# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_ZF04
_database_code_depnum_ccdc_archive 'CCDC 1916553'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des Sciences Chimiques de Rennes, Universite de Rennes
France
;
_audit_update_record             
;
2019-05-16 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C14 H30 F6 N2 O Pb Si2'
_chemical_formula_sum            'C14 H30 F6 N2 O Pb Si2'
_chemical_formula_weight         619.77
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.7972(8)
_cell_length_b                   18.9590(14)
_cell_length_c                   13.4726(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.627(4)
_cell_angle_gamma                90
_cell_volume                     2227.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4746
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      27.54
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1200
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    7.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.096
_exptl_absorpt_correction_T_max  0.268

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.1248
_diffrn_reflns_av_uneti/neti     0.1179
_diffrn_reflns_number            16400
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.955
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.982
_reflns_number_total             5021
_reflns_number_gt                3474
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2017)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0810P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5021
_refine_ls_number_parameters     243
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1597
_refine_ls_wR_factor_gt          0.1410
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.694
_refine_diff_density_min         -4.555
_refine_diff_density_rms         0.349

#...............................................................................
# .RES SHELXL file: ZF04.res
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
Pb Pb -3.3944 10.1111 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.34575(4) 0.56392(2) 0.42443(3) 0.01496(14) Uani 1 1 d . . . . .
O1 O 0.5414(8) 0.6295(4) 0.3969(5) 0.0175(16) Uani 1 1 d . . . . .
N1 N 0.2868(9) 0.6927(4) 0.4579(7) 0.0169(18) Uani 1 1 d . . . . .
N2 N 0.2550(10) 0.5569(4) 0.2636(7) 0.019(2) Uani 1 1 d . . . . .
Si1 Si 0.3854(3) 0.55016(15) 0.1792(2) 0.0162(6) Uani 1 1 d . . . . .
Si2 Si 0.0613(3) 0.54102(15) 0.2406(2) 0.0165(6) Uani 1 1 d . . . . .
C1 C 0.5775(12) 0.6859(6) 0.4591(8) 0.019(2) Uani 1 1 d . . . . .
C2 C 0.6599(14) 0.7419(7) 0.4002(11) 0.033(3) Uani 1 1 d . . . . .
C3 C 0.6873(12) 0.6625(6) 0.5518(9) 0.023(3) Uani 1 1 d . . . . .
C4 C 0.4381(12) 0.7239(5) 0.4980(9) 0.020(2) Uani 1 1 d . . . . .
H4A H 0.451034 0.721360 0.572073 0.024 Uiso 1 1 calc R U . . .
H4B H 0.438751 0.774284 0.478932 0.024 Uiso 1 1 calc R U . . .
C5 C 0.2227(13) 0.7241(5) 0.3592(8) 0.020(2) Uani 1 1 d . . . . .
H5A H 0.129455 0.697366 0.332611 0.024 Uiso 1 1 calc R U . . .
H5B H 0.298618 0.717367 0.311919 0.024 Uiso 1 1 calc R U . . .
C6 C 0.1815(16) 0.8021(6) 0.3603(11) 0.038(3) Uani 1 1 d . . . . .
H6A H 0.093890 0.808664 0.397356 0.058 Uiso 1 1 calc R U . . .
H6B H 0.154575 0.818861 0.291434 0.058 Uiso 1 1 calc R U . . .
H6C H 0.269473 0.828900 0.392936 0.058 Uiso 1 1 calc R U . . .
C7 C 0.1746(12) 0.7044(6) 0.5319(9) 0.024(3) Uani 1 1 d . . . . .
H7A H 0.068923 0.697492 0.497633 0.029 Uiso 1 1 calc R U . . .
H7B H 0.183465 0.753585 0.556474 0.029 Uiso 1 1 calc R U . . .
C8 C 0.2028(16) 0.6541(7) 0.6208(10) 0.035(3) Uani 1 1 d . . . . .
H8A H 0.190488 0.605313 0.597033 0.053 Uiso 1 1 calc R U . . .
H8B H 0.128828 0.663818 0.667446 0.053 Uiso 1 1 calc R U . . .
H8C H 0.307159 0.660844 0.655120 0.053 Uiso 1 1 calc R U . . .
C9 C 0.4726(15) 0.6354(6) 0.1483(11) 0.033(3) Uani 1 1 d . . . . .
H9A H 0.391161 0.669214 0.125375 0.049 Uiso 1 1 calc R U . . .
