0.079 Uiso 1 1 calc R U . . .
H66B H 1.064537 1.080997 0.138960 0.079 Uiso 1 1 calc R U . . .
C71 C 0.6507(4) 1.0847(3) 0.2589(4) 0.0517(18) Uani 1 1 d . . . . .
C72 C 0.6493(4) 1.1282(3) 0.2133(4) 0.0557(19) Uani 1 1 d . . . . .
C73 C 0.5939(5) 1.1526(4) 0.2116(4) 0.062(2) Uani 1 1 d . . . . .
H73 H 0.591825 1.181150 0.181643 0.074 Uiso 1 1 calc R U . . .
C74 C 0.5418(5) 1.1364(4) 0.2525(4) 0.063(2) Uani 1 1 d . . . . .
C75 C 0.5447(4) 1.0922(4) 0.2961(4) 0.061(2) Uani 1 1 d . . . . .
H75 H 0.509747 1.079980 0.323437 0.073 Uiso 1 1 calc R U . . .
C76 C 0.5983(4) 1.0656(3) 0.3002(4) 0.0552(19) Uani 1 1 d . . . . .
C77 C 0.4797(5) 1.1645(5) 0.2530(5) 0.080(3) Uani 1 1 d . . . . .
C78 C 0.4612(6) 1.1870(5) 0.2979(5) 0.093(4) Uani 1 1 d . . . . .
H78A H 0.462542 1.157884 0.329298 0.140 Uiso 1 1 calc R U . . .
H78B H 0.420908 1.200416 0.301512 0.140 Uiso 1 1 calc R U . . .
H78C H 0.488597 1.216786 0.291084 0.140 Uiso 1 1 calc R U . . .
C79 C 0.4871(5) 1.2158(5) 0.2015(5) 0.090(4) Uani 1 1 d . . . . .
H79A H 0.515044 1.242667 0.199727 0.135 Uiso 1 1 calc R U . . .
H79B H 0.448550 1.232306 0.201236 0.135 Uiso 1 1 calc R U . . .
H79C H 0.502055 1.203651 0.172277 0.135 Uiso 1 1 calc R U . . .
C80 C 0.4331(5) 1.1275(5) 0.2557(5) 0.089(3) Uani 1 1 d . . . . .
H80A H 0.444108 1.117848 0.224941 0.134 Uiso 1 1 calc R U . . .
H80B H 0.395219 1.145760 0.258676 0.134 Uiso 1 1 calc R U . . .
H80C H 0.429349 1.094434 0.285355 0.134 Uiso 1 1 calc R U . . .
C81 C 0.6007(5) 1.0200(3) 0.3490(4) 0.060(2) Uani 1 1 d . . . . .
H81A H 0.582614 1.032634 0.378053 0.072 Uiso 1 1 calc R U . . .
H81B H 0.642709 1.012598 0.347845 0.072 Uiso 1 1 calc R U . . .
C82 C 0.6036(4) 0.9256(4) 0.3416(4) 0.061(2) Uani 1 1 d . . . . .
C83 C 0.5690(4) 0.9668(4) 0.3584(4) 0.060(2) Uani 1 1 d . . . . .
C84 C 0.5090(5) 0.9553(4) 0.3850(4) 0.072(3) Uani 1 1 d . . . . .
H84 H 0.487186 0.982696 0.396249 0.086 Uiso 1 1 calc R U . . .
C85 C 0.4779(5) 0.9050(4) 0.3968(5) 0.084(3) Uani 1 1 d . . . . .
C86 C 0.5132(5) 0.8659(4) 0.3763(5) 0.085(4) Uani 1 1 d . . . . .
H86 H 0.494578 0.833042 0.380784 0.102 Uiso 1 1 calc R U . . .
C87 C 0.5745(4) 0.8751(4) 0.3499(5) 0.072(3) Uani 1 1 d . . . . .
C88 C 0.4118(6) 0.8918(6) 0.4289(7) 0.118(4) Uani 1 1 d . . . . .
C89 C 0.3941(6) 0.9146(7) 0.4704(7) 0.136(5) Uani 1 1 d . . . . .
H89A H 0.410084 0.892607 0.498077 0.204 Uiso 1 1 calc R U . . .
H89B H 0.350792 0.914198 0.482890 0.204 Uiso 1 1 calc R U . . .
H89C H 0.409684 0.952039 0.457754 0.204 Uiso 1 1 calc R U . . .
C90 C 0.3733(7) 0.9299(11) 0.3876(9) 0.190(8) Uani 1 1 d . . . . .
H90A H 0.382144 0.968576 0.378797 0.285 Uiso 1 1 calc R U . . .
H90B H 0.330700 0.922434 0.403753 0.285 Uiso 1 1 calc R U . . .
H90C H 0.385123 0.920279 0.356797 0.285 Uiso 1 1 calc R U . . .
C91 C 0.3882(7) 0.8406(8) 0.4338(10) 0.198(9) Uani 1 1 d . . . . .
H91A H 0.397168 0.837137 0.400328 0.296 Uiso 1 1 calc R U . . .
H91B H 0.345160 0.838919 0.448977 0.296 Uiso 1 1 calc R U . . .
H91C H 0.406083 0.810977 0.455609 0.296 Uiso 1 1 calc R U . . .
C92 C 0.6110(5) 0.8321(4) 0.3319(4) 0.067(2) Uani 1 1 d . . . . .
H92A H 0.638395 0.849933 0.297826 0.081 Uiso 1 1 calc R U . . .
H92B H 0.584194 0.806938 0.328975 0.081 Uiso 1 1 calc R U . . .
C93 C 0.6984(4) 0.7712(3) 0.3506(4) 0.0571(19) Uani 1 1 d . . . . .
C94 C 0.7352(5) 0.7449(3) 0.3826(4) 0.062(2) Uani 1 1 d . . . . .
C95 C 0.7161(6) 0.7435(4) 0.4340(5) 0.079(3) Uani 1 1 d . . . . .
H95 H 0.740352 0.725804 0.455179 0.095 Uiso 1 1 calc R U . . .
C96 C 0.6633(6) 0.7666(4) 0.4556(4) 0.083(3) Uani 1 1 d D . . . .
C97 C 0.6317(5) 0.7946(4) 0.4206(4) 0.074(2) Uani 1 1 d . . . . .
H97 H 0.596896 0.812128 0.432914 0.089 Uiso 1 1 calc R U . . .
C98 C 0.6473(4) 0.7991(3) 0.3680(4) 0.061(2) Uani 1 1 d . . . . .
C99 C 0.6498(7) 0.7609(5) 0.5113(4) 0.118(5) Uani 1 1 d D . . . .
C100 C 0.6466(11) 0.8136(6) 0.5183(6) 0.206(10) Uani 1 1 d D . . . .
H10D H 0.685430 0.832418 0.502052 0.309 Uiso 1 1 calc R U . . .
H10E H 0.634900 0.808191 0.554605 0.309 Uiso 1 1 calc R U . . .
H10F H 0.617245 0.835639 0.503025 0.309 Uiso 1 1 calc R U . . .
C101 C 0.6965(10) 0.7360(10) 0.5401(7) 0.223(9) Uani 1 1 d D . . . .
H10G H 0.690569 0.696442 0.554619 0.335 Uiso 1 1 calc R U . . .
H10H H 0.691834 0.750753 0.567396 0.335 Uiso 1 1 calc R U . . .
H10I H 0.736353 0.745230 0.516586 0.335 Uiso 1 1 calc R U . . .
C102 C 0.5997(10) 0.7236(10) 0.5409(6) 0.282(12) Uani 1 1 d D . . . .
H10J H 0.606632 0.689866 0.533126 0.423 Uiso 1 1 calc R U . . .
H10K H 0.594735 0.715585 0.577004 0.423 Uiso 1 1 calc R U . . .
H10L H 0.563839 0.740083 0.532576 0.423 Uiso 1 1 calc R U . . .
C103 C 0.7910(4) 0.7167(4) 0.3631(4) 0.067(2) Uani 1 1 d . . . . .
H10M H 0.788163 0.710064 0.332619 0.080 Uiso 1 1 calc R U . . .
H10N H 0.791570 0.680768 0.389208 0.080 Uiso 1 1 calc R U . . .
C104 C 0.8618(4) 0.8053(4) 0.3189(4) 0.059(2) Uani 1 1 d . . . . .
C105 C 0.8509(4) 0.7472(4) 0.3492(4) 0.061(2) Uani 1 1 d . . . . .
C106 C 0.8978(5) 0.7171(4) 0.3660(4) 0.065(2) Uani 1 1 d . . . . .
H106 H 0.890924 0.679675 0.385649 0.078 Uiso 1 1 calc R U . . .
C107 C 0.9540(5) 0.7406(4) 0.3548(4) 0.064(2) Uani 1 1 d . . . . .
C108 C 0.9636(4) 0.7979(4) 0.3249(4) 0.061(2) Uani 1 1 d . . . . .
H108 H 1.000923 0.814756 0.317405 0.073 Uiso 1 1 calc R U . . .
C109 C 0.9192(4) 0.8287(4) 0.3067(4) 0.058(2) Uani 1 1 d . . . . .
C110 C 1.0059(5) 0.7064(4) 0.3740(4) 0.073(3) Uani 1 1 d . . . . .
C111 C 1.0579(7) 0.7065(7) 0.3303(6) 0.129(5) Uani 1 1 d . . . . .
H11C H 1.048492 0.683725 0.313089 0.193 Uiso 1 1 calc R U . . .
H11D H 1.092151 0.692165 0.342604 0.193 Uiso 1 1 calc R U . . .
H11E H 1.067232 0.743766 0.306506 0.193 Uiso 1 1 calc R U . . .
C112 C 0.9854(7) 0.6490(6) 0.4098(8) 0.151(7) Uani 1 1 d . . . . .
H11F H 0.949413 0.650532 0.436409 0.227 Uiso 1 1 calc R U . . .
H11G H 1.016547 0.631715 0.425321 0.227 Uiso 1 1 calc R U . . .
H11H H 0.976953 0.627782 0.390814 0.227 Uiso 1 1 calc R U . . .
C113 C 1.0282(8) 0.7353(6) 0.4041(7) 0.130(5) Uani 1 1 d . . . . .
H11I H 1.052635 0.767492 0.380264 0.195 Uiso 1 1 calc R U . . .
H11J H 1.051913 0.710286 0.424027 0.195 Uiso 1 1 calc R U . . .
H11K H 0.994197 0.746307 0.426787 0.195 Uiso 1 1 calc R U . . .
C114 C 0.9289(4) 0.8908(3) 0.2770(4) 0.056(2) Uani 1 1 d . . . . .
H11L H 0.967657 0.902229 0.277452 0.067 Uiso 1 1 calc R U . . .
H11M H 0.897992 0.910062 0.295260 0.067 Uiso 1 1 calc R U . . .
C115 C 0.9123(4) 0.9661(3) 0.1979(4) 0.0527(18) Uani 1 1 d . . . . .
C116 C 0.9275(4) 0.9101(3) 0.2208(4) 0.0556(19) Uani 1 1 d . . . . .
C117 C 0.9416(4) 0.8756(4) 0.1917(4) 0.059(2) Uani 1 1 d . . . . .
H117 H 0.950637 0.839215 0.207929 0.071 Uiso 1 1 calc R U . . .
C118 C 0.9431(4) 0.8912(4) 0.1403(4) 0.064(2) Uani 1 1 d . . . . .
C119 C 0.9263(4) 0.9454(4) 0.1193(4) 0.062(2) Uani 1 1 d . . . . .
H119 H 0.924704 0.957495 0.085305 0.075 Uiso 1 1 calc R U . . .
C120 C 0.9118(4) 0.9824(4) 0.1457(4) 0.0554(19) Uani 1 1 d . . . . .
C121 C 0.9613(5) 0.8539(5) 0.1064(5) 0.082(3) Uani 1 1 d . . . . .
C122 C 0.9842(6) 0.7974(5) 0.1372(6) 0.095(3) Uani 1 1 d . . . . .
H12A H 1.016529 0.804277 0.149101 0.143 Uiso 1 1 calc R U . . .
H12B H 0.998593 0.775812 0.114986 0.143 Uiso 1 1 calc R U . . .
H12C H 0.951617 0.777511 0.166274 0.143 Uiso 1 1 calc R U . . .
C123 C 1.0135(6) 0.8827(6) 0.0572(5) 0.105(4) Uani 1 1 d . . . . .
H12D H 0.999354 0.916134 0.036357 0.158 Uiso 1 1 calc R U . . .
H12E H 1.026727 0.858232 0.037691 0.158 Uiso 1 1 calc R U . . .
H12F H 1.046622 0.891639 0.067056 0.158 Uiso 1 1 calc R U . . .
C124 C 0.9079(5) 0.8439(5) 0.0908(4) 0.080(3) Uani 1 1 d . . . . .
H12G H 0.879035 0.819288 0.120200 0.120 Uiso 1 1 calc R U . . .
H12H H 0.921029 0.827475 0.064243 0.120 Uiso 1 1 calc R U . . .
H12I H 0.889425 0.878496 0.077826 0.120 Uiso 1 1 calc R U . . .
C125 C 0.8962(4) 1.0414(4) 0.1189(4) 0.057(2) Uani 1 1 d . . . . .
H12J H 0.916438 1.051218 0.082185 0.068 Uiso 1 1 calc R U . . .
H12K H 0.912789 1.065717 0.131348 0.068 Uiso 1 1 calc R U . . .
C126 C 0.7976(4) 1.0907(4) 0.1500(3) 0.0539(19) Uani 1 1 d . . . . .
C127 C 0.8285(4) 1.0535(4) 0.1256(4) 0.060(2) Uani 1 1 d . . . . .
C128 C 0.7986(5) 1.0304(4) 0.1010(4) 0.065(2) Uani 1 1 d . . . . .
H128 H 0.818817 1.004546 0.086639 0.078 Uiso 1 1 calc R U . . .
C129 C 0.7403(5) 1.0438(4) 0.0969(4) 0.073(2) Uani 1 1 d . . . . .
C130 C 0.7127(5) 1.0824(4) 0.1196(4) 0.067(2) Uani 1 1 d . . . . .
H130 H 0.674286 1.093377 0.116972 0.080 Uiso 1 1 calc R U . . .
C131 C 0.7388(4) 1.1059(4) 0.1459(4) 0.057(2) Uani 1 1 d . . . . .
C132 C 0.7069(6) 1.0175(6) 0.0719(5) 0.097(3) Uani 1 1 d . . . . .
C133 C 0.6462(7) 0.9882(7) 0.1115(7) 0.141(5) Uani 1 1 d . . . . .
H13A H 0.653871 0.964694 0.143064 0.212 Uiso 1 1 calc R U . . .
H13B H 0.629641 0.966309 0.097163 0.212 Uiso 1 1 calc R U . . .
H13C H 0.617993 1.015744 0.118428 0.212 Uiso 1 1 calc R U . . .
C134 C 0.7422(6) 0.9735(6) 0.0535(6) 0.105(4) Uani 1 1 d . . . . .
H13D H 0.776407 0.990440 0.024512 0.158 Uiso 1 1 calc R U . . .
H13E H 0.716817 0.954454 0.043143 0.158 Uiso 1 1 calc R U . . .
H13F H 0.755922 0.947620 0.080923 0.158 Uiso 1 1 calc R U . . .
C135 C 0.6908(8) 1.0633(6) 0.0281(6) 0.136(5) Uani 1 1 d . . . . .
H13G H 0.666005 1.089367 0.041538 0.204 Uiso 1 1 calc R U . . .
H13H H 0.669016 1.047567 0.012225 0.204 Uiso 1 1 calc R U . . .
H13I H 0.727090 1.081850 0.002922 0.204 Uiso 1 1 calc R U . . .
C136 C 0.7046(5) 1.1492(4) 0.1680(4) 0.060(2) Uani 1 1 d . . . . .
H13J H 0.732194 1.166329 0.178529 0.072 Uiso 1 1 calc R U . . .
H13K H 0.692584 1.177980 0.140614 0.072 Uiso 1 1 calc R U . . .
C141 C 0.7464(4) 0.7521(3) 0.1639(4) 0.0520(18) Uani 1 1 d . . . . .
C142 C 0.7964(4) 0.7257(4) 0.1418(4) 0.0567(19) Uani 1 1 d . . . . .
C143 C 0.8091(5) 0.7291(4) 0.0914(4) 0.061(2) Uani 1 1 d . . . . .
H143 H 0.843329 0.712045 0.077491 0.073 Uiso 1 1 calc R U . . .
C144 C 0.7729(5) 0.7569(4) 0.0597(4) 0.070(2) Uani 1 1 d . . . . .
C145 C 0.7212(5) 0.7802(4) 0.0834(4) 0.067(2) Uani 1 1 d . . . . .
H145 H 0.694511 0.797066 0.064333 0.080 Uiso 1 1 calc R U . . .
C146 C 0.7074(5) 0.7795(4) 0.1348(4) 0.067(2) Uani 1 1 d . . . . .
C147 C 0.7908(6) 0.7578(5) 0.0036(4) 0.091(3) Uani 1 1 d . . . . .
C148 C 0.8513(7) 0.7885(7) -0.0228(5) 0.129(5) Uani 1 1 d . . . . .
H14A H 0.854087 0.815502 -0.007384 0.194 Uiso 1 1 calc R U . . .
H14B H 0.855068 0.806907 -0.058920 0.194 Uiso 1 1 calc R U . . .
H14C H 0.883120 0.762710 -0.019026 0.194 Uiso 1 1 calc R U . . .
C149 C 0.7443(7) 0.7881(6) -0.0238(5) 0.110(4) Uani 1 1 d . . . . .
H14D H 0.705254 0.770265 -0.005264 0.165 Uiso 1 1 calc R U . . .
H14E H 0.755763 0.787201 -0.058406 0.165 Uiso 1 1 calc R U . . .
H14F H 0.742742 0.825965 -0.025048 0.165 Uiso 1 1 calc R U . . .
C150 C 0.7989(6) 0.7001(6) 0.0014(5) 0.094(3) Uani 1 1 d . . . . .
H15A H 0.828053 0.681680 0.018906 0.140 Uiso 1 1 calc R U . . .
H15B H 0.812766 0.701918 -0.034021 0.140 Uiso 1 1 calc R U . . .
H15C H 0.760924 0.679714 0.017966 0.140 Uiso 1 1 calc R U . . .
C151 C 0.6522(4) 0.8070(4) 0.1560(5) 0.070(3) Uani 1 1 d . . . . .
H15D H 0.649831 0.842413 0.129837 0.083 Uiso 1 1 calc R U . . .
H15E H 0.657214 0.814681 0.185318 0.083 Uiso 1 1 calc R U . . .
C152 C 0.5832(4) 0.7182(3) 0.2017(4) 0.0528(19) Uani 1 1 d . . . . .
C153 C 0.5908(4) 0.7748(3) 0.1737(4) 0.055(2) Uani 1 1 d . . . . .
C154 C 0.5416(4) 0.8035(4) 0.1612(4) 0.063(2) Uani 1 1 d . . . . .
H154 H 0.547282 0.841273 0.142334 0.076 Uiso 1 1 calc R U . . .
C155 C 0.4844(4) 0.7803(4) 0.1745(4) 0.062(2) Uani 1 1 d . . . . .
C156 C 0.4776(4) 0.7238(3) 0.2031(4) 0.054(2) Uani 1 1 d . . . . .
H156 H 0.439814 0.706625 0.213029 0.065 Uiso 1 1 calc R U . . .
C157 C 0.5252(4) 0.6916(3) 0.2177(3) 0.0511(19) Uani 1 1 d . . . . .
C158 C 0.4312(5) 0.8125(4) 0.1587(5) 0.073(3) Uani 1 1 d . . . . .
C159 C 0.3801(6) 0.8093(6) 0.2071(6) 0.122(5) Uani 1 1 d . . . . .
H15F H 0.367029 0.771355 0.226233 0.183 Uiso 1 1 calc R U . . .
H15G H 0.346871 0.830349 0.197471 0.183 Uiso 1 1 calc R U . . .
H15H H 0.394165 0.824336 0.228216 0.183 Uiso 1 1 calc R U . . .
C160 C 0.4483(6) 0.8725(5) 0.1255(6) 0.106(4) Uani 1 1 d . . . . .
H16A H 0.461868 0.890655 0.144573 0.159 Uiso 1 1 calc R U . . .
H16B H 0.413673 0.890839 0.116028 0.159 Uiso 1 1 calc R U . . .
H16C H 0.480078 0.874041 0.094786 0.159 Uiso 1 1 calc R U . . .
C161 C 0.4073(6) 0.7867(5) 0.1274(6) 0.097(4) Uani 1 1 d . . . . .
H16D H 0.440519 0.780333 0.100924 0.146 Uiso 1 1 calc R U . . .
H16E H 0.379921 0.811460 0.111721 0.146 Uiso 1 1 calc R U . . .
H16F H 0.386557 0.752136 0.149794 0.146 Uiso 1 1 calc R U . . .
C162 C 0.5165(4) 0.6300(3) 0.2462(3) 0.0520(19) Uani 1 1 d . . . . .
H16G H 0.544508 0.611444 0.225137 0.062 Uiso 1 1 calc R U . . .
H16H H 0.475965 0.619372 0.248878 0.062 Uiso 1 1 calc R U . . .
C163 C 0.5401(4) 0.5529(4) 0.3185(4) 0.057(2) Uani 1 1 d . . . . .
C164 C 0.5246(4) 0.6081(4) 0.2997(4) 0.055(2) Uani 1 1 d . . . . .
C165 C 0.5152(5) 0.6405(4) 0.3328(4) 0.068(3) Uani 1 1 d . . . . .
H165 H 0.504576 0.677240 0.320430 0.081 Uiso 1 1 calc R U . . .
C166 C 0.5210(6) 0.6196(4) 0.3821(4) 0.079(3) Uani 1 1 d . . . . .
C167 C 0.5377(6) 0.5654(4) 0.3988(4) 0.087(3) Uani 1 1 d . . . . .
H167 H 0.542121 0.550773 0.431969 0.104 Uiso 1 1 calc R U . . .
C168 C 0.5481(5) 0.5315(4) 0.3696(4) 0.068(2) Uani 1 1 d . . . . .
C369 C 0.5110(7) 0.6539(5) 0.4182(4) 0.098(3) Uani 1 1 d . . . . .
C370 C 0.4635(7) 0.6230(5) 0.4699(4) 0.101(4) Uani 1 1 d . . . . .
H37A H 0.424786 0.623089 0.464026 0.151 Uiso 1 1 calc R U . . .
H37B H 0.461065 0.641397 0.494244 0.151 Uiso 1 1 calc R U . . .
H37C H 0.475291 0.585475 0.483389 0.151 Uiso 1 1 calc R U . . .
C371 C 0.4863(7) 0.7101(4) 0.3960(4) 0.107(4) Uani 1 1 d . . . . .
H37D H 0.516733 0.732578 0.366390 0.160 Uiso 1 1 calc R U . . .
H37E H 0.474805 0.727733 0.421618 0.160 Uiso 1 1 calc R U . . .
H37F H 0.451556 0.705739 0.385705 0.160 Uiso 1 1 calc R U . . .
C372 C 0.5704(7) 0.6592(6) 0.4302(5) 0.118(4) Uani 1 1 d . . . . .
H37G H 0.583377 0.622900 0.446654 0.177 Uiso 1 1 calc R U . . .
H37H H 0.563921 0.680386 0.452791 0.177 Uiso 1 1 calc R U . . .
H37I H 0.600819 0.677509 0.398572 0.177 Uiso 1 1 calc R U . . .
C173 C 0.5647(6) 0.4720(4) 0.3912(4) 0.085(3) Uani 1 1 d . . . . .
H17A H 0.547384 0.450074 0.376888 0.103 Uiso 1 1 calc R U . . .
H17B H 0.545984 0.458794 0.428304 0.103 Uiso 1 1 calc R U . . .
C174 C 0.6598(6) 0.4264(4) 0.3540(4) 0.078(2) Uani 1 1 d . . . . .
C175 C 0.6318(7) 0.4609(4) 0.3813(4) 0.082(3) Uani 1 1 d . . . . .
C176 C 0.6642(8) 0.4850(4) 0.4035(5) 0.103(3) Uani 1 1 d . . . . .
H176 H 0.644904 0.509713 0.419744 0.123 Uiso 1 1 calc R U . . .
C177 C 0.7224(8) 0.4733(5) 0.4022(5) 0.113(4) Uani 1 1 d . . . . .
C178 C 0.7513(7) 0.4365(5) 0.3760(5) 0.110(4) Uani 1 1 d . . . . .
H178 H 0.791293 0.427680 0.374509 0.131 Uiso 1 1 calc R U . . .
C179 C 0.7200(6) 0.4131(4) 0.3521(5) 0.089(3) Uani 1 1 d . . . . .
C180 C 0.7588(10) 0.4968(7) 0.4280(7) 0.156(5) Uani 1 1 d . . . . .
C181 C 0.8107(9) 0.5291(7) 0.3898(7) 0.158(5) Uani 1 1 d . . . . .
H18A H 0.828380 0.510963 0.365055 0.237 Uiso 1 1 calc R U . . .
H18B H 0.839931 0.532338 0.406442 0.237 Uiso 1 1 calc R U . . .
H18C H 0.798443 0.565312 0.372446 0.237 Uiso 1 1 calc R U . . .
C182 C 0.7194(11) 0.5405(8) 0.4521(7) 0.188(7) Uani 1 1 d . . . . .
H18D H 0.695687 0.561305 0.429892 0.282 Uiso 1 1 calc R U . . .
H18E H 0.745926 0.565405 0.455067 0.282 Uiso 1 1 calc R U . . .
H18F H 0.693036 0.520935 0.485714 0.282 Uiso 1 1 calc R U . . .
C183 C 0.7682(13) 0.4518(8) 0.4742(8) 0.250(9) Uani 1 1 d . . . . .
H18G H 0.736736 0.423709 0.487062 0.375 Uiso 1 1 calc R U . . .
H18H H 0.767081 0.466858 0.500650 0.375 Uiso 1 1 calc R U . . .
H18I H 0.806704 0.435759 0.464750 0.375 Uiso 1 1 calc R U . . .
C184 C 0.7544(6) 0.3732(4) 0.3252(5) 0.096(3) Uani 1 1 d . . . . .
H18J H 0.769147 0.343472 0.350214 0.115 Uiso 1 1 calc R U . . .
H18K H 0.726203 0.356647 0.314869 0.115 Uiso 1 1 calc R U . . .
C185 C 0.7991(5) 0.4423(4) 0.2346(5) 0.073(2) Uani 1 1 d . . . . .
C186 C 0.8068(6) 0.3984(4) 0.2787(6) 0.094(3) Uani 1 1 d . . . . .
C187 C 0.8633(7) 0.3778(5) 0.2786(7) 0.119(4) Uani 1 1 d . . . . .
H187 H 0.868702 0.350204 0.307953 0.142 Uiso 1 1 calc R U . . .
C188 C 0.9156(6) 0.3992(6) 0.2322(8) 0.139(5) Uani 1 1 d D . . . .
C189 C 0.9049(6) 0.4415(5) 0.1914(7) 0.119(4) Uani 1 1 d . . . . .
H189 H 0.936929 0.455875 0.161718 0.143 Uiso 1 1 calc R U . . .
C190 C 0.8483(5) 0.4642(4) 0.1922(6) 0.085(3) Uani 1 1 d . . . . .
C197 C 0.8435(5) 0.5106(4) 0.1438(5) 0.077(3) Uani 1 1 d . . . . .
H19D H 0.862421 0.499541 0.113899 0.092 Uiso 1 1 calc R U . . .
H19E H 0.801183 0.516616 0.145535 0.092 Uiso 1 1 calc R U . . .
C198 C 0.8418(4) 0.6031(4) 0.1591(4) 0.059(2) Uani 1 1 d . . . . .
C199 C 0.8733(5) 0.5642(4) 0.1369(4) 0.068(2) Uani 1 1 d . . . . .
C200 C 0.9348(5) 0.5762(5) 0.1079(5) 0.089(3) Uani 1 1 d . . . . .
H200 H 0.955082 0.551442 0.092036 0.107 Uiso 1 1 calc R U . . .
C201 C 0.9665(5) 0.6232(6) 0.1019(6) 0.103(4) Uani 1 1 d D . . . .
C202 C 0.9327(5) 0.6584(5) 0.1272(5) 0.082(3) Uani 1 1 d . . . . .
H202 H 0.952492 0.689157 0.126020 0.099 Uiso 1 1 calc R U . . .
C203 C 0.8743(4) 0.6504(4) 0.1527(4) 0.060(2) Uani 1 1 d . . . . .
C208 C 0.8374(4) 0.6929(4) 0.1751(4) 0.056(2) Uani 1 1 d . . . . .
H20D H 0.864713 0.718510 0.176787 0.068 Uiso 1 1 calc R U . . .
H20E H 0.812543 0.673716 0.209978 0.068 Uiso 1 1 calc R U . . .
C211 C 0.6351(4) 0.5942(3) 0.1025(3) 0.0462(16) Uani 1 1 d . . . . .
C212 C 0.6720(4) 0.5535(4) 0.0848(3) 0.0517(18) Uani 1 1 d . . . . .
C213 C 0.6947(4) 0.5640(4) 0.0317(4) 0.057(2) Uani 1 1 d . . . . .
H213 H 0.719220 0.537772 0.020599 0.069 Uiso 1 1 calc R U . . .
C214 C 0.6826(5) 0.6113(4) -0.0054(4) 0.064(2) Uani 1 1 d . . . . .
C215 C 0.6473(4) 0.6504(4) 0.0127(4) 0.059(2) Uani 1 1 d . . . . .
H215 H 0.638705 0.682536 -0.011449 0.071 Uiso 1 1 calc R U . . .
C216 C 0.6241(4) 0.6443(4) 0.0651(3) 0.0526(19) Uani 1 1 d . . . . .
C217 C 0.7056(5) 0.6179(5) -0.0633(4) 0.075(3) Uani 1 1 d . . . . .
C218 C 0.7728(6) 0.6065(6) -0.0784(5) 0.106(4) Uani 1 1 d . . . . .
H21D H 0.794226 0.628575 -0.067558 0.159 Uiso 1 1 calc R U . . .
H21E H 0.787609 0.615779 -0.115202 0.159 Uiso 1 1 calc R U . . .
H21F H 0.778821 0.567929 -0.061828 0.159 Uiso 1 1 calc R U . . .
C219 C 0.6694(6) 0.5785(5) -0.0738(4) 0.090(3) Uani 1 1 d . . . . .
H21G H 0.676160 0.540958 -0.054582 0.135 Uiso 1 1 calc R U . . .
H21H H 0.682024 0.583840 -0.110061 0.135 Uiso 1 1 calc R U . . .
H21I H 0.627180 0.585859 -0.063349 0.135 Uiso 1 1 calc R U . . .
C220 C 0.6973(8) 0.6783(6) -0.0967(4) 0.116(5) Uani 1 1 d . . . . .
H22C H 0.655029 0.684842 -0.092361 0.174 Uiso 1 1 calc R U . . .
H22D H 0.717453 0.683757 -0.132466 0.174 Uiso 1 1 calc R U . . .
H22E H 0.714369 0.703615 -0.086122 0.174 Uiso 1 1 calc R U . . .
C221 C 0.5884(4) 0.6904(4) 0.0805(4) 0.054(2) Uani 1 1 d . . . . .
H22F H 0.573815 0.678539 0.117956 0.065 Uiso 1 1 calc R U . . .
H22G H 0.615086 0.722587 0.068696 0.065 Uiso 1 1 calc R U . . .
C222 C 0.4830(4) 0.6712(3) 0.0815(3) 0.0489(18) Uani 1 1 d . . . . .
C223 C 0.5359(4) 0.7065(4) 0.0591(3) 0.0508(19) Uani 1 1 d . . . . .
C224 C 0.5369(4) 0.7547(4) 0.0172(3) 0.055(2) Uani 1 1 d . . . . .
H224 H 0.571441 0.777634 0.002157 0.066 Uiso 1 1 calc R U . . .
C225 C 0.4873(4) 0.7698(4) -0.0030(4) 0.061(2) Uani 1 1 d . . . . .
C226 C 0.4369(4) 0.7344(4) 0.0197(3) 0.055(2) Uani 1 1 d . . . . .
H226 H 0.403691 0.743689 0.006845 0.066 Uiso 1 1 calc R U . . .
C227 C 0.4340(4) 0.6850(4) 0.0613(3) 0.0518(19) Uani 1 1 d . . . . .
C228 C 0.4917(5) 0.8246(4) -0.0491(4) 0.075(3) Uani 1 1 d . . . . .
C229 C 0.5504(6) 0.8268(6) -0.0914(5) 0.096(4) Uani 1 1 d . . . . .
H22H H 0.583934 0.822377 -0.077281 0.145 Uiso 1 1 calc R U . . .
H22I H 0.554646 0.861932 -0.118839 0.145 Uiso 1 1 calc R U . . .
H22J H 0.549667 0.797520 -0.104725 0.145 Uiso 1 1 calc R U . . .
C230 C 0.4900(6) 0.8722(5) -0.0310(5) 0.098(4) Uani 1 1 d . . . . .
H23A H 0.454576 0.868567 -0.002308 0.147 Uiso 1 1 calc R U . . .
H23B H 0.488766 0.906106 -0.058613 0.147 Uiso 1 1 calc R U . . .
H23C H 0.525402 0.872726 -0.020335 0.147 Uiso 1 1 calc R U . . .
C231 C 0.4379(5) 0.8281(4) -0.0709(4) 0.080(3) Uani 1 1 d . . . . .
H23D H 0.440259 0.799477 -0.085646 0.120 Uiso 1 1 calc R U . . .
H23E H 0.438849 0.863672 -0.097106 0.120 Uiso 1 1 calc R U . . .
H23F H 0.400810 0.823245 -0.043545 0.120 Uiso 1 1 calc R U . . .
C232 C 0.3773(4) 0.6476(4) 0.0851(3) 0.0494(18) Uani 1 1 d . . . . .
H23G H 0.356403 0.653385 0.059132 0.059 Uiso 1 1 calc R U . . .
H23H H 0.389035 0.609279 0.095195 0.059 Uiso 1 1 calc R U . . .
C233 C 0.3424(4) 0.6312(3) 0.1807(3) 0.0491(18) Uani 1 1 d . . . . .
C234 C 0.3340(4) 0.6578(3) 0.1319(3) 0.0496(18) Uani 1 1 d . . . . .
C235 C 0.2877(4) 0.6951(4) 0.1265(4) 0.056(2) Uani 1 1 d . . . . .
H235 H 0.282145 0.712009 0.093925 0.067 Uiso 1 1 calc R U . . .
C236 C 0.2491(5) 0.7082(4) 0.1683(4) 0.067(2) Uani 1 1 d . . . . .
C237 C 0.2611(5) 0.6826(4) 0.2170(4) 0.063(2) Uani 1 1 d . . . . .
H237 H 0.237588 0.691528 0.245357 0.076 Uiso 1 1 calc R U . . .
C238 C 0.3074(4) 0.6444(4) 0.2235(4) 0.054(2) Uani 1 1 d . . . . .
C239 C 0.1996(6) 0.7489(6) 0.1609(5) 0.094(3) Uani 1 1 d . . . . .
C240 C 0.2289(10) 0.8076(7) 0.1244(11) 0.223(10) Uani 1 1 d . . . . .