H9B H 0.536983 0.627939 0.095241 0.049 Uiso 1 1 calc R U . . .
H9C H 0.535458 0.653989 0.208090 0.049 Uiso 1 1 calc R U . . .
C10 C 0.5470(12) 0.4915(6) 0.2319(9) 0.025(3) Uani 1 1 d . . . . .
H10A H 0.599544 0.512203 0.293774 0.038 Uiso 1 1 calc R U . . .
H10B H 0.619639 0.486484 0.183130 0.038 Uiso 1 1 calc R U . . .
H10C H 0.506593 0.444980 0.246448 0.038 Uiso 1 1 calc R U . . .
C11 C 0.2969(14) 0.5104(7) 0.0562(9) 0.034(3) Uani 1 1 d . . . . .
H11A H 0.271774 0.460833 0.066427 0.051 Uiso 1 1 calc R U . . .
H11B H 0.369837 0.513630 0.007384 0.051 Uiso 1 1 calc R U . . .
H11C H 0.203143 0.536281 0.031082 0.051 Uiso 1 1 calc R U . . .
C12 C 0.0133(13) 0.4506(5) 0.1906(9) 0.024(3) Uani 1 1 d . . . . .
H12A H 0.033438 0.447831 0.120880 0.035 Uiso 1 1 calc R U . . .
H12B H -0.095243 0.440712 0.193832 0.035 Uiso 1 1 calc R U . . .
H12C H 0.076723 0.415760 0.230876 0.035 Uiso 1 1 calc R U . . .
C13 C -0.0421(13) 0.6074(6) 0.1516(11) 0.031(3) Uani 1 1 d . . . . .
H13A H -0.031601 0.654513 0.181737 0.046 Uiso 1 1 calc R U . . .
H13B H -0.150919 0.594918 0.138029 0.046 Uiso 1 1 calc R U . . .
H13C H 0.002697 0.607345 0.088735 0.046 Uiso 1 1 calc R U . . .
C14 C -0.0210(13) 0.5466(6) 0.3615(9) 0.027(3) Uani 1 1 d . . . . .
H14A H 0.032480 0.513335 0.409756 0.040 Uiso 1 1 calc R U . . .
H14B H -0.130347 0.534860 0.349959 0.040 Uiso 1 1 calc R U . . .
H14C H -0.008087 0.594659 0.388255 0.040 Uiso 1 1 calc R U . . .
F1 F 0.5656(8) 0.7661(4) 0.3224(6) 0.0377(19) Uani 1 1 d . . . . .
F2 F 0.7824(8) 0.7142(4) 0.3629(6) 0.0415(19) Uani 1 1 d . . . . .
F3 F 0.7124(9) 0.7974(4) 0.4556(6) 0.042(2) Uani 1 1 d . . . . .
F4 F 0.8134(8) 0.6304(4) 0.5284(6) 0.041(2) Uani 1 1 d . . . . .
F5 F 0.7309(9) 0.7140(4) 0.6169(6) 0.0359(18) Uani 1 1 d . . . . .
F6 F 0.6133(8) 0.6144(4) 0.6031(5) 0.0301(16) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 2.194(7) . ?
Pb1 N2 2.212(10) . ?
Pb1 N1 2.550(8) . ?
O1 C1 1.370(12) . ?
N1 C4 1.490(13) . ?
N1 C5 1.498(13) . ?
N1 C7 1.509(14) . ?
N2 Si2 1.717(9) . ?
N2 Si1 1.724(9) . ?
Si1 C9 1.859(12) . ?
Si1 C10 1.870(11) . ?
Si1 C11 1.891(12) . ?
Si2 C12 1.870(10) . ?
Si2 C14 1.871(13) . ?
Si2 C13 1.887(12) . ?
C1 C3 1.539(15) . ?
C1 C2 1.559(16) . ?
C1 C4 1.572(15) . ?
C2 F1 1.330(15) . ?
C2 F3 1.337(14) . ?
C2 F2 1.354(15) . ?
C3 F5 1.334(12) . ?
C3 F4 1.339(13) . ?
C3 F6 1.361(14) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.523(14) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.525(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
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 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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 N2 93.3(3) . . ?
O1 Pb1 N1 70.7(3) . . ?
N2 Pb1 N1 100.1(3) . . ?
C1 O1 Pb1 117.6(6) . . ?
C4 N1 C5 112.2(8) . . ?
C4 N1 C7 109.5(9) . . ?
C5 N1 C7 109.1(8) . . ?
C4 N1 Pb1 104.5(6) . . ?
C5 N1 Pb1 106.5(6) . . ?
C7 N1 Pb1 115.0(6) . . ?
Si2 N2 Si1 126.9(6) . . ?
Si2 N2 Pb1 114.0(5) . . ?
Si1 N2 Pb1 117.7(4) . . ?
N2 Si1 C9 114.4(5) . . ?
N2 Si1 C10 109.5(5) . . ?
C9 Si1 C10 106.7(6) . . ?
N2 Si1 C11 112.0(5) . . ?
C9 Si1 C11 106.5(6) . . ?
C10 Si1 C11 107.4(6) . . ?
N2 Si2 C12 113.4(5) . . ?
N2 Si2 C14 108.8(5) . . ?
C12 Si2 C14 105.7(5) . . ?
N2 Si2 C13 112.3(5) . . ?
C12 Si2 C13 108.4(6) . . ?
C14 Si2 C13 107.8(6) . . ?
O1 C1 C3 110.0(9) . . ?
O1 C1 C2 107.9(9) . . ?
C3 C1 C2 108.9(9) . . ?
O1 C1 C4 115.7(9) . . ?
C3 C1 C4 107.1(9) . . ?
C2 C1 C4 107.1(9) . . ?
F1 C2 F3 107.5(10) . . ?
F1 C2 F2 106.5(11) . . ?
F3 C2 F2 106.2(10) . . ?
F1 C2 C1 110.7(10) . . ?
F3 C2 C1 113.7(11) . . ?
F2 C2 C1 111.8(10) . . ?
F5 C3 F4 108.2(9) . . ?
F5 C3 F6 105.8(10) . . ?
F4 C3 F6 106.4(9) . . ?
F5 C3 C1 114.7(9) . . ?
F4 C3 C1 113.0(10) . . ?
F6 C3 C1 108.3(8) . . ?
N1 C4 C1 113.4(8) . . ?
N1 C4 H4A 108.9 . . ?
C1 C4 H4A 108.9 . . ?
N1 C4 H4B 108.9 . . ?
C1 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
N1 C5 C6 116.0(10) . . ?
N1 C5 H5A 108.3 . . ?
C6 C5 H5A 108.3 . . ?
N1 C5 H5B 108.3 . . ?
C6 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 C8 112.0(9) . . ?
N1 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
N1 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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
Si2 N2 Si1 C9 113.7(7) . . . . ?
Pb1 N2 Si1 C9 -80.6(7) . . . . ?
Si2 N2 Si1 C10 -126.7(7) . . . . ?
Pb1 N2 Si1 C10 39.0(6) . . . . ?
Si2 N2 Si1 C11 -7.6(9) . . . . ?
Pb1 N2 Si1 C11 158.0(6) . . . . ?
Si1 N2 Si2 C12 56.5(8) . . . . ?
Pb1 N2 Si2 C12 -109.6(6) . . . . ?
Si1 N2 Si2 C14 173.8(6) . . . . ?
Pb1 N2 Si2 C14 7.7(6) . . . . ?
Si1 N2 Si2 C13 -66.9(8) . . . . ?
Pb1 N2 Si2 C13 127.0(6) . . . . ?
Pb1 O1 C1 C3 87.5(9) . . . . ?
Pb1 O1 C1 C2 -153.8(7) . . . . ?
Pb1 O1 C1 C4 -34.0(11) . . . . ?
O1 C1 C2 F1 64.0(12) . . . . ?
C3 C1 C2 F1 -176.7(10) . . . . ?
C4 C1 C2 F1 -61.2(12) . . . . ?
O1 C1 C2 F3 -174.9(9) . . . . ?
C3 C1 C2 F3 -55.6(13) . . . . ?
C4 C1 C2 F3 60.0(12) . . . . ?
O1 C1 C2 F2 -54.6(13) . . . . ?
C3 C1 C2 F2 64.7(13) . . . . ?
C4 C1 C2 F2 -179.8(10) . . . . ?
O1 C1 C3 F5 179.4(9) . . . . ?
C2 C1 C3 F5 61.4(13) . . . . ?
C4 C1 C3 F5 -54.1(12) . . . . ?
O1 C1 C3 F4 54.8(12) . . . . ?
C2 C1 C3 F4 -63.2(12) . . . . ?