H24A H 0.240786 0.825673 0.144403 0.335 Uiso 1 1 calc R U . . .
H24B H 0.199949 0.829552 0.108568 0.335 Uiso 1 1 calc R U . . .
H24C H 0.263687 0.803314 0.098130 0.335 Uiso 1 1 calc R U . . .
C241 C 0.1666(8) 0.7398(9) 0.1301(8) 0.187(6) Uani 1 1 d . . . . .
H24D H 0.190821 0.751652 0.094631 0.280 Uiso 1 1 calc R U . . .
H24E H 0.130349 0.760536 0.133149 0.280 Uiso 1 1 calc R U . . .
H24F H 0.156323 0.701015 0.141574 0.280 Uiso 1 1 calc R U . . .
C242 C 0.1657(9) 0.7608(8) 0.2069(7) 0.184(7) Uani 1 1 d . . . . .
H24G H 0.143527 0.727987 0.232120 0.277 Uiso 1 1 calc R U . . .
H24H H 0.138029 0.789707 0.198217 0.277 Uiso 1 1 calc R U . . .
H24I H 0.193091 0.772565 0.220964 0.277 Uiso 1 1 calc R U . . .
C243 C 0.3237(4) 0.6248(3) 0.2744(3) 0.0524(19) Uani 1 1 d . . . . .
H24J H 0.312151 0.653066 0.290392 0.063 Uiso 1 1 calc R U . . .
H24K H 0.367272 0.622127 0.266671 0.063 Uiso 1 1 calc R U . . .
C244 C 0.3317(4) 0.5224(3) 0.3238(3) 0.0530(19) Uani 1 1 d . . . . .
C245 C 0.2949(4) 0.5694(4) 0.3139(3) 0.0520(18) Uani 1 1 d . . . . .
C246 C 0.2362(4) 0.5656(4) 0.3440(4) 0.060(2) Uani 1 1 d . . . . .
H246 H 0.212143 0.596226 0.336719 0.072 Uiso 1 1 calc R U . . .
C247 C 0.2108(5) 0.5175(4) 0.3856(4) 0.064(2) Uani 1 1 d . . . . .
C248 C 0.2476(5) 0.4718(4) 0.3956(4) 0.065(2) Uani 1 1 d . . . . .
H248 H 0.231634 0.439227 0.422507 0.079 Uiso 1 1 calc R U . . .
C249 C 0.3085(5) 0.4741(4) 0.3658(4) 0.064(2) Uani 1 1 d . . . . .
C250 C 0.1438(5) 0.5154(5) 0.4172(4) 0.077(3) Uani 1 1 d . . . . .
C251 C 0.1323(5) 0.5665(5) 0.4348(5) 0.085(3) Uani 1 1 d . . . . .
H25A H 0.157843 0.565751 0.455906 0.128 Uiso 1 1 calc R U . . .
H25B H 0.090703 0.565854 0.454439 0.128 Uiso 1 1 calc R U . . .
H25C H 0.141072 0.599765 0.405018 0.128 Uiso 1 1 calc R U . . .
C252 C 0.1036(6) 0.5169(7) 0.3839(5) 0.118(5) Uani 1 1 d . . . . .
H25D H 0.113513 0.549537 0.353527 0.177 Uiso 1 1 calc R U . . .
H25E H 0.062102 0.517613 0.403065 0.177 Uiso 1 1 calc R U . . .
H25F H 0.109697 0.484552 0.373864 0.177 Uiso 1 1 calc R U . . .
C253 C 0.1286(6) 0.4635(5) 0.4671(5) 0.091(3) Uani 1 1 d . . . . .
H25G H 0.134660 0.430610 0.457952 0.136 Uiso 1 1 calc R U . . .
H25H H 0.087240 0.464276 0.486577 0.136 Uiso 1 1 calc R U . . .
H25I H 0.154575 0.463570 0.487676 0.136 Uiso 1 1 calc R U . . .
C254 C 0.3499(5) 0.4267(4) 0.3786(4) 0.066(2) Uani 1 1 d . . . . .
H25J H 0.328488 0.398673 0.410753 0.080 Uiso 1 1 calc R U . . .
H25K H 0.384286 0.440118 0.384387 0.080 Uiso 1 1 calc R U . . .
C255 C 0.4373(4) 0.3967(3) 0.3152(3) 0.0516(18) Uani 1 1 d . . . . .
C256 C 0.3732(4) 0.3995(3) 0.3378(4) 0.0550(19) Uani 1 1 d . . . . .
C257 C 0.3324(5) 0.3773(3) 0.3219(4) 0.059(2) Uani 1 1 d . . . . .
H257 H 0.291333 0.380094 0.336673 0.071 Uiso 1 1 calc R U . . .
C258 C 0.3500(4) 0.3512(4) 0.2850(4) 0.060(2) Uani 1 1 d . . . . .
C259 C 0.4123(4) 0.3446(3) 0.2665(4) 0.055(2) Uani 1 1 d . . . . .
H259 H 0.425663 0.324455 0.244243 0.066 Uiso 1 1 calc R U . . .
C260 C 0.4550(4) 0.3673(3) 0.2804(3) 0.0495(17) Uani 1 1 d . . . . .
C261 C 0.3028(5) 0.3274(4) 0.2695(4) 0.067(2) Uani 1 1 d . . . . .
C262 C 0.2600(8) 0.3700(6) 0.2501(8) 0.150(6) Uani 1 1 d . . . . .
H26A H 0.242520 0.387843 0.275060 0.225 Uiso 1 1 calc R U . . .
H26B H 0.228506 0.352387 0.244805 0.225 Uiso 1 1 calc R U . . .
H26C H 0.281450 0.397109 0.217978 0.225 Uiso 1 1 calc R U . . .
C263 C 0.2661(7) 0.2814(7) 0.3149(6) 0.142(6) Uani 1 1 d . . . . .
H26D H 0.290823 0.262355 0.336783 0.214 Uiso 1 1 calc R U . . .
H26E H 0.251697 0.255857 0.302882 0.214 Uiso 1 1 calc R U . . .
H26F H 0.232313 0.296632 0.334109 0.214 Uiso 1 1 calc R U . . .
C264 C 0.3298(6) 0.3002(7) 0.2300(6) 0.115(4) Uani 1 1 d . . . . .
H26G H 0.353103 0.327248 0.198715 0.173 Uiso 1 1 calc R U . . .
H26H H 0.298100 0.284742 0.223103 0.173 Uiso 1 1 calc R U . . .
H26I H 0.355518 0.271251 0.242969 0.173 Uiso 1 1 calc R U . . .
C265 C 0.5218(4) 0.3564(4) 0.2607(3) 0.0544(19) Uani 1 1 d . . . . .
H26J H 0.542523 0.363240 0.282900 0.065 Uiso 1 1 calc R U . . .
H26K H 0.525514 0.317428 0.264682 0.065 Uiso 1 1 calc R U . . .
C266 C 0.5982(4) 0.4337(3) 0.1920(3) 0.0483(17) Uani 1 1 d . . . . .
C267 C 0.5544(4) 0.3892(3) 0.2061(3) 0.0487(17) Uani 1 1 d . . . . .
C268 C 0.5472(4) 0.3736(3) 0.1658(3) 0.0501(18) Uani 1 1 d . . . . .
H268 H 0.519126 0.345218 0.174602 0.060 Uiso 1 1 calc R U . . .
C269 C 0.5785(4) 0.3972(4) 0.1142(4) 0.0526(18) Uani 1 1 d . . . . .
C270 C 0.6221(4) 0.4382(3) 0.1035(4) 0.0509(19) Uani 1 1 d . . . . .
H270 H 0.645578 0.454011 0.069379 0.061 Uiso 1 1 calc R U . . .
C271 C 0.6325(4) 0.4566(3) 0.1403(3) 0.0463(17) Uani 1 1 d . . . . .
C272 C 0.5704(4) 0.3751(4) 0.0736(4) 0.058(2) Uani 1 1 d . . . . .
C273 C 0.5913(5) 0.4174(5) 0.0195(4) 0.072(3) Uani 1 1 d . . . . .
H27A H 0.569896 0.450973 0.018333 0.108 Uiso 1 1 calc R U . . .
H27B H 0.583502 0.402848 -0.004638 0.108 Uiso 1 1 calc R U . . .
H27C H 0.633920 0.424990 0.010671 0.108 Uiso 1 1 calc R U . . .
C274 C 0.5035(5) 0.3607(5) 0.0842(4) 0.075(3) Uani 1 1 d . . . . .
H27D H 0.489440 0.332414 0.117493 0.113 Uiso 1 1 calc R U . . .
H27E H 0.499176 0.347388 0.058027 0.113 Uiso 1 1 calc R U . . .
H27F H 0.480113 0.393170 0.083593 0.113 Uiso 1 1 calc R U . . .
C275 C 0.6079(6) 0.3235(5) 0.0753(5) 0.090(3) Uani 1 1 d . . . . .
H27G H 0.649700 0.333008 0.068359 0.135 Uiso 1 1 calc R U . . .
H27H H 0.603561 0.309389 0.049737 0.135 Uiso 1 1 calc R U . . .
H27I H 0.594179 0.295777 0.108988 0.135 Uiso 1 1 calc R U . . .
C276 C 0.6825(4) 0.5004(3) 0.1229(3) 0.0487(18) Uani 1 1 d . . . . .
H27J H 0.686059 0.507423 0.152955 0.058 Uiso 1 1 calc R U . . .
H27K H 0.720504 0.486073 0.107718 0.058 Uiso 1 1 calc R U . . .
C305 C 0.3628(7) 0.6076(8) 0.3988(6) 0.113(4) Uani 1 1 d . . . . .
C306 C 0.3843(6) 0.5531(6) 0.4036(5) 0.100(4) Uani 1 1 d . . . . .
H30J H 0.406116 0.551872 0.370025 0.150 Uiso 1 1 calc R U . . .
H30K H 0.350574 0.527026 0.418534 0.150 Uiso 1 1 calc R U . . .
H30L H 0.410521 0.543602 0.425441 0.150 Uiso 1 1 calc R U . . .
C307 C 0.1942(8) 0.9851(7) 0.3414(8) 0.136(5) Uani 1 1 d . . . . .
C308 C 0.2387(8) 0.9588(7) 0.3163(8) 0.146(6) Uani 1 1 d . . . . .
H30M H 0.239908 0.921089 0.338261 0.218 Uiso 1 1 calc R U . . .
H30N H 0.276879 0.977343 0.307646 0.218 Uiso 1 1 calc R U . . .
H30O H 0.230794 0.959280 0.285241 0.218 Uiso 1 1 calc R U . . .
C309 C 0.9641(8) 0.9426(7) 0.5545(7) 0.129(5) Uani 1 1 d . . . . .
C310 C 0.9161(7) 0.9247(6) 0.5397(6) 0.114(5) Uani 1 1 d . . . . .
H31J H 0.924388 0.888591 0.537070 0.171 Uiso 1 1 calc R U . . .
H31K H 0.913898 0.950536 0.506978 0.171 Uiso 1 1 calc R U . . .
H31L H 0.878213 0.923242 0.565478 0.171 Uiso 1 1 calc R U . . .
C311 C 0.6839(5) 0.3208(5) 0.2150(5) 0.084(3) Uani 1 1 d . . . . .
C312 C 0.6718(7) 0.2837(6) 0.1896(7) 0.148(5) Uani 1 1 d . . . . .
H31D H 0.654689 0.249039 0.215354 0.222 Uiso 1 1 calc R U . . .
H31E H 0.708938 0.277226 0.166744 0.222 Uiso 1 1 calc R U . . .
H31F H 0.643933 0.300585 0.170162 0.222 Uiso 1 1 calc R U . . .
C313 C 0.4757(6) 0.5191(5) 0.0858(5) 0.071(3) Uani 1 1 d . . . . .
C314 C 0.5289(4) 0.5508(4) 0.0459(4) 0.070(3) Uani 1 1 d . . . . .
H31M H 0.521575 0.589713 0.037197 0.105 Uiso 1 1 calc R U . . .
H31N H 0.536396 0.540592 0.015592 0.105 Uiso 1 1 calc R U . . .
H31O H 0.563537 0.542642 0.058822 0.105 Uiso 1 1 calc R U . . .
C315 C 0.5363(8) 0.9330(6) 0.5233(7) 0.118(5) Uani 1 1 d . . . . .
C316 C 0.5875(7) 0.9478(7) 0.4790(6) 0.118(5) Uani 1 1 d . . . . .
H31P H 0.591357 0.987435 0.463412 0.177 Uiso 1 1 calc R U . . .
H31Q H 0.582633 0.932121 0.454511 0.177 Uiso 1 1 calc R U . . .
H31R H 0.623258 0.933782 0.488993 0.177 Uiso 1 1 calc R U . . .
N4 N 0.3470(7) 0.6526(7) 0.3944(6) 0.151(5) Uani 1 1 d . . . . .
N5 N 0.1529(7) 1.0076(7) 0.3651(8) 0.170(6) Uani 1 1 d . . . . .
N6 N 1.0044(8) 0.9534(7) 0.5699(8) 0.184(7) Uani 1 1 d . . . . .
N7 N 0.6942(4) 0.3494(3) 0.2324(4) 0.080(2) Uani 1 1 d . . . . .
N8 N 0.4347(5) 0.4951(4) 0.1171(4) 0.087(3) Uani 1 1 d . . . . .
N9 N 0.4948(7) 0.9208(6) 0.5578(6) 0.144(5) Uani 1 1 d . . . . .
O1 O 0.9710(3) 1.1040(2) 0.1875(2) 0.0530(14) Uani 1 1 d . . . . .
O2 O 0.8370(3) 1.0753(2) 0.2797(2) 0.0505(13) Uani 1 1 d . . . . .
O3 O 0.8232(3) 0.9434(2) 0.3594(2) 0.0555(14) Uani 1 1 d . . . . .
O4 O 0.9482(3) 0.9035(3) 0.3981(2) 0.0642(16) Uani 1 1 d D . . . .
H4 H 0.9772(19) 0.8998(17) 0.3731(8) 0.096 Uiso 1 1 d D U . . .
O5 O 1.0482(3) 0.9280(2) 0.3357(2) 0.0612(16) Uani 1 1 d . . . . .
O6 O 1.0544(3) 0.9973(2) 0.2273(2) 0.0533(14) Uani 1 1 d . . . . .
O7 O 0.7051(3) 1.0608(2) 0.2620(2) 0.0518(13) Uani 1 1 d . . . . .
O8 O 0.6640(3) 0.9321(2) 0.3191(3) 0.0574(15) Uani 1 1 d . . . . .
O9 O 0.7141(3) 0.7718(2) 0.3008(3) 0.0588(15) Uani 1 1 d . . . . .
O10 O 0.8163(3) 0.8363(2) 0.3000(2) 0.0559(15) Uani 1 1 d . . . . .
O11 O 0.9012(3) 1.0014(2) 0.2239(2) 0.0499(13) Uani 1 1 d . . . . .
O12 O 0.8249(3) 1.1121(2) 0.1750(2) 0.0564(14) Uani 1 1 d . . . . .
O13 O 0.9557(3) 1.0143(2) 0.3068(2) 0.0526(14) Uani 1 1 d . . . . .
O14 O 0.7818(3) 0.9526(2) 0.2714(2) 0.0503(13) Uani 1 1 d . . . . .
O15 O 0.7355(3) 0.7496(2) 0.2134(2) 0.0531(14) Uani 1 1 d . . . . .
O16 O 0.6293(2) 0.6864(2) 0.2161(2) 0.0480(13) Uani 1 1 d . . . . .
O17 O 0.5483(3) 0.5200(2) 0.2896(2) 0.0524(13) Uani 1 1 d . . . . .
O18 O 0.6310(3) 0.4045(2) 0.3297(3) 0.0657(16) Uani 1 1 d . . . . .
O19 O 0.7438(3) 0.4640(2) 0.2365(3) 0.0654(16) Uani 1 1 d . . . . .
O20 O 0.7818(3) 0.5947(2) 0.1852(2) 0.0578(15) Uani 1 1 d . . . . .
O21 O 0.6138(3) 0.5858(2) 0.1534(2) 0.0479(12) Uani 1 1 d . . . . .
O22 O 0.4833(3) 0.6241(2) 0.1217(2) 0.0501(13) Uani 1 1 d . . . . .
O23 O 0.3874(3) 0.5939(2) 0.1868(2) 0.0528(14) Uani 1 1 d . . . . .
O24 O 0.3890(3) 0.5233(2) 0.2939(2) 0.0517(13) Uani 1 1 d . . . . .
O25 O 0.4763(3) 0.4199(2) 0.3275(2) 0.0530(14) Uani 1 1 d D . . . .
O26 O 0.6065(3) 0.4500(2) 0.2297(2) 0.0464(12) Uani 1 1 d . . . . .
O27 O 0.6664(3) 0.5707(2) 0.2381(2) 0.0476(13) Uani 1 1 d . . . . .
O28 O 0.4837(3) 0.5116(2) 0.2105(2) 0.0499(13) Uani 1 1 d . . . . .
Pb1 Pb 1.05450(2) 1.02134(2) 0.29666(2) 0.05860(10) Uani 1 1 d . . . . .
Pb2 Pb 0.75069(2) 0.88365(2) 0.34957(2) 0.05457(9) Uani 1 1 d . . . . .
Pb3 Pb 0.70723(2) 0.98622(2) 0.23392(2) 0.05599(9) Uani 1 1 d . . . . .
Pb4 Pb 0.80292(2) 0.80077(2) 0.23726(2) 0.05852(10) Uani 1 1 d . . . . .
Pb5 Pb 0.64929(2) 0.71774(2) 0.27867(2) 0.05898(10) Uani 1 1 d . . . . .
Pb6 Pb 0.69290(2) 0.64320(2) 0.16029(2) 0.04705(8) Uani 1 1 d . . . . .
Pb7 Pb 0.74552(2) 0.53583(2) 0.26820(2) 0.06054(10) Uani 1 1 d . . . . .
Pb8 Pb 0.38410(2) 0.49967(2) 0.22574(2) 0.05347(9) Uani 1 1 d . . . . .
Cl1 Cl 0.75391(12) 0.89008(10) 0.19374(11) 0.0692(6) Uani 1 1 d . . . . .
Cl2 Cl 0.70712(14) 0.62967(10) 0.31336(11) 0.0754(7) Uani 1 1 d . . . . .
Li1 Li 0.9739(7) 1.0216(6) 0.2311(6) 0.056(3) Uani 1 1 d . . . . .
Li2 Li 0.9020(8) 0.9643(7) 0.3693(7) 0.077(4) Uani 1 1 d D . . . .
Li3 Li 0.8377(7) 0.9954(6) 0.2891(6) 0.053(3) Uani 1 1 d . . . . .
Li4 Li 0.8857(7) 1.0796(6) 0.2100(6) 0.057(3) Uani 1 1 d . . . . .
Li5 Li 0.7751(7) 1.1054(6) 0.2453(6) 0.057(3) Uani 1 1 d . . . . .
Li6 Li 0.6729(8) 0.4176(6) 0.2577(7) 0.064(3) Uani 1 1 d . . . . .
Li7 Li 0.6095(6) 0.5284(6) 0.2224(5) 0.047(2) Uani 1 1 d . . . . .
Li8 Li 0.5264(7) 0.5786(5) 0.1659(6) 0.050(3) Uani 1 1 d . . . . .
Li9 Li 0.4706(7) 0.5001(6) 0.2870(6) 0.053(3) Uani 1 1 d . . . . .
C301 C 0.6172(9) 0.2183(6) 0.3508(6) 0.127(6) Uani 1 1 d . . . . .
C302 C 0.6195(10) 0.1628(6) 0.3503(7) 0.173(9) Uani 1 1 d . . . . .
H30D H 0.579479 0.146348 0.364142 0.260 Uiso 1 1 calc R U . . .
H30E H 0.644627 0.141436 0.370892 0.260 Uiso 1 1 calc R U . . .
H30F H 0.636096 0.163305 0.315345 0.260 Uiso 1 1 calc R U . . .
C303 C 0.6599(6) 0.3068(4) 0.4611(4) 0.081(3) Uani 1 1 d . . . . .
C304 C 0.6936(8) 0.3097(6) 0.4947(6) 0.126(5) Uani 1 1 d . . . . .
H30G H 0.706444 0.273295 0.511125 0.188 Uiso 1 1 calc R U . . .
H30H H 0.668656 0.323673 0.520601 0.188 Uiso 1 1 calc R U . . .
H30I H 0.728444 0.333962 0.474912 0.188 Uiso 1 1 calc R U . . .
N2 N 0.6153(6) 0.2629(4) 0.3505(4) 0.114(4) Uani 1 1 d . . . . .
N3 N 0.6344(5) 0.3038(4) 0.4352(4) 0.088(3) Uani 1 1 d . . . . .
Li10 Li 0.5970(11) 0.3310(7) 0.3746(8) 0.093(5) Uani 1 1 d . . . . .
N10 N 0.7583(4) 1.1821(3) 0.2565(4) 0.082(3) Uani 1 1 d . . . . .
C317 C 0.7717(6) 1.2155(5) 0.2694(6) 0.113(4) Uani 1 1 d . . . . .
C318 C 0.7885(8) 1.2577(6) 0.2868(9) 0.181(7) Uani 1 1 d . . . . .
H31G H 0.760778 1.255311 0.319756 0.272 Uiso 1 1 calc R U . . .
H31H H 0.786926 1.293785 0.262100 0.272 Uiso 1 1 calc R U . . .
H31I H 0.828733 1.251692 0.290074 0.272 Uiso 1 1 calc R U . . .
O29 O 0.8960(4) 1.0071(3) 0.4183(3) 0.091(2) Uiso 1 1 d . . . . .
O30 O 0.5140(4) 0.3398(4) 0.3976(3) 0.105(3) Uiso 1 1 d D . . . .
H30 H 0.493858 0.360296 0.375436 0.157 Uiso 1 1 d DR U . . .
C191 C 0.9789(7) 0.3761(7) 0.2303(6) 0.166(8) Uiso 1 1 d D . . . .
C192 C 0.9775(11) 0.3188(8) 0.2272(10) 0.248(13) Uiso 1 1 d D . . . .
H19F H 1.016436 0.311496 0.207279 0.373 Uiso 1 1 calc R U . . .
H19G H 0.947491 0.316651 0.210940 0.373 Uiso 1 1 calc R U . . .
H19H H 0.967829 0.291808 0.261442 0.373 Uiso 1 1 calc R U . . .
C193 C 1.0286(10) 0.4086(9) 0.1822(8) 0.224(12) Uiso 1 1 d D . . . .
H19I H 1.029897 0.395921 0.154210 0.337 Uiso 1 1 calc R U . . .
H19J H 1.066851 0.402808 0.189533 0.337 Uiso 1 1 calc R U . . .
H19K H 1.020169 0.447351 0.172673 0.337 Uiso 1 1 calc R U . . .
C194 C 0.9948(11) 0.3800(10) 0.2751(8) 0.245(13) Uiso 1 1 d D . . . .
H19L H 0.964203 0.399610 0.292555 0.368 Uiso 1 1 calc R U . . .
H19M H 1.033011 0.399602 0.263353 0.368 Uiso 1 1 calc R U . . .
H19N H 0.997597 0.343425 0.298569 0.368 Uiso 1 1 calc R U . . .
C204 C 1.0293(7) 0.6424(7) 0.0637(6) 0.155(7) Uiso 1 1 d D . . . .
C205 C 1.0694(10) 0.6605(10) 0.0888(8) 0.226(7) Uiso 1 1 d D . . . .
H20F H 1.056836 0.695691 0.092177 0.340 Uiso 1 1 calc R U . . .
H20G H 1.110559 0.663724 0.067658 0.340 Uiso 1 1 calc R U . . .
H20H H 1.066106 0.633455 0.122339 0.340 Uiso 1 1 calc R U . . .
C206 C 1.0575(10) 0.6026(9) 0.0372(9) 0.226(7) Uiso 1 1 d D . . . .
H20I H 1.057836 0.566603 0.062498 0.340 Uiso 1 1 calc R U . . .
H20J H 1.098165 0.614963 0.016952 0.340 Uiso 1 1 calc R U . . .
H20K H 1.034588 0.600404 0.014958 0.340 Uiso 1 1 calc R U . . .
C207 C 1.0311(12) 0.6976(8) 0.0166(8) 0.226(7) Uiso 1 1 d D . . . .
H20L H 1.021237 0.689198 -0.010164 0.340 Uiso 1 1 calc R U . . .
H20M H 1.070830 0.714630 0.003503 0.340 Uiso 1 1 calc R U . . .
H20N H 1.002223 0.722650 0.028006 0.340 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.443(13) . ?
C1 C6 1.418(12) . ?
C1 O1 1.334(10) . ?
C1 Li1 2.638(16) . ?
C2 C3 1.388(12) . ?
C2 C11 1.508(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.396(13) . ?
C4 C5 1.352(15) . ?
C4 C7 1.571(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.418(13) . ?
C6 C66 1.469(14) . ?
C7 C8 1.496(19) . ?
C7 C9 1.458(16) . ?
C7 C10 1.488(17) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C17 1.524(12) . ?
C12 C13 1.400(12) . ?
C12 C17 1.414(11) . ?
C12 O2 1.356(10) . ?
C13 C14 1.376(12) . ?
C13 C22 1.536(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.412(13) . ?
C15 C16 1.384(13) . ?
C15 C18 1.552(14) . ?
C16 H16 0.9300 . ?
C16 C17 1.395(12) . ?
C18 C19 1.520(17) . ?
C18 C20 1.575(19) . ?
C18 C21 1.498(16) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C28 1.490(13) . ?
C23 C24 1.433(13) . ?
C23 C28 1.421(14) . ?
C23 O3 1.363(11) . ?
C23 Li2 2.40(2) . ?
C24 C25 1.391(14) . ?
C24 C33 1.520(14) . ?
C25 H25 0.9300 . ?
C25 C26 1.365(15) . ?
C26 C27 1.415(14) . ?
C26 C29 1.582(16) . ?
C27 H27 0.9300 . ?
C27 C28 1.403(13) . ?
C29 C30 1.505(19) . ?
C29 C31 1.516(18) . ?
C29 C32 1.579(18) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C39 1.483(15) . ?
C34 C35 1.417(15) . ?
C34 C39 1.394(15) . ?
C34 O4 1.388(11) . ?
C35 C36 1.402(14) . ?
C35 C44 1.531(15) . ?
C36 H36 0.9300 . ?
C36 C37 1.371(17) . ?
C37 C38 1.365(17) . ?
C37 C40 1.561(16) . ?
C38 H38 0.9300 . ?
C38 C39 1.389(14) . ?
C40 C41 1.55(2) . ?
C40 C42 1.44(2) . ?
C40 C43 1.53(2) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C50 1.528(14) . ?
C45 C46 1.398(13) . ?
C45 C50 1.410(13) . ?
C45 O5 1.369(11) . ?
C46 C47 1.387(13) . ?
C46 C55 1.499(12) . ?
C47 C48 1.425(13) . ?
C48 C49 1.391(14) . ?
C48 C51 1.534(14) . ?
C49 H49 0.9300 . ?
C49 C50 1.379(13) . ?
C51 C52 1.506(15) . ?
C51 C53 1.497(17) . ?
C51 C54 1.573(16) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C61 1.521(12) . ?
C56 C57 1.376(13) . ?
C56 C61 1.410(12) . ?
C56 O6 1.349(11) . ?
C57 C58 1.393(13) . ?
C57 C66 1.537(12) . ?
C58 H58 0.9300 . ?
C58 C59 1.385(14) . ?
C59 C60 1.405(14) . ?
C59 C62 1.525(16) . ?
C60 H60 0.9300 . ?
C60 C61 1.404(14) . ?
C62 C63 1.50(2) . ?
C62 C64 1.47(2) . ?
C62 C65 1.53(2) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C71 C72 1.407(12) . ?
C71 C76 1.400(13) . ?
C71 O7 1.373(10) . ?
C72 C73 1.392(13) . ?
C72 C136 1.504(13) . ?
C73 H73 0.9300 . ?
C73 C74 1.382(14) . ?
C74 C75 1.386(13) . ?
C74 C77 1.561(14) . ?
C75 H75 0.9300 . ?
C75 C76 1.388(13) . ?
C76 C81 1.500(13) . ?
C77 C78 1.532(16) . ?
C77 C79 1.579(15) . ?
C77 C80 1.460(16) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C83 1.505(12) . ?
C82 C83 1.416(13) . ?
C82 C87 1.420(12) . ?
C82 O8 1.352(11) . ?
C83 C84 1.371(13) . ?
C84 H84 0.9300 . ?
C84 C85 1.415(13) . ?
C85 C86 1.425(14) . ?
C85 C88 1.529(16) . ?
C86 H86 0.9300 . ?
C86 C87 1.392(14) . ?
C87 C92 1.485(13) . ?
C88 C89 1.45(2) . ?
C88 C90 1.69(3) . ?
C88 C91 1.408(19) . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C92 C98 1.518(14) . ?
C93 C94 1.407(14) . ?
C93 C98 1.394(13) . ?
C93 O9 1.364(11) . ?
C94 C95 1.402(15) . ?
C94 C103 1.493(14) . ?
C95 H95 0.9300 . ?
C95 C96 1.393(17) . ?
C96 C97 1.386(16) . ?
C96 C99 1.495(12) . ?
C97 H97 0.9300 . ?
C97 C98 1.415(14) . ?
C99 C100 1.434(13) . ?
C99 C101 1.526(14) . ?
C99 C102 1.416(13) . ?
C100 H10D 0.9600 . ?
C100 H10E 0.9600 . ?
C100 H10F 0.9600 . ?
C101 H10G 0.9600 . ?
C101 H10H 0.9600 . ?
C101 H10I 0.9600 . ?
C102 H10J 0.9600 . ?
C102 H10K 0.9600 . ?
C102 H10L 0.9600 . ?
C103 H10M 0.9700 . ?
C103 H10N 0.9700 . ?
C103 C105 1.524(13) . ?
C104 C105 1.443(12) . ?
C104 C109 1.396(13) . ?
C104 O10 1.398(10) . ?
C105 C106 1.392(13) . ?
C106 H106 0.9300 . ?
C106 C107 1.377(14) . ?
C107 C108 1.419(13) . ?
C107 C110 1.557(14) . ?
C108 H108 0.9300 . ?
C108 C109 1.365(13) . ?
C109 C114 1.526(12) . ?
C110 C111 1.463(17) . ?
C110 C112 1.493(16) . ?
C110 C113 1.527(17) . ?
C111 H11C 0.9600 . ?
C111 H11D 0.9600 . ?
C111 H11E 0.9600 . ?
C112 H11F 0.9600 . ?
C112 H11G 0.9600 . ?
C112 H11H 0.9600 . ?
C113 H11I 0.9600 . ?
C113 H11J 0.9600 . ?
C113 H11K 0.9600 . ?
C114 H11L 0.9700 . ?
C114 H11M 0.9700 . ?
C114 C116 1.526(13) . ?
C115 C116 1.427(12) . ?
C115 C120 1.416(13) . ?
C115 O11 1.334(10) . ?
C115 Li1 2.654(16) . ?
C116 C117 1.380(12) . ?
C117 H117 0.9300 . ?
C117 C118 1.383(14) . ?
C118 C119 1.392(14) . ?
C118 C121 1.548(14) . ?
C119 H119 0.9300 . ?
C119 C120 1.377(13) . ?
C120 C125 1.517(12) . ?
C121 C122 1.563(17) . ?
C121 C123 1.554(16) . ?
C121 C124 1.503(16) . ?
C122 H12A 0.9600 . ?
C122 H12B 0.9600 . ?
C122 H12C 0.9600 . ?
C123 H12D 0.9600 . ?
C123 H12E 0.9600 . ?
C123 H12F 0.9600 . ?
C124 H12G 0.9600 . ?
C124 H12H 0.9600 . ?
C124 H12I 0.9600 . ?
C125 H12J 0.9700 . ?
C125 H12K 0.9700 . ?
C125 C127 1.543(13) . ?
C126 C127 1.409(13) . ?
C126 C131 1.415(13) . ?
C126 O12 1.349(10) . ?
C127 C128 1.407(13) . ?
C128 H128 0.9300 . ?
C128 C129 1.396(14) . ?
C129 C130 1.390(14) . ?
C129 C132 1.522(14) . ?
C130 H130 0.9300 . ?
C130 C131 1.395(13) . ?
C131 C136 1.530(13) . ?
C132 C133 1.57(2) . ?
C132 C134 1.502(17) . ?
C132 C135 1.515(18) . ?
C133 H13A 0.9600 . ?
C133 H13B 0.9600 . ?
C133 H13C 0.9600 . ?
C134 H13D 0.9600 . ?
C134 H13E 0.9600 . ?
C134 H13F 0.9600 . ?
C135 H13G 0.9600 . ?
C135 H13H 0.9600 . ?
C135 H13I 0.9600 . ?
C136 H13J 0.9700 . ?
C136 H13K 0.9700 . ?
C141 C142 1.401(13) . ?
C141 C146 1.399(13) . ?
C141 O15 1.350(10) . ?
C142 C143 1.365(13) . ?
C142 C208 1.544(13) . ?
C143 H143 0.9300 . ?
C143 C144 1.397(14) . ?
C144 C145 1.400(15) . ?
C144 C147 1.537(16) . ?
C145 H145 0.9300 . ?
C145 C146 1.412(15) . ?
C146 C151 1.489(14) . ?
C147 C148 1.511(18) . ?
C147 C149 1.531(18) . ?
C147 C150 1.505(17) . ?
C148 H14A 0.9600 . ?
C148 H14B 0.9600 . ?
C148 H14C 0.9600 . ?
C149 H14D 0.9600 . ?
C149 H14E 0.9600 . ?
C149 H14F 0.9600 . ?
C150 H15A 0.9600 . ?
C150 H15B 0.9600 . ?
C150 H15C 0.9600 . ?
C151 H15D 0.9700 . ?
C151 H15E 0.9700 . ?
C151 C153 1.556(12) . ?
C152 C153 1.393(11) . ?
C152 C157 1.426(12) . ?
C152 O16 1.370(10) . ?
C153 C154 1.383(13) . ?
C154 H154 0.9300 . ?
C154 C155 1.385(13) . ?
C155 C156 1.394(12) . ?
C155 C158 1.526(13) . ?
C156 H156 0.9300 . ?
C156 C157 1.406(12) . ?
C157 C162 1.508(11) . ?
C158 C159 1.522(17) . ?
C158 C160 1.516(15) . ?
C158 C161 1.521(16) . ?
C159 H15F 0.9600 . ?
C159 H15G 0.9600 . ?
C159 H15H 0.9600 . ?
C160 H16A 0.9600 . ?
C160 H16B 0.9600 . ?
C160 H16C 0.9600 . ?
C161 H16D 0.9600 . ?
C161 H16E 0.9600 . ?
C161 H16F 0.9600 . ?
C162 H16G 0.9700 . ?
C162 H16H 0.9700 . ?
C162 C164 1.511(12) . ?
C163 C164 1.394(12) . ?
C163 C168 1.444(13) . ?
C163 O17 1.348(10) . ?
C163 Li9 2.698(17) . ?
C164 C165 1.431(12) . ?
C165 H165 0.9300 . ?
C165 C166 1.377(14) . ?
C166 C167 1.374(15) . ?
C166 C369 1.540(14) . ?
C167 H167 0.9300 . ?
C167 C168 1.374(14) . ?
C168 C173 1.507(14) . ?