C4 C1 C3 F4 -178.7(9) . . . . ?
O1 C1 C3 F6 -62.8(11) . . . . ?
C2 C1 C3 F6 179.2(9) . . . . ?
C4 C1 C3 F6 63.7(10) . . . . ?
C5 N1 C4 C1 -86.9(11) . . . . ?
C7 N1 C4 C1 151.8(9) . . . . ?
Pb1 N1 C4 C1 28.1(10) . . . . ?
O1 C1 C4 N1 -1.5(13) . . . . ?
C3 C1 C4 N1 -124.5(10) . . . . ?
C2 C1 C4 N1 118.7(10) . . . . ?
C4 N1 C5 C6 -65.1(12) . . . . ?
C7 N1 C5 C6 56.5(13) . . . . ?
Pb1 N1 C5 C6 -178.8(8) . . . . ?
C4 N1 C7 C8 -76.3(12) . . . . ?
C5 N1 C7 C8 160.6(10) . . . . ?
Pb1 N1 C7 C8 41.0(11) . . . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR ZF04                                                   #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_SAA60_4
_database_code_depnum_ccdc_archive 'CCDC 1916555'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des Sciences Chimiques de Rennes, Universite de Rennes
France
;
_audit_update_record             
;
2019-06-07 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 29 janvier 2019                                          #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H50 B F6 N O2 Pb Si4'
_chemical_formula_sum            'C22 H50 B F6 N O2 Pb Si4'
_chemical_formula_weight         804.99
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.0870(13)
_cell_length_b                   9.0118(8)
_cell_length_c                   29.884(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.753(4)
_cell_angle_gamma                90
_cell_volume                     3462.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9878
_cell_measurement_theta_min      2.7602
_cell_measurement_theta_max      27.5298
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1608
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.362
_exptl_absorpt_correction_T_max  0.603

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0427
_diffrn_reflns_av_uneti/neti     0.0369
_diffrn_reflns_number            35240
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.364
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             7951
_reflns_number_gt                6763
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0144P)²+4.9649P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7951
_refine_ls_number_parameters     380
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0750
_refine_ls_wR_factor_gt          0.0722
_refine_ls_goodness_of_fit_ref   1.250
_refine_ls_restrained_S_all      1.250
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.899
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.105

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.61884(2) 0.74223(2) 0.31658(2) 0.01947(5) Uani 0.8153(5) 1 d . . P A 1
Pb2 Pb 0.51923(6) 0.64465(9) 0.39836(2) 0.0248(2) Uani 0.1847(5) 1 d . . P A 2
Si1 Si 0.72379(7) 0.75629(10) 0.49659(4) 0.0238(2) Uani 1 1 d . . . . .
Si2 Si 0.77535(8) 0.42933(10) 0.47036(3) 0.0223(2) Uani 1 1 d . . . . .
Si3 Si 0.87217(17) 0.5343(3) 0.33175(11) 0.0212(5) Uani 0.8153(5) 1 d . . P A 1
Si4 Si 0.94296(8) 0.84067(10) 0.38143(4) 0.0254(2) Uani 1 1 d . . . . .
O1 O 0.68372(18) 0.7093(3) 0.38663(8) 0.0226(5) Uani 1 1 d . . . . .
B2 B 0.7793(3) 0.6689(4) 0.40866(13) 0.0175(7) Uani 1 1 d . . . . .
C3 C 0.7948(3) 0.6336(3) 0.46197(11) 0.0169(6) Uani 1 1 d . . . . .
H3 H 0.870243 0.651780 0.474086 0.020 Uiso 1 1 calc R U . . .
C4 C 0.7148(3) 0.9522(4) 0.47561(14) 0.0338(9) Uani 1 1 d . . . . .
H4A H 0.781984 1.001671 0.485325 0.051 Uiso 1 1 calc R U . . .
H4B H 0.661134 1.004927 0.488234 0.051 Uiso 1 1 calc R U . . .
H4C H 0.696624 0.952721 0.442280 0.051 Uiso 1 1 calc R U . . .
C5 C 0.5862(4) 0.6958(6) 0.4942(2) 0.0326(11) Uani 0.8153(5) 1 d . . P A 1
H5A H 0.547633 0.774736 0.506329 0.049 Uiso 0.8153(5) 1 calc R U P A 1
H5B H 0.585197 0.605745 0.512488 0.049 Uiso 0.8153(5) 1 calc R U P A 1
H5C H 0.553714 0.675279 0.462539 0.049 Uiso 0.8153(5) 1 calc R U P A 1
C6 C 0.7978(4) 0.7621(5) 0.55676(14) 0.0401(10) Uani 1 1 d . . . . .
H6A H 0.872472 0.769129 0.556578 0.060 Uiso 1 1 calc R U . . .
H6B H 0.783831 0.671561 0.572738 0.060 Uiso 1 1 calc R U . . .
H6C H 0.775807 0.848771 0.572372 0.060 Uiso 1 1 calc R U . . .
C7 C 0.6482(3) 0.3638(4) 0.43693(16) 0.0383(10) Uani 1 1 d . . . . .
H7A H 0.647607 0.255139 0.435963 0.057 Uiso 1 1 calc R U . . .
H7B H 0.638970 0.403034 0.405849 0.057 Uiso 1 1 calc R U . . .
H7C H 0.591522 0.399004 0.451464 0.057 Uiso 1 1 calc R U . . .
C8 C 0.7810(4) 0.3792(4) 0.53133(14) 0.0384(10) Uani 1 1 d . . . . .
H8A H 0.722681 0.425819 0.542355 0.058 Uiso 1 1 calc R U . . .
H8B H 0.846696 0.414345 0.549494 0.058 Uiso 1 1 calc R U . . .
H8C H 0.776477 0.271196 0.534185 0.058 Uiso 1 1 calc R U . . .
C9 C 0.8844(3) 0.3249(4) 0.45212(14) 0.0303(9) Uani 1 1 d . . . . .
H9A H 0.950805 0.357287 0.470343 0.045 Uiso 1 1 calc R U . . .
H9B H 0.884146 0.344419 0.419840 0.045 Uiso 1 1 calc R U . . .
H9C H 0.875295 0.218345 0.456637 0.045 Uiso 1 1 calc R U . . .
C10 C 0.8782(3) 0.6549(3) 0.38417(11) 0.0184(6) Uani 1 1 d . . . . .
H10 H 0.929507 0.600779 0.407482 0.022 Uiso 0.8153(5) 1 calc R U P A 1
H10A H 0.939(16) 0.64(2) 0.404(7) 0.022 Uiso 0.1847(5) 1 d . U P A 2
C11A C 0.7574(3) 0.4002(4) 0.32569(15) 0.0383(10) Uani 0.8153(5) 1 d . . P A 1
H11A H 0.692487 0.456643 0.322580 0.058 Uiso 0.8153(5) 1 calc R U P A 1
H11B H 0.755889 0.338270 0.298615 0.058 Uiso 0.8153(5) 1 calc R U P A 1
H11C H 0.765037 0.336852 0.352766 0.058 Uiso 0.8153(5) 1 calc R U P A 1
C11B C 0.7574(3) 0.4002(4) 0.32569(15) 0.0383(10) Uani 0.1847(5) 1 d . . P A 2
H11D H 0.739483 0.376417 0.355278 0.058 Uiso 0.1847(5) 1 calc R U P A 2
H11E H 0.793809 0.315808 0.315136 0.058 Uiso 0.1847(5) 1 calc R U P A 2
H11F H 0.693765 0.420860 0.303571 0.058 Uiso 0.1847(5) 1 calc R U P A 2
C12 C 0.9935(4) 0.4219(6) 0.33755(18) 0.0365(8) Uani 0.8153(5) 1 d . . P A 1
H12A H 1.052957 0.487872 0.337375 0.055 Uiso 0.8153(5) 1 calc R U P A 1
H12B H 0.987535 0.352128 0.312034 0.055 Uiso 0.8153(5) 1 calc R U P A 1
H12C H 1.003821 0.366599 0.366276 0.055 Uiso 0.8153(5) 1 calc R U P A 1
C13 C 0.8594(4) 0.6357(6) 0.27600(16) 0.0365(8) Uani 0.8153(5) 1 d . . P A 1
H13A H 0.801053 0.705475 0.272961 0.055 Uiso 0.8153(5) 1 calc R U P A 1
H13B H 0.846640 0.564117 0.250879 0.055 Uiso 0.8153(5) 1 calc R U P A 1
H13C H 0.923705 0.690263 0.275101 0.055 Uiso 0.8153(5) 1 calc R U P A 1
C14 C 1.0654(4) 0.8258(5) 0.35705(15) 0.0427(11) Uani 1 1 d . . . . .