C369 C370 1.548(16) . ?
C369 C371 1.511(18) . ?
C369 C372 1.54(2) . ?
C370 H37A 0.9600 . ?
C370 H37B 0.9600 . ?
C370 H37C 0.9600 . ?
C371 H37D 0.9600 . ?
C371 H37E 0.9600 . ?
C371 H37F 0.9600 . ?
C372 H37G 0.9600 . ?
C372 H37H 0.9600 . ?
C372 H37I 0.9600 . ?
C173 H17A 0.9700 . ?
C173 H17B 0.9700 . ?
C173 C175 1.518(18) . ?
C174 C175 1.387(16) . ?
C174 C179 1.400(17) . ?
C174 O18 1.363(11) . ?
C174 Li6 2.787(19) . ?
C174 Li10 2.74(2) . ?
C175 C176 1.408(15) . ?
C176 H176 0.9300 . ?
C176 C177 1.35(2) . ?
C177 C178 1.42(2) . ?
C177 C180 1.544(16) . ?
C178 H178 0.9300 . ?
C178 C179 1.417(15) . ?
C179 C184 1.535(18) . ?
C180 C181 1.44(3) . ?
C180 C182 1.61(3) . ?
C180 C183 1.49(2) . ?
C181 H18A 0.9600 . ?
C181 H18B 0.9600 . ?
C181 H18C 0.9600 . ?
C182 H18D 0.9600 . ?
C182 H18E 0.9600 . ?
C182 H18F 0.9600 . ?
C183 H18G 0.9600 . ?
C183 H18H 0.9600 . ?
C183 H18I 0.9600 . ?
C184 H18J 0.9700 . ?
C184 H18K 0.9700 . ?
C184 C186 1.497(19) . ?
C185 C186 1.425(15) . ?
C185 C190 1.380(17) . ?
C185 O19 1.352(11) . ?
C186 C187 1.374(16) . ?
C187 H187 0.9300 . ?
C187 C188 1.48(2) . ?
C188 C189 1.37(2) . ?
C188 C191 1.532(14) . ?
C189 H189 0.9300 . ?
C189 C190 1.391(15) . ?
C190 C197 1.517(16) . ?
C197 H19D 0.9700 . ?
C197 H19E 0.9700 . ?
C197 C199 1.513(13) . ?
C198 C199 1.415(13) . ?
C198 C203 1.406(12) . ?
C198 O20 1.365(11) . ?
C199 C200 1.418(15) . ?
C200 H200 0.9300 . ?
C200 C201 1.393(16) . ?
C201 C202 1.408(15) . ?
C201 C204 1.535(14) . ?
C202 H202 0.9300 . ?
C202 C203 1.327(14) . ?
C203 C208 1.538(13) . ?
C208 H20D 0.9700 . ?
C208 H20E 0.9700 . ?
C211 C212 1.436(12) . ?
C211 C216 1.426(11) . ?
C211 O21 1.345(10) . ?
C211 Li8 2.602(17) . ?
C212 C213 1.396(12) . ?
C212 C276 1.481(12) . ?
C213 H213 0.9300 . ?
C213 C214 1.388(13) . ?
C214 C215 1.394(14) . ?
C214 C217 1.545(14) . ?
C215 H215 0.9300 . ?
C215 C216 1.399(13) . ?
C216 C221 1.514(12) . ?
C217 C218 1.523(17) . ?
C217 C219 1.519(16) . ?
C217 C220 1.550(16) . ?
C218 H21D 0.9600 . ?
C218 H21E 0.9600 . ?
C218 H21F 0.9600 . ?
C219 H21G 0.9600 . ?
C219 H21H 0.9600 . ?
C219 H21I 0.9600 . ?
C220 H22C 0.9600 . ?
C220 H22D 0.9600 . ?
C220 H22E 0.9600 . ?
C221 H22F 0.9700 . ?
C221 H22G 0.9700 . ?
C221 C223 1.490(12) . ?
C222 C223 1.427(12) . ?
C222 C227 1.391(12) . ?
C222 O22 1.356(9) . ?
C223 C224 1.392(12) . ?
C224 H224 0.9300 . ?
C224 C225 1.407(13) . ?
C225 C226 1.383(13) . ?
C225 C228 1.551(13) . ?
C226 H226 0.9300 . ?
C226 C227 1.401(12) . ?
C227 C232 1.524(12) . ?
C228 C229 1.525(16) . ?
C228 C230 1.482(16) . ?
C228 C231 1.535(15) . ?
C229 H22H 0.9600 . ?
C229 H22I 0.9600 . ?
C229 H22J 0.9600 . ?
C230 H23A 0.9600 . ?
C230 H23B 0.9600 . ?
C230 H23C 0.9600 . ?
C231 H23D 0.9600 . ?
C231 H23E 0.9600 . ?
C231 H23F 0.9600 . ?
C232 H23G 0.9700 . ?
C232 H23H 0.9700 . ?
C232 C234 1.514(12) . ?
C233 C234 1.398(12) . ?
C233 C238 1.397(12) . ?
C233 O23 1.373(10) . ?
C234 C235 1.393(12) . ?
C235 H235 0.9300 . ?
C235 C236 1.402(13) . ?
C236 C237 1.426(13) . ?
C236 C239 1.506(14) . ?
C237 H237 0.9300 . ?
C237 C238 1.411(12) . ?
C238 C243 1.526(12) . ?
C239 C240 1.57(2) . ?
C239 C241 1.410(17) . ?
C239 C242 1.450(18) . ?
C240 H24A 0.9600 . ?
C240 H24B 0.9600 . ?
C240 H24C 0.9600 . ?
C241 H24D 0.9600 . ?
C241 H24E 0.9600 . ?
C241 H24F 0.9600 . ?
C242 H24G 0.9600 . ?
C242 H24H 0.9600 . ?
C242 H24I 0.9600 . ?
C243 H24J 0.9700 . ?
C243 H24K 0.9700 . ?
C243 C245 1.530(12) . ?
C244 C245 1.421(12) . ?
C244 C249 1.403(12) . ?
C244 O24 1.348(10) . ?
C245 C246 1.371(13) . ?
C246 H246 0.9300 . ?
C246 C247 1.405(13) . ?
C247 C248 1.397(14) . ?
C247 C250 1.544(15) . ?
C248 H248 0.9300 . ?
C248 C249 1.413(14) . ?
C249 C254 1.505(14) . ?
C250 C251 1.546(16) . ?
C250 C252 1.511(16) . ?
C250 C253 1.553(16) . ?
C251 H25A 0.9600 . ?
C251 H25B 0.9600 . ?
C251 H25C 0.9600 . ?
C252 H25D 0.9600 . ?
C252 H25E 0.9600 . ?
C252 H25F 0.9600 . ?
C253 H25G 0.9600 . ?
C253 H25H 0.9600 . ?
C253 H25I 0.9600 . ?
C254 H25J 0.9700 . ?
C254 H25K 0.9700 . ?
C254 C256 1.517(13) . ?
C255 C256 1.443(13) . ?
C255 C260 1.409(12) . ?
C255 O25 1.310(10) . ?
C255 Li9 2.602(16) . ?
C256 C257 1.393(13) . ?
C257 H257 0.9300 . ?
C257 C258 1.395(13) . ?
C258 C259 1.403(13) . ?
C258 C261 1.533(13) . ?
C259 H259 0.9300 . ?
C259 C260 1.399(11) . ?
C260 C265 1.525(13) . ?
C261 C262 1.495(16) . ?
C261 C263 1.500(16) . ?
C261 C264 1.495(16) . ?
C262 H26A 0.9600 . ?
C262 H26B 0.9600 . ?
C262 H26C 0.9600 . ?
C263 H26D 0.9600 . ?
C263 H26E 0.9600 . ?
C263 H26F 0.9600 . ?
C264 H26G 0.9600 . ?
C264 H26H 0.9600 . ?
C264 H26I 0.9600 . ?
C265 H26J 0.9700 . ?
C265 H26K 0.9700 . ?
C265 C267 1.492(12) . ?
C266 C267 1.453(11) . ?
C266 C271 1.399(12) . ?
C266 O26 1.359(9) . ?
C267 C268 1.407(11) . ?
C268 H268 0.9300 . ?
C268 C269 1.379(12) . ?
C269 C270 1.406(12) . ?
C269 C272 1.526(11) . ?
C270 H270 0.9300 . ?
C270 C271 1.386(11) . ?
C271 C276 1.524(11) . ?
C272 C273 1.516(14) . ?
C272 C274 1.535(13) . ?
C272 C275 1.527(13) . ?
C273 H27A 0.9600 . ?
C273 H27B 0.9600 . ?
C273 H27C 0.9600 . ?
C274 H27D 0.9600 . ?
C274 H27E 0.9600 . ?
C274 H27F 0.9600 . ?
C275 H27G 0.9600 . ?
C275 H27H 0.9600 . ?
C275 H27I 0.9600 . ?
C276 H27J 0.9700 . ?
C276 H27K 0.9700 . ?
C305 C306 1.43(2) . ?
C305 N4 1.163(19) . ?
C306 H30J 0.9600 . ?
C306 H30K 0.9600 . ?
C306 H30L 0.9600 . ?
C307 C308 1.36(2) . ?
C307 N5 1.23(2) . ?
C308 H30M 0.9600 . ?
C308 H30N 0.9600 . ?
C308 H30O 0.9600 . ?
C309 C310 1.46(2) . ?
C309 N6 1.23(2) . ?
C310 H31J 0.9600 . ?
C310 H31K 0.9600 . ?
C310 H31L 0.9600 . ?
C311 C312 1.472(16) . ?
C311 N7 1.098(13) . ?
C312 H31D 0.9600 . ?
C312 H31E 0.9600 . ?
C312 H31F 0.9600 . ?
C313 C314 1.473(16) . ?
C313 N8 1.137(14) . ?
C314 H31M 0.9600 . ?
C314 H31N 0.9600 . ?
C314 H31O 0.9600 . ?
C315 C316 1.42(2) . ?
C315 N9 1.129(18) . ?
C316 H31P 0.9600 . ?
C316 H31Q 0.9600 . ?
C316 H31R 0.9600 . ?
N7 Li6 2.096(17) . ?
O1 Li1 2.063(16) . ?
O1 Li4 1.964(17) . ?
O2 Li3 1.978(15) . ?
O2 Li4 1.960(17) . ?
O2 Li5 1.943(16) . ?
O3 Pb2 2.496(6) . ?
O3 Li2 2.064(19) . ?
O3 Li3 1.944(16) . ?
O4 H4 0.853(10) . ?
O4 Li2 1.911(17) . ?
O5 Pb1 2.266(6) . ?
O6 Pb1 2.288(6) . ?
O6 Li1 1.904(16) . ?
O7 Pb3 2.317(5) . ?
O7 Li5 1.901(16) . ?
O8 Pb2 2.502(6) . ?
O8 Pb3 2.313(6) . ?
O9 Pb4 2.280(6) . ?
O9 Pb5 2.467(6) . ?
O10 Pb2 2.343(6) . ?
O10 Pb4 2.390(6) . ?
O11 Li1 1.888(15) . ?
O11 Li3 1.980(16) . ?
O11 Li4 1.939(15) . ?
O12 Li4 1.944(16) . ?
O12 Li5 1.966(17) . ?
O13 Pb1 2.232(6) . ?
O13 Li1 2.038(17) . ?
O13 Li2 1.936(19) . ?
O14 Pb2 2.280(6) . ?
O14 Pb3 2.264(6) . ?
O14 Li3 2.034(15) . ?
O15 Pb4 2.490(6) . ?
O15 Pb5 2.270(6) . ?
O16 Pb5 2.380(5) . ?
O16 Pb6 2.364(6) . ?
O17 Li7 1.985(15) . ?
O17 Li9 1.934(17) . ?
O18 Li6 1.93(2) . ?
O18 Li10 1.948(18) . ?
O19 Pb7 2.336(6) . ?
O19 Li6 1.921(18) . ?
O20 Pb6 2.485(6) . ?
O20 Pb7 2.281(6) . ?
O21 Pb6 2.529(5) . ?
O21 Li7 2.000(14) . ?
O21 Li8 1.961(16) . ?
O22 Li8 1.876(15) . ?
O23 Pb8 2.286(5) . ?
O24 Pb8 2.280(6) . ?
O24 Li9 1.915(17) . ?
O25 Li9 2.003(15) . ?
O26 Li6 1.944(15) . ?
O26 Li7 1.956(14) . ?
O27 Pb6 2.310(5) . ?
O27 Pb7 2.249(5) . ?
O27 Li7 2.008(14) . ?
O28 Pb8 2.241(6) . ?
O28 Li8 1.889(15) . ?
O28 Li9 2.049(15) . ?
Pb1 Li1 3.018(15) . ?
Pb2 Li3 3.266(14) . ?
Pb3 Cl1 3.079(2) . ?
Pb4 Cl1 2.567(3) . ?
Pb5 Cl2 2.587(3) . ?
Pb6 Li7 3.286(14) . ?
Pb7 Cl2 3.081(3) . ?
Pb8 Li9 3.038(15) . ?
Li1 Li3 3.10(2) . ?
Li1 Li4 2.53(2) . ?
Li2 H4 2.313(18) . ?
Li2 Li3 2.96(2) . ?
Li2 O29 2.04(2) . ?
Li3 Li4 2.56(2) . ?
Li3 Li5 3.11(2) . ?
Li4 Li5 2.59(2) . ?
Li5 N10 2.098(17) . ?
Li6 Li7 3.09(2) . ?
Li6 Li10 3.36(3) . ?
Li7 Li8 2.835(19) . ?
Li7 Li9 3.20(2) . ?
Li8 Li9 3.28(2) . ?
C301 C302 1.431(19) . ?
C301 N2 1.142(15) . ?
C302 H30D 0.9600 . ?
C302 H30E 0.9600 . ?
C302 H30F 0.9600 . ?
C303 C304 1.434(16) . ?
C303 N3 1.104(13) . ?
C304 H30G 0.9600 . ?
C304 H30H 0.9600 . ?
C304 H30I 0.9600 . ?
N2 Li10 2.07(2) . ?
N3 Li10 2.057(19) . ?
Li10 O30 1.87(3) . ?
N10 C317 1.140(13) . ?
C317 C318 1.462(16) . ?
C318 H31G 0.9600 . ?
C318 H31H 0.9600 . ?
C318 H31I 0.9600 . ?
O30 H30 0.8981 . ?
C191 C192 1.510(16) . ?
C191 C193 1.530(15) . ?
C191 C194 1.481(16) . ?
C192 H19F 0.9600 . ?
C192 H19G 0.9600 . ?
C192 H19H 0.9600 . ?
C193 H19I 0.9600 . ?
C193 H19J 0.9600 . ?
C193 H19K 0.9600 . ?
C194 H19L 0.9600 . ?
C194 H19M 0.9600 . ?
C194 H19N 0.9600 . ?
C204 C205 1.513(16) . ?
C204 C206 1.486(15) . ?
C204 C207 1.580(15) . ?
C205 H20F 0.9600 . ?
C205 H20G 0.9600 . ?
C205 H20H 0.9600 . ?
C206 H20I 0.9600 . ?
C206 H20J 0.9600 . ?
C206 H20K 0.9600 . ?
C207 H20L 0.9600 . ?
C207 H20M 0.9600 . ?
C207 H20N 0.9600 . ?

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
C2 C1 Li1 117.9(7) . . ?
C6 C1 C2 117.8(8) . . ?
C6 C1 Li1 99.0(6) . . ?
O1 C1 C2 121.0(8) . . ?
O1 C1 C6 121.1(8) . . ?
O1 C1 Li1 50.4(5) . . ?
C1 C2 C11 118.6(7) . . ?
C3 C2 C1 118.2(8) . . ?
C3 C2 C11 122.8(8) . . ?
C2 C3 H3 117.9 . . ?
C2 C3 C4 124.1(9) . . ?
C4 C3 H3 117.9 . . ?
C3 C4 C7 120.3(10) . . ?
C5 C4 C3 117.2(9) . . ?
C5 C4 C7 122.5(10) . . ?
C4 C5 H5 118.6 . . ?
C4 C5 C6 122.8(10) . . ?
C6 C5 H5 118.6 . . ?
C1 C6 C66 120.1(8) . . ?
C5 C6 C1 119.7(9) . . ?
C5 C6 C66 120.2(9) . . ?
C8 C7 C4 109.4(10) . . ?
C9 C7 C4 108.6(10) . . ?
C9 C7 C8 111.2(14) . . ?
C9 C7 C10 108.1(12) . . ?
C10 C7 C4 111.6(10) . . ?
C10 C7 C8 108.0(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 . . ?
C2 C11 H11A 107.6 . . ?
C2 C11 H11B 107.6 . . ?
C2 C11 C17 118.9(7) . . ?
H11A C11 H11B 107.0 . . ?
C17 C11 H11A 107.6 . . ?
C17 C11 H11B 107.6 . . ?
C13 C12 C17 117.7(8) . . ?
O2 C12 C13 121.4(7) . . ?
O2 C12 C17 120.9(8) . . ?
C12 C13 C22 122.9(8) . . ?
C14 C13 C12 120.9(8) . . ?
C14 C13 C22 116.1(8) . . ?
C13 C14 H14 118.8 . . ?
C13 C14 C15 122.4(9) . . ?
C15 C14 H14 118.8 . . ?
C14 C15 C18 119.7(9) . . ?
C16 C15 C14 116.0(8) . . ?
C16 C15 C18 124.2(9) . . ?
C15 C16 H16 118.5 . . ?
C15 C16 C17 123.0(8) . . ?
C17 C16 H16 118.5 . . ?
C12 C17 C11 121.8(8) . . ?
C16 C17 C11 117.8(7) . . ?
C16 C17 C12 119.9(8) . . ?
C15 C18 C20 106.6(11) . . ?
C19 C18 C15 110.7(9) . . ?
C19 C18 C20 109.5(12) . . ?
C21 C18 C15 111.6(10) . . ?
C21 C18 C19 109.1(11) . . ?
C21 C18 C20 109.3(11) . . ?
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 . . ?
C13 C22 H22A 109.1 . . ?
C13 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C28 C22 C13 112.4(8) . . ?
C28 C22 H22A 109.1 . . ?
C28 C22 H22B 109.1 . . ?
C24 C23 Li2 95.6(8) . . ?
C28 C23 C24 119.7(9) . . ?
C28 C23 Li2 116.3(8) . . ?
O3 C23 C24 119.8(9) . . ?
O3 C23 C28 120.4(8) . . ?
O3 C23 Li2 59.0(6) . . ?
C23 C24 C33 121.1(9) . . ?
C25 C24 C23 118.4(9) . . ?
C25 C24 C33 120.5(9) . . ?
C24 C25 H25 117.9 . . ?
C26 C25 C24 124.1(10) . . ?
C26 C25 H25 117.9 . . ?
C25 C26 C27 116.6(10) . . ?
C25 C26 C29 124.5(10) . . ?
C27 C26 C29 118.8(10) . . ?
C26 C27 H27 118.3 . . ?
C28 C27 C26 123.4(10) . . ?
C28 C27 H27 118.3 . . ?
C23 C28 C22 119.7(8) . . ?
C27 C28 C22 122.7(9) . . ?
C27 C28 C23 117.5(9) . . ?
C30 C29 C26 111.1(11) . . ?
C30 C29 C31 110.2(12) . . ?
C30 C29 C32 107.8(11) . . ?
C31 C29 C26 109.7(11) . . ?
C31 C29 C32 110.7(12) . . ?
C32 C29 C26 107.5(10) . . ?
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 . . ?
C24 C33 H33A 109.0 . . ?
C24 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C39 C33 C24 112.8(8) . . ?
C39 C33 H33A 109.0 . . ?
C39 C33 H33B 109.0 . . ?
C39 C34 C35 121.5(9) . . ?
O4 C34 C35 120.0(9) . . ?
O4 C34 C39 118.6(9) . . ?
C34 C35 C44 122.2(9) . . ?
C36 C35 C34 116.8(11) . . ?
C36 C35 C44 120.9(10) . . ?
C35 C36 H36 118.5 . . ?
C37 C36 C35 123.0(11) . . ?
C37 C36 H36 118.5 . . ?
C36 C37 C40 120.6(12) . . ?
C38 C37 C36 117.3(10) . . ?
C38 C37 C40 122.1(13) . . ?
C37 C38 H38 117.8 . . ?
C37 C38 C39 124.4(12) . . ?
C39 C38 H38 117.8 . . ?
C34 C39 C33 117.7(9) . . ?
C38 C39 C33 125.4(11) . . ?
C38 C39 C34 116.8(11) . . ?
C41 C40 C37 107.7(12) . . ?
C42 C40 C37 109.6(12) . . ?
C42 C40 C41 113.6(18) . . ?
C42 C40 C43 108.8(17) . . ?
C43 C40 C37 112.1(13) . . ?
C43 C40 C41 105.0(16) . . ?
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 . . ?
C35 C44 H44A 109.0 . . ?
C35 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
C50 C44 C35 112.8(8) . . ?
C50 C44 H44A 109.0 . . ?
C50 C44 H44B 109.0 . . ?
C46 C45 C50 121.3(9) . . ?
O5 C45 C46 120.4(8) . . ?
O5 C45 C50 118.2(8) . . ?
C45 C46 C55 120.6(8) . . ?
C47 C46 C45 119.0(9) . . ?
C47 C46 C55 120.1(8) . . ?
C46 C47 C48 121.3(9) . . ?
C47 C48 C51 120.9(9) . . ?
C49 C48 C47 117.1(9) . . ?
C49 C48 C51 122.0(9) . . ?
C48 C49 H49 118.3 . . ?
C50 C49 C48 123.5(9) . . ?
C50 C49 H49 118.3 . . ?
C45 C50 C44 122.0(8) . . ?
C49 C50 C44 120.1(9) . . ?
C49 C50 C45 117.8(9) . . ?
C48 C51 C54 110.6(9) . . ?
C52 C51 C48 112.4(9) . . ?
C52 C51 C54 105.3(11) . . ?
C53 C51 C48 109.0(9) . . ?
C53 C51 C52 109.7(13) . . ?
C53 C51 C54 109.8(10) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C46 C55 H55A 107.6 . . ?
C46 C55 H55B 107.6 . . ?
C46 C55 C61 119.0(8) . . ?
H55A C55 H55B 107.0 . . ?
C61 C55 H55A 107.6 . . ?
C61 C55 H55B 107.6 . . ?
C57 C56 C61 119.6(9) . . ?
O6 C56 C57 119.0(8) . . ?
O6 C56 C61 121.4(8) . . ?
C56 C57 C58 120.6(9) . . ?
C56 C57 C66 117.8(9) . . ?
C58 C57 C66 121.6(9) . . ?
C57 C58 H58 119.3 . . ?
C59 C58 C57 121.4(10) . . ?
C59 C58 H58 119.3 . . ?
C58 C59 C60 118.1(10) . . ?
C58 C59 C62 123.1(10) . . ?
C60 C59 C62 118.8(10) . . ?
C59 C60 H60 119.5 . . ?
C61 C60 C59 121.0(9) . . ?
C61 C60 H60 119.5 . . ?
C56 C61 C55 120.5(8) . . ?
C60 C61 C55 120.2(8) . . ?
C60 C61 C56 119.1(9) . . ?
C59 C62 C65 108.7(12) . . ?
C63 C62 C59 112.4(11) . . ?
C63 C62 C65 105.1(16) . . ?
C64 C62 C59 110.9(13) . . ?
C64 C62 C63 109.7(16) . . ?
C64 C62 C65 109.8(12) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C6 C66 C57 115.4(9) . . ?
C6 C66 H66A 108.4 . . ?
C6 C66 H66B 108.4 . . ?
C57 C66 H66A 108.4 . . ?
C57 C66 H66B 108.4 . . ?
H66A C66 H66B 107.5 . . ?
C76 C71 C72 121.3(8) . . ?
O7 C71 C72 118.3(8) . . ?
O7 C71 C76 120.4(8) . . ?
C71 C72 C136 122.7(8) . . ?
C73 C72 C71 117.2(9) . . ?
C73 C72 C136 120.1(8) . . ?
C72 C73 H73 118.5 . . ?
C74 C73 C72 122.9(9) . . ?
C74 C73 H73 118.5 . . ?
C73 C74 C75 118.1(9) . . ?
C73 C74 C77 124.4(9) . . ?
C75 C74 C77 117.5(9) . . ?
C74 C75 H75 119.0 . . ?
C74 C75 C76 121.9(10) . . ?
C76 C75 H75 119.0 . . ?
C71 C76 C81 120.8(8) . . ?
C75 C76 C71 118.4(8) . . ?
C75 C76 C81 120.6(9) . . ?
C74 C77 C79 109.5(9) . . ?
C78 C77 C74 108.2(10) . . ?
C78 C77 C79 107.2(10) . . ?
C80 C77 C74 112.8(9) . . ?
C80 C77 C78 111.9(11) . . ?
C80 C77 C79 107.0(10) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C76 C81 H81A 108.7 . . ?
C76 C81 H81B 108.7 . . ?
C76 C81 C83 114.1(8) . . ?
H81A C81 H81B 107.6 . . ?
C83 C81 H81A 108.7 . . ?
C83 C81 H81B 108.7 . . ?
C83 C82 C87 119.1(9) . . ?
O8 C82 C83 122.1(8) . . ?
O8 C82 C87 118.8(8) . . ?
C82 C83 C81 118.2(8) . . ?
C84 C83 C81 122.8(9) . . ?
C84 C83 C82 118.8(8) . . ?
C83 C84 H84 117.6 . . ?
C83 C84 C85 124.9(9) . . ?
C85 C84 H84 117.6 . . ?
C84 C85 C86 114.6(9) . . ?
C84 C85 C88 124.2(10) . . ?
C86 C85 C88 121.2(9) . . ?
C85 C86 H86 118.7 . . ?
C87 C86 C85 122.6(9) . . ?
C87 C86 H86 118.7 . . ?
C82 C87 C92 118.9(9) . . ?
C86 C87 C82 119.7(9) . . ?
C86 C87 C92 121.3(8) . . ?
C85 C88 C90 103.3(13) . . ?
C89 C88 C85 113.2(12) . . ?
C89 C88 C90 103.1(13) . . ?
C91 C88 C85 115.5(12) . . ?
C91 C88 C89 122.2(16) . . ?
C91 C88 C90 94.3(17) . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C88 C91 H91A 109.5 . . ?
C88 C91 H91B 109.5 . . ?
C88 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C87 C92 H92A 109.0 . . ?
C87 C92 H92B 109.0 . . ?
C87 C92 C98 112.8(9) . . ?
H92A C92 H92B 107.8 . . ?
C98 C92 H92A 109.0 . . ?
C98 C92 H92B 109.0 . . ?
C98 C93 C94 121.0(9) . . ?
O9 C93 C94 119.9(9) . . ?
O9 C93 C98 119.0(9) . . ?
C93 C94 C103 120.7(9) . . ?
C95 C94 C93 117.9(10) . . ?
C95 C94 C103 121.3(10) . . ?
C94 C95 H95 117.7 . . ?
C96 C95 C94 124.5(11) . . ?
C96 C95 H95 117.7 . . ?
C95 C96 C99 117.3(12) . . ?
C97 C96 C95 113.8(10) . . ?
C97 C96 C99 128.8(12) . . ?
C96 C97 H97 117.0 . . ?
C96 C97 C98 126.1(11) . . ?
C98 C97 H97 117.0 . . ?
C93 C98 C92 121.1(9) . . ?
C93 C98 C97 116.3(10) . . ?
C97 C98 C92 122.6(9) . . ?
C96 C99 C101 119.6(13) . . ?
C100 C99 C96 112.1(10) . . ?
C100 C99 C101 97.2(12) . . ?
C102 C99 C96 109.4(11) . . ?
C102 C99 C100 116.5(14) . . ?
C102 C99 C101 101.5(12) . . ?
C99 C100 H10D 109.5 . . ?
C99 C100 H10E 109.5 . . ?
C99 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C99 C101 H10G 109.5 . . ?
C99 C101 H10H 109.5 . . ?
C99 C101 H10I 109.5 . . ?
H10G C101 H10H 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
C99 C102 H10J 109.5 . . ?
C99 C102 H10K 109.5 . . ?
C99 C102 H10L 109.5 . . ?
H10J C102 H10K 109.5 . . ?
H10J C102 H10L 109.5 . . ?
H10K C102 H10L 109.5 . . ?
C94 C103 H10M 108.2 . . ?
C94 C103 H10N 108.2 . . ?
C94 C103 C105 116.4(8) . . ?
H10M C103 H10N 107.3 . . ?
C105 C103 H10M 108.2 . . ?
C105 C103 H10N 108.2 . . ?
C109 C104 C105 118.7(8) . . ?
C109 C104 O10 121.3(8) . . ?
O10 C104 C105 119.9(8) . . ?
C104 C105 C103 123.4(8) . . ?
C106 C105 C103 118.1(8) . . ?
C106 C105 C104 118.5(9) . . ?
C105 C106 H106 118.7 . . ?
C107 C106 C105 122.6(9) . . ?
C107 C106 H106 118.7 . . ?
C106 C107 C108 117.7(9) . . ?
C106 C107 C110 122.0(9) . . ?
C108 C107 C110 120.3(9) . . ?
C107 C108 H108 119.2 . . ?
C109 C108 C107 121.6(9) . . ?
C109 C108 H108 119.2 . . ?
C104 C109 C114 117.8(8) . . ?
C108 C109 C104 120.8(9) . . ?
C108 C109 C114 121.1(8) . . ?
C111 C110 C107 110.7(10) . . ?
C111 C110 C112 112.0(12) . . ?
C111 C110 C113 105.8(13) . . ?
C112 C110 C107 112.4(10) . . ?
C112 C110 C113 107.3(13) . . ?
C113 C110 C107 108.3(9) . . ?
C110 C111 H11C 109.5 . . ?
C110 C111 H11D 109.5 . . ?
C110 C111 H11E 109.5 . . ?
H11C C111 H11D 109.5 . . ?
H11C C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C110 C112 H11F 109.5 . . ?
C110 C112 H11G 109.5 . . ?
C110 C112 H11H 109.5 . . ?
H11F C112 H11G 109.5 . . ?
H11F C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
C110 C113 H11I 109.5 . . ?
C110 C113 H11J 109.5 . . ?
C110 C113 H11K 109.5 . . ?
H11I C113 H11J 109.5 . . ?
H11I C113 H11K 109.5 . . ?
H11J C113 H11K 109.5 . . ?
C109 C114 H11L 108.2 . . ?
C109 C114 H11M 108.2 . . ?
C109 C114 C116 116.3(7) . . ?
H11L C114 H11M 107.4 . . ?
C116 C114 H11L 108.2 . . ?
C116 C114 H11M 108.2 . . ?
C116 C115 Li1 102.3(6) . . ?
C120 C115 C116 116.5(8) . . ?
C120 C115 Li1 123.1(7) . . ?
O11 C115 C116 121.4(8) . . ?
O11 C115 C120 122.0(8) . . ?
O11 C115 Li1 42.0(5) . . ?
C115 C116 C114 118.2(8) . . ?
C117 C116 C114 122.3(8) . . ?
C117 C116 C115 119.5(9) . . ?
C116 C117 H117 117.5 . . ?
C116 C117 C118 125.0(9) . . ?
C118 C117 H117 117.5 . . ?
C117 C118 C119 114.3(9) . . ?
C117 C118 C121 125.6(10) . . ?
C119 C118 C121 120.0(10) . . ?
C118 C119 H119 117.9 . . ?
C120 C119 C118 124.2(10) . . ?
C120 C119 H119 117.9 . . ?
C115 C120 C125 119.2(8) . . ?
C119 C120 C115 120.4(9) . . ?
C119 C120 C125 120.4(9) . . ?
C118 C121 C122 110.0(10) . . ?
C118 C121 C123 109.8(9) . . ?
C123 C121 C122 108.1(10) . . ?
C124 C121 C118 109.6(9) . . ?
C124 C121 C122 110.0(9) . . ?
C124 C121 C123 109.2(10) . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12B 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C123 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12D C123 H12E 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C121 C124 H12G 109.5 . . ?
C121 C124 H12H 109.5 . . ?
C121 C124 H12I 109.5 . . ?
H12G C124 H12H 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
C120 C125 H12J 108.1 . . ?
C120 C125 H12K 108.1 . . ?
C120 C125 C127 116.9(8) . . ?
H12J C125 H12K 107.3 . . ?
C127 C125 H12J 108.1 . . ?
C127 C125 H12K 108.1 . . ?
C127 C126 C131 118.5(8) . . ?
O12 C126 C127 119.8(8) . . ?
O12 C126 C131 121.6(8) . . ?
C126 C127 C125 123.7(8) . . ?
C128 C127 C125 117.0(9) . . ?
C128 C127 C126 118.9(9) . . ?
C127 C128 H128 118.0 . . ?
C129 C128 C127 124.1(9) . . ?
C129 C128 H128 118.0 . . ?
C128 C129 C132 124.3(10) . . ?
C130 C129 C128 114.8(9) . . ?
C130 C129 C132 120.9(10) . . ?
C129 C130 H130 117.8 . . ?
C129 C130 C131 124.4(9) . . ?
C131 C130 H130 117.8 . . ?
C126 C131 C136 121.2(8) . . ?
C130 C131 C126 119.2(9) . . ?
C130 C131 C136 119.6(8) . . ?
C129 C132 C133 110.8(11) . . ?
C134 C132 C129 113.0(10) . . ?
C134 C132 C133 105.8(12) . . ?
C134 C132 C135 111.5(11) . . ?
C135 C132 C129 108.2(11) . . ?
C135 C132 C133 107.3(12) . . ?
C132 C133 H13A 109.5 . . ?
C132 C133 H13B 109.5 . . ?
C132 C133 H13C 109.5 . . ?
H13A C133 H13B 109.5 . . ?
H13A C133 H13C 109.5 . . ?
H13B C133 H13C 109.5 . . ?
C132 C134 H13D 109.5 . . ?
C132 C134 H13E 109.5 . . ?
C132 C134 H13F 109.5 . . ?
H13D C134 H13E 109.5 . . ?
H13D C134 H13F 109.5 . . ?
H13E C134 H13F 109.5 . . ?
C132 C135 H13G 109.5 . . ?
C132 C135 H13H 109.5 . . ?
C132 C135 H13I 109.5 . . ?
H13G C135 H13H 109.5 . . ?
H13G C135 H13I 109.5 . . ?
H13H C135 H13I 109.5 . . ?
C72 C136 C131 116.0(7) . . ?
C72 C136 H13J 108.3 . . ?
C72 C136 H13K 108.3 . . ?
C131 C136 H13J 108.3 . . ?
C131 C136 H13K 108.3 . . ?
H13J C136 H13K 107.4 . . ?
C146 C141 C142 119.3(9) . . ?
O15 C141 C142 119.7(8) . . ?
O15 C141 C146 121.0(9) . . ?
C141 C142 C208 119.1(8) . . ?
C143 C142 C141 120.5(9) . . ?
C143 C142 C208 120.4(9) . . ?
C142 C143 H143 118.5 . . ?
C142 C143 C144 123.1(10) . . ?
C144 C143 H143 118.5 . . ?
C143 C144 C145 115.6(10) . . ?
C143 C144 C147 119.0(11) . . ?
C145 C144 C147 125.4(11) . . ?
C144 C145 H145 118.4 . . ?
C144 C145 C146 123.3(10) . . ?