H14A H 1.048094 0.789430 0.325645 0.064 Uiso 1 1 calc R U . . .
H14B H 1.113571 0.756539 0.375444 0.064 Uiso 1 1 calc R U . . .
H14C H 1.098077 0.923718 0.357394 0.064 Uiso 1 1 calc R U . . .
C15 C 0.8557(4) 0.9809(5) 0.34823(18) 0.0518(13) Uani 1 1 d . . . . .
H15A H 0.793911 0.994307 0.361940 0.078 Uiso 1 1 calc R U . . .
H15B H 0.834590 0.946617 0.316740 0.078 Uiso 1 1 calc R U . . .
H15C H 0.892706 1.075522 0.348535 0.078 Uiso 1 1 calc R U . . .
C16 C 0.9845(3) 0.9137(4) 0.44047(14) 0.0315(9) Uani 1 1 d . . . . .
H16A H 1.019510 1.009429 0.439340 0.047 Uiso 1 1 calc R U . . .
H16B H 1.032493 0.843264 0.458447 0.047 Uiso 1 1 calc R U . . .
H16C H 0.923330 0.926887 0.454630 0.047 Uiso 1 1 calc R U . . .
N21B N 0.4610(3) 0.8635(5) 0.33126(15) 0.0221(9) Uani 0.8153(5) 1 d . . P A 1
C22 C 0.4642(4) 0.8573(6) 0.38098(19) 0.0381(6) Uani 0.8153(5) 1 d . . P A 1
H22A H 0.529395 0.905270 0.396422 0.046 Uiso 0.8153(5) 1 calc R U P A 1
H22B H 0.467583 0.751829 0.390359 0.046 Uiso 0.8153(5) 1 calc R U P A 1
C23 C 0.3729(4) 0.9304(6) 0.3983(2) 0.0381(6) Uani 0.8153(5) 1 d . . P A 1
H23A H 0.368233 1.035205 0.389390 0.057 Uiso 0.8153(5) 1 calc R U P A 1
H23B H 0.384157 0.922920 0.431608 0.057 Uiso 0.8153(5) 1 calc R U P A 1
H23C H 0.308017 0.879800 0.385070 0.057 Uiso 0.8153(5) 1 calc R U P A 1
C24 C 0.4527(4) 1.0180(6) 0.3123(2) 0.0381(6) Uani 0.8153(5) 1 d . . P A 1
H24A H 0.384984 1.060937 0.315805 0.046 Uiso 0.8153(5) 1 calc R U P A 1
H24B H 0.454345 1.013791 0.279354 0.046 Uiso 0.8153(5) 1 calc R U P A 1
C25 C 0.5398(4) 1.1189(6) 0.3357(2) 0.0381(6) Uani 0.8153(5) 1 d . . P A 1
H25A H 0.533167 1.133834 0.367537 0.057 Uiso 0.8153(5) 1 calc R U P A 1
H25B H 0.535212 1.214864 0.320061 0.057 Uiso 0.8153(5) 1 calc R U P A 1
H25C H 0.607171 1.072872 0.334648 0.057 Uiso 0.8153(5) 1 calc R U P A 1
C26A C 0.3781(3) 0.7719(4) 0.30449(17) 0.0401(10) Uani 0.8153(5) 1 d . . P A 1
H26A H 0.364794 0.807392 0.272574 0.048 Uiso 0.8153(5) 1 calc R U P A 1
H26B H 0.313385 0.786292 0.316645 0.048 Uiso 0.8153(5) 1 calc R U P A 1
C26B C 0.3781(3) 0.7719(4) 0.30449(17) 0.0401(10) Uani 0.1847(5) 1 d . . P A 2
H26C H 0.392904 0.817703 0.276268 0.048 Uiso 0.1847(5) 1 calc R U P A 2
H26D H 0.303335 0.786257 0.305085 0.048 Uiso 0.1847(5) 1 calc R U P A 2
C27 C 0.4038(3) 0.6013(4) 0.30487(13) 0.0281(8) Uani 1 1 d . . . . .
O28 O 0.5056(4) 0.5711(6) 0.3243(2) 0.0228(11) Uani 0.8153(5) 1 d . . P A 1
C29 C 0.3843(5) 0.5508(9) 0.2552(3) 0.0442(14) Uani 0.8153(5) 1 d D . P A 1
F30 F 0.4523(3) 0.6152(4) 0.23281(12) 0.0579(6) Uani 0.8153(5) 1 d D . P A 1
F31 F 0.2904(3) 0.5863(4) 0.23197(12) 0.0579(6) Uani 0.8153(5) 1 d D . P A 1
F32 F 0.3930(4) 0.4034(7) 0.24989(17) 0.0579(6) Uani 0.8153(5) 1 d D . P A 1
C33 C 0.3339(5) 0.5133(6) 0.3306(2) 0.0476(18) Uani 0.8153(5) 1 d D . P A 1
F36 F 0.3561(3) 0.3697(4) 0.33426(15) 0.0642(7) Uani 0.8153(5) 1 d D . P A 1
F34 F 0.3387(3) 0.5644(4) 0.37250(15) 0.0642(7) Uani 0.8153(5) 1 d D . P A 1
F35 F 0.2317(3) 0.5236(4) 0.31029(16) 0.0642(7) Uani 0.8153(5) 1 d D . P A 1
C0AA C 0.5986(19) 0.680(3) 0.5188(9) 0.0326(11) Uani 0.1847(5) 1 d . . P A 2
H0AA H 0.610651 0.577540 0.529069 0.049 Uiso 0.1847(5) 1 calc R U P A 2
H0AB H 0.585941 0.741902 0.544313 0.049 Uiso 0.1847(5) 1 calc R U P A 2
H0AC H 0.537986 0.684795 0.494076 0.049 Uiso 0.1847(5) 1 calc R U P A 2
F2 F 0.2899(14) 0.3866(17) 0.3115(7) 0.0642(7) Uani 0.1847(5) 1 d D . P A 2
F3 F 0.2198(13) 0.5906(18) 0.2857(7) 0.0642(7) Uani 0.1847(5) 1 d D . P A 2
F11 F 0.2825(14) 0.5699(19) 0.3555(7) 0.0642(7) Uani 0.1847(5) 1 d D . P A 2
C18 C 0.304(2) 0.536(2) 0.3139(7) 0.0476(18) Uani 0.1847(5) 1 d D . P A 2
C1AA C 0.3583(18) 0.914(3) 0.3602(9) 0.0381(6) Uani 0.1847(5) 1 d . . P A 2
H1AA H 0.304711 0.840508 0.364169 0.046 Uiso 0.1847(5) 1 calc R U P A 2
H1AB H 0.325498 0.988830 0.337666 0.046 Uiso 0.1847(5) 1 calc R U P A 2
C2AA C 0.4007(19) 0.994(3) 0.4077(9) 0.0381(6) Uani 0.1847(5) 1 d . . P A 2
H2AA H 0.342989 1.043136 0.418442 0.057 Uiso 0.1847(5) 1 calc R U P A 2
H2AB H 0.432290 0.920269 0.430074 0.057 Uiso 0.1847(5) 1 calc R U P A 2
H2AC H 0.453047 1.068381 0.403608 0.057 Uiso 0.1847(5) 1 calc R U P A 2
C4AA C 0.5287(18) 0.938(2) 0.3395(9) 0.0381(6) Uani 0.1847(5) 1 d . . P A 2
H4AA H 0.578898 0.879690 0.325556 0.046 Uiso 0.1847(5) 1 calc R U P A 2
H4AB H 0.564323 0.968074 0.370346 0.046 Uiso 0.1847(5) 1 calc R U P A 2
C3AA C 0.498(2) 1.076(3) 0.3110(9) 0.0381(6) Uani 0.1847(5) 1 d . . P A 2
H3AA H 0.457382 1.047099 0.281243 0.057 Uiso 0.1847(5) 1 calc R U P A 2
H3AB H 0.560284 1.129462 0.306704 0.057 Uiso 0.1847(5) 1 calc R U P A 2
H3AC H 0.455206 1.140313 0.326636 0.057 Uiso 0.1847(5) 1 calc R U P A 2
N21A N 0.4404(18) 0.843(3) 0.3437(8) 0.0221(9) Uani 0.1847(5) 1 d . . P A 2
Si0A Si 0.8354(8) 0.5509(15) 0.3310(5) 0.026(2) Uani 0.1847(5) 1 d . . P A 2
C2 C 0.7833(19) 0.670(3) 0.2806(7) 0.0365(8) Uani 0.1847(5) 1 d . . P A 2
H2A H 0.825342 0.760025 0.281576 0.055 Uiso 0.1847(5) 1 calc R U P A 2
H2B H 0.786136 0.614824 0.252567 0.055 Uiso 0.1847(5) 1 calc R U P A 2
H2C H 0.711004 0.696587 0.281284 0.055 Uiso 0.1847(5) 1 calc R U P A 2