C146 C145 H145 118.4 . . ?
C141 C146 C145 118.1(10) . . ?
C141 C146 C151 122.6(10) . . ?
C145 C146 C151 119.3(9) . . ?
C148 C147 C144 106.2(11) . . ?
C148 C147 C149 109.7(11) . . ?
C149 C147 C144 111.0(12) . . ?
C150 C147 C144 111.2(9) . . ?
C150 C147 C148 108.0(13) . . ?
C150 C147 C149 110.7(11) . . ?
C147 C148 H14A 109.5 . . ?
C147 C148 H14B 109.5 . . ?
C147 C148 H14C 109.5 . . ?
H14A C148 H14B 109.5 . . ?
H14A C148 H14C 109.5 . . ?
H14B C148 H14C 109.5 . . ?
C147 C149 H14D 109.5 . . ?
C147 C149 H14E 109.5 . . ?
C147 C149 H14F 109.5 . . ?
H14D C149 H14E 109.5 . . ?
H14D C149 H14F 109.5 . . ?
H14E C149 H14F 109.5 . . ?
C147 C150 H15A 109.5 . . ?
C147 C150 H15B 109.5 . . ?
C147 C150 H15C 109.5 . . ?
H15A C150 H15B 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C146 C151 H15D 108.1 . . ?
C146 C151 H15E 108.1 . . ?
C146 C151 C153 116.9(8) . . ?
H15D C151 H15E 107.3 . . ?
C153 C151 H15D 108.1 . . ?
C153 C151 H15E 108.1 . . ?
C153 C152 C157 119.9(8) . . ?
O16 C152 C153 122.5(8) . . ?
O16 C152 C157 117.5(7) . . ?
C152 C153 C151 123.0(8) . . ?
C154 C153 C151 118.6(8) . . ?
C154 C153 C152 118.4(8) . . ?
C153 C154 H154 117.6 . . ?
C153 C154 C155 124.8(8) . . ?
C155 C154 H154 117.6 . . ?
C154 C155 C156 115.8(8) . . ?
C154 C155 C158 123.9(9) . . ?
C156 C155 C158 120.3(9) . . ?
C155 C156 H156 118.5 . . ?
C155 C156 C157 123.0(8) . . ?
C157 C156 H156 118.5 . . ?
C152 C157 C162 120.8(8) . . ?
C156 C157 C152 118.1(8) . . ?
C156 C157 C162 120.9(8) . . ?
C159 C158 C155 109.0(10) . . ?
C160 C158 C155 112.5(9) . . ?
C160 C158 C159 110.1(10) . . ?
C160 C158 C161 107.0(11) . . ?
C161 C158 C155 110.6(8) . . ?
C161 C158 C159 107.5(11) . . ?
C158 C159 H15F 109.5 . . ?
C158 C159 H15G 109.5 . . ?
C158 C159 H15H 109.5 . . ?
H15F C159 H15G 109.5 . . ?
H15F C159 H15H 109.5 . . ?
H15G C159 H15H 109.5 . . ?
C158 C160 H16A 109.5 . . ?
C158 C160 H16B 109.5 . . ?
C158 C160 H16C 109.5 . . ?
H16A C160 H16B 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
C158 C161 H16D 109.5 . . ?
C158 C161 H16E 109.5 . . ?
C158 C161 H16F 109.5 . . ?
H16D C161 H16E 109.5 . . ?
H16D C161 H16F 109.5 . . ?
H16E C161 H16F 109.5 . . ?
C157 C162 H16G 108.0 . . ?
C157 C162 H16H 108.0 . . ?
C157 C162 C164 117.4(7) . . ?
H16G C162 H16H 107.2 . . ?
C164 C162 H16G 108.0 . . ?
C164 C162 H16H 108.0 . . ?
C164 C163 C168 118.6(8) . . ?
C164 C163 Li9 102.9(7) . . ?
C168 C163 Li9 122.7(7) . . ?
O17 C163 C164 121.2(8) . . ?
O17 C163 C168 120.2(8) . . ?
O17 C163 Li9 42.5(5) . . ?
C163 C164 C162 118.1(7) . . ?
C163 C164 C165 118.5(9) . . ?
C165 C164 C162 123.4(8) . . ?
C164 C165 H165 118.5 . . ?
C166 C165 C164 122.9(9) . . ?
C166 C165 H165 118.5 . . ?
C165 C166 C369 123.6(10) . . ?
C167 C166 C165 117.0(9) . . ?
C167 C166 C369 119.5(10) . . ?
C166 C167 H167 118.0 . . ?
C166 C167 C168 124.0(10) . . ?
C168 C167 H167 118.0 . . ?
C163 C168 C173 120.2(8) . . ?
C167 C168 C163 119.0(9) . . ?
C167 C168 C173 120.8(9) . . ?
C166 C369 C370 109.0(9) . . ?
C371 C369 C166 112.1(10) . . ?
C371 C369 C370 106.8(12) . . ?
C371 C369 C372 111.3(11) . . ?
C372 C369 C166 109.6(12) . . ?
C372 C369 C370 107.9(11) . . ?
C369 C370 H37A 109.5 . . ?
C369 C370 H37B 109.5 . . ?
C369 C370 H37C 109.5 . . ?
H37A C370 H37B 109.5 . . ?
H37A C370 H37C 109.5 . . ?
H37B C370 H37C 109.5 . . ?
C369 C371 H37D 109.5 . . ?
C369 C371 H37E 109.5 . . ?
C369 C371 H37F 109.5 . . ?
H37D C371 H37E 109.5 . . ?
H37D C371 H37F 109.5 . . ?
H37E C371 H37F 109.5 . . ?
C369 C372 H37G 109.5 . . ?
C369 C372 H37H 109.5 . . ?
C369 C372 H37I 109.5 . . ?
H37G C372 H37H 109.5 . . ?
H37G C372 H37I 109.5 . . ?
H37H C372 H37I 109.5 . . ?
C168 C173 H17A 108.2 . . ?
C168 C173 H17B 108.2 . . ?
C168 C173 C175 116.3(9) . . ?
H17A C173 H17B 107.4 . . ?
C175 C173 H17A 108.2 . . ?
C175 C173 H17B 108.2 . . ?
C175 C174 C179 118.3(10) . . ?
C175 C174 Li6 137.7(7) . . ?
C175 C174 Li10 116.3(10) . . ?
C179 C174 Li6 92.7(8) . . ?
C179 C174 Li10 108.1(8) . . ?
O18 C174 C175 122.8(11) . . ?
O18 C174 C179 118.9(10) . . ?
O18 C174 Li6 39.1(6) . . ?
O18 C174 Li10 41.8(5) . . ?
Li10 C174 Li6 74.8(6) . . ?
C174 C175 C173 122.2(9) . . ?
C174 C175 C176 120.8(13) . . ?
C176 C175 C173 116.9(11) . . ?
C175 C176 H176 118.8 . . ?
C177 C176 C175 122.3(13) . . ?
C177 C176 H176 118.8 . . ?
C176 C177 C178 117.6(11) . . ?
C176 C177 C180 124.0(15) . . ?
C178 C177 C180 118.4(16) . . ?
C177 C178 H178 119.5 . . ?
C179 C178 C177 121.0(14) . . ?
C179 C178 H178 119.5 . . ?
C174 C179 C178 119.8(12) . . ?
C174 C179 C184 122.7(9) . . ?
C178 C179 C184 117.5(12) . . ?
C177 C180 C182 110.3(16) . . ?
C181 C180 C177 110.4(14) . . ?
C181 C180 C182 104.3(14) . . ?
C181 C180 C183 118.5(18) . . ?
C183 C180 C177 109.4(12) . . ?
C183 C180 C182 103.4(17) . . ?
C180 C181 H18A 109.5 . . ?
C180 C181 H18B 109.5 . . ?
C180 C181 H18C 109.5 . . ?
H18A C181 H18B 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C180 C182 H18D 109.5 . . ?
C180 C182 H18E 109.5 . . ?
C180 C182 H18F 109.5 . . ?
H18D C182 H18E 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
C180 C183 H18G 109.5 . . ?
C180 C183 H18H 109.5 . . ?
C180 C183 H18I 109.5 . . ?
H18G C183 H18H 109.5 . . ?
H18G C183 H18I 109.5 . . ?
H18H C183 H18I 109.5 . . ?
C179 C184 H18J 108.4 . . ?
C179 C184 H18K 108.4 . . ?
H18J C184 H18K 107.4 . . ?
C186 C184 C179 115.6(9) . . ?
C186 C184 H18J 108.4 . . ?
C186 C184 H18K 108.4 . . ?
C190 C185 C186 119.9(10) . . ?
O19 C185 C186 118.8(11) . . ?
O19 C185 C190 121.2(9) . . ?
C185 C186 C184 121.5(10) . . ?
C187 C186 C184 118.8(12) . . ?
C187 C186 C185 119.7(14) . . ?
C186 C187 H187 119.8 . . ?
C186 C187 C188 120.5(13) . . ?
C188 C187 H187 119.8 . . ?
C187 C188 C191 121.8(13) . . ?
C189 C188 C187 116.5(11) . . ?
C189 C188 C191 121.7(15) . . ?
C188 C189 H189 118.5 . . ?
C188 C189 C190 123.1(16) . . ?
C190 C189 H189 118.5 . . ?
C185 C190 C189 120.2(12) . . ?
C185 C190 C197 122.9(9) . . ?
C189 C190 C197 116.8(13) . . ?
C190 C197 H19D 109.1 . . ?
C190 C197 H19E 109.1 . . ?
H19D C197 H19E 107.9 . . ?
C199 C197 C190 112.3(9) . . ?
C199 C197 H19D 109.1 . . ?
C199 C197 H19E 109.1 . . ?
C203 C198 C199 117.8(9) . . ?
O20 C198 C199 120.3(8) . . ?
O20 C198 C203 121.8(8) . . ?
C198 C199 C197 122.1(9) . . ?
C198 C199 C200 118.3(9) . . ?
C200 C199 C197 119.6(9) . . ?
C199 C200 H200 118.4 . . ?
C201 C200 C199 123.3(10) . . ?
C201 C200 H200 118.4 . . ?
C200 C201 C202 114.8(10) . . ?
C200 C201 C204 124.4(11) . . ?
C202 C201 C204 120.0(11) . . ?
C201 C202 H202 117.9 . . ?
C203 C202 C201 124.2(10) . . ?
C203 C202 H202 117.9 . . ?
C198 C203 C208 115.9(8) . . ?
C202 C203 C198 121.5(9) . . ?
C202 C203 C208 122.6(9) . . ?
C142 C208 H20D 109.3 . . ?
C142 C208 H20E 109.3 . . ?
C203 C208 C142 111.5(8) . . ?
C203 C208 H20D 109.3 . . ?
C203 C208 H20E 109.3 . . ?
H20D C208 H20E 108.0 . . ?
C212 C211 Li8 126.9(6) . . ?
C216 C211 C212 118.8(8) . . ?
C216 C211 Li8 96.8(6) . . ?
O21 C211 C212 120.0(7) . . ?
O21 C211 C216 121.1(8) . . ?
O21 C211 Li8 47.4(5) . . ?
C211 C212 C276 119.8(8) . . ?
C213 C212 C211 118.8(8) . . ?
C213 C212 C276 121.3(8) . . ?
C212 C213 H213 118.3 . . ?
C214 C213 C212 123.4(9) . . ?
C214 C213 H213 118.3 . . ?
C213 C214 C215 116.6(9) . . ?
C213 C214 C217 120.4(9) . . ?
C215 C214 C217 123.0(9) . . ?
C214 C215 H215 118.0 . . ?
C214 C215 C216 123.9(9) . . ?
C216 C215 H215 118.0 . . ?
C211 C216 C221 122.0(8) . . ?
C215 C216 C211 118.3(8) . . ?
C215 C216 C221 119.7(8) . . ?
C214 C217 C220 109.9(9) . . ?
C218 C217 C214 110.5(9) . . ?
C218 C217 C220 107.4(11) . . ?
C219 C217 C214 109.1(9) . . ?
C219 C217 C218 110.8(11) . . ?
C219 C217 C220 109.2(10) . . ?
C217 C218 H21D 109.5 . . ?
C217 C218 H21E 109.5 . . ?
C217 C218 H21F 109.5 . . ?
H21D C218 H21E 109.5 . . ?
H21D C218 H21F 109.5 . . ?
H21E C218 H21F 109.5 . . ?
C217 C219 H21G 109.5 . . ?
C217 C219 H21H 109.5 . . ?
C217 C219 H21I 109.5 . . ?
H21G C219 H21H 109.5 . . ?
H21G C219 H21I 109.5 . . ?
H21H C219 H21I 109.5 . . ?
C217 C220 H22C 109.5 . . ?
C217 C220 H22D 109.5 . . ?
C217 C220 H22E 109.5 . . ?
H22C C220 H22D 109.5 . . ?
H22C C220 H22E 109.5 . . ?
H22D C220 H22E 109.5 . . ?
C216 C221 H22F 108.9 . . ?
C216 C221 H22G 108.9 . . ?
H22F C221 H22G 107.7 . . ?
C223 C221 C216 113.3(7) . . ?
C223 C221 H22F 108.9 . . ?
C223 C221 H22G 108.9 . . ?
C227 C222 C223 120.0(8) . . ?
O22 C222 C223 117.6(7) . . ?
O22 C222 C227 122.4(8) . . ?
C222 C223 C221 119.2(7) . . ?
C224 C223 C221 122.4(8) . . ?
C224 C223 C222 118.5(8) . . ?
C223 C224 H224 118.9 . . ?
C223 C224 C225 122.2(9) . . ?
C225 C224 H224 118.9 . . ?
C224 C225 C228 118.9(9) . . ?
C226 C225 C224 117.5(8) . . ?
C226 C225 C228 123.5(8) . . ?
C225 C226 H226 118.8 . . ?
C225 C226 C227 122.5(8) . . ?
C227 C226 H226 118.8 . . ?
C222 C227 C226 119.3(8) . . ?
C222 C227 C232 120.4(8) . . ?
C226 C227 C232 120.4(8) . . ?
C229 C228 C225 109.4(9) . . ?
C229 C228 C231 109.4(10) . . ?
C230 C228 C225 109.2(9) . . ?
C230 C228 C229 110.2(11) . . ?
C230 C228 C231 108.3(9) . . ?
C231 C228 C225 110.2(9) . . ?
C228 C229 H22H 109.5 . . ?
C228 C229 H22I 109.5 . . ?
C228 C229 H22J 109.5 . . ?
H22H C229 H22I 109.5 . . ?
H22H C229 H22J 109.5 . . ?
H22I C229 H22J 109.5 . . ?
C228 C230 H23A 109.5 . . ?
C228 C230 H23B 109.5 . . ?
C228 C230 H23C 109.5 . . ?
H23A C230 H23B 109.5 . . ?
H23A C230 H23C 109.5 . . ?
H23B C230 H23C 109.5 . . ?
C228 C231 H23D 109.5 . . ?
C228 C231 H23E 109.5 . . ?
C228 C231 H23F 109.5 . . ?
H23D C231 H23E 109.5 . . ?
H23D C231 H23F 109.5 . . ?
H23E C231 H23F 109.5 . . ?
C227 C232 H23G 108.9 . . ?
C227 C232 H23H 108.9 . . ?
H23G C232 H23H 107.7 . . ?
C234 C232 C227 113.6(7) . . ?
C234 C232 H23G 108.9 . . ?
C234 C232 H23H 108.9 . . ?
C238 C233 C234 120.7(8) . . ?
O23 C233 C234 120.4(7) . . ?
O23 C233 C238 118.8(7) . . ?
C233 C234 C232 119.6(7) . . ?
C235 C234 C232 120.8(8) . . ?
C235 C234 C233 119.6(8) . . ?
C234 C235 H235 118.7 . . ?
C234 C235 C236 122.5(8) . . ?
C236 C235 H235 118.7 . . ?
C235 C236 C237 116.3(8) . . ?
C235 C236 C239 120.9(9) . . ?
C237 C236 C239 122.8(9) . . ?
C236 C237 H237 118.9 . . ?
C238 C237 C236 122.2(8) . . ?
C238 C237 H237 118.9 . . ?
C233 C238 C237 118.5(8) . . ?
C233 C238 C243 121.5(8) . . ?
C237 C238 C243 119.4(8) . . ?
C236 C239 C240 109.0(12) . . ?
C241 C239 C236 112.8(11) . . ?
C241 C239 C240 99.3(16) . . ?
C241 C239 C242 117.6(14) . . ?
C242 C239 C236 114.6(10) . . ?
C242 C239 C240 101.2(15) . . ?
C239 C240 H24A 109.5 . . ?
C239 C240 H24B 109.5 . . ?
C239 C240 H24C 109.5 . . ?
H24A C240 H24B 109.5 . . ?
H24A C240 H24C 109.5 . . ?
H24B C240 H24C 109.5 . . ?
C239 C241 H24D 109.5 . . ?
C239 C241 H24E 109.5 . . ?
C239 C241 H24F 109.5 . . ?
H24D C241 H24E 109.5 . . ?
H24D C241 H24F 109.5 . . ?
H24E C241 H24F 109.5 . . ?
C239 C242 H24G 109.5 . . ?
C239 C242 H24H 109.5 . . ?
C239 C242 H24I 109.5 . . ?
H24G C242 H24H 109.5 . . ?
H24G C242 H24I 109.5 . . ?
H24H C242 H24I 109.5 . . ?
C238 C243 H24J 108.2 . . ?
C238 C243 H24K 108.2 . . ?
C238 C243 C245 116.2(7) . . ?
H24J C243 H24K 107.4 . . ?
C245 C243 H24J 108.2 . . ?
C245 C243 H24K 108.2 . . ?
C249 C244 C245 119.7(9) . . ?
O24 C244 C245 121.4(8) . . ?
O24 C244 C249 118.9(8) . . ?
C244 C245 C243 119.2(8) . . ?
C246 C245 C243 121.2(8) . . ?
C246 C245 C244 119.1(8) . . ?
C245 C246 H246 118.6 . . ?
C245 C246 C247 122.9(9) . . ?
C247 C246 H246 118.6 . . ?
C246 C247 C250 120.3(9) . . ?
C248 C247 C246 117.6(9) . . ?
C248 C247 C250 122.1(9) . . ?
C247 C248 H248 119.3 . . ?
C247 C248 C249 121.4(9) . . ?
C249 C248 H248 119.3 . . ?
C244 C249 C248 119.2(9) . . ?
C244 C249 C254 118.9(9) . . ?
C248 C249 C254 121.9(9) . . ?
C247 C250 C251 108.6(9) . . ?
C247 C250 C253 111.5(10) . . ?
C251 C250 C253 106.6(9) . . ?
C252 C250 C247 109.7(9) . . ?
C252 C250 C251 109.3(11) . . ?
C252 C250 C253 111.0(10) . . ?
C250 C251 H25A 109.5 . . ?
C250 C251 H25B 109.5 . . ?
C250 C251 H25C 109.5 . . ?
H25A C251 H25B 109.5 . . ?
H25A C251 H25C 109.5 . . ?
H25B C251 H25C 109.5 . . ?
C250 C252 H25D 109.5 . . ?
C250 C252 H25E 109.5 . . ?
C250 C252 H25F 109.5 . . ?
H25D C252 H25E 109.5 . . ?
H25D C252 H25F 109.5 . . ?
H25E C252 H25F 109.5 . . ?
C250 C253 H25G 109.5 . . ?
C250 C253 H25H 109.5 . . ?
C250 C253 H25I 109.5 . . ?
H25G C253 H25H 109.5 . . ?
H25G C253 H25I 109.5 . . ?
H25H C253 H25I 109.5 . . ?
C249 C254 H25J 108.4 . . ?
C249 C254 H25K 108.4 . . ?
C249 C254 C256 115.3(8) . . ?
H25J C254 H25K 107.5 . . ?
C256 C254 H25J 108.4 . . ?
C256 C254 H25K 108.4 . . ?
C256 C255 Li9 100.6(6) . . ?
C260 C255 C256 116.5(8) . . ?
C260 C255 Li9 120.9(7) . . ?
O25 C255 C256 120.9(8) . . ?
O25 C255 C260 122.6(8) . . ?
O25 C255 Li9 49.0(5) . . ?
C255 C256 C254 120.3(8) . . ?
C257 C256 C254 119.8(9) . . ?
C257 C256 C255 119.8(9) . . ?
C256 C257 H257 118.2 . . ?
C256 C257 C258 123.5(9) . . ?
C258 C257 H257 118.2 . . ?
C257 C258 C259 116.1(9) . . ?
C257 C258 C261 120.9(9) . . ?
C259 C258 C261 122.8(9) . . ?
C258 C259 H259 118.9 . . ?
C260 C259 C258 122.2(9) . . ?
C260 C259 H259 118.9 . . ?
C255 C260 C265 118.9(7) . . ?
C259 C260 C255 121.4(9) . . ?
C259 C260 C265 119.5(8) . . ?
C262 C261 C258 112.4(9) . . ?
C262 C261 C263 107.7(13) . . ?
C263 C261 C258 110.3(9) . . ?
C264 C261 C258 113.5(9) . . ?
C264 C261 C262 108.8(11) . . ?
C264 C261 C263 103.6(11) . . ?
C261 C262 H26A 109.5 . . ?
C261 C262 H26B 109.5 . . ?
C261 C262 H26C 109.5 . . ?
H26A C262 H26B 109.5 . . ?
H26A C262 H26C 109.5 . . ?
H26B C262 H26C 109.5 . . ?
C261 C263 H26D 109.5 . . ?
C261 C263 H26E 109.5 . . ?
C261 C263 H26F 109.5 . . ?
H26D C263 H26E 109.5 . . ?
H26D C263 H26F 109.5 . . ?
H26E C263 H26F 109.5 . . ?
C261 C264 H26G 109.5 . . ?
C261 C264 H26H 109.5 . . ?
C261 C264 H26I 109.5 . . ?
H26G C264 H26H 109.5 . . ?
H26G C264 H26I 109.5 . . ?
H26H C264 H26I 109.5 . . ?
C260 C265 H26J 107.9 . . ?
C260 C265 H26K 107.9 . . ?
H26J C265 H26K 107.2 . . ?
C267 C265 C260 117.5(7) . . ?
C267 C265 H26J 107.9 . . ?
C267 C265 H26K 107.9 . . ?
C271 C266 C267 118.9(7) . . ?
O26 C266 C267 119.1(8) . . ?
O26 C266 C271 122.0(7) . . ?
C266 C267 C265 123.3(7) . . ?
C268 C267 C265 119.3(7) . . ?
C268 C267 C266 117.1(8) . . ?
C267 C268 H268 117.5 . . ?
C269 C268 C267 125.1(8) . . ?
C269 C268 H268 117.5 . . ?
C268 C269 C270 115.0(8) . . ?
C268 C269 C272 121.3(8) . . ?
C270 C269 C272 123.4(8) . . ?
C269 C270 H270 117.9 . . ?
C271 C270 C269 124.3(9) . . ?
C271 C270 H270 117.9 . . ?
C266 C271 C276 122.2(7) . . ?
C270 C271 C266 119.5(8) . . ?
C270 C271 C276 118.3(8) . . ?
C269 C272 C274 110.6(8) . . ?
C269 C272 C275 108.6(8) . . ?
C273 C272 C269 111.9(8) . . ?
C273 C272 C274 107.4(8) . . ?
C273 C272 C275 108.3(9) . . ?
C275 C272 C274 110.0(9) . . ?
C272 C273 H27A 109.5 . . ?
C272 C273 H27B 109.5 . . ?
C272 C273 H27C 109.5 . . ?
H27A C273 H27B 109.5 . . ?
H27A C273 H27C 109.5 . . ?
H27B C273 H27C 109.5 . . ?
C272 C274 H27D 109.5 . . ?
C272 C274 H27E 109.5 . . ?
C272 C274 H27F 109.5 . . ?
H27D C274 H27E 109.5 . . ?
H27D C274 H27F 109.5 . . ?
H27E C274 H27F 109.5 . . ?
C272 C275 H27G 109.5 . . ?
C272 C275 H27H 109.5 . . ?
C272 C275 H27I 109.5 . . ?
H27G C275 H27H 109.5 . . ?
H27G C275 H27I 109.5 . . ?
H27H C275 H27I 109.5 . . ?
C212 C276 C271 113.5(7) . . ?
C212 C276 H27J 108.9 . . ?
C212 C276 H27K 108.9 . . ?
C271 C276 H27J 108.9 . . ?
C271 C276 H27K 108.9 . . ?
H27J C276 H27K 107.7 . . ?
N4 C305 C306 178.0(19) . . ?
C305 C306 H30J 109.5 . . ?
C305 C306 H30K 109.5 . . ?
C305 C306 H30L 109.5 . . ?
H30J C306 H30K 109.5 . . ?
H30J C306 H30L 109.5 . . ?
H30K C306 H30L 109.5 . . ?
N5 C307 C308 178(2) . . ?
C307 C308 H30M 109.5 . . ?
C307 C308 H30N 109.5 . . ?
C307 C308 H30O 109.5 . . ?
H30M C308 H30N 109.5 . . ?
H30M C308 H30O 109.5 . . ?
H30N C308 H30O 109.5 . . ?
N6 C309 C310 175(2) . . ?
C309 C310 H31J 109.5 . . ?
C309 C310 H31K 109.5 . . ?
C309 C310 H31L 109.5 . . ?
H31J C310 H31K 109.5 . . ?
H31J C310 H31L 109.5 . . ?
H31K C310 H31L 109.5 . . ?
N7 C311 C312 177.7(17) . . ?
C311 C312 H31D 109.5 . . ?
C311 C312 H31E 109.5 . . ?
C311 C312 H31F 109.5 . . ?
H31D C312 H31E 109.5 . . ?
H31D C312 H31F 109.5 . . ?
H31E C312 H31F 109.5 . . ?
N8 C313 C314 178.9(13) . . ?
C313 C314 H31M 109.5 . . ?
C313 C314 H31N 109.5 . . ?
C313 C314 H31O 109.5 . . ?
H31M C314 H31N 109.5 . . ?
H31M C314 H31O 109.5 . . ?
H31N C314 H31O 109.5 . . ?
N9 C315 C316 178(2) . . ?
C315 C316 H31P 109.5 . . ?
C315 C316 H31Q 109.5 . . ?
C315 C316 H31R 109.5 . . ?
H31P C316 H31Q 109.5 . . ?
H31P C316 H31R 109.5 . . ?
H31Q C316 H31R 109.5 . . ?
C311 N7 Li6 150.9(9) . . ?
C1 O1 Li1 99.7(6) . . ?
C1 O1 Li4 139.2(7) . . ?
Li4 O1 Li1 78.0(6) . . ?
C12 O2 Li3 123.6(6) . . ?
C12 O2 Li4 139.4(7) . . ?
C12 O2 Li5 114.8(7) . . ?
Li4 O2 Li3 81.1(6) . . ?
Li5 O2 Li3 105.2(6) . . ?
Li5 O2 Li4 83.2(7) . . ?
C23 O3 Pb2 98.6(5) . . ?
C23 O3 Li2 86.5(7) . . ?
C23 O3 Li3 143.4(7) . . ?
Li2 O3 Pb2 157.1(6) . . ?
Li3 O3 Pb2 93.9(5) . . ?
Li3 O3 Li2 95.1(7) . . ?
C34 O4 H4 108.4(17) . . ?
C34 O4 Li2 141.8(8) . . ?
Li2 O4 H4 107.3(16) . . ?
C45 O5 Pb1 131.0(6) . . ?
C56 O6 Pb1 104.7(5) . . ?
C56 O6 Li1 151.5(7) . . ?
Li1 O6 Pb1 91.6(5) . . ?
C71 O7 Pb3 104.6(4) . . ?
C71 O7 Li5 120.6(7) . . ?
Li5 O7 Pb3 122.3(5) . . ?
C82 O8 Pb2 131.4(6) . . ?
C82 O8 Pb3 123.4(6) . . ?
Pb3 O8 Pb2 104.7(2) . . ?
C93 O9 Pb4 129.0(5) . . ?
C93 O9 Pb5 117.6(5) . . ?
Pb4 O9 Pb5 112.0(3) . . ?
C104 O10 Pb2 118.8(5) . . ?
C104 O10 Pb4 106.0(5) . . ?
Pb2 O10 Pb4 131.1(2) . . ?
C115 O11 Li1 109.8(7) . . ?
C115 O11 Li3 128.3(6) . . ?
C115 O11 Li4 137.6(7) . . ?
Li1 O11 Li3 106.7(7) . . ?
Li1 O11 Li4 82.9(7) . . ?
Li4 O11 Li3 81.6(7) . . ?
C126 O12 Li4 128.9(7) . . ?
C126 O12 Li5 113.5(7) . . ?
Li4 O12 Li5 83.0(7) . . ?
Li1 O13 Pb1 89.8(5) . . ?
Li2 O13 Pb1 121.8(6) . . ?
Li2 O13 Li1 131.8(8) . . ?
Pb3 O14 Pb2 114.1(2) . . ?
Li3 O14 Pb2 98.3(5) . . ?
Li3 O14 Pb3 127.8(5) . . ?
C141 O15 Pb4 120.5(5) . . ?
C141 O15 Pb5 126.7(5) . . ?
Pb5 O15 Pb4 111.5(2) . . ?
C152 O16 Pb5 104.9(5) . . ?
C152 O16 Pb6 119.8(5) . . ?
Pb6 O16 Pb5 130.3(2) . . ?
C163 O17 Li7 128.4(7) . . ?
C163 O17 Li9 109.3(7) . . ?
Li9 O17 Li7 109.3(6) . . ?
C174 O18 Li6 114.5(8) . . ?
C174 O18 Li10 110.4(7) . . ?
Li6 O18 Li10 119.8(8) . . ?
C185 O19 Pb7 103.3(5) . . ?
C185 O19 Li6 121.4(7) . . ?
Li6 O19 Pb7 121.8(6) . . ?
C198 O20 Pb6 129.9(5) . . ?
C198 O20 Pb7 123.5(5) . . ?
Pb7 O20 Pb6 106.2(2) . . ?
C211 O21 Pb6 98.1(4) . . ?
C211 O21 Li7 141.4(6) . . ?
C211 O21 Li8 102.2(6) . . ?
Li7 O21 Pb6 92.3(4) . . ?
Li8 O21 Pb6 142.0(5) . . ?
Li8 O21 Li7 91.4(6) . . ?
C222 O22 Li8 147.5(7) . . ?
C233 O23 Pb8 131.5(5) . . ?
C244 O24 Pb8 107.0(5) . . ?
C244 O24 Li9 149.7(7) . . ?
Li9 O24 Pb8 92.4(5) . . ?
C255 O25 Li9 101.5(6) . . ?
C266 O26 Li6 116.9(7) . . ?
C266 O26 Li7 121.8(6) . . ?
Li6 O26 Li7 104.9(6) . . ?
Pb7 O27 Pb6 113.5(2) . . ?
Li7 O27 Pb6 98.8(4) . . ?
Li7 O27 Pb7 126.1(4) . . ?
Li8 O28 Pb8 122.7(5) . . ?
Li8 O28 Li9 112.7(6) . . ?
Li9 O28 Pb8 90.0(5) . . ?
O5 Pb1 O6 81.6(2) . . ?
O5 Pb1 Li1 94.2(3) . . ?
O6 Pb1 Li1 39.1(3) . . ?
O13 Pb1 O5 85.2(2) . . ?
O13 Pb1 O6 78.2(2) . . ?
O13 Pb1 Li1 42.5(3) . . ?
O3 Pb2 O8 115.89(19) . . ?
O3 Pb2 Li3 36.4(3) . . ?
O8 Pb2 Li3 92.1(3) . . ?
O10 Pb2 O3 101.5(2) . . ?
O10 Pb2 O8 118.5(2) . . ?
O10 Pb2 Li3 90.9(3) . . ?
O14 Pb2 O3 74.45(19) . . ?
O14 Pb2 O8 67.7(2) . . ?
O14 Pb2 O10 78.7(2) . . ?
O14 Pb2 Li3 38.0(3) . . ?
O7 Pb3 Cl1 161.29(15) . . ?
O8 Pb3 O7 88.0(2) . . ?
O8 Pb3 Cl1 96.67(15) . . ?
O14 Pb3 O7 87.31(19) . . ?
O14 Pb3 O8 71.3(2) . . ?
O14 Pb3 Cl1 77.14(14) . . ?
O9 Pb4 O10 79.2(2) . . ?
O9 Pb4 O15 67.9(2) . . ?
O9 Pb4 Cl1 90.26(17) . . ?
O10 Pb4 O15 147.1(2) . . ?
O10 Pb4 Cl1 92.01(15) . . ?
O15 Pb4 Cl1 87.47(14) . . ?
O9 Pb5 Cl2 89.49(15) . . ?
O15 Pb5 O9 68.5(2) . . ?
O15 Pb5 O16 80.8(2) . . ?
O15 Pb5 Cl2 87.11(16) . . ?
O16 Pb5 O9 149.0(2) . . ?
O16 Pb5 Cl2 92.81(14) . . ?
O16 Pb6 O20 117.6(2) . . ?
O16 Pb6 O21 98.96(18) . . ?
O16 Pb6 Li7 90.3(3) . . ?
O20 Pb6 O21 117.58(18) . . ?
O20 Pb6 Li7 90.8(3) . . ?
O21 Pb6 Li7 37.5(3) . . ?
O27 Pb6 O16 77.90(19) . . ?
O27 Pb6 O20 67.0(2) . . ?
O27 Pb6 O21 74.49(17) . . ?
O27 Pb6 Li7 37.2(3) . . ?
O19 Pb7 Cl2 162.82(17) . . ?
O20 Pb7 O19 89.0(2) . . ?
O20 Pb7 Cl2 94.26(16) . . ?
O27 Pb7 O19 87.50(19) . . ?
O27 Pb7 O20 71.6(2) . . ?
O27 Pb7 Cl2 77.61(14) . . ?
O23 Pb8 Li9 94.8(3) . . ?
O24 Pb8 O23 82.0(2) . . ?
O24 Pb8 Li9 39.0(3) . . ?
O28 Pb8 O23 83.6(2) . . ?
O28 Pb8 O24 77.2(2) . . ?
O28 Pb8 Li9 42.4(3) . . ?
Pb4 Cl1 Pb3 128.58(10) . . ?
Pb5 Cl2 Pb7 128.02(9) . . ?
C1 Li1 C115 135.3(7) . . ?
C1 Li1 Pb1 74.6(4) . . ?
C1 Li1 Li3 115.2(6) . . ?
C115 Li1 Pb1 149.6(6) . . ?
C115 Li1 Li3 62.1(4) . . ?
O1 Li1 C1 29.9(3) . . ?
O1 Li1 C115 105.7(6) . . ?
O1 Li1 Pb1 104.5(5) . . ?
O1 Li1 Li3 100.3(6) . . ?
O1 Li1 Li4 49.3(5) . . ?
O6 Li1 C1 91.7(6) . . ?
O6 Li1 C115 113.4(7) . . ?
O6 Li1 O1 112.7(7) . . ?
O6 Li1 O13 92.6(7) . . ?
O6 Li1 Pb1 49.3(4) . . ?
O6 Li1 Li3 146.1(8) . . ?
O6 Li1 Li4 161.0(9) . . ?
O11 Li1 C1 122.2(7) . . ?
O11 Li1 C115 28.2(3) . . ?
O11 Li1 O1 94.2(7) . . ?
O11 Li1 O6 140.6(9) . . ?
O11 Li1 O13 105.7(8) . . ?
O11 Li1 Pb1 151.3(8) . . ?
O11 Li1 Li3 37.7(4) . . ?
O11 Li1 Li4 49.4(5) . . ?
O13 Li1 C1 89.9(6) . . ?
O13 Li1 C115 123.3(7) . . ?
O13 Li1 O1 109.0(7) . . ?
O13 Li1 Pb1 47.7(3) . . ?
O13 Li1 Li3 68.5(5) . . ?
O13 Li1 Li4 99.2(7) . . ?
Pb1 Li1 Li3 116.0(6) . . ?
Li4 Li1 C1 73.6(5) . . ?
Li4 Li1 C115 72.2(5) . . ?
Li4 Li1 Pb1 133.3(7) . . ?
Li4 Li1 Li3 52.9(5) . . ?
C23 Li2 H4 121.9(15) . . ?
C23 Li2 Li3 71.0(6) . . ?
O3 Li2 C23 34.5(4) . . ?
O3 Li2 H4 118(2) . . ?
O3 Li2 Li3 40.9(5) . . ?
O4 Li2 C23 107.5(8) . . ?
O4 Li2 O3 115.7(9) . . ?
O4 Li2 H4 20.6(4) . . ?
O4 Li2 O13 107.8(9) . . ?
O4 Li2 Li3 136.8(10) . . ?
O4 Li2 O29 99.5(9) . . ?
O13 Li2 C23 141.5(9) . . ?
O13 Li2 O3 113.6(9) . . ?
O13 Li2 H4 89.4(10) . . ?
O13 Li2 Li3 73.0(6) . . ?
O13 Li2 O29 99.8(9) . . ?
Li3 Li2 H4 123.3(16) . . ?
O29 Li2 C23 88.8(8) . . ?
O29 Li2 O3 118.4(9) . . ?
O29 Li2 H4 112.5(16) . . ?
O29 Li2 Li3 123.3(8) . . ?
O2 Li3 O11 96.4(7) . . ?
O2 Li3 O14 127.5(8) . . ?
O2 Li3 Pb2 140.5(7) . . ?
O2 Li3 Li1 82.8(6) . . ?
O2 Li3 Li2 94.6(6) . . ?
O2 Li3 Li4 49.1(5) . . ?
O2 Li3 Li5 37.0(4) . . ?
O3 Li3 O2 117.1(8) . . ?
O3 Li3 O11 132.7(8) . . ?
O3 Li3 O14 93.4(6) . . ?
O3 Li3 Pb2 49.7(4) . . ?
O3 Li3 Li1 113.2(7) . . ?
O3 Li3 Li2 44.0(5) . . ?
O3 Li3 Li4 156.7(8) . . ?
O3 Li3 Li5 130.6(7) . . ?
O11 Li3 O14 90.9(6) . . ?
O11 Li3 Pb2 119.4(6) . . ?
O11 Li3 Li1 35.6(4) . . ?
O11 Li3 Li2 105.1(7) . . ?
O11 Li3 Li4 48.5(5) . . ?
O11 Li3 Li5 96.4(6) . . ?
O14 Li3 Pb2 43.7(3) . . ?
O14 Li3 Li1 124.9(7) . . ?
O14 Li3 Li2 133.2(7) . . ?
O14 Li3 Li4 109.9(7) . . ?
O14 Li3 Li5 90.6(6) . . ?
Li1 Li3 Pb2 136.0(6) . . ?
Li1 Li3 Li5 104.2(6) . . ?
Li2 Li3 Pb2 91.7(5) . . ?
Li2 Li3 Li1 73.5(6) . . ?
Li2 Li3 Li5 129.5(7) . . ?
Li4 Li3 Pb2 153.6(7) . . ?
Li4 Li3 Li1 52.1(5) . . ?
Li4 Li3 Li2 113.6(7) . . ?
Li4 Li3 Li5 53.3(5) . . ?
Li5 Li3 Pb2 116.6(5) . . ?
O1 Li4 Li1 52.8(5) . . ?
O1 Li4 Li3 124.9(8) . . ?
O1 Li4 Li5 145.0(8) . . ?
O2 Li4 O1 118.3(8) . . ?
O2 Li4 Li1 100.1(7) . . ?
O2 Li4 Li3 49.7(5) . . ?
O2 Li4 Li5 48.1(5) . . ?
O11 Li4 O1 95.8(7) . . ?
O11 Li4 O2 98.4(7) . . ?
O11 Li4 O12 118.7(8) . . ?
O11 Li4 Li1 47.7(5) . . ?
O11 Li4 Li3 49.9(5) . . ?
O11 Li4 Li5 116.7(8) . . ?
O12 Li4 O1 126.5(8) . . ?
O12 Li4 O2 96.9(7) . . ?
O12 Li4 Li1 159.6(9) . . ?
O12 Li4 Li3 108.5(8) . . ?
O12 Li4 Li5 48.9(5) . . ?
Li1 Li4 Li3 75.0(6) . . ?
Li1 Li4 Li5 146.2(8) . . ?
Li3 Li4 Li5 74.4(6) . . ?
O2 Li5 O12 96.8(7) . . ?
O2 Li5 Li3 37.8(4) . . ?
O2 Li5 Li4 48.7(5) . . ?
O2 Li5 N10 103.1(7) . . ?
O7 Li5 O2 118.8(8) . . ?
O7 Li5 O12 108.6(8) . . ?
O7 Li5 Li3 86.6(6) . . ?
O7 Li5 Li4 125.7(8) . . ?
O7 Li5 N10 115.1(8) . . ?
O12 Li5 Li3 89.7(6) . . ?
O12 Li5 Li4 48.1(5) . . ?
O12 Li5 N10 113.2(8) . . ?
Li4 Li5 Li3 52.4(5) . . ?
N10 Li5 Li3 138.7(7) . . ?
N10 Li5 Li4 119.2(8) . . ?
C174 Li6 Li7 91.7(6) . . ?
C174 Li6 Li10 52.0(5) . . ?
N7 Li6 C174 130.5(7) . . ?
N7 Li6 Li7 135.5(7) . . ?
N7 Li6 Li10 89.1(7) . . ?
O18 Li6 C174 26.4(4) . . ?
O18 Li6 N7 118.9(8) . . ?
O18 Li6 O26 97.6(8) . . ?
O18 Li6 Li7 92.3(7) . . ?
O18 Li6 Li10 30.2(5) . . ?
O19 Li6 C174 83.8(6) . . ?
O19 Li6 N7 110.0(9) . . ?
O19 Li6 O18 110.2(8) . . ?
O19 Li6 O26 116.9(8) . . ?
O19 Li6 Li7 84.4(6) . . ?
O19 Li6 Li10 130.9(7) . . ?
O26 Li6 C174 112.4(8) . . ?
O26 Li6 N7 103.0(7) . . ?
O26 Li6 Li7 37.7(4) . . ?
O26 Li6 Li10 100.9(8) . . ?
Li7 Li6 Li10 113.5(7) . . ?
O17 Li7 O21 127.7(7) . . ?
O17 Li7 O27 91.5(6) . . ?
O17 Li7 Pb6 119.5(6) . . ?
O17 Li7 Li6 97.5(6) . . ?
O17 Li7 Li8 92.3(6) . . ?
O17 Li7 Li9 34.8(4) . . ?
O21 Li7 O27 94.1(6) . . ?
O21 Li7 Pb6 50.3(3) . . ?
O21 Li7 Li6 133.8(7) . . ?
O21 Li7 Li8 43.7(4) . . ?
O21 Li7 Li9 108.8(6) . . ?
O26 Li7 O17 95.1(6) . . ?
O26 Li7 O21 118.7(7) . . ?
O26 Li7 O27 130.5(7) . . ?
O26 Li7 Pb6 143.1(7) . . ?
O26 Li7 Li6 37.4(4) . . ?
O26 Li7 Li8 104.5(6) . . ?
O26 Li7 Li9 81.1(5) . . ?
O27 Li7 Pb6 44.0(3) . . ?
O27 Li7 Li6 93.1(5) . . ?
O27 Li7 Li8 124.2(6) . . ?
O27 Li7 Li9 124.5(7) . . ?
Li6 Li7 Pb6 118.7(5) . . ?
Li6 Li7 Li9 104.1(6) . . ?
Li8 Li7 Pb6 87.6(4) . . ?
Li8 Li7 Li6 141.2(6) . . ?
Li8 Li7 Li9 65.5(5) . . ?
Li9 Li7 Pb6 134.7(5) . . ?
C211 Li8 Li7 71.0(5) . . ?
C211 Li8 Li9 132.8(6) . . ?
O21 Li8 C211 30.3(3) . . ?
O21 Li8 Li7 44.8(4) . . ?
O21 Li8 Li9 106.9(6) . . ?
O22 Li8 C211 100.1(6) . . ?
O22 Li8 O21 124.1(8) . . ?
O22 Li8 O28 112.4(8) . . ?
O22 Li8 Li7 168.0(8) . . ?
O22 Li8 Li9 127.0(7) . . ?
O28 Li8 C211 129.4(7) . . ?
O28 Li8 O21 120.6(7) . . ?
O28 Li8 Li7 79.5(5) . . ?
O28 Li8 Li9 35.2(4) . . ?
Li7 Li8 Li9 62.5(5) . . ?
C163 Li9 Pb8 152.1(6) . . ?
C163 Li9 Li7 60.8(4) . . ?
C163 Li9 Li8 91.9(5) . . ?
C255 Li9 C163 133.0(6) . . ?
C255 Li9 Pb8 74.7(4) . . ?
C255 Li9 Li7 114.8(6) . . ?
C255 Li9 Li8 123.3(6) . . ?
O17 Li9 C163 28.1(3) . . ?
O17 Li9 C255 120.9(7) . . ?
O17 Li9 O25 93.4(7) . . ?
O17 Li9 O28 104.0(7) . . ?
O17 Li9 Pb8 150.4(7) . . ?
O17 Li9 Li7 35.9(4) . . ?
O17 Li9 Li8 80.6(6) . . ?
O24 Li9 C163 116.4(7) . . ?
O24 Li9 C255 91.6(6) . . ?
O24 Li9 O17 143.1(8) . . ?
O24 Li9 O25 113.0(8) . . ?
O24 Li9 O28 90.8(7) . . ?
O24 Li9 Pb8 48.6(4) . . ?
O24 Li9 Li7 146.2(7) . . ?
O24 Li9 Li8 96.6(6) . . ?
O25 Li9 C163 103.7(6) . . ?
O25 Li9 C255 29.6(3) . . ?
O25 Li9 O28 110.9(7) . . ?
O25 Li9 Pb8 104.2(6) . . ?
O25 Li9 Li7 99.6(6) . . ?
O25 Li9 Li8 134.7(7) . . ?
O28 Li9 C163 122.2(7) . . ?
O28 Li9 C255 92.1(6) . . ?
O28 Li9 Pb8 47.5(3) . . ?
O28 Li9 Li7 68.7(5) . . ?
O28 Li9 Li8 32.1(4) . . ?
Pb8 Li9 Li7 116.2(5) . . ?
Pb8 Li9 Li8 70.0(4) . . ?
Li7 Li9 Li8 51.9(4) . . ?
N2 C301 C302 178.9(18) . . ?
C301 C302 H30D 109.5 . . ?
C301 C302 H30E 109.5 . . ?
C301 C302 H30F 109.5 . . ?
H30D C302 H30E 109.5 . . ?
H30D C302 H30F 109.5 . . ?
H30E C302 H30F 109.5 . . ?
N3 C303 C304 178.7(14) . . ?
C303 C304 H30G 109.5 . . ?
C303 C304 H30H 109.5 . . ?
C303 C304 H30I 109.5 . . ?
H30G C304 H30H 109.5 . . ?
H30G C304 H30I 109.5 . . ?
H30H C304 H30I 109.5 . . ?
C301 N2 Li10 161.5(14) . . ?
C303 N3 Li10 157.1(10) . . ?
C174 Li10 Li6 53.2(5) . . ?
O18 Li10 C174 27.8(4) . . ?
O18 Li10 Li6 29.9(5) . . ?
O18 Li10 N2 121.6(13) . . ?
O18 Li10 N3 108.7(9) . . ?
N2 Li10 C174 134.7(13) . . ?
N2 Li10 Li6 92.0(9) . . ?
N3 Li10 C174 81.7(7) . . ?
N3 Li10 Li6 121.8(10) . . ?
N3 Li10 N2 98.2(9) . . ?
O30 Li10 C174 110.8(9) . . ?
O30 Li10 O18 105.6(10) . . ?
O30 Li10 Li6 117.5(8) . . ?
O30 Li10 N2 111.2(10) . . ?
O30 Li10 N3 111.4(12) . . ?
C317 N10 Li5 149.0(10) . . ?
N10 C317 C318 179(2) . . ?
C317 C318 H31G 109.5 . . ?
C317 C318 H31H 109.5 . . ?
C317 C318 H31I 109.5 . . ?
H31G C318 H31H 109.5 . . ?
H31G C318 H31I 109.5 . . ?
H31H C318 H31I 109.5 . . ?
Li10 O30 H30 120.6 . . ?
C192 C191 C188 107.3(13) . . ?
C192 C191 C193 105.2(13) . . ?
C193 C191 C188 114.1(14) . . ?
C194 C191 C188 107.6(13) . . ?
C194 C191 C192 116.6(15) . . ?
C194 C191 C193 106.2(13) . . ?
C191 C192 H19F 109.5 . . ?
C191 C192 H19G 109.5 . . ?
C191 C192 H19H 109.5 . . ?
H19F C192 H19G 109.5 . . ?
H19F C192 H19H 109.5 . . ?
H19G C192 H19H 109.5 . . ?
C191 C193 H19I 109.5 . . ?
C191 C193 H19J 109.5 . . ?
C191 C193 H19K 109.5 . . ?
H19I C193 H19J 109.5 . . ?
H19I C193 H19K 109.5 . . ?
H19J C193 H19K 109.5 . . ?
C191 C194 H19L 109.5 . . ?
C191 C194 H19M 109.5 . . ?
C191 C194 H19N 109.5 . . ?
H19L C194 H19M 109.5 . . ?
H19L C194 H19N 109.5 . . ?
H19M C194 H19N 109.5 . . ?
C201 C204 C207 115.3(16) . . ?
C205 C204 C201 110.8(12) . . ?
C205 C204 C207 99.7(13) . . ?
C206 C204 C201 113.7(13) . . ?
C206 C204 C205 114.2(15) . . ?
C206 C204 C207 102.2(13) . . ?
C204 C205 H20F 109.5 . . ?
C204 C205 H20G 109.5 . . ?
C204 C205 H20H 109.5 . . ?
H20F C205 H20G 109.5 . . ?
H20F C205 H20H 109.5 . . ?
H20G C205 H20H 109.5 . . ?
C204 C206 H20I 109.5 . . ?
C204 C206 H20J 109.5 . . ?
C204 C206 H20K 109.5 . . ?
H20I C206 H20J 109.5 . . ?
H20I C206 H20K 109.5 . . ?
H20J C206 H20K 109.5 . . ?
C204 C207 H20L 109.5 . . ?
C204 C207 H20M 109.5 . . ?
C204 C207 H20N 109.5 . . ?
H20L C207 H20M 109.5 . . ?
H20L C207 H20N 109.5 . . ?
H20M C207 H20N 109.5 . . ?

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
C1 C2 C3 C4 0.3(14) . . . . ?
C1 C2 C11 C17 112.2(9) . . . . ?
C1 C6 C66 C57 -126.0(9) . . . . ?
C2 C1 C6 C5 0.5(13) . . . . ?
C2 C1 C6 C66 -177.3(8) . . . . ?
C2 C1 O1 Li1 -102.2(9) . . . . ?
C2 C1 O1 Li4 -19.4(14) . . . . ?
C2 C3 C4 C5 1.4(15) . . . . ?
C2 C3 C4 C7 -178.4(9) . . . . ?
C2 C11 C17 C12 -105.2(9) . . . . ?
C2 C11 C17 C16 82.9(10) . . . . ?
C3 C2 C11 C17 -75.3(11) . . . . ?
C3 C4 C5 C6 -2.2(15) . . . . ?
C3 C4 C7 C8 53.2(14) . . . . ?
C3 C4 C7 C9 -68.3(16) . . . . ?
C3 C4 C7 C10 172.6(11) . . . . ?
C4 C5 C6 C1 1.3(15) . . . . ?
C4 C5 C6 C66 179.2(10) . . . . ?
C5 C4 C7 C8 -126.6(13) . . . . ?
C5 C4 C7 C9 111.9(14) . . . . ?
C5 C4 C7 C10 -7.2(17) . . . . ?
C5 C6 C66 C57 56.1(12) . . . . ?
C6 C1 C2 C3 -1.3(12) . . . . ?
C6 C1 C2 C11 171.6(8) . . . . ?
C6 C1 O1 Li1 74.8(10) . . . . ?
C6 C1 O1 Li4 157.6(9) . . . . ?
C7 C4 C5 C6 177.6(9) . . . . ?
C11 C2 C3 C4 -172.2(9) . . . . ?
C12 C13 C14 C15 -3.8(15) . . . . ?
C12 C13 C22 C28 115.3(10) . . . . ?
C13 C12 C17 C11 -171.2(8) . . . . ?
C13 C12 C17 C16 0.6(12) . . . . ?
C13 C12 O2 Li3 -51.8(11) . . . . ?
C13 C12 O2 Li4 -171.2(9) . . . . ?
C13 C12 O2 Li5 79.0(10) . . . . ?
C13 C14 C15 C16 3.1(15) . . . . ?
C13 C14 C15 C18 -179.1(10) . . . . ?
C13 C22 C28 C23 -87.5(10) . . . . ?
C13 C22 C28 C27 88.3(11) . . . . ?
C14 C13 C22 C28 -66.6(11) . . . . ?
C14 C15 C16 C17 -0.6(14) . . . . ?
C14 C15 C18 C19 48.7(15) . . . . ?
C14 C15 C18 C20 -70.3(14) . . . . ?
C14 C15 C18 C21 170.4(11) . . . . ?
C15 C16 C17 C11 170.9(8) . . . . ?
C15 C16 C17 C12 -1.2(14) . . . . ?
C16 C15 C18 C19 -133.7(12) . . . . ?
C16 C15 C18 C20 107.2(13) . . . . ?
C16 C15 C18 C21 -12.1(17) . . . . ?
C17 C12 C13 C14 1.8(13) . . . . ?
C17 C12 C13 C22 179.8(8) . . . . ?
C17 C12 O2 Li3 130.0(8) . . . . ?
C17 C12 O2 Li4 10.6(14) . . . . ?
C17 C12 O2 Li5 -99.2(9) . . . . ?
C18 C15 C16 C17 -178.3(10) . . . . ?
C22 C13 C14 C15 178.1(9) . . . . ?
C23 C24 C25 C26 1.6(16) . . . . ?
C23 C24 C33 C39 129.3(10) . . . . ?
C24 C23 C28 C22 179.3(8) . . . . ?
C24 C23 C28 C27 3.4(14) . . . . ?
C24 C23 O3 Pb2 79.8(9) . . . . ?
C24 C23 O3 Li2 -77.8(10) . . . . ?
C24 C23 O3 Li3 -171.6(10) . . . . ?
C24 C25 C26 C27 2.5(17) . . . . ?
C24 C25 C26 C29 179.2(11) . . . . ?
C24 C33 C39 C34 -77.5(12) . . . . ?
C24 C33 C39 C38 105.6(12) . . . . ?
C25 C24 C33 C39 -52.9(13) . . . . ?
C25 C26 C27 C28 -3.7(16) . . . . ?
C25 C26 C29 C30 -119.0(13) . . . . ?
C25 C26 C29 C31 3.0(18) . . . . ?
C25 C26 C29 C32 123.3(13) . . . . ?
C26 C27 C28 C22 -175.0(10) . . . . ?
C26 C27 C28 C23 0.8(15) . . . . ?
C27 C26 C29 C30 57.7(14) . . . . ?
C27 C26 C29 C31 179.7(12) . . . . ?
C27 C26 C29 C32 -60.0(15) . . . . ?
C28 C23 C24 C25 -4.6(14) . . . . ?
C28 C23 C24 C33 173.3(9) . . . . ?
C28 C23 O3 Pb2 -98.2(8) . . . . ?
C28 C23 O3 Li2 104.2(9) . . . . ?
C28 C23 O3 Li3 10.5(17) . . . . ?
C29 C26 C27 C28 179.3(10) . . . . ?
C33 C24 C25 C26 -176.3(10) . . . . ?
C34 C35 C36 C37 3.5(16) . . . . ?
C34 C35 C44 C50 -84.3(12) . . . . ?
C35 C34 C39 C33 -179.2(9) . . . . ?
C35 C34 C39 C38 -2.0(15) . . . . ?
C35 C34 O4 Li2 -139.7(13) . . . . ?
C35 C36 C37 C38 -3.3(17) . . . . ?
C35 C36 C37 C40 177.7(11) . . . . ?
C35 C44 C50 C45 84.0(12) . . . . ?
C35 C44 C50 C49 -90.5(12) . . . . ?
C36 C35 C44 C50 97.7(11) . . . . ?
C36 C37 C38 C39 0.3(18) . . . . ?
C36 C37 C40 C41 -52(2) . . . . ?
C36 C37 C40 C42 72(2) . . . . ?
C36 C37 C40 C43 -167.1(14) . . . . ?
C37 C38 C39 C33 179.3(11) . . . . ?
C37 C38 C39 C34 2.3(16) . . . . ?
C38 C37 C40 C41 128.9(17) . . . . ?
C38 C37 C40 C42 -107.0(18) . . . . ?
C38 C37 C40 C43 13.9(19) . . . . ?
C39 C34 C35 C36 -0.7(15) . . . . ?
C39 C34 C35 C44 -178.8(9) . . . . ?
C39 C34 O4 Li2 40.7(17) . . . . ?
C40 C37 C38 C39 179.3(11) . . . . ?
C44 C35 C36 C37 -178.4(10) . . . . ?
C45 C46 C47 C48 -0.9(15) . . . . ?
C45 C46 C55 C61 85.2(12) . . . . ?
C46 C45 C50 C44 -172.6(9) . . . . ?
C46 C45 C50 C49 2.1(15) . . . . ?
C46 C45 O5 Pb1 -76.5(11) . . . . ?
C46 C47 C48 C49 1.9(16) . . . . ?
C46 C47 C48 C51 -179.3(10) . . . . ?
C46 C55 C61 C56 -108.8(10) . . . . ?
C46 C55 C61 C60 76.3(12) . . . . ?
C47 C46 C55 C61 -100.8(11) . . . . ?
C47 C48 C49 C50 -0.8(17) . . . . ?
C47 C48 C51 C52 -24.0(17) . . . . ?
C47 C48 C51 C53 97.9(13) . . . . ?
C47 C48 C51 C54 -141.3(11) . . . . ?
C48 C49 C50 C44 173.7(10) . . . . ?
C48 C49 C50 C45 -1.1(16) . . . . ?
C49 C48 C51 C52 154.8(13) . . . . ?
C49 C48 C51 C53 -83.3(14) . . . . ?
C49 C48 C51 C54 37.5(15) . . . . ?
C50 C45 C46 C47 -1.1(15) . . . . ?
C50 C45 C46 C55 172.9(9) . . . . ?
C50 C45 O5 Pb1 107.8(9) . . . . ?
C51 C48 C49 C50 -179.7(11) . . . . ?
C55 C46 C47 C48 -175.0(9) . . . . ?
C56 C57 C58 C59 3.0(16) . . . . ?
C56 C57 C66 C6 67.0(12) . . . . ?
C57 C56 C61 C55 -170.9(8) . . . . ?
C57 C56 C61 C60 4.1(14) . . . . ?
C57 C56 O6 Pb1 -93.0(8) . . . . ?
C57 C56 O6 Li1 30.0(19) . . . . ?
C57 C58 C59 C60 -0.9(17) . . . . ?
C57 C58 C59 C62 178.4(12) . . . . ?
C58 C57 C66 C6 -112.6(11) . . . . ?
C58 C59 C60 C61 0.4(17) . . . . ?
C58 C59 C62 C63 0(2) . . . . ?
C58 C59 C62 C64 123.3(14) . . . . ?
C58 C59 C62 C65 -115.9(13) . . . . ?
C59 C60 C61 C55 172.9(10) . . . . ?
C59 C60 C61 C56 -2.0(15) . . . . ?
C60 C59 C62 C63 179.4(16) . . . . ?
C60 C59 C62 C64 -57.4(17) . . . . ?
C60 C59 C62 C65 63.4(16) . . . . ?
C61 C56 C57 C58 -4.6(14) . . . . ?
C61 C56 C57 C66 175.8(9) . . . . ?
C61 C56 O6 Pb1 86.3(8) . . . . ?
C61 C56 O6 Li1 -150.6(13) . . . . ?
C62 C59 C60 C61 -178.9(11) . . . . ?
C66 C57 C58 C59 -177.4(10) . . . . ?
C71 C72 C73 C74 0.8(14) . . . . ?
C71 C72 C136 C131 55.7(12) . . . . ?
C71 C76 C81 C83 -112.3(10) . . . . ?
C72 C71 C76 C75 -2.6(13) . . . . ?
C72 C71 C76 C81 -178.7(8) . . . . ?
C72 C71 O7 Pb3 -92.9(7) . . . . ?
C72 C71 O7 Li5 50.0(11) . . . . ?
C72 C73 C74 C75 -2.8(14) . . . . ?
C72 C73 C74 C77 177.1(9) . . . . ?
C73 C72 C136 C131 -125.7(9) . . . . ?
C73 C74 C75 C76 2.2(14) . . . . ?
C73 C74 C77 C78 -119.8(11) . . . . ?
C73 C74 C77 C79 -3.3(15) . . . . ?
C73 C74 C77 C80 115.7(12) . . . . ?
C74 C75 C76 C71 0.5(14) . . . . ?
C74 C75 C76 C81 176.5(9) . . . . ?
C75 C74 C77 C78 60.1(13) . . . . ?
C75 C74 C77 C79 176.6(10) . . . . ?
C75 C74 C77 C80 -64.4(13) . . . . ?
C75 C76 C81 C83 71.7(11) . . . . ?
C76 C71 C72 C73 2.0(12) . . . . ?
C76 C71 C72 C136 -179.3(8) . . . . ?
C76 C71 O7 Pb3 86.6(8) . . . . ?
C76 C71 O7 Li5 -130.5(9) . . . . ?
C76 C81 C83 C82 94.3(11) . . . . ?
C76 C81 C83 C84 -89.8(13) . . . . ?
C77 C74 C75 C76 -177.7(9) . . . . ?
C81 C83 C84 C85 -177.0(11) . . . . ?
C82 C83 C84 C85 -1.1(18) . . . . ?
C82 C87 C92 C98 78.7(13) . . . . ?
C83 C82 C87 C86 -2.7(17) . . . . ?
C83 C82 C87 C92 179.6(10) . . . . ?
C83 C82 O8 Pb2 112.0(9) . . . . ?
C83 C82 O8 Pb3 -77.7(11) . . . . ?
C83 C84 C85 C86 -3(2) . . . . ?
C83 C84 C85 C88 176.9(14) . . . . ?
C84 C85 C86 C87 4(2) . . . . ?
C84 C85 C88 C89 -36(2) . . . . ?
C84 C85 C88 C90 75.2(18) . . . . ?
C84 C85 C88 C91 176.7(18) . . . . ?
C85 C86 C87 C82 -2(2) . . . . ?
C85 C86 C87 C92 176.1(12) . . . . ?
C86 C85 C88 C89 144.2(15) . . . . ?
C86 C85 C88 C90 -105.0(16) . . . . ?
C86 C85 C88 C91 -4(3) . . . . ?
C86 C87 C92 C98 -99.0(13) . . . . ?
C87 C82 C83 C81 -179.9(10) . . . . ?
C87 C82 C83 C84 4.0(16) . . . . ?
C87 C82 O8 Pb2 -66.1(13) . . . . ?
C87 C82 O8 Pb3 104.2(9) . . . . ?
C87 C92 C98 C93 -157.8(8) . . . . ?
C87 C92 C98 C97 22.3(12) . . . . ?
C88 C85 C86 C87 -175.6(14) . . . . ?
C93 C94 C95 C96 -0.4(14) . . . . ?
C93 C94 C103 C105 103.9(11) . . . . ?
C94 C93 C98 C92 174.1(8) . . . . ?
C94 C93 C98 C97 -6.0(12) . . . . ?
C94 C93 O9 Pb4 -53.7(10) . . . . ?
C94 C93 O9 Pb5 112.0(7) . . . . ?
C94 C95 C96 C97 -3.3(14) . . . . ?
C94 C95 C96 C99 179.7(9) . . . . ?
C94 C103 C105 C104 -46.2(14) . . . . ?
C94 C103 C105 C106 134.8(10) . . . . ?
C95 C94 C103 C105 -79.6(12) . . . . ?
C95 C96 C97 C98 2.5(14) . . . . ?
C95 C96 C99 C100 119.2(15) . . . . ?
C95 C96 C99 C101 6.5(16) . . . . ?
C95 C96 C99 C102 -109.9(16) . . . . ?
C96 C97 C98 C92 -178.2(9) . . . . ?
C96 C97 C98 C93 1.9(13) . . . . ?
C97 C96 C99 C100 -57.3(18) . . . . ?
C97 C96 C99 C101 -170.0(14) . . . . ?
C97 C96 C99 C102 73.6(17) . . . . ?
C98 C93 C94 C95 5.4(12) . . . . ?
C98 C93 C94 C103 -178.1(8) . . . . ?
C98 C93 O9 Pb4 123.4(7) . . . . ?
C98 C93 O9 Pb5 -70.8(8) . . . . ?
C99 C96 C97 C98 179.2(9) . . . . ?
C103 C94 C95 C96 -177.0(9) . . . . ?
C103 C105 C106 C107 178.9(10) . . . . ?
C104 C105 C106 C107 -0.1(16) . . . . ?
C104 C109 C114 C116 -69.3(12) . . . . ?
C105 C104 C109 C108 -2.6(15) . . . . ?
C105 C104 C109 C114 -177.0(9) . . . . ?
C105 C104 O10 Pb2 92.4(9) . . . . ?
C105 C104 O10 Pb4 -67.3(9) . . . . ?
C105 C106 C107 C108 0.0(16) . . . . ?
C105 C106 C107 C110 179.9(10) . . . . ?
C106 C107 C108 C109 -1.3(15) . . . . ?
C106 C107 C110 C111 119.7(13) . . . . ?
C106 C107 C110 C112 -6.5(17) . . . . ?
C106 C107 C110 C113 -124.8(12) . . . . ?
C107 C108 C109 C104 2.6(15) . . . . ?
C107 C108 C109 C114 176.8(9) . . . . ?
C108 C107 C110 C111 -60.5(14) . . . . ?
C108 C107 C110 C112 173.4(12) . . . . ?
C108 C107 C110 C113 55.0(14) . . . . ?
C108 C109 C114 C116 116.4(10) . . . . ?
C109 C104 C105 C103 -177.5(10) . . . . ?
C109 C104 C105 C106 1.4(15) . . . . ?
C109 C104 O10 Pb2 -91.2(9) . . . . ?
C109 C104 O10 Pb4 109.1(9) . . . . ?
C109 C114 C116 C115 155.6(8) . . . . ?
C109 C114 C116 C117 -25.7(12) . . . . ?
C110 C107 C108 C109 178.9(9) . . . . ?
C114 C116 C117 C118 -177.7(9) . . . . ?
C115 C116 C117 C118 1.0(14) . . . . ?
C115 C120 C125 C127 -86.1(10) . . . . ?
C115 O11 Li1 C1 127.0(8) . . . . ?
C115 O11 Li1 O1 115.9(7) . . . . ?
C115 O11 Li1 O6 -18.4(17) . . . . ?
C115 O11 Li1 O13 -133.0(7) . . . . ?
C115 O11 Li1 Pb1 -113.3(15) . . . . ?
C115 O11 Li1 Li3 -142.7(8) . . . . ?
C115 O11 Li1 Li4 138.3(8) . . . . ?
C116 C115 C120 C119 -1.0(13) . . . . ?
C116 C115 C120 C125 -179.8(8) . . . . ?
C116 C115 O11 Li1 72.3(10) . . . . ?
C116 C115 O11 Li3 -59.9(12) . . . . ?
C116 C115 O11 Li4 173.9(9) . . . . ?
C116 C117 C118 C119 -2.9(14) . . . . ?
C116 C117 C118 C121 177.2(9) . . . . ?
C117 C118 C119 C120 2.9(14) . . . . ?
C117 C118 C121 C122 -5.7(14) . . . . ?
C117 C118 C121 C123 -124.6(12) . . . . ?
C117 C118 C121 C124 115.4(11) . . . . ?
C118 C119 C120 C115 -1.1(14) . . . . ?
C118 C119 C120 C125 177.7(9) . . . . ?
C119 C118 C121 C122 174.4(9) . . . . ?
C119 C118 C121 C123 55.5(14) . . . . ?
C119 C118 C121 C124 -64.5(13) . . . . ?
C119 C120 C125 C127 95.0(11) . . . . ?
C120 C115 C116 C114 179.8(8) . . . . ?
C120 C115 C116 C117 1.0(12) . . . . ?
C120 C115 O11 Li1 -105.5(9) . . . . ?
C120 C115 O11 Li3 122.2(9) . . . . ?
C120 C115 O11 Li4 -4.0(15) . . . . ?
C120 C125 C127 C126 117.3(10) . . . . ?
C120 C125 C127 C128 -69.7(11) . . . . ?
C121 C118 C119 C120 -177.2(9) . . . . ?
C125 C127 C128 C129 -170.2(10) . . . . ?
C126 C127 C128 C129 3.2(16) . . . . ?
C126 C131 C136 C72 -112.8(10) . . . . ?
C127 C126 C131 C130 2.1(13) . . . . ?
C127 C126 C131 C136 -175.5(8) . . . . ?
C127 C126 O12 Li4 -29.8(13) . . . . ?
C127 C126 O12 Li5 -130.2(9) . . . . ?
C127 C128 C129 C130 -0.3(16) . . . . ?
C127 C128 C129 C132 -177.9(11) . . . . ?
C128 C129 C130 C131 -1.7(16) . . . . ?
C128 C129 C132 C133 120.8(13) . . . . ?
C128 C129 C132 C134 2.2(19) . . . . ?
C128 C129 C132 C135 -121.8(13) . . . . ?
C129 C130 C131 C126 0.8(16) . . . . ?
C129 C130 C131 C136 178.4(10) . . . . ?
C130 C129 C132 C133 -56.7(16) . . . . ?
C130 C129 C132 C134 -175.3(12) . . . . ?
C130 C129 C132 C135 60.7(16) . . . . ?
C130 C131 C136 C72 69.6(12) . . . . ?
C131 C126 C127 C125 169.0(8) . . . . ?
C131 C126 C127 C128 -3.9(13) . . . . ?
C131 C126 O12 Li4 152.3(9) . . . . ?
C131 C126 O12 Li5 52.0(11) . . . . ?
C132 C129 C130 C131 176.0(11) . . . . ?
C136 C72 C73 C74 -177.9(9) . . . . ?
C141 C142 C143 C144 -2.0(14) . . . . ?
C141 C142 C208 C203 159.2(8) . . . . ?
C141 C146 C151 C153 -100.7(11) . . . . ?
C142 C141 C146 C145 -1.4(13) . . . . ?
C142 C141 C146 C151 178.0(8) . . . . ?
C142 C141 O15 Pb4 70.4(8) . . . . ?
C142 C141 O15 Pb5 -123.8(7) . . . . ?
C142 C143 C144 C145 -1.8(14) . . . . ?
C142 C143 C144 C147 -179.4(9) . . . . ?
C143 C142 C208 C203 -21.1(11) . . . . ?
C143 C144 C145 C146 4.1(14) . . . . ?
C143 C144 C147 C148 -63.2(14) . . . . ?
C143 C144 C147 C149 177.6(10) . . . . ?
C143 C144 C147 C150 54.0(14) . . . . ?
C144 C145 C146 C141 -2.6(14) . . . . ?
C144 C145 C146 C151 178.0(9) . . . . ?
C145 C144 C147 C148 119.4(13) . . . . ?
C145 C144 C147 C149 0.2(15) . . . . ?
C145 C144 C147 C150 -123.5(12) . . . . ?
C145 C146 C151 C153 78.7(12) . . . . ?
C146 C141 C142 C143 3.6(13) . . . . ?
C146 C141 C142 C208 -176.7(8) . . . . ?
C146 C141 O15 Pb4 -111.4(8) . . . . ?
C146 C141 O15 Pb5 54.5(10) . . . . ?
C146 C151 C153 C152 42.6(14) . . . . ?
C146 C151 C153 C154 -137.3(10) . . . . ?
C147 C144 C145 C146 -178.4(9) . . . . ?
C151 C153 C154 C155 -179.8(10) . . . . ?
C152 C153 C154 C155 0.3(15) . . . . ?
C152 C157 C162 C164 66.3(11) . . . . ?
C153 C152 C157 C156 1.9(13) . . . . ?
C153 C152 C157 C162 177.6(8) . . . . ?
C153 C152 O16 Pb5 68.3(9) . . . . ?
C153 C152 O16 Pb6 -89.4(9) . . . . ?
C153 C154 C155 C156 0.6(16) . . . . ?
C153 C154 C155 C158 -177.9(10) . . . . ?
C154 C155 C156 C157 -0.3(14) . . . . ?
C154 C155 C158 C159 -121.0(12) . . . . ?
C154 C155 C158 C160 1.4(16) . . . . ?
C154 C155 C158 C161 121.0(12) . . . . ?
C155 C156 C157 C152 -0.9(14) . . . . ?
C155 C156 C157 C162 -176.6(9) . . . . ?
C156 C155 C158 C159 60.6(13) . . . . ?
C156 C155 C158 C160 -177.0(11) . . . . ?
C156 C155 C158 C161 -57.4(14) . . . . ?
C156 C157 C162 C164 -118.1(10) . . . . ?
C157 C152 C153 C151 178.5(9) . . . . ?
C157 C152 C153 C154 -1.6(14) . . . . ?
C157 C152 O16 Pb5 -109.8(7) . . . . ?
C157 C152 O16 Pb6 92.5(8) . . . . ?
C157 C162 C164 C163 -155.6(8) . . . . ?
C157 C162 C164 C165 26.9(13) . . . . ?
C158 C155 C156 C157 178.3(9) . . . . ?
C162 C164 C165 C166 178.0(10) . . . . ?
C163 C164 C165 C166 0.5(16) . . . . ?
C163 C168 C173 C175 91.3(12) . . . . ?
C164 C163 C168 C167 3.0(16) . . . . ?
C164 C163 C168 C173 179.9(10) . . . . ?
C164 C163 O17 Li7 62.4(13) . . . . ?
C164 C163 O17 Li9 -74.2(10) . . . . ?
C164 C165 C166 C167 1.0(17) . . . . ?
C164 C165 C166 C369 -180.0(11) . . . . ?
C165 C166 C167 C168 0(2) . . . . ?
C165 C166 C369 C370 125.4(13) . . . . ?
C165 C166 C369 C371 7.4(18) . . . . ?
C165 C166 C369 C372 -116.7(14) . . . . ?
C166 C167 C168 C163 -1.5(19) . . . . ?
C166 C167 C168 C173 -178.4(12) . . . . ?
C167 C166 C369 C370 -55.6(17) . . . . ?
C167 C166 C369 C371 -173.6(12) . . . . ?
C167 C166 C369 C372 62.3(15) . . . . ?
C167 C168 C173 C175 -91.8(13) . . . . ?
C168 C163 C164 C162 179.9(9) . . . . ?
C168 C163 C164 C165 -2.4(14) . . . . ?
C168 C163 O17 Li7 -116.6(10) . . . . ?
C168 C163 O17 Li9 106.8(10) . . . . ?
C168 C173 C175 C174 -119.6(10) . . . . ?
C168 C173 C175 C176 63.9(12) . . . . ?
C369 C166 C167 C168 -179.6(12) . . . . ?
C173 C175 C176 C177 172.6(11) . . . . ?
C174 C175 C176 C177 -3.9(17) . . . . ?
C174 C179 C184 C186 114.8(12) . . . . ?
C175 C174 C179 C178 -2.3(15) . . . . ?
C175 C174 C179 C184 177.1(10) . . . . ?
C175 C174 O18 Li6 127.1(10) . . . . ?
C175 C174 O18 Li10 -94.1(12) . . . . ?
C175 C176 C177 C178 1.7(18) . . . . ?
C175 C176 C177 C180 -177.4(12) . . . . ?
C176 C177 C178 C179 0.1(18) . . . . ?
C176 C177 C180 C181 -119.4(18) . . . . ?
C176 C177 C180 C182 -5(2) . . . . ?
C176 C177 C180 C183 108(2) . . . . ?
C177 C178 C179 C174 0.2(17) . . . . ?
C177 C178 C179 C184 -179.2(11) . . . . ?
C178 C177 C180 C181 61.5(18) . . . . ?
C178 C177 C180 C182 176.2(13) . . . . ?
C178 C177 C180 C183 -71(2) . . . . ?
C178 C179 C184 C186 -65.8(13) . . . . ?
C179 C174 C175 C173 -172.2(9) . . . . ?
C179 C174 C175 C176 4.1(15) . . . . ?
C179 C174 O18 Li6 -53.6(11) . . . . ?
C179 C174 O18 Li10 85.1(13) . . . . ?
C179 C184 C186 C185 -59.9(14) . . . . ?
C179 C184 C186 C187 121.3(11) . . . . ?
C180 C177 C178 C179 179.3(11) . . . . ?
C184 C186 C187 C188 176.2(12) . . . . ?
C185 C186 C187 C188 -2.7(18) . . . . ?
C185 C190 C197 C199 111.1(11) . . . . ?
C186 C185 C190 C189 3.5(16) . . . . ?
C186 C185 C190 C197 179.5(9) . . . . ?
C186 C185 O19 Pb7 90.2(8) . . . . ?
C186 C185 O19 Li6 -50.9(12) . . . . ?
C186 C187 C188 C189 3(2) . . . . ?
C186 C187 C188 C191 -178.4(12) . . . . ?
C187 C188 C189 C190 0(2) . . . . ?
C187 C188 C191 C192 71.8(18) . . . . ?
C187 C188 C191 C193 -172.0(15) . . . . ?
C187 C188 C191 C194 -54.4(19) . . . . ?
C188 C189 C190 C185 -3(2) . . . . ?
C188 C189 C190 C197 -179.4(12) . . . . ?
C189 C188 C191 C192 -109.6(17) . . . . ?
C189 C188 C191 C193 7(2) . . . . ?
C189 C188 C191 C194 124.2(17) . . . . ?
C189 C190 C197 C199 -72.8(13) . . . . ?
C190 C185 C186 C184 -179.4(10) . . . . ?
C190 C185 C186 C187 -0.6(16) . . . . ?
C190 C185 O19 Pb7 -85.7(9) . . . . ?
C190 C185 O19 Li6 133.2(10) . . . . ?
C190 C197 C199 C198 -87.8(12) . . . . ?
C190 C197 C199 C200 91.3(13) . . . . ?
C197 C199 C200 C201 -176.5(13) . . . . ?
C198 C199 C200 C201 2.6(19) . . . . ?
C198 C203 C208 C142 -73.6(11) . . . . ?
C199 C198 C203 C202 -0.9(15) . . . . ?
C199 C198 C203 C208 176.9(9) . . . . ?
C199 C198 O20 Pb6 -108.1(9) . . . . ?
C199 C198 O20 Pb7 79.4(10) . . . . ?
C199 C200 C201 C202 0(2) . . . . ?
C199 C200 C201 C204 -169.1(13) . . . . ?
C200 C201 C202 C203 -4(2) . . . . ?
C200 C201 C204 C205 -137.0(17) . . . . ?
C200 C201 C204 C206 -7(2) . . . . ?
C200 C201 C204 C207 110.7(18) . . . . ?
C201 C202 C203 C198 4(2) . . . . ?
C201 C202 C203 C208 -173.6(12) . . . . ?
C202 C201 C204 C205 54(2) . . . . ?
C202 C201 C204 C206 -175.6(15) . . . . ?
C202 C201 C204 C207 -58.1(19) . . . . ?
C202 C203 C208 C142 104.1(11) . . . . ?
C203 C198 C199 C197 176.8(9) . . . . ?
C203 C198 C199 C200 -2.2(15) . . . . ?
C203 C198 O20 Pb6 70.9(11) . . . . ?
C203 C198 O20 Pb7 -101.7(9) . . . . ?
C208 C142 C143 C144 178.3(8) . . . . ?
C211 C212 C213 C214 -1.3(13) . . . . ?
C211 C212 C276 C271 84.6(9) . . . . ?
C211 C216 C221 C223 -124.8(9) . . . . ?
C212 C211 C216 C215 3.0(12) . . . . ?
C212 C211 C216 C221 -176.8(7) . . . . ?
C212 C211 O21 Pb6 98.0(7) . . . . ?
C212 C211 O21 Li7 -6.1(14) . . . . ?
C212 C211 O21 Li8 -114.3(8) . . . . ?
C212 C213 C214 C215 2.0(14) . . . . ?
C212 C213 C214 C217 -175.6(9) . . . . ?
C213 C212 C276 C271 -92.0(10) . . . . ?
C213 C214 C215 C216 -0.1(15) . . . . ?
C213 C214 C217 C218 -50.5(14) . . . . ?
C213 C214 C217 C219 71.5(13) . . . . ?
C213 C214 C217 C220 -168.8(11) . . . . ?
C214 C215 C216 C211 -2.4(14) . . . . ?
C214 C215 C216 C221 177.5(9) . . . . ?
C215 C214 C217 C218 132.0(11) . . . . ?
C215 C214 C217 C219 -106.0(12) . . . . ?
C215 C214 C217 C220 13.7(15) . . . . ?
C215 C216 C221 C223 55.4(11) . . . . ?
C216 C211 C212 C213 -1.3(11) . . . . ?
C216 C211 C212 C276 -178.0(7) . . . . ?
C216 C211 O21 Pb6 -79.2(7) . . . . ?
C216 C211 O21 Li7 176.7(9) . . . . ?
C216 C211 O21 Li8 68.5(8) . . . . ?
C216 C221 C223 C222 75.3(10) . . . . ?
C216 C221 C223 C224 -103.7(10) . . . . ?
C217 C214 C215 C216 177.4(9) . . . . ?
C221 C223 C224 C225 179.9(9) . . . . ?
C222 C223 C224 C225 0.8(14) . . . . ?
C222 C227 C232 C234 83.4(10) . . . . ?
C222 O22 Li8 C211 -34.0(14) . . . . ?
C222 O22 Li8 O21 -13.8(18) . . . . ?
C222 O22 Li8 O28 -174.5(9) . . . . ?
C222 O22 Li8 Li7 8(5) . . . . ?
C222 O22 Li8 Li9 148.3(10) . . . . ?
C223 C222 C227 C226 -1.3(13) . . . . ?
C223 C222 C227 C232 -179.8(8) . . . . ?
C223 C222 O22 Li8 -1.3(17) . . . . ?
C223 C224 C225 C226 -1.0(14) . . . . ?
C223 C224 C225 C228 179.0(9) . . . . ?
C224 C225 C226 C227 0.0(14) . . . . ?
C224 C225 C228 C229 49.9(13) . . . . ?
C224 C225 C228 C230 -70.8(13) . . . . ?
C224 C225 C228 C231 170.3(9) . . . . ?
C225 C226 C227 C222 1.1(14) . . . . ?
C225 C226 C227 C232 179.7(8) . . . . ?
C226 C225 C228 C229 -130.0(11) . . . . ?
C226 C225 C228 C230 109.2(12) . . . . ?
C226 C225 C228 C231 -9.7(15) . . . . ?
C226 C227 C232 C234 -95.1(10) . . . . ?
C227 C222 C223 C221 -178.8(8) . . . . ?
C227 C222 C223 C224 0.3(13) . . . . ?
C227 C222 O22 Li8 177.4(11) . . . . ?
C227 C232 C234 C233 -85.4(10) . . . . ?
C227 C232 C234 C235 91.8(10) . . . . ?
C228 C225 C226 C227 180.0(9) . . . . ?
C232 C234 C235 C236 -176.0(9) . . . . ?
C233 C234 C235 C236 1.2(14) . . . . ?
C233 C238 C243 C245 -91.5(11) . . . . ?
C234 C233 C238 C237 3.8(13) . . . . ?
C234 C233 C238 C243 -167.6(8) . . . . ?
C234 C233 O23 Pb8 -109.8(8) . . . . ?
C234 C235 C236 C237 2.3(15) . . . . ?
C234 C235 C236 C239 179.9(10) . . . . ?
C235 C236 C237 C238 -2.8(15) . . . . ?
C235 C236 C239 C240 -63.9(17) . . . . ?
C235 C236 C239 C241 45.4(19) . . . . ?
C235 C236 C239 C242 -176.4(14) . . . . ?
C236 C237 C238 C233 -0.1(15) . . . . ?
C236 C237 C238 C243 171.4(9) . . . . ?
C237 C236 C239 C240 113.5(16) . . . . ?
C237 C236 C239 C241 -137.2(15) . . . . ?
C237 C236 C239 C242 1(2) . . . . ?
C237 C238 C243 C245 97.2(10) . . . . ?
C238 C233 C234 C232 172.9(8) . . . . ?
C238 C233 C234 C235 -4.3(13) . . . . ?
C238 C233 O23 Pb8 73.8(10) . . . . ?
C238 C243 C245 C244 108.9(9) . . . . ?
C238 C243 C245 C246 -78.8(11) . . . . ?
C239 C236 C237 C238 179.7(11) . . . . ?
C243 C245 C246 C247 -170.7(8) . . . . ?
C244 C245 C246 C247 1.6(14) . . . . ?
C244 C249 C254 C256 -65.1(12) . . . . ?
C245 C244 C249 C248 3.9(14) . . . . ?
C245 C244 C249 C254 -174.6(8) . . . . ?
C245 C244 O24 Pb8 -86.0(8) . . . . ?
C245 C244 O24 Li9 146.6(12) . . . . ?
C245 C246 C247 C248 -0.5(14) . . . . ?
C245 C246 C247 C250 -178.5(9) . . . . ?
C246 C247 C248 C249 1.1(14) . . . . ?
C246 C247 C250 C251 -51.7(13) . . . . ?
C246 C247 C250 C252 67.7(14) . . . . ?
C246 C247 C250 C253 -168.9(9) . . . . ?
C247 C248 C249 C244 -2.9(15) . . . . ?
C247 C248 C249 C254 175.6(9) . . . . ?
C248 C247 C250 C251 130.4(10) . . . . ?
C248 C247 C250 C252 -110.2(12) . . . . ?
C248 C247 C250 C253 13.2(14) . . . . ?
C248 C249 C254 C256 116.5(10) . . . . ?
C249 C244 C245 C243 169.2(8) . . . . ?
C249 C244 C245 C246 -3.3(13) . . . . ?
C249 C244 O24 Pb8 94.5(8) . . . . ?
C249 C244 O24 Li9 -33.0(17) . . . . ?
C249 C254 C256 C255 122.3(10) . . . . ?
C249 C254 C256 C257 -57.3(11) . . . . ?
C250 C247 C248 C249 179.1(9) . . . . ?
C254 C256 C257 C258 -179.5(8) . . . . ?
C255 C256 C257 C258 0.9(13) . . . . ?
C255 C260 C265 C267 -106.7(9) . . . . ?
C256 C255 C260 C259 3.3(12) . . . . ?
C256 C255 C260 C265 -172.1(7) . . . . ?
C256 C255 O25 Li9 -76.4(9) . . . . ?
C256 C257 C258 C259 4.3(13) . . . . ?
C256 C257 C258 C261 179.6(8) . . . . ?
C257 C258 C259 C260 -5.8(13) . . . . ?
C257 C258 C261 C262 56.9(14) . . . . ?
C257 C258 C261 C263 -63.4(14) . . . . ?
C257 C258 C261 C264 -179.2(10) . . . . ?
C258 C259 C260 C255 2.0(13) . . . . ?
C258 C259 C260 C265 177.4(8) . . . . ?
C259 C258 C261 C262 -128.2(12) . . . . ?
C259 C258 C261 C263 111.6(13) . . . . ?
C259 C258 C261 C264 -4.2(15) . . . . ?
C259 C260 C265 C267 77.8(10) . . . . ?
C260 C255 C256 C254 175.7(7) . . . . ?
C260 C255 C256 C257 -4.7(12) . . . . ?
C260 C255 O25 Li9 104.6(9) . . . . ?
C260 C265 C267 C266 107.3(9) . . . . ?
C260 C265 C267 C268 -78.7(10) . . . . ?
C261 C258 C259 C260 179.1(8) . . . . ?
C265 C267 C268 C269 -174.2(8) . . . . ?
C266 C267 C268 C269 0.2(12) . . . . ?
C266 C271 C276 C212 -119.5(9) . . . . ?
C267 C266 C271 C270 2.9(12) . . . . ?
C267 C266 C271 C276 -175.5(7) . . . . ?
C267 C266 O26 Li6 95.6(10) . . . . ?
C267 C266 O26 Li7 -133.5(8) . . . . ?
C267 C268 C269 C270 2.7(13) . . . . ?
C267 C268 C269 C272 176.2(8) . . . . ?
C268 C269 C270 C271 -2.9(12) . . . . ?
C268 C269 C272 C273 160.8(9) . . . . ?
C268 C269 C272 C274 41.0(12) . . . . ?
C268 C269 C272 C275 -79.7(11) . . . . ?
C269 C270 C271 C266 0.2(13) . . . . ?
C269 C270 C271 C276 178.6(8) . . . . ?
C270 C269 C272 C273 -26.3(12) . . . . ?
C270 C269 C272 C274 -146.0(9) . . . . ?
C270 C269 C272 C275 93.2(11) . . . . ?
C270 C271 C276 C212 62.1(10) . . . . ?
C271 C266 C267 C265 171.1(8) . . . . ?
C271 C266 C267 C268 -3.0(11) . . . . ?
C271 C266 O26 Li6 -81.3(10) . . . . ?
C271 C266 O26 Li7 49.5(11) . . . . ?
C272 C269 C270 C271 -176.3(8) . . . . ?
C276 C212 C213 C214 175.3(8) . . . . ?
O1 C1 C2 C3 175.8(8) . . . . ?
O1 C1 C2 C11 -11.3(12) . . . . ?
O1 C1 C6 C5 -176.6(8) . . . . ?
O1 C1 C6 C66 5.6(13) . . . . ?
O2 C12 C13 C14 -176.4(8) . . . . ?
O2 C12 C13 C22 1.5(13) . . . . ?
O2 C12 C17 C11 7.0(12) . . . . ?
O2 C12 C17 C16 178.9(8) . . . . ?
O3 C23 C24 C25 177.4(9) . . . . ?
O3 C23 C24 C33 -4.7(14) . . . . ?
O3 C23 C28 C22 -2.7(13) . . . . ?
O3 C23 C28 C27 -178.6(8) . . . . ?
O4 C34 C35 C36 179.7(9) . . . . ?
O4 C34 C35 C44 1.6(14) . . . . ?
O4 C34 C39 C33 0.4(13) . . . . ?
O4 C34 C39 C38 177.6(9) . . . . ?
O5 C45 C46 C47 -176.7(9) . . . . ?
O5 C45 C46 C55 -2.6(14) . . . . ?
O5 C45 C50 C44 3.1(14) . . . . ?
O5 C45 C50 C49 177.8(9) . . . . ?
O6 C56 C57 C58 174.8(9) . . . . ?
O6 C56 C57 C66 -4.8(13) . . . . ?
O6 C56 C61 C55 9.8(13) . . . . ?
O6 C56 C61 C60 -175.3(9) . . . . ?
O7 C71 C72 C73 -178.5(7) . . . . ?
O7 C71 C72 C136 0.2(12) . . . . ?
O7 C71 C76 C75 177.9(8) . . . . ?
O7 C71 C76 C81 1.8(12) . . . . ?
O8 C82 C83 C81 2.0(15) . . . . ?
O8 C82 C83 C84 -174.1(10) . . . . ?
O8 C82 C87 C86 175.4(11) . . . . ?
O8 C82 C87 C92 -2.3(16) . . . . ?
O9 C93 C94 C95 -177.5(8) . . . . ?
O9 C93 C94 C103 -1.0(12) . . . . ?
O9 C93 C98 C92 -3.0(12) . . . . ?
O9 C93 C98 C97 176.9(7) . . . . ?
O10 C104 C105 C103 -1.0(15) . . . . ?
O10 C104 C105 C106 177.9(9) . . . . ?
O10 C104 C109 C108 -179.1(9) . . . . ?
O10 C104 C109 C114 6.5(14) . . . . ?
O11 C115 C116 C114 1.8(12) . . . . ?
O11 C115 C116 C117 -177.0(8) . . . . ?
O11 C115 C120 C119 177.0(8) . . . . ?
O11 C115 C120 C125 -1.9(13) . . . . ?
O12 C126 C127 C125 -8.9(13) . . . . ?
O12 C126 C127 C128 178.2(8) . . . . ?
O12 C126 C131 C130 180.0(8) . . . . ?
O12 C126 C131 C136 2.4(13) . . . . ?
O15 C141 C142 C143 -178.2(8) . . . . ?
O15 C141 C142 C208 1.5(11) . . . . ?
O15 C141 C146 C145 -179.6(8) . . . . ?
O15 C141 C146 C151 -0.2(13) . . . . ?
O16 C152 C153 C151 0.4(14) . . . . ?
O16 C152 C153 C154 -179.7(8) . . . . ?
O16 C152 C157 C156 -179.9(8) . . . . ?
O16 C152 C157 C162 -4.2(12) . . . . ?
O17 C163 C164 C162 0.9(13) . . . . ?
O17 C163 C164 C165 178.6(9) . . . . ?
O17 C163 C168 C167 -178.0(10) . . . . ?
O17 C163 C168 C173 -1.1(15) . . . . ?
O18 C174 C175 C173 7.0(15) . . . . ?
O18 C174 C175 C176 -176.6(9) . . . . ?
O18 C174 C179 C178 178.4(9) . . . . ?
O18 C174 C179 C184 -2.2(15) . . . . ?
O19 C185 C186 C184 4.7(15) . . . . ?
O19 C185 C186 C187 -176.5(10) . . . . ?
O19 C185 C190 C189 179.3(10) . . . . ?
O19 C185 C190 C197 -4.7(15) . . . . ?
O20 C198 C199 C197 -4.1(15) . . . . ?
O20 C198 C199 C200 176.8(10) . . . . ?
O20 C198 C203 C202 -179.9(10) . . . . ?
O20 C198 C203 C208 -2.1(13) . . . . ?
O21 C211 C212 C213 -178.5(7) . . . . ?
O21 C211 C212 C276 4.7(11) . . . . ?
O21 C211 C216 C215 -179.8(8) . . . . ?
O21 C211 C216 C221 0.4(12) . . . . ?
O22 C222 C223 C221 0.0(12) . . . . ?
O22 C222 C223 C224 179.1(8) . . . . ?
O22 C222 C227 C226 180.0(8) . . . . ?
O22 C222 C227 C232 1.5(12) . . . . ?
O23 C233 C234 C232 -3.4(12) . . . . ?
O23 C233 C234 C235 179.4(8) . . . . ?
O23 C233 C238 C237 -179.8(8) . . . . ?
O23 C233 C238 C243 8.8(13) . . . . ?
O24 C244 C245 C243 -10.4(12) . . . . ?
O24 C244 C245 C246 177.2(8) . . . . ?
O24 C244 C249 C248 -176.6(8) . . . . ?
O24 C244 C249 C254 5.0(13) . . . . ?
O25 C255 C256 C254 -3.4(12) . . . . ?
O25 C255 C256 C257 176.2(7) . . . . ?
O25 C255 C260 C259 -177.6(7) . . . . ?
O25 C255 C260 C265 7.0(12) . . . . ?
O26 C266 C267 C265 -5.9(12) . . . . ?
O26 C266 C267 C268 179.9(7) . . . . ?
O26 C266 C271 C270 179.8(7) . . . . ?
O26 C266 C271 C276 1.5(12) . . . . ?
Pb8 O28 Li8 C211 -143.2(6) . . . . ?
Pb8 O28 Li8 O21 -178.9(5) . . . . ?
Pb8 O28 Li8 O22 -17.4(10) . . . . ?
Pb8 O28 Li8 Li7 162.2(4) . . . . ?
Pb8 O28 Li8 Li9 105.7(7) . . . . ?
Li1 C1 C2 C3 117.4(8) . . . . ?
Li1 C1 C2 C11 -69.8(9) . . . . ?
Li1 C1 C6 C5 -127.7(8) . . . . ?
Li1 C1 C6 C66 54.4(10) . . . . ?
Li1 C1 O1 Li4 82.8(11) . . . . ?
Li1 C115 C116 C114 42.6(9) . . . . ?
Li1 C115 C116 C117 -136.2(8) . . . . ?
Li1 C115 C120 C119 126.7(9) . . . . ?
Li1 C115 C120 C125 -52.2(11) . . . . ?
Li1 C115 O11 Li3 -132.2(10) . . . . ?
Li1 C115 O11 Li4 101.6(11) . . . . ?
Li2 C23 C24 C25 120.0(10) . . . . ?
Li2 C23 C24 C33 -62.1(10) . . . . ?
Li2 C23 C28 C22 65.3(11) . . . . ?
Li2 C23 C28 C27 -110.7(10) . . . . ?
Li2 C23 O3 Pb2 157.6(6) . . . . ?
Li2 C23 O3 Li3 -93.8(12) . . . . ?
Li3 O11 Li1 C1 -90.4(9) . . . . ?
Li3 O11 Li1 C115 142.7(8) . . . . ?
Li3 O11 Li1 O1 -101.5(7) . . . . ?
Li3 O11 Li1 O6 124.2(14) . . . . ?
Li3 O11 Li1 O13 9.7(9) . . . . ?
Li3 O11 Li1 Pb1 29.4(17) . . . . ?
Li3 O11 Li1 Li4 -79.0(7) . . . . ?
Li4 O11 Li1 C1 -11.3(9) . . . . ?
Li4 O11 Li1 C115 -138.3(8) . . . . ?
Li4 O11 Li1 O1 -22.4(7) . . . . ?
Li4 O11 Li1 O6 -156.7(15) . . . . ?
Li4 O11 Li1 O13 88.7(8) . . . . ?
Li4 O11 Li1 Pb1 108.4(16) . . . . ?
Li4 O11 Li1 Li3 79.0(7) . . . . ?
Li6 C174 C175 C173 55.4(17) . . . . ?
Li6 C174 C175 C176 -128.2(12) . . . . ?
Li6 C174 C179 C178 147.8(10) . . . . ?
Li6 C174 C179 C184 -32.8(11) . . . . ?
Li6 C174 O18 Li10 138.8(12) . . . . ?
Li8 C211 C212 C213 124.4(8) . . . . ?
Li8 C211 C212 C276 -52.4(10) . . . . ?
Li8 C211 C216 C215 -136.1(8) . . . . ?
Li8 C211 C216 C221 44.0(9) . . . . ?
Li8 C211 O21 Pb6 -147.7(5) . . . . ?
Li8 C211 O21 Li7 108.2(11) . . . . ?
Li9 C163 C164 C162 -41.0(10) . . . . ?
Li9 C163 C164 C165 136.7(8) . . . . ?
Li9 C163 C168 C167 -127.8(10) . . . . ?
Li9 C163 C168 C173 49.2(14) . . . . ?
Li9 C163 O17 Li7 136.5(10) . . . . ?
Li9 C255 C256 C254 -51.7(9) . . . . ?
Li9 C255 C256 C257 127.9(8) . . . . ?
Li9 C255 C260 C259 -119.3(9) . . . . ?
Li9 C255 C260 C265 65.3(10) . . . . ?
Li9 O28 Li8 C211 111.1(9) . . . . ?
Li9 O28 Li8 O21 75.4(10) . . . . ?
Li9 O28 Li8 O22 -123.1(8) . . . . ?
Li9 O28 Li8 Li7 56.5(7) . . . . ?
Li10 C174 C175 C173 -40.9(12) . . . . ?
Li10 C174 C175 C176 135.5(10) . . . . ?
Li10 C174 C179 C178 -137.3(10) . . . . ?
Li10 C174 C179 C184 42.1(13) . . . . ?
Li10 C174 O18 Li6 -138.8(12) . . . . ?
C191 C188 C189 C190 -178.7(13) . . . . ?
C204 C201 C202 C203 166.2(13) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 396 electrons were 
found in a volume of 3605Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
9[CH3CN] per Unit Cell 
which account for 396 electrons 
per unit cell.
;
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 0.603 -0.065 0.000 3319.1 396.4 '18 CH3CN'
2 0.306 0.390 0.493 71.4 0.0 ?
3 0.497 0.219 0.447 72.2 0.0 ?
4 0.503 0.781 0.553 72.2 0.0 ?
5 0.694 0.610 0.507 71.4 0.0 ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.566
_oxdiff_exptl_absorpt_empirical_full_min 0.727
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2021ncs0341s
_database_code_depnum_ccdc_archive 'CCDC 2102475'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2021-08-10 deposited with the CCDC.	2021-09-30 downloaded from the CCDC.
;
_vrf_PLAT201_2021ncs0341s        
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......   4 Report
RESPONSE: Small-scale disorder is treated conservatively using 
isotropic displacement parameeters. 
;
_audit_creation_date             2021-08-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C176 H206 O20 Pb12, 12(C2 H3 N), 7.5[CH3CN]'
_chemical_formula_sum            'C215 H264.50 N19.50 O20 Pb12'
_chemical_formula_weight         5928.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C80 H80 O8 Pb (NSi2C6H16)2'
_chemical_oxdiff_usercomment     '[8]distilled Pb'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.0913(3)
_cell_length_b                   18.1443(3)
_cell_length_c                   19.6341(3)
_cell_angle_alpha                66.654(2)
_cell_angle_beta                 73.896(2)
_cell_angle_gamma                89.9500(10)
_cell_volume                     5641.51(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    45700
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      31.5240
_cell_measurement_theta_min      3.5030
_shelx_estimated_absorpt_T_max   0.615
_shelx_estimated_absorpt_T_min   0.412
_exptl_absorpt_coefficient_mu    8.978
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2835
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            107191
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         3.386
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  79.00   0.50    4.00    --   20.24-127.00  94.00  122
  2  ω    -80.00 -12.00   0.50    4.00    --  -20.71 127.00 170.00  136
  3  ω    -33.00  -5.00   0.50    4.00    --   20.24 116.00-133.42   56
  4  ω    -39.00 -12.00   0.50    4.00    --   20.24 127.00-100.35   54
  5  ω    -37.00 -10.00   0.50    4.00    --   20.24 124.00-124.32   54
  6  ω     22.00 103.00   0.50    4.00    --   20.24  19.00  30.00  162
  7  ω    -33.00  -5.00   0.50    4.00    --   20.24 116.00 108.50   56
  8  ω    -30.00  -2.00   0.50    4.00    --   20.24 112.00 156.26   56
  9  ω    -25.00   4.00   0.50    4.00    --   20.24 103.00-176.34   58
 10  ω    -26.00   3.00   0.50    4.00    --   20.24 104.00-157.38   58
 11  ω     22.00 103.00   0.50    4.00    --   20.24  19.00 120.00  162
 12  ω    -25.00   4.00   0.50    4.00    --   20.24 102.00 -82.80   58
 13  ω    -27.00   2.00   0.50    4.00    --   20.24 105.00 -12.80   58
 14  ω    -40.00 -13.00   0.50    4.00    --   20.24 129.00  18.88   54
 15  ω     22.00  62.00   0.50    4.00    --  -20.71  19.00  30.00   80
 16  ω     22.00  62.00   0.50    4.00    --  -20.71  19.00 120.00   80
 17  ω     22.00  62.00   0.50    4.00    --  -20.71  19.00-180.00   80
 18  ω     22.00  62.00   0.50    4.00    --  -20.71  19.00 -60.00   80
 19  ω     22.00  62.00   0.50    4.00    --  -20.71  19.00 -90.00   80
 20  ω     22.00  62.00   0.50    4.00    --  -20.71  19.00 -30.00   80
 21  ω     22.00  62.00   0.50    4.00    --  -20.71  19.00-150.00   80
 22  ω     22.00  62.00   0.50    4.00    --  -20.71  19.00 150.00   80
 23  ω     22.00  62.00   0.50    4.00    --  -20.71  19.00-120.00   80
 24  ω    -24.00   5.00   0.50    4.00    --   20.24 101.00 -48.09   58
 25  ω    -18.00  53.00   0.50    4.00    --   20.24 -77.00   0.00  142
 26  ω     22.00  62.00   0.50    4.00    --  -20.71  19.00   0.00   80
 27  ω     22.00  62.00   0.50    4.00    --  -20.71  19.00  60.00   80
 28  ω    -64.00 -30.00   0.50    4.00    --  -20.71  98.00 116.90   68
 29  ω     22.00  62.00   0.50    4.00    --  -20.71  19.00  90.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0277078000
_diffrn_orient_matrix_UB_12      0.0304619000
_diffrn_orient_matrix_UB_13      -0.0043751000
_diffrn_orient_matrix_UB_21      -0.0302814000
_diffrn_orient_matrix_UB_22      0.0186746000
_diffrn_orient_matrix_UB_23      0.0160796000
_diffrn_orient_matrix_UB_31      0.0025431000
_diffrn_orient_matrix_UB_32      -0.0237563000
_diffrn_orient_matrix_UB_33      0.0377571000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17119
_reflns_number_total             21322
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.64
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_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)'
_refine_diff_density_max         5.457
_refine_diff_density_min         -3.099
_refine_diff_density_rms         0.313
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1101
_refine_ls_number_reflns         21322
_refine_ls_number_restraints     995
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0571
_refine_ls_restrained_S_all      1.020
_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)+(0.1065P)²+33.6877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1623
_refine_special_details          
;
The crystal examined was the best of a bad bunch, There
is clear evidence for twinning or splitting of the cyrstal in 
the h0l zone that is not noticeable in the hk0 or 0kl zones. 
Attempts to process this as a 2-component twin fail. 
The Rint for the second component is 40%. The structure
determination is completely clear from the data and the
atomic connectivity clearly established.
;
_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
2. Restrained distances
 C62-C63 \\sim C62-C63A
 with sigma of 0.02
 C63-C64 \\sim C64-C65 \\sim C63A-C64A \\sim C64A-C65A
 with sigma of 0.04
 C62-C64 \\sim C62-C64A
 with sigma of 0.02
 C62-C65 \\sim C62-C65A
 with sigma of 0.02
 C62-C63 \\sim C62-C64 \\sim C62-C65 \\sim C62-C63A \\sim C62-C64A \\sim
C62-C65A \\sim C62-C59
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C63A \\sim C63: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C65 \\sim C65A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C64A \\sim C64: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(C52) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C45) \\sim Ueq: with sigma of
0.0001 and sigma for terminal atoms of 0.0002
4. Rigid body (RIGU) restrains
 C51, Pb4, O5, O9, O10, O4, Pb2, Pb1, Pb5, C45, Pb3, C56, O3, O1, O8, O7, C50,
 C46, O2, C61, C57, C67, C1, C12, C23, C49, C44, C47, C55, C78, C60, C66, C58,
 C68, C72, C6, C2, C17, C13, C24, C28, C48, C35, C83, C79, C59, C69, C77, C71,
 C88, C5, C3, C11, C16, C22, C14, C33, C25, C27, C36, C34, C82, C80, C62, C70,
 C4, C15, C39, C26, C52, C54, C53, C37, O6, C81, C63, C64, C65, C63A, C64A,
 C65A, C73, C7, C18, C38, C29, C40, Pb6, C84, C75, C76, C74, C9, C8, C10, C20,
 C21, C19, C32, C30, C31, C41, C43, C42, C87, C86, C85
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C51, C53, C54, C52
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C64A)=Sof(H64D)=Sof(H64E)=
 Sof(H64F)=Sof(C65A)=Sof(H65D)=Sof(H65E)=Sof(H65F)=1-FVAR(1)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C33(H33A,H33B), C55(H55A,H55B), C88(H88A,H88B), C22(H22A,
 H22B), C66(H66A,H66B), C77(H77A,H77B), C44(H44A,H44B)
6.b Me refined with riding coordinates:
 C87(H87A,H87B,H87C), C32(H32A,H32B,H32C), C9(H9A,H9B,H9C), C52(H52A,H52B,
 H52C), C86(H86A,H86B,H86C), C30(H30A,H30B,H30C), C75(H75A,H75B,H75C), C76(H76A,
 H76B,H76C), C85(H85A,H85B,H85C), C20(H20A,H20B,H20C), C8(H8A,H8B,H8C),
 C74(H74A,H74B,H74C), C54(H54A,H54B,H54C), C10(H10A,H10B,H10C), C31(H31A,H31B,
 H31C), C21(H21A,H21B,H21C), C19(H19A,H19B,H19C), C53(H53A,H53B,H53C), C41(H41A,
 H41B,H41C), C43(H43A,H43B,H43C), C42(H42A,H42B,H42C), C63(H63A,H63B,H63C),
 C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C63A(H63D,H63E,H63F), C64A(H64D,H64E,
 H64F), C65A(H65D,H65E,H65F)
6.c Aromatic/amide H refined with riding coordinates:
 C47(H47), C3(H3), C60(H60), C16(H16), C71(H71), C14(H14), C49(H49), C80(H80),
 C25(H25), C5(H5), C27(H27), C38(H38), C82(H82), C36(H36)
6.d Idealised Me refined as rotating group:
 C99(H99A,H99B,H99C), C93(H93A,H93B,H93C), C97(H97A,H97B,H97C), C95(H95A,H95B,
 H95C), C91(H91A,H91B,H91C), C101(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pb4 Pb 0.42841(2) 0.62033(2) 0.59544(2) 0.01671(10) Uani 1 1 d . . . . .
Pb2 Pb 0.40670(2) 0.67312(2) 0.76236(2) 0.01808(10) Uani 1 1 d . . . . .
Pb6 Pb 0.41873(2) 0.52019(2) 0.44611(2) 0.01838(10) Uani 1 1 d . . . . .
Pb1 Pb 0.56917(2) 0.55690(2) 0.70692(2) 0.01815(10) Uani 1 1 d . . . . .
Pb5 Pb 0.64579(2) 0.68842(2) 0.49557(2) 0.01777(10) Uani 1 1 d . . . . .
Pb3 Pb 0.34287(2) 0.46998(2) 0.80744(2) 0.02006(10) Uani 1 1 d . . . . .
O10 O 0.5548(4) 0.5848(4) 0.5877(4) 0.0172(13) Uani 1 1 d . . . . .
O9 O 0.4363(4) 0.5739(4) 0.7221(4) 0.0192(14) Uani 1 1 d . . . . .
O6 O 0.5641(4) 0.5614(4) 0.4356(4) 0.0197(14) Uani 1 1 d . . . . .
O5 O 0.5172(4) 0.7301(4) 0.5120(4) 0.0185(14) Uani 1 1 d . . . . .
O8 O 0.6725(4) 0.6596(4) 0.6085(4) 0.0197(14) Uani 1 1 d . . . . .
O2 O 0.3824(4) 0.4779(4) 0.9005(4) 0.0241(15) Uani 1 1 d . . . . .
O7 O 0.6957(4) 0.5635(4) 0.5068(4) 0.0224(14) Uani 1 1 d . . . . .
C34 C 0.6130(6) 0.6265(6) 0.3736(6) 0.0239(15) Uani 1 1 d . U . . .
C56 C 0.3510(6) 0.7877(5) 0.6293(5) 0.0181(17) Uani 1 1 d . . . . .
C1 C 0.5858(6) 0.6890(5) 0.7738(5) 0.0186(19) Uani 1 1 d . . . . .
C11 C 0.6709(6) 0.7984(6) 0.6466(6) 0.023(2) Uani 1 1 d . . . . .
H11A H 0.681250 0.857232 0.631221 0.027 Uiso 1 1 calc R U . . .
H11B H 0.630577 0.789046 0.624621 0.027 Uiso 1 1 calc R U . . .
C33 C 0.7269(6) 0.5402(6) 0.3692(6) 0.0215(19) Uani 1 1 d . . . . .
H33A H 0.687309 0.496605 0.411635 0.026 Uiso 1 1 calc R U . . .
H33B H 0.747955 0.522337 0.326845 0.026 Uiso 1 1 calc R U . . .
C39 C 0.6889(7) 0.6165(6) 0.3388(6) 0.025(2) Uani 1 1 d . . . . .
C23 C 0.7717(6) 0.5673(6) 0.4690(6) 0.0206(18) Uani 1 1 d . . . . .
C55 C 0.4816(6) 0.8689(5) 0.5472(5) 0.0160(18) Uani 1 1 d . . . . .
H55A H 0.509292 0.919391 0.540842 0.019 Uiso 1 1 calc R U . . .
H55B H 0.504187 0.822563 0.578453 0.019 Uiso 1 1 calc R U . . .
C12 C 0.7420(6) 0.6944(6) 0.6021(5) 0.0187(18) Uani 1 1 d . . . . .
C83 C 0.2959(6) 0.5468(6) 0.9663(5) 0.0211(18) Uani 1 1 d . . . . .
C6 C 0.5716(6) 0.6410(6) 0.8535(5) 0.0204(19) Uani 1 1 d . . . . .
C68 C 0.1849(6) 0.5721(6) 0.9101(6) 0.0234(19) Uani 1 1 d . . . . .
C50 C 0.4988(6) 0.7958(5) 0.3867(5) 0.0183(19) Uani 1 1 d . . . . .
C88 C 0.5168(6) 0.5647(6) 0.8967(5) 0.0206(19) Uani 1 1 d . . . . .
H88A H 0.536688 0.526483 0.937829 0.025 Uiso 1 1 calc R U . . .
H88B H 0.515429 0.539826 0.860317 0.025 Uiso 1 1 calc R U . . .
C67 C 0.2202(6) 0.6063(6) 0.8295(6) 0.0214(18) Uani 1 1 d . . . . .
C17 C 0.7459(6) 0.7655(5) 0.6161(5) 0.0173(17) Uani 1 1 d . . . . .
C2 C 0.6442(6) 0.7541(5) 0.7339(5) 0.0165(17) Uani 1 1 d . . . . .
C47 C 0.4844(6) 0.9389(6) 0.4052(6) 0.023(2) Uani 1 1 d . . . . .
H47 H 0.477795 0.987607 0.412335 0.028 Uiso 1 1 calc R U . . .
C46 C 0.4910(6) 0.8687(6) 0.4678(5) 0.021(2) Uani 1 1 d . . . . .
C78 C 0.3701(6) 0.5308(6) 0.9335(5) 0.0189(18) Uani 1 1 d . . . . .
C69 C 0.1194(6) 0.6036(7) 0.9418(6) 0.028(2) Uani 1 1 d . . . . .
C79 C 0.4357(6) 0.5765(6) 0.9334(5) 0.0212(18) Uani 1 1 d . . . . .
C22 C 0.8066(6) 0.5780(6) 0.5811(6) 0.022(2) Uani 1 1 d . . . . .
H22A H 0.753272 0.549782 0.609233 0.027 Uiso 1 1 calc R U . . .
H22B H 0.841073 0.545549 0.609669 0.027 Uiso 1 1 calc R U . . .
C61 C 0.3953(6) 0.8629(6) 0.5891(6) 0.0210(19) Uani 1 1 d . . . . .
C57 C 0.2705(6) 0.7810(6) 0.6582(5) 0.0216(19) Uani 1 1 d . . . . .
C35 C 0.5883(6) 0.7010(6) 0.3430(5) 0.0198(18) Uani 1 1 d . . . . .
C3 C 0.6802(6) 0.7799(6) 0.7763(5) 0.0189(19) Uani 1 1 d . . . . .
H3 H 0.716873 0.827181 0.749938 0.023 Uiso 1 1 calc R U . . .
C13 C 0.8088(6) 0.6596(6) 0.5864(5) 0.0191(18) Uani 1 1 d . . . . .
C72 C 0.1852(6) 0.6667(6) 0.7821(6) 0.0207(19) Uani 1 1 d . . . . .
C66 C 0.2184(6) 0.7005(5) 0.6941(5) 0.0192(19) Uani 1 1 d . . . . .
H66A H 0.174994 0.707936 0.671379 0.023 Uiso 1 1 calc R U . . .
H66B H 0.248654 0.660420 0.679966 0.023 Uiso 1 1 calc R U . . .
C4 C 0.6631(6) 0.7373(6) 0.8571(6) 0.0204(18) Uani 1 1 d . . . . .
C24 C 0.7916(6) 0.5543(6) 0.3994(6) 0.024(2) Uani 1 1 d . . . . .
C48 C 0.4872(6) 0.9395(6) 0.3350(6) 0.021(2) Uani 1 1 d . . . . .
C59 C 0.2795(6) 0.9283(5) 0.6184(6) 0.022(2) Uani 1 1 d D . . . .
C70 C 0.0858(6) 0.6657(6) 0.8957(6) 0.0228(19) Uani 1 1 d . . . . .
C26 C 0.9278(6) 0.5796(6) 0.3849(6) 0.026(2) Uani 1 1 d . . . . .
C58 C 0.2359(6) 0.8519(6) 0.6518(5) 0.021(2) Uani 1 1 d . . . . .
C60 C 0.3605(6) 0.9327(6) 0.5864(6) 0.022(2) Uani 1 1 d . . . . .
H60 H 0.391753 0.983532 0.562722 0.027 Uiso 1 1 calc R U . . .
C73 C 0.0132(6) 0.6951(6) 0.9329(6) 0.027(2) Uani 1 1 d . . . . .
N2 N 0.1657(6) 0.4257(7) 0.8309(7) 0.047(3) Uani 1 1 d . . . . .
C16 C 0.8180(6) 0.8006(6) 0.6079(5) 0.0232(19) Uani 1 1 d . . . . .
H16 H 0.820640 0.849344 0.614734 0.028 Uiso 1 1 calc R U . . .
C71 C 0.1190(6) 0.6958(6) 0.8153(6) 0.024(2) Uani 1 1 d . . . . .
H71 H 0.096508 0.736789 0.782311 0.029 Uiso 1 1 calc R U . . .
N1 N 0.3080(8) 0.6709(8) 0.4928(7) 0.061(4) Uani 1 1 d . . . . .
C14 C 0.8802(6) 0.6959(6) 0.5793(6) 0.025(2) Uani 1 1 d . . . . .
H14 H 0.925777 0.671871 0.566947 0.030 Uiso 1 1 calc R U . . .
C84 C 0.3398(7) 0.6849(7) 1.0618(7) 0.032(2) Uani 1 1 d . . . . .
C77 C 0.2235(6) 0.5086(6) 0.9628(6) 0.023(2) Uani 1 1 d . . . . .
H77A H 0.186604 0.481998 1.015889 0.027 Uiso 1 1 calc R U . . .
H77B H 0.237188 0.466603 0.942724 0.027 Uiso 1 1 calc R U . . .
C28 C 0.8297(6) 0.5767(6) 0.5003(6) 0.0198(18) Uani 1 1 d . . . . .
C62 C 0.2418(6) 1.0028(6) 0.6219(5) 0.032(3) Uiso 1 1 d D . . . .
C49 C 0.4924(6) 0.8659(6) 0.3274(5) 0.021(2) Uani 1 1 d . . . . .
H49 H 0.491394 0.864464 0.279765 0.025 Uiso 1 1 calc R U . . .
C92 C 0.1142(7) 0.4614(7) 0.8315(6) 0.032(3) Uani 1 1 d . . . . .
C7 C 0.7019(7) 0.7650(7) 0.9052(6) 0.028(2) Uani 1 1 d . . . . .
C80 C 0.4217(6) 0.6246(6) 0.9727(5) 0.0220(19) Uani 1 1 d . . . . .
H80 H 0.465149 0.653334 0.973426 0.026 Uiso 1 1 calc R U . . .
C81 C 0.3475(6) 0.6348(6) 1.0123(5) 0.0217(19) Uani 1 1 d . . . . .
C87 C 0.3803(8) 0.7703(8) 1.0128(7) 0.046(3) Uani 1 1 d . . . . .
H87A H 0.435024 0.768546 0.988384 0.069 Uiso 1 1 calc R U . . .
H87B H 0.355686 0.797934 0.972290 0.069 Uiso 1 1 calc R U . . .
H87C H 0.376292 0.799714 1.045841 0.069 Uiso 1 1 calc R U . . .
C25 C 0.8680(6) 0.5634(6) 0.3593(6) 0.025(2) Uani 1 1 d . . . . .
H25 H 0.881138 0.558334 0.311100 0.030 Uiso 1 1 calc R U . . .
C5 C 0.6131(6) 0.6666(6) 0.8932(6) 0.023(2) Uani 1 1 d . . . . .
H5 H 0.606280 0.633883 0.946654 0.028 Uiso 1 1 calc R U . . .
C99 C 0.2739(8) 0.8003(8) 0.8472(7) 0.044(3) Uani 1 1 d . . . . .
H99A H 0.302904 0.837249 0.793857 0.066 Uiso 1 1 calc R U . . .
H99B H 0.234877 0.763804 0.845983 0.066 Uiso 1 1 calc R U . . .
H99C H 0.309699 0.768523 0.873149 0.066 Uiso 1 1 calc R U . . .
C32 C 1.0692(7) 0.6105(8) 0.3708(7) 0.036(3) Uani 1 1 d . . . . .
H32A H 1.059883 0.662544 0.373801 0.055 Uiso 1 1 calc R U . . .
H32B H 1.061804 0.568487 0.423197 0.055 Uiso 1 1 calc R U . . .
H32C H 1.122357 0.614604 0.338320 0.055 Uiso 1 1 calc R U . . .
C18 C 0.9632(7) 0.8087(7) 0.5853(8) 0.037(2) Uani 1 1 d . . . . .
C27 C 0.9063(6) 0.5836(6) 0.4575(6) 0.025(2) Uani 1 1 d . . . . .
H27 H 0.945855 0.591354 0.478213 0.030 Uiso 1 1 calc R U . . .
C9 C 0.7473(7) 0.7009(7) 0.9455(7) 0.037(3) Uani 1 1 d . . . . .
H9A H 0.788696 0.691694 0.906403 0.056 Uiso 1 1 calc R U . . .
H9B H 0.769955 0.718957 0.976960 0.056 Uiso 1 1 calc R U . . .
H9C H 0.712537 0.650457 0.979140 0.056 Uiso 1 1 calc R U . . .
C38 C 0.7367(6) 0.6804(6) 0.2731(6) 0.025(2) Uani 1 1 d . . . . .
H38 H 0.787796 0.672515 0.249707 0.030 Uiso 1 1 calc R U . . .
C93 C 0.0496(7) 0.5103(8) 0.8296(7) 0.038(3) Uani 1 1 d . . . . .
H93A H 0.058278 0.551683 0.776633 0.057 Uiso 1 1 calc R U . . .
H93B H 0.046184 0.536479 0.865271 0.057 Uiso 1 1 calc R U . . .
H93C H 0.001100 0.475342 0.845595 0.057 Uiso 1 1 calc R U . . .
C29 C 1.0129(7) 0.5890(7) 0.3355(7) 0.032(2) Uani 1 1 d . . . . .
C52 C 0.4894(7) 1.0926(7) 0.2805(7) 0.035(2) Uani 1 1 d . U . . .
H52A H 0.444626 1.086689 0.324855 0.052 Uiso 1 1 calc R U . . .
H52B H 0.537302 1.098323 0.292994 0.052 Uiso 1 1 calc R U . . .
H52C H 0.487986 1.140660 0.234782 0.052 Uiso 1 1 calc R U . . .
C86 C 0.2542(7) 0.6878(8) 1.0999(7) 0.041(3) Uani 1 1 d . . . . .
H86A H 0.227935 0.632537 1.131692 0.061 Uiso 1 1 calc R U . . .
H86B H 0.250222 0.717212 1.132976 0.061 Uiso 1 1 calc R U . . .
H86C H 0.229616 0.715432 1.059426 0.061 Uiso 1 1 calc R U . . .
C30 C 1.0241(7) 0.6564(8) 0.2541(7) 0.041(3) Uani 1 1 d . . . . .
H30A H 0.987772 0.643015 0.230586 0.061 Uiso 1 1 calc R U . . .
H30B H 1.014172 0.707740 0.258433 0.061 Uiso 1 1 calc R U . . .
H30C H 1.077348 0.661523 0.221321 0.061 Uiso 1 1 calc R U . . .
C75 C 0.0247(8) 0.7145(8) 0.9986(7) 0.039(3) Uani 1 1 d . . . . .
H75A H -0.022384 0.733337 1.022128 0.059 Uiso 1 1 calc R U . . .
H75B H 0.035183 0.665765 1.038236 0.059 Uiso 1 1 calc R U . . .
H75C H 0.068552 0.756942 0.977575 0.059 Uiso 1 1 calc R U . . .
C82 C 0.2862(6) 0.5967(6) 1.0058(5) 0.0224(19) Uani 1 1 d . . . . .
H82 H 0.235122 0.604714 1.029112 0.027 Uiso 1 1 calc R U . . .
C51 C 0.4867(7) 1.0196(7) 0.2637(6) 0.0330(19) Uani 1 1 d . . . . .
C97 C 0.2770(9) 0.8663(8) 0.4551(7) 0.046(3) Uani 1 1 d . . . . .
H97A H 0.282291 0.836064 0.422677 0.069 Uiso 1 1 calc R U . . .
H97B H 0.243015 0.833080 0.507632 0.069 Uiso 1 1 calc R U . . .
H97C H 0.328150 0.880084 0.457886 0.069 Uiso 1 1 calc R U . . .
C37 C 0.7112(6) 0.7550(6) 0.2412(6) 0.025(2) Uani 1 1 d . . . . .
C76 C -0.0068(8) 0.7716(8) 0.8735(7) 0.048(3) Uani 1 1 d . . . . .
H76A H -0.053665 0.788699 0.899358 0.071 Uiso 1 1 calc R U . . .
H76B H 0.036391 0.814918 0.851527 0.071 Uiso 1 1 calc R U . . .
H76C H -0.015772 0.759744 0.831640 0.071 Uiso 1 1 calc R U . . .
C36 C 0.6380(6) 0.7642(6) 0.2786(6) 0.025(2) Uani 1 1 d . . . . .
H36 H 0.620406 0.815707 0.259862 0.030 Uiso 1 1 calc R U . . .
N3 N 0.3256(10) 0.6121(9) 0.3304(8) 0.070(4) Uani 1 1 d . . . . .
C85 C 0.3763(8) 0.6420(9) 1.1278(6) 0.046(3) Uani 1 1 d . . . . .
H85A H 0.349919 0.586777 1.159433 0.069 Uiso 1 1 calc R U . . .
H85B H 0.431454 0.640142 1.105212 0.069 Uiso 1 1 calc R U . . .
H85C H 0.370581 0.671890 1.160671 0.069 Uiso 1 1 calc R U . . .
C40 C 0.7639(7) 0.8226(8) 0.1659(7) 0.041(3) Uani 1 1 d . . . . .
C20 C 1.0302(8) 0.7595(8) 0.5739(9) 0.051(3) Uani 1 1 d . . . . .
H20A H 1.018638 0.706301 0.617898 0.077 Uiso 1 1 calc R U . . .
H20B H 1.037188 0.752601 0.525561 0.077 Uiso 1 1 calc R U . . .
H20C H 1.077789 0.787908 0.570959 0.077 Uiso 1 1 calc R U . . .
C8 C 0.7567(8) 0.8441(7) 0.8541(7) 0.038(3) Uani 1 1 d . . . . .
H8A H 0.798084 0.835695 0.814445 0.057 Uiso 1 1 calc R U . . .
H8B H 0.727583 0.886531 0.828755 0.057 Uiso 1 1 calc R U . . .
H8C H 0.779484 0.860413 0.886614 0.057 Uiso 1 1 calc R U . . .
C15 C 0.8857(6) 0.7680(6) 0.5902(6) 0.024(2) Uani 1 1 d . . . . .
C74 C -0.0568(7) 0.6296(7) 0.9669(7) 0.034(2) Uani 1 1 d . . . . .
H74A H -0.103040 0.649378 0.990679 0.051 Uiso 1 1 calc R U . . .
H74B H -0.065389 0.617196 0.925298 0.051 Uiso 1 1 calc R U . . .
H74C H -0.046624 0.580625 1.006540 0.051 Uiso 1 1 calc R U . . .
C54 C 0.5571(9) 1.0295(7) 0.1943(7) 0.047(3) Uani 1 1 d . . . . .
H54A H 0.555734 0.981741 0.182842 0.070 Uiso 1 1 calc R U . . .
H54B H 0.555514 1.077771 0.148710 0.070 Uiso 1 1 calc R U . . .
H54C H 0.604830 1.035434 0.206922 0.070 Uiso 1 1 calc R U . . .
O3 O 0.2875(4) 0.5844(4) 0.7975(4) 0.0206(14) Uani 1 1 d . . . . .
C96 C 0.2423(10) 0.9432(9) 0.4199(9) 0.056(4) Uani 1 1 d . . . . .
C90 C 0.2466(10) 0.6529(8) 0.4964(8) 0.046(3) Uani 1 1 d . . . . .
C10 C 0.6388(7) 0.7783(8) 0.9656(7) 0.039(3) Uani 1 1 d . . . . .
H10A H 0.608999 0.819880 0.940126 0.059 Uiso 1 1 calc R U . . .
H10B H 0.604436 0.727681 0.999259 0.059 Uiso 1 1 calc R U . . .
H10C H 0.661854 0.796180 0.997079 0.059 Uiso 1 1 calc R U . . .
C31 C 1.0283(7) 0.5074(7) 0.3313(7) 0.038(3) Uani 1 1 d . . . . .
H31A H 0.992046 0.492773 0.308385 0.057 Uiso 1 1 calc R U . . .
H31B H 1.081605 0.511759 0.298886 0.057 Uiso 1 1 calc R U . . .
H31C H 1.021052 0.465642 0.383764 0.057 Uiso 1 1 calc R U . . .
C21 C 0.9544(8) 0.8209(12) 0.6588(10) 0.070(5) Uani 1 1 d . . . . .
H21A H 0.942394 0.768231 0.703484 0.106 Uiso 1 1 calc R U . . .
H21B H 1.002852 0.848764 0.654743 0.106 Uiso 1 1 calc R U . . .
H21C H 0.912210 0.853654 0.665862 0.106 Uiso 1 1 calc R U . . .
N6 N 0.9817(10) 0.8771(11) 0.2581(11) 0.095(5) Uani 1 1 d . . . . .
C19 C 0.9813(8) 0.8890(8) 0.5184(10) 0.066(4) Uani 1 1 d . . . . .
H19A H 0.987214 0.881933 0.470337 0.099 Uiso 1 1 calc R U . . .
H19B H 0.939066 0.921538 0.525962 0.099 Uiso 1 1 calc R U . . .
H19C H 1.029708 0.916647 0.514844 0.099 Uiso 1 1 calc R U . . .
C94 C 0.3155(10) 0.6745(14) 0.3107(9) 0.068(5) Uani 1 1 d . . . . .
C100 C 0.9330(11) 0.8341(11) 0.3099(10) 0.070(5) Uani 1 1 d . . . . .
C98 C 0.2359(9) 0.8466(8) 0.8894(7) 0.044(3) Uani 1 1 d . . . . .
C53 C 0.4129(9) 1.0154(9) 0.2407(9) 0.057(3) Uani 1 1 d . . . . .
H53A H 0.409572 0.967787 0.229254 0.085 Uiso 1 1 calc R U . . .
H53B H 0.367394 1.011262 0.283681 0.085 Uiso 1 1 calc R U . . .
H53C H 0.414580 1.064335 0.194427 0.085 Uiso 1 1 calc R U . . .
C95 C 0.3057(13) 0.7659(13) 0.2842(12) 0.097(7) Uani 1 1 d . . . . .
H95A H 0.333420 0.794937 0.228663 0.145 Uiso 1 1 calc R U . . .
H95B H 0.326887 0.787949 0.314030 0.145 Uiso 1 1 calc R U . . .
H95C H 0.250482 0.772448 0.293239 0.145 Uiso 1 1 calc R U . . .
C91 C 0.1673(9) 0.6367(8) 0.4984(10) 0.059(4) Uani 1 1 d . . . . .
H91A H 0.151997 0.685610 0.463230 0.088 Uiso 1 1 calc R U . . .
H91B H 0.132785 0.620586 0.551472 0.088 Uiso 1 1 calc R U . . .
H91C H 0.163634 0.592954 0.481667 0.088 Uiso 1 1 calc R U . . .
C101 C 0.8676(12) 0.7797(9) 0.3709(9) 0.088(7) Uani 1 1 d . . . . .
H10D H 0.819330 0.799455 0.361544 0.132 Uiso 1 1 calc R U . . .
H10E H 0.869158 0.777053 0.421272 0.132 Uiso 1 1 calc R U . . .
H10F H 0.869844 0.725565 0.371190 0.132 Uiso 1 1 calc R U . . .
N5 N 0.2091(9) 0.8833(8) 0.9224(8) 0.071(4) Uani 1 1 d . . . . .
C41 C 0.7270(11) 0.8989(10) 0.1416(10) 0.083(6) Uani 1 1 d . . . . .
H41A H 0.675330 0.886749 0.139005 0.125 Uiso 1 1 calc R U . . .
H41B H 0.722414 0.922289 0.179588 0.125 Uiso 1 1 calc R U . . .
H41C H 0.759113 0.937539 0.090296 0.125 Uiso 1 1 calc R U . . .
N4 N 0.2152(11) 1.0040(9) 0.3932(11) 0.098(6) Uani 1 1 d . . . . .
C43 C 0.8418(11) 0.8361(14) 0.1711(13) 0.131(10) Uani 1 1 d . . . . .
H43A H 0.863476 0.784631 0.187131 0.196 Uiso 1 1 calc R U . . .
H43B H 0.875371 0.874052 0.120136 0.196 Uiso 1 1 calc R U . . .
H43C H 0.838672 0.858802 0.209428 0.196 Uiso 1 1 calc R U . . .
C42 C 0.7728(16) 0.7974(12) 0.1003(9) 0.123(9) Uani 1 1 d . . . . .
H42A H 0.721711 0.787853 0.095240 0.184 Uiso 1 1 calc R U . . .
H42B H 0.805219 0.840351 0.051760 0.184 Uiso 1 1 calc R U . . .
H42C H 0.797485 0.747613 0.110906 0.184 Uiso 1 1 calc R U . . .
C63 C 0.2044(13) 0.9909(15) 0.7049(9) 0.041(6) Uiso 0.543(19) 1 d D U P A 1
H63A H 0.170293 0.939445 0.733245 0.062 Uiso 0.543(19) 1 calc R U P A 1
H63B H 0.244709 0.990048 0.729747 0.062 Uiso 0.543(19) 1 calc R U P A 1
H63C H 0.173971 1.035372 0.705777 0.062 Uiso 0.543(19) 1 calc R U P A 1
C64 C 0.1752(11) 1.0100(14) 0.5851(12) 0.044(6) Uiso 0.543(19) 1 d D U P A 1
H64A H 0.196652 1.017880 0.530742 0.066 Uiso 0.543(19) 1 calc R U P A 1
H64B H 0.138523 0.960391 0.613947 0.066 Uiso 0.543(19) 1 calc R U P A 1
H64C H 0.148386 1.056281 0.587428 0.066 Uiso 0.543(19) 1 calc R U P A 1
O4 O 0.3861(4) 0.7190(4) 0.6434(4) 0.0205(14) Uani 1 1 d . . . . .
C45 C 0.5021(6) 0.7984(6) 0.4565(5) 0.0168(14) Uani 1 1 d . U . . .
C44 C 0.5049(6) 0.7172(6) 0.3776(5) 0.0193(19) Uani 1 1 d . . . . .
H44A H 0.473616 0.716087 0.343799 0.023 Uiso 1 1 calc R U . . .
H44B H 0.481463 0.672329 0.429358 0.023 Uiso 1 1 calc R U . . .
O1 O 0.5433(4) 0.6680(4) 0.7345(4) 0.0187(14) Uani 1 1 d . . . . .
C65 C 0.2962(11) 1.0804(10) 0.5715(11) 0.030(5) Uiso 0.543(19) 1 d D U P A 1
H65A H 0.317773 1.083281 0.518767 0.044 Uiso 0.543(19) 1 calc R U P A 1
H65B H 0.267646 1.126764 0.569584 0.044 Uiso 0.543(19) 1 calc R U P A 1
H65C H 0.338384 1.081440 0.593553 0.044 Uiso 0.543(19) 1 calc R U P A 1
C63A C 0.2743(17) 1.0274(18) 0.6757(15) 0.051(8) Uiso 0.457(19) 1 d D U P A 2
H63D H 0.331010 1.037442 0.655322 0.077 Uiso 0.457(19) 1 calc R U P A 2
H63E H 0.253780 1.076776 0.677720 0.077 Uiso 0.457(19) 1 calc R U P A 2
H63F H 0.258790 0.983768 0.728106 0.077 Uiso 0.457(19) 1 calc R U P A 2
C64A C 0.1553(10) 0.988(2) 0.6553(16) 0.065(10) Uiso 0.457(19) 1 d D U P A 2
H64D H 0.140654 0.941883 0.706000 0.098 Uiso 0.457(19) 1 calc R U P A 2
H64E H 0.136192 1.036398 0.661628 0.098 Uiso 0.457(19) 1 calc R U P A 2
H64F H 0.132580 0.976989 0.620024 0.098 Uiso 0.457(19) 1 calc R U P A 2
C65A C 0.2714(14) 1.0727(12) 0.5438(10) 0.031(6) Uiso 0.457(19) 1 d D U P A 2
H65D H 0.328165 1.078234 0.525973 0.046 Uiso 0.457(19) 1 calc R U P A 2
H65E H 0.250879 1.063053 0.506403 0.046 Uiso 0.457(19) 1 calc R U P A 2
H65F H 0.254491 1.122462 0.548007 0.046 Uiso 0.457(19) 1 calc R U P A 2
H58 H 0.182(7) 0.844(7) 0.666(7) 0.037 Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Pb4 Pb2 3.6861(5) . ?
Pb4 O10 2.356(6) . ?
Pb4 O9 2.335(6) . ?
Pb4 O5 2.278(6) . ?
Pb4 O4 2.370(6) . ?
Pb2 Pb3 3.5437(5) . ?
Pb2 O9 2.247(6) . ?
Pb2 O3 2.454(7) . ?
Pb2 O4 2.287(6) . ?
Pb2 O1 2.388(7) . ?
Pb6 Pb5 3.5822(5) 2_666 ?
Pb6 O10 2.264(6) 2_666 ?
Pb6 O6 2.664(7) . ?
Pb6 O6 2.315(6) 2_666 ?
Pb6 O7 2.298(7) 2_666 ?
Pb1 O10 2.281(6) . ?
Pb1 O9 2.374(7) . ?
Pb1 O8 2.419(7) . ?
Pb1 O1 2.303(6) . ?
Pb5 O10 2.275(6) . ?
Pb5 O5 2.421(6) . ?
Pb5 O8 2.258(6) . ?
Pb5 O7 2.390(6) . ?
Pb3 O9 2.269(7) . ?
Pb3 O2 2.192(7) . ?
Pb3 O3 2.267(7) . ?
O6 C34 1.387(12) . ?
O5 C45 1.376(11) . ?
O8 C12 1.358(12) . ?
O2 C78 1.341(12) . ?
O7 C23 1.356(13) . ?
C34 C39 1.402(15) . ?
C34 C35 1.375(14) . ?
C56 C61 1.388(13) . ?
C56 C57 1.395(15) . ?
C56 O4 1.362(11) . ?
C1 C6 1.404(13) . ?
C1 C2 1.390(13) . ?
C1 O1 1.376(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C17 1.545(13) . ?
C11 C2 1.505(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C39 1.521(14) . ?
C33 C24 1.515(14) . ?
C39 C38 1.397(14) . ?
C23 C24 1.428(14) . ?
C23 C28 1.395(13) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C46 1.522(13) . ?
C55 C61 1.531(14) . ?
C12 C17 1.426(13) . ?
C12 C13 1.379(13) . ?
C83 C78 1.405(14) . ?
C83 C77 1.513(14) . ?
C83 C82 1.391(14) . ?
C6 C88 1.490(14) . ?
C6 C5 1.415(14) . ?
C68 C67 1.401(14) . ?
C68 C69 1.410(15) . ?
C68 C77 1.530(13) . ?
C50 C49 1.375(12) . ?
C50 C45 1.408(13) . ?
C50 C44 1.505(13) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C79 1.501(14) . ?
C67 C72 1.408(13) . ?
C67 O3 1.343(12) . ?
C17 C16 1.392(14) . ?
C2 C3 1.396(13) . ?
C47 H47 0.9500 . ?
C47 C46 1.410(13) . ?
C47 C48 1.362(14) . ?
C46 C45 1.384(13) . ?
C78 C79 1.448(14) . ?
C69 C70 1.398(14) . ?
C79 C80 1.357(14) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C13 1.526(13) . ?
C22 C28 1.535(13) . ?
C61 C60 1.402(13) . ?
C57 C66 1.529(13) . ?
C57 C58 1.406(13) . ?
C35 C36 1.395(14) . ?
C35 C44 1.554(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(13) . ?
C13 C14 1.396(14) . ?
C72 C66 1.519(13) . ?
C72 C71 1.407(14) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C4 C7 1.543(14) . ?
C4 C5 1.376(14) . ?
C24 C25 1.360(15) . ?
C48 C49 1.401(13) . ?
C48 C51 1.571(13) . ?
C59 C58 1.404(14) . ?
C59 C60 1.414(14) . ?
C59 C62 1.530(11) . ?
C70 C73 1.522(14) . ?
C70 C71 1.393(14) . ?
C26 C25 1.391(14) . ?
C26 C27 1.402(14) . ?
C26 C29 1.543(15) . ?
C58 H58 0.93(12) . ?
C60 H60 0.9500 . ?
C73 C75 1.530(15) . ?
C73 C76 1.539(15) . ?
C73 C74 1.538(15) . ?
N2 C92 1.134(15) . ?
C16 H16 0.9500 . ?
C16 C15 1.377(14) . ?
C71 H71 0.9500 . ?
N1 C90 1.134(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.413(14) . ?
C84 C81 1.555(14) . ?
C84 C87 1.514(17) . ?
C84 C86 1.533(17) . ?
C84 C85 1.548(15) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C28 C27 1.383(15) . ?
C62 C63 1.507(14) . ?
C62 C64 1.547(14) . ?
C62 C65 1.513(14) . ?
C62 C63A 1.543(15) . ?
C62 C64A 1.496(15) . ?
C62 C65A 1.500(14) . ?
C49 H49 0.9500 . ?
C92 C93 1.467(17) . ?
C7 C9 1.511(15) . ?
C7 C8 1.535(15) . ?
C7 C10 1.498(15) . ?
C80 H80 0.9500 . ?
C80 C81 1.407(14) . ?
C81 C82 1.369(14) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C25 H25 0.9500 . ?
C5 H5 0.9500 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C99 C98 1.449(18) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C29 1.508(15) . ?
C18 C20 1.524(17) . ?
C18 C15 1.547(15) . ?
C18 C21 1.510(18) . ?
C18 C19 1.484(18) . ?
C27 H27 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C37 1.388(15) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C29 C30 1.538(16) . ?
C29 C31 1.536(16) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C51 1.489(16) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C82 H82 0.9500 . ?
C51 C54 1.534(17) . ?
C51 C53 1.536(17) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C97 C96 1.51(2) . ?
C37 C36 1.370(15) . ?
C37 C40 1.543(15) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C36 H36 0.9500 . ?
N3 C94 1.08(2) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C40 C41 1.50(2) . ?
C40 C43 1.47(2) . ?
C40 C42 1.50(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C96 N4 1.189(19) . ?
C90 C91 1.45(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N6 C100 1.14(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C94 C95 1.56(3) . ?
C100 C101 1.45(3) . ?
C98 N5 1.125(17) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C63A H63D 0.9800 . ?
C63A H63E 0.9800 . ?
C63A H63F 0.9800 . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?

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
O10 Pb4 Pb2 95.36(15) . . ?
O10 Pb4 O4 119.7(2) . . ?
O9 Pb4 Pb2 35.62(15) . . ?
O9 Pb4 O10 74.4(2) . . ?
O9 Pb4 O4 72.3(2) . . ?
O5 Pb4 Pb2 93.33(16) . . ?
O5 Pb4 O10 70.0(2) . . ?
O5 Pb4 O9 111.7(2) . . ?
O5 Pb4 O4 77.8(2) . . ?
O4 Pb4 Pb2 36.88(15) . . ?
Pb3 Pb2 Pb4 63.767(10) . . ?
O9 Pb2 Pb4 37.25(16) . . ?
O9 Pb2 Pb3 38.54(17) . . ?
O9 Pb2 O3 71.1(2) . . ?
O9 Pb2 O4 75.5(2) . . ?
O9 Pb2 O1 71.4(2) . . ?
O3 Pb2 Pb4 75.26(15) . . ?
O3 Pb2 Pb3 39.39(15) . . ?
O4 Pb2 Pb4 38.46(16) . . ?
O4 Pb2 Pb3 92.46(16) . . ?
O4 Pb2 O3 80.8(2) . . ?
O4 Pb2 O1 104.4(2) . . ?
O1 Pb2 Pb4 84.33(15) . . ?
O1 Pb2 Pb3 99.90(15) . . ?
O1 Pb2 O3 139.2(2) . . ?
O10 Pb6 Pb5 37.99(16) 2_666 2_666 ?
O10 Pb6 O6 95.5(2) 2_666 . ?
O10 Pb6 O6 86.6(2) 2_666 2_666 ?
O10 Pb6 O7 73.3(2) 2_666 2_666 ?
O6 Pb6 Pb5 68.12(16) 2_666 2_666 ?
O6 Pb6 Pb5 118.77(14) . 2_666 ?
O6 Pb6 O6 73.9(2) 2_666 . ?
O7 Pb6 Pb5 41.12(16) 2_666 2_666 ?
O7 Pb6 O6 155.8(2) 2_666 . ?
O7 Pb6 O6 84.0(2) 2_666 2_666 ?
O10 Pb1 O9 75.1(2) . . ?
O10 Pb1 O8 71.1(2) . . ?
O10 Pb1 O1 108.0(2) . . ?
O9 Pb1 O8 122.4(2) . . ?
O1 Pb1 O9 70.7(2) . . ?
O1 Pb1 O8 77.3(2) . . ?
O10 Pb5 Pb6 37.77(16) . 2_666 ?
O10 Pb5 O5 68.9(2) . . ?
O10 Pb5 O7 71.4(2) . . ?
O5 Pb5 Pb6 94.98(15) . 2_666 ?
O8 Pb5 Pb6 91.25(17) . 2_666 ?
O8 Pb5 O10 74.2(2) . . ?
O8 Pb5 O5 106.9(2) . . ?
O8 Pb5 O7 83.0(2) . . ?
O7 Pb5 Pb6 39.23(17) . 2_666 ?
O7 Pb5 O5 134.1(2) . . ?
O9 Pb3 Pb2 38.08(16) . . ?
O2 Pb3 Pb2 69.10(18) . . ?
O2 Pb3 O9 87.5(2) . . ?
O2 Pb3 O3 88.0(2) . . ?
O3 Pb3 Pb2 43.39(17) . . ?
O3 Pb3 O9 74.2(2) . . ?
Pb6 O10 Pb4 115.1(3) 2_666 . ?
Pb6 O10 Pb1 110.8(2) 2_666 . ?
Pb6 O10 Pb5 104.2(3) 2_666 . ?
Pb1 O10 Pb4 105.9(3) . . ?
Pb5 O10 Pb4 111.5(2) . . ?
Pb5 O10 Pb1 109.3(3) . . ?
Pb4 O9 Pb1 103.6(3) . . ?
Pb2 O9 Pb4 107.1(2) . . ?
Pb2 O9 Pb1 109.9(3) . . ?
Pb2 O9 Pb3 103.4(3) . . ?
Pb3 O9 Pb4 112.2(3) . . ?
Pb3 O9 Pb1 120.2(3) . . ?
Pb6 O6 Pb6 106.1(2) 2_666 . ?
C34 O6 Pb6 124.0(5) . . ?
C34 O6 Pb6 129.3(6) . 2_666 ?
Pb4 O5 Pb5 109.0(2) . . ?
C45 O5 Pb4 124.8(6) . . ?
C45 O5 Pb5 121.3(5) . . ?
Pb5 O8 Pb1 105.1(3) . . ?
C12 O8 Pb1 138.4(5) . . ?
C12 O8 Pb5 115.8(5) . . ?
C78 O2 Pb3 130.6(6) . . ?
Pb6 O7 Pb5 99.6(3) 2_666 . ?
C23 O7 Pb6 140.0(6) . 2_666 ?
C23 O7 Pb5 117.4(6) . . ?
O6 C34 C39 119.9(9) . . ?
C35 C34 O6 121.7(9) . . ?
C35 C34 C39 118.3(10) . . ?
C61 C56 C57 120.9(9) . . ?
O4 C56 C61 120.1(9) . . ?
O4 C56 C57 119.0(8) . . ?
C2 C1 C6 121.2(9) . . ?
O1 C1 C6 118.6(8) . . ?
O1 C1 C2 120.1(8) . . ?
H11A C11 H11B 108.5 . . ?
C17 C11 H11A 110.2 . . ?
C17 C11 H11B 110.2 . . ?
C2 C11 H11A 110.2 . . ?
C2 C11 H11B 110.2 . . ?
C2 C11 C17 107.3(7) . . ?
H33A C33 H33B 108.0 . . ?
C39 C33 H33A 109.3 . . ?
C39 C33 H33B 109.3 . . ?
C24 C33 H33A 109.3 . . ?
C24 C33 H33B 109.3 . . ?
C24 C33 C39 111.5(8) . . ?
C34 C39 C33 124.7(9) . . ?
C38 C39 C34 120.2(10) . . ?
C38 C39 C33 115.1(10) . . ?
O7 C23 C24 118.7(9) . . ?
O7 C23 C28 121.3(9) . . ?
C28 C23 C24 119.7(10) . . ?
H55A C55 H55B 108.3 . . ?
C46 C55 H55A 109.8 . . ?
C46 C55 H55B 109.8 . . ?
C46 C55 C61 109.2(8) . . ?
C61 C55 H55A 109.8 . . ?
C61 C55 H55B 109.8 . . ?
O8 C12 C17 119.9(9) . . ?
O8 C12 C13 121.0(9) . . ?
C13 C12 C17 119.0(9) . . ?
C78 C83 C77 121.8(9) . . ?
C82 C83 C78 120.7(9) . . ?
C82 C83 C77 117.4(9) . . ?
C1 C6 C88 123.2(9) . . ?
C1 C6 C5 117.3(9) . . ?
C5 C6 C88 119.5(8) . . ?
C67 C68 C69 119.1(9) . . ?
C67 C68 C77 119.4(9) . . ?
C69 C68 C77 121.0(9) . . ?
C49 C50 C45 119.0(9) . . ?
C49 C50 C44 121.5(8) . . ?
C45 C50 C44 119.5(8) . . ?
C6 C88 H88A 108.8 . . ?
C6 C88 H88B 108.8 . . ?
C6 C88 C79 113.8(8) . . ?
H88A C88 H88B 107.7 . . ?
C79 C88 H88A 108.8 . . ?
C79 C88 H88B 108.8 . . ?
C68 C67 C72 118.6(10) . . ?
O3 C67 C68 121.2(9) . . ?
O3 C67 C72 120.1(9) . . ?
C12 C17 C11 120.5(9) . . ?
C16 C17 C11 120.6(8) . . ?
C16 C17 C12 118.7(9) . . ?
C1 C2 C11 123.2(8) . . ?
C1 C2 C3 118.9(8) . . ?
C3 C2 C11 118.0(9) . . ?
C46 C47 H47 118.8 . . ?
C48 C47 H47 118.8 . . ?
C48 C47 C46 122.4(9) . . ?
C47 C46 C55 120.8(8) . . ?
C45 C46 C55 120.8(8) . . ?
C45 C46 C47 118.4(9) . . ?
O2 C78 C83 123.2(9) . . ?
O2 C78 C79 119.6(9) . . ?
C83 C78 C79 117.2(9) . . ?
C70 C69 C68 122.8(10) . . ?
C78 C79 C88 120.1(9) . . ?
C80 C79 C88 121.5(9) . . ?
C80 C79 C78 118.2(9) . . ?
H22A C22 H22B 107.1 . . ?
C13 C22 H22A 107.7 . . ?
C13 C22 H22B 107.7 . . ?
C13 C22 C28 118.5(8) . . ?
C28 C22 H22A 107.7 . . ?
C28 C22 H22B 107.7 . . ?
C56 C61 C55 119.6(8) . . ?
C56 C61 C60 119.8(10) . . ?
C60 C61 C55 120.7(9) . . ?
C56 C57 C66 122.8(9) . . ?
C56 C57 C58 118.3(9) . . ?
C58 C57 C66 118.8(9) . . ?
C34 C35 C36 120.2(10) . . ?
C34 C35 C44 121.7(9) . . ?
C36 C35 C44 118.1(9) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.1(9) . . ?
C4 C3 H3 119.4 . . ?
C12 C13 C22 121.3(9) . . ?
C12 C13 C14 120.7(9) . . ?
C14 C13 C22 117.9(9) . . ?
C67 C72 C66 120.1(9) . . ?
C71 C72 C67 120.8(9) . . ?
C71 C72 C66 119.2(8) . . ?
C57 C66 H66A 108.8 . . ?
C57 C66 H66B 108.8 . . ?
C72 C66 C57 113.9(8) . . ?
C72 C66 H66A 108.8 . . ?
C72 C66 H66B 108.8 . . ?
H66A C66 H66B 107.7 . . ?
C3 C4 C7 122.0(9) . . ?
C5 C4 C3 118.3(9) . . ?
C5 C4 C7 119.6(9) . . ?
C23 C24 C33 118.4(9) . . ?
C25 C24 C33 123.1(9) . . ?
C25 C24 C23 118.2(10) . . ?
C47 C48 C49 117.8(9) . . ?
C47 C48 C51 121.8(9) . . ?
C49 C48 C51 120.4(9) . . ?
C58 C59 C60 117.3(8) . . ?
C58 C59 C62 121.3(9) . . ?
C60 C59 C62 121.3(9) . . ?
C69 C70 C73 120.4(9) . . ?
C71 C70 C69 117.2(10) . . ?
C71 C70 C73 122.2(9) . . ?
C25 C26 C27 116.6(10) . . ?
C25 C26 C29 120.0(9) . . ?
C27 C26 C29 123.3(9) . . ?
C57 C58 H58 114(8) . . ?
C59 C58 C57 122.4(10) . . ?
C59 C58 H58 123(8) . . ?
C61 C60 C59 120.9(9) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C70 C73 C75 110.2(9) . . ?
C70 C73 C76 111.7(9) . . ?
C70 C73 C74 110.4(9) . . ?
C75 C73 C76 108.4(10) . . ?
C75 C73 C74 108.6(9) . . ?
C74 C73 C76 107.5(10) . . ?
C17 C16 H16 118.4 . . ?
C15 C16 C17 123.1(9) . . ?
C15 C16 H16 118.4 . . ?
C72 C71 H71 119.4 . . ?
C70 C71 C72 121.3(9) . . ?
C70 C71 H71 119.4 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.1(10) . . ?
C15 C14 H14 119.4 . . ?
C87 C84 C81 111.3(9) . . ?
C87 C84 C86 109.4(10) . . ?
C87 C84 C85 109.8(10) . . ?
C86 C84 C81 110.4(9) . . ?
C86 C84 C85 107.6(10) . . ?
C85 C84 C81 108.3(9) . . ?
C83 C77 C68 110.9(8) . . ?
C83 C77 H77A 109.5 . . ?
C83 C77 H77B 109.5 . . ?
C68 C77 H77A 109.5 . . ?
C68 C77 H77B 109.5 . . ?
H77A C77 H77B 108.0 . . ?
C23 C28 C22 119.2(9) . . ?
C27 C28 C23 118.7(9) . . ?
C27 C28 C22 122.1(9) . . ?
C59 C62 C64 106.7(12) . . ?
C59 C62 C63A 106.3(14) . . ?
C63 C62 C59 110.9(11) . . ?
C63 C62 C64 106.3(12) . . ?
C63 C62 C65 114.8(14) . . ?
C65 C62 C59 112.3(11) . . ?
C65 C62 C64 105.1(11) . . ?
C64A C62 C59 114.4(16) . . ?
C64A C62 C63A 107.4(15) . . ?
C64A C62 C65A 114.4(15) . . ?
C65A C62 C59 109.3(12) . . ?
C65A C62 C63A 104.2(16) . . ?
C50 C49 C48 121.9(9) . . ?
C50 C49 H49 119.0 . . ?
C48 C49 H49 119.0 . . ?
N2 C92 C93 177.8(15) . . ?
C9 C7 C4 110.8(9) . . ?
C9 C7 C8 108.8(10) . . ?
C8 C7 C4 111.6(8) . . ?
C10 C7 C4 107.7(9) . . ?
C10 C7 C9 108.8(10) . . ?
C10 C7 C8 109.1(10) . . ?
C79 C80 H80 117.7 . . ?
C79 C80 C81 124.6(10) . . ?
C81 C80 H80 117.7 . . ?
C80 C81 C84 119.3(9) . . ?
C82 C81 C84 124.6(10) . . ?
C82 C81 C80 116.1(9) . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C24 C25 C26 123.6(10) . . ?
C24 C25 H25 118.2 . . ?
C26 C25 H25 118.2 . . ?
C6 C5 H5 118.9 . . ?
C4 C5 C6 122.2(9) . . ?
C4 C5 H5 118.9 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
C20 C18 C15 112.7(9) . . ?
C21 C18 C20 109.0(11) . . ?
C21 C18 C15 109.5(10) . . ?
C19 C18 C20 109.0(12) . . ?
C19 C18 C15 107.9(10) . . ?
C19 C18 C21 108.7(13) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 C26 122.5(10) . . ?
C28 C27 H27 118.8 . . ?
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 . . ?
C39 C38 H38 119.2 . . ?
C37 C38 C39 121.5(10) . . ?
C37 C38 H38 119.2 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C32 C29 C26 112.2(9) . . ?
C32 C29 C30 108.8(10) . . ?
C32 C29 C31 108.8(9) . . ?
C30 C29 C26 108.6(9) . . ?
C31 C29 C26 107.4(10) . . ?
C31 C29 C30 111.2(10) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
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 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C83 C82 H82 118.7 . . ?
C81 C82 C83 122.5(10) . . ?
C81 C82 H82 118.7 . . ?
C52 C51 C48 112.6(9) . . ?
C52 C51 C54 109.0(10) . . ?
C52 C51 C53 107.6(11) . . ?
C54 C51 C48 109.0(9) . . ?
C54 C51 C53 108.4(11) . . ?
C53 C51 C48 110.2(10) . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
C38 C37 C40 120.1(10) . . ?
C36 C37 C38 117.0(10) . . ?
C36 C37 C40 122.9(10) . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C35 C36 H36 118.6 . . ?
C37 C36 C35 122.7(10) . . ?
C37 C36 H36 118.6 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C41 C40 C37 112.2(11) . . ?
C41 C40 C42 103.6(14) . . ?
C43 C40 C37 112.1(11) . . ?
C43 C40 C41 112.5(15) . . ?
C43 C40 C42 107.4(18) . . ?
C42 C40 C37 108.5(12) . . ?
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 . . ?
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 . . ?
C16 C15 C14 117.2(10) . . ?
C16 C15 C18 120.1(9) . . ?
C14 C15 C18 122.7(10) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Pb3 O3 Pb2 97.2(2) . . ?
C67 O3 Pb2 117.4(6) . . ?
C67 O3 Pb3 138.9(6) . . ?
N4 C96 C97 178.9(16) . . ?
N1 C90 C91 175.5(14) . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
N3 C94 C95 176.0(19) . . ?
N6 C100 C101 175(2) . . ?
N5 C98 C99 177.3(17) . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
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 . . ?
C100 C101 H10D 109.5 . . ?
C100 C101 H10E 109.5 . . ?
C100 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
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 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 . . ?
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 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Pb2 O4 Pb4 104.7(2) . . ?
C56 O4 Pb4 144.1(5) . . ?
C56 O4 Pb2 111.0(5) . . ?
O5 C45 C50 118.4(8) . . ?
O5 C45 C46 121.5(8) . . ?
C46 C45 C50 120.1(8) . . ?
C50 C44 C35 115.7(8) . . ?
C50 C44 H44A 108.4 . . ?
C50 C44 H44B 108.4 . . ?
C35 C44 H44A 108.4 . . ?
C35 C44 H44B 108.4 . . ?
H44A C44 H44B 107.4 . . ?
Pb1 O1 Pb2 107.5(3) . . ?
C1 O1 Pb2 122.1(6) . . ?
C1 O1 Pb1 119.1(5) . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C62 C63A H63D 109.5 . . ?
C62 C63A H63E 109.5 . . ?
C62 C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C62 C64A H64D 109.5 . . ?
C62 C64A H64E 109.5 . . ?
C62 C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C62 C65A H65D 109.5 . . ?
C62 C65A H65E 109.5 . . ?
C62 C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?

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
Pb4 O5 C45 C50 -78.8(10) . . . . ?
Pb4 O5 C45 C46 101.9(10) . . . . ?
Pb6 O6 C34 C39 56.8(12) 2_666 . . . ?
Pb6 O6 C34 C39 -132.5(8) . . . . ?
Pb6 O6 C34 C35 -125.4(8) 2_666 . . . ?
Pb6 O6 C34 C35 45.3(12) . . . . ?
Pb6 O7 C23 C24 50.7(13) 2_666 . . . ?
Pb6 O7 C23 C28 -123.8(9) 2_666 . . . ?
Pb1 O8 C12 C17 -91.1(10) . . . . ?
Pb1 O8 C12 C13 85.3(11) . . . . ?
Pb5 O5 C45 C50 73.7(10) . . . . ?
Pb5 O5 C45 C46 -105.6(9) . . . . ?
Pb5 O8 C12 C17 99.8(8) . . . . ?
Pb5 O8 C12 C13 -83.9(9) . . . . ?
Pb5 O7 C23 C24 -105.0(8) . . . . ?
Pb5 O7 C23 C28 80.4(10) . . . . ?
Pb3 O2 C78 C83 54.3(12) . . . . ?
Pb3 O2 C78 C79 -123.2(8) . . . . ?
O6 C34 C39 C33 -7.0(15) . . . . ?
O6 C34 C39 C38 175.7(9) . . . . ?
O6 C34 C35 C36 -177.3(9) . . . . ?
O6 C34 C35 C44 1.7(14) . . . . ?
O8 C12 C17 C11 6.2(13) . . . . ?
O8 C12 C17 C16 -179.0(8) . . . . ?
O8 C12 C13 C22 -4.2(13) . . . . ?
O8 C12 C13 C14 179.5(8) . . . . ?
O2 C78 C79 C88 -0.1(12) . . . . ?
O2 C78 C79 C80 -174.7(8) . . . . ?
O7 C23 C24 C33 2.4(13) . . . . ?
O7 C23 C24 C25 175.8(9) . . . . ?
O7 C23 C28 C22 3.5(13) . . . . ?
O7 C23 C28 C27 -177.2(9) . . . . ?
C34 C39 C38 C37 0.8(15) . . . . ?
C34 C35 C36 C37 2.6(15) . . . . ?
C34 C35 C44 C50 136.4(9) . . . . ?
C56 C61 C60 C59 -5.4(15) . . . . ?
C56 C57 C66 C72 106.1(10) . . . . ?
C56 C57 C58 C59 -0.8(14) . . . . ?
C1 C6 C88 C79 -91.7(12) . . . . ?
C1 C6 C5 C4 2.8(15) . . . . ?
C1 C2 C3 C4 5.5(14) . . . . ?
C11 C17 C16 C15 171.8(9) . . . . ?
C11 C2 C3 C4 -174.4(9) . . . . ?
C33 C39 C38 C37 -176.8(9) . . . . ?
C33 C24 C25 C26 177.3(10) . . . . ?
C39 C34 C35 C36 0.6(14) . . . . ?
C39 C34 C35 C44 179.6(9) . . . . ?
C39 C33 C24 C23 69.3(12) . . . . ?
C39 C33 C24 C25 -103.8(11) . . . . ?
C39 C38 C37 C36 2.2(15) . . . . ?
C39 C38 C37 C40 -176.5(10) . . . . ?
C23 C24 C25 C26 4.2(16) . . . . ?
C23 C28 C27 C26 -1.5(15) . . . . ?
C55 C46 C45 O5 -10.5(15) . . . . ?
C55 C46 C45 C50 170.2(9) . . . . ?
C55 C61 C60 C59 173.8(9) . . . . ?
C12 C17 C16 C15 -3.0(14) . . . . ?
C12 C13 C14 C15 1.8(15) . . . . ?
C83 C78 C79 C88 -177.7(8) . . . . ?
C83 C78 C79 C80 7.6(12) . . . . ?
C6 C1 C2 C11 169.1(9) . . . . ?
C6 C1 C2 C3 -10.8(14) . . . . ?
C6 C1 O1 Pb2 65.8(10) . . . . ?
C6 C1 O1 Pb1 -73.1(10) . . . . ?
C6 C88 C79 C78 141.2(9) . . . . ?
C6 C88 C79 C80 -44.3(12) . . . . ?
C68 C67 C72 C66 -175.3(9) . . . . ?
C68 C67 C72 C71 4.1(14) . . . . ?
C68 C67 O3 Pb2 -98.8(9) . . . . ?
C68 C67 O3 Pb3 45.3(14) . . . . ?
C68 C69 C70 C73 177.6(10) . . . . ?
C68 C69 C70 C71 0.9(15) . . . . ?
C88 C6 C5 C4 -178.4(9) . . . . ?
C88 C79 C80 C81 -176.2(9) . . . . ?
C67 C68 C69 C70 2.7(16) . . . . ?
C67 C68 C77 C83 71.4(12) . . . . ?
C67 C72 C66 C57 -98.8(11) . . . . ?
C67 C72 C71 C70 -0.4(15) . . . . ?
C17 C11 C2 C1 -99.4(11) . . . . ?
C17 C11 C2 C3 80.4(10) . . . . ?
C17 C12 C13 C22 172.1(8) . . . . ?
C17 C12 C13 C14 -4.1(14) . . . . ?
C17 C16 C15 C14 0.8(15) . . . . ?
C17 C16 C15 C18 -177.5(9) . . . . ?
C2 C1 C6 C88 -172.0(9) . . . . ?
C2 C1 C6 C5 6.7(15) . . . . ?
C2 C1 O1 Pb2 -117.4(8) . . . . ?
C2 C1 O1 Pb1 103.6(8) . . . . ?
C2 C11 C17 C12 85.5(10) . . . . ?
C2 C11 C17 C16 -89.3(10) . . . . ?
C2 C3 C4 C7 -179.6(9) . . . . ?
C2 C3 C4 C5 3.6(14) . . . . ?
C47 C46 C45 O5 173.0(9) . . . . ?
C47 C46 C45 C50 -6.3(15) . . . . ?
C47 C48 C49 C50 -3.5(16) . . . . ?
C47 C48 C51 C52 4.6(16) . . . . ?
C47 C48 C51 C54 125.6(12) . . . . ?
C47 C48 C51 C53 -115.6(13) . . . . ?
C46 C55 C61 C56 83.1(10) . . . . ?
C46 C55 C61 C60 -96.1(10) . . . . ?
C46 C47 C48 C49 3.7(16) . . . . ?
C46 C47 C48 C51 -174.8(10) . . . . ?
C78 C83 C77 C68 -111.9(10) . . . . ?
C78 C83 C82 C81 2.5(14) . . . . ?
C78 C79 C80 C81 -1.6(14) . . . . ?
C69 C68 C67 C72 -5.2(14) . . . . ?
C69 C68 C67 O3 172.6(9) . . . . ?
C69 C68 C77 C83 -101.2(11) . . . . ?
C69 C70 C73 C75 51.0(13) . . . . ?
C69 C70 C73 C76 171.5(10) . . . . ?
C69 C70 C73 C74 -68.9(12) . . . . ?
C69 C70 C71 C72 -2.1(15) . . . . ?
C79 C80 C81 C84 173.9(9) . . . . ?
C79 C80 C81 C82 -4.1(14) . . . . ?
C22 C13 C14 C15 -174.5(9) . . . . ?
C22 C28 C27 C26 177.7(9) . . . . ?
C61 C56 C57 C66 172.4(9) . . . . ?
C61 C56 C57 C58 -5.6(14) . . . . ?
C61 C56 O4 Pb4 -92.7(12) . . . . ?
C61 C56 O4 Pb2 93.3(9) . . . . ?
C61 C55 C46 C47 77.7(11) . . . . ?
C61 C55 C46 C45 -98.7(11) . . . . ?
C57 C56 C61 C55 -170.5(8) . . . . ?
C57 C56 C61 C60 8.7(14) . . . . ?
C57 C56 O4 Pb4 89.6(12) . . . . ?
C57 C56 O4 Pb2 -84.3(9) . . . . ?
C35 C34 C39 C33 175.1(9) . . . . ?
C35 C34 C39 C38 -2.2(15) . . . . ?
C3 C4 C7 C9 -119.3(11) . . . . ?
C3 C4 C7 C8 2.1(14) . . . . ?
C3 C4 C7 C10 121.9(11) . . . . ?
C3 C4 C5 C6 -7.8(15) . . . . ?
C13 C12 C17 C11 -170.2(8) . . . . ?
C13 C12 C17 C16 4.6(13) . . . . ?
C13 C22 C28 C23 -99.4(11) . . . . ?
C13 C22 C28 C27 81.4(12) . . . . ?
C13 C14 C15 C16 -0.2(15) . . . . ?
C13 C14 C15 C18 178.1(10) . . . . ?
C72 C67 O3 Pb2 78.9(9) . . . . ?
C72 C67 O3 Pb3 -136.9(8) . . . . ?
C66 C57 C58 C59 -178.9(9) . . . . ?
C66 C72 C71 C70 179.0(9) . . . . ?
C24 C33 C39 C34 -112.0(11) . . . . ?
C24 C33 C39 C38 65.5(11) . . . . ?
C24 C23 C28 C22 -171.0(9) . . . . ?
C24 C23 C28 C27 8.2(14) . . . . ?
C48 C47 C46 C55 -175.4(10) . . . . ?
C48 C47 C46 C45 1.1(16) . . . . ?
C58 C57 C66 C72 -75.8(11) . . . . ?
C58 C59 C60 C61 -0.8(15) . . . . ?
C58 C59 C62 C63 59.2(15) . . . . ?
C58 C59 C62 C64 -56.2(13) . . . . ?
C58 C59 C62 C65 -170.8(12) . . . . ?
C58 C59 C62 C63A 112.0(15) . . . . ?
C58 C59 C62 C64A -6.4(17) . . . . ?
C58 C59 C62 C65A -136.1(14) . . . . ?
C60 C59 C58 C57 3.9(15) . . . . ?
C60 C59 C62 C63 -116.2(13) . . . . ?
C60 C59 C62 C64 128.4(12) . . . . ?
C60 C59 C62 C65 13.8(15) . . . . ?
C60 C59 C62 C63A -63.4(16) . . . . ?
C60 C59 C62 C64A 178.2(14) . . . . ?
C60 C59 C62 C65A 48.5(16) . . . . ?
C73 C70 C71 C72 -178.7(9) . . . . ?
C71 C72 C66 C57 81.9(11) . . . . ?
C71 C70 C73 C75 -132.5(10) . . . . ?
C71 C70 C73 C76 -12.0(15) . . . . ?
C71 C70 C73 C74 107.6(11) . . . . ?
C84 C81 C82 C83 -174.3(9) . . . . ?
C77 C83 C78 O2 -3.4(14) . . . . ?
C77 C83 C78 C79 174.1(8) . . . . ?
C77 C83 C82 C81 -179.7(8) . . . . ?
C77 C68 C67 C72 -177.9(9) . . . . ?
C77 C68 C67 O3 -0.1(14) . . . . ?
C77 C68 C69 C70 175.3(9) . . . . ?
C28 C23 C24 C33 177.1(9) . . . . ?
C28 C23 C24 C25 -9.5(14) . . . . ?
C28 C22 C13 C12 101.4(11) . . . . ?
C28 C22 C13 C14 -82.3(11) . . . . ?
C62 C59 C58 C57 -171.7(9) . . . . ?
C62 C59 C60 C61 174.8(9) . . . . ?
C49 C50 C45 O5 -172.8(9) . . . . ?
C49 C50 C45 C46 6.5(15) . . . . ?
C49 C50 C44 C35 88.1(11) . . . . ?
C49 C48 C51 C52 -173.9(10) . . . . ?
C49 C48 C51 C54 -52.9(14) . . . . ?
C49 C48 C51 C53 65.9(14) . . . . ?
C7 C4 C5 C6 175.4(9) . . . . ?
C80 C81 C82 C83 3.7(14) . . . . ?
C87 C84 C81 C80 58.6(13) . . . . ?
C87 C84 C81 C82 -123.5(11) . . . . ?
C25 C26 C27 C28 -3.7(15) . . . . ?
C25 C26 C29 C32 177.1(10) . . . . ?
C25 C26 C29 C30 56.8(13) . . . . ?
C25 C26 C29 C31 -63.4(13) . . . . ?
C5 C6 C88 C79 89.5(11) . . . . ?
C5 C4 C7 C9 57.4(13) . . . . ?
C5 C4 C7 C8 178.8(10) . . . . ?
C5 C4 C7 C10 -61.4(12) . . . . ?
C27 C26 C25 C24 2.3(16) . . . . ?
C27 C26 C29 C32 -5.4(15) . . . . ?
C27 C26 C29 C30 -125.6(11) . . . . ?
C27 C26 C29 C31 114.1(11) . . . . ?
C38 C37 C36 C35 -4.0(15) . . . . ?
C38 C37 C40 C41 -178.8(13) . . . . ?
C38 C37 C40 C43 -51.1(19) . . . . ?
C38 C37 C40 C42 67.3(17) . . . . ?
C29 C26 C25 C24 180.0(10) . . . . ?
C29 C26 C27 C28 178.7(10) . . . . ?
C86 C84 C81 C80 -179.7(9) . . . . ?
C86 C84 C81 C82 -1.8(14) . . . . ?
C82 C83 C78 O2 174.3(8) . . . . ?
C82 C83 C78 C79 -8.1(13) . . . . ?
C82 C83 C77 C68 70.2(11) . . . . ?
C51 C48 C49 C50 175.0(10) . . . . ?
C36 C35 C44 C50 -44.6(12) . . . . ?
C36 C37 C40 C41 2.5(18) . . . . ?
C36 C37 C40 C43 130.2(17) . . . . ?
C36 C37 C40 C42 -111.3(16) . . . . ?
C85 C84 C81 C80 -62.2(13) . . . . ?
C85 C84 C81 C82 115.7(11) . . . . ?
C40 C37 C36 C35 174.8(10) . . . . ?
C20 C18 C15 C16 173.8(11) . . . . ?
C20 C18 C15 C14 -4.4(16) . . . . ?
O3 C67 C72 C66 6.9(14) . . . . ?
O3 C67 C72 C71 -173.7(9) . . . . ?
C21 C18 C15 C16 52.3(15) . . . . ?
C21 C18 C15 C14 -125.9(12) . . . . ?
C19 C18 C15 C16 -65.8(14) . . . . ?
C19 C18 C15 C14 115.9(12) . . . . ?
O4 C56 C61 C55 11.9(13) . . . . ?
O4 C56 C61 C60 -168.9(8) . . . . ?
O4 C56 C57 C66 -9.9(13) . . . . ?
O4 C56 C57 C58 172.0(8) . . . . ?
C45 C50 C49 C48 -1.5(16) . . . . ?
C45 C50 C44 C35 -89.9(11) . . . . ?
C44 C50 C49 C48 -179.5(10) . . . . ?
C44 C50 C45 O5 5.2(14) . . . . ?
C44 C50 C45 C46 -175.4(9) . . . . ?
C44 C35 C36 C37 -176.4(9) . . . . ?
O1 C1 C6 C88 4.7(15) . . . . ?
O1 C1 C6 C5 -176.6(9) . . . . ?
O1 C1 C2 C11 -7.6(14) . . . . ?
O1 C1 C2 C3 172.6(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 160 electrons were 
found in a volume of 1145Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
3[CH3CN], 0.75[CH3CN] per Unit Cell 
which account for 165 electrons 
per unit cell.
;
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 -0.387 0.000 0.000 932.9 128.2 '6 CH3CN'
2 0.181 0.434 0.205 105.6 15.6 '0.75 CH3CN'
3 -0.181 0.566 0.795 105.6 0.0 '0.75 CH3CN'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