C5AA C 0.959(2) 0.462(3) 0.3200(8) 0.0365(8) Uani 0.1847(5) 1 d . . P A 2
H5AA H 1.013337 0.536987 0.321936 0.055 Uiso 0.1847(5) 1 calc R U P A 2
H5AB H 0.980823 0.384396 0.342831 0.055 Uiso 0.1847(5) 1 calc R U P A 2
H5AC H 0.945932 0.417252 0.289540 0.055 Uiso 0.1847(5) 1 calc R U P A 2
O0AA O 0.4802(19) 0.535(3) 0.3318(10) 0.025(5) Uani 0.1847(5) 1 d . . P A 2
F0AA F 0.4987(14) 0.576(2) 0.2438(6) 0.0579(6) Uani 0.1847(5) 1 d D . P A 2
F6 F 0.3341(15) 0.589(2) 0.2185(6) 0.0579(6) Uani 0.1847(5) 1 d D . P A 2
F1AA F 0.416(2) 0.395(3) 0.2581(8) 0.0579(6) Uani 0.1847(5) 1 d D . P A 2
C29B C 0.4057(17) 0.543(4) 0.2543(11) 0.0442(14) Uani 0.1847(5) 1 d D . P A 2



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 2.128(2) . ?
Pb1 O28 2.181(4) . ?
Pb1 N21B 2.448(4) . ?
Pb2 O0AA 2.20(3) . ?
Pb2 O1 2.319(3) . ?
Pb2 N21A 2.51(2) . ?
Si1 C5 1.870(5) . ?
Si1 C4 1.870(4) . ?
Si1 C3 1.875(3) . ?
Si1 C6 1.877(4) . ?
Si1 C0AA 2.00(2) . ?
Si2 C8 1.865(4) . ?
Si2 C7 1.869(4) . ?
Si2 C9 1.873(4) . ?
Si2 C3 1.881(3) . ?
Si3 C12 1.864(6) . ?
Si3 C13 1.880(6) . ?
Si3 C10 1.897(4) . ?
Si3 C11A 1.909(5) . ?
Si4 C15 1.860(4) . ?
Si4 C16 1.867(4) . ?
Si4 C14 1.884(4) . ?
Si4 C10 1.885(3) . ?
Si4 H10A 1.9(2) . ?
O1 B2 1.350(4) . ?
B2 C3 1.600(5) . ?
B2 C10 1.606(5) . ?
C3 H3 1.0000 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
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 Si0A 1.840(15) . ?
C10 H10 1.0000 . ?
C10 H10A 0.9(2) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C11B Si0A 1.688(14) . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N21B C26A 1.475(6) . ?
N21B C22 1.479(7) . ?
N21B C24 1.499(7) . ?
C22 C23 1.537(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.523(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26A C27 1.574(5) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C26B N21A 1.45(3) . ?
C26B C27 1.574(5) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27 O0AA 1.31(3) . ?
C27 O28 1.377(7) . ?
C27 C18 1.49(3) . ?
C27 C33 1.523(7) . ?
C27 C29 1.528(9) . ?
C27 C29B 1.61(4) . ?
C29 F31 1.333(6) . ?
C29 F30 1.341(7) . ?
C29 F32 1.345(7) . ?
C33 F34 1.323(7) . ?
C33 F36 1.326(6) . ?
C33 F35 1.366(7) . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
F2 C18 1.363(15) . ?
F3 C18 1.350(15) . ?
F11 C18 1.361(15) . ?
C1AA N21A 1.42(3) . ?
C1AA C2AA 1.59(3) . ?
C1AA H1AA 0.9900 . ?
C1AA H1AB 0.9900 . ?
C2AA H2AA 0.9800 . ?
C2AA H2AB 0.9800 . ?
C2AA H2AC 0.9800 . ?
C4AA N21A 1.46(3) . ?
C4AA C3AA 1.52(3) . ?
C4AA H4AA 0.9900 . ?
C4AA H4AB 0.9900 . ?
C3AA H3AA 0.9800 . ?
C3AA H3AB 0.9800 . ?
C3AA H3AC 0.9800 . ?
Si0A C2 1.87(3) . ?
Si0A C5AA 1.89(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C5AA H5AA 0.9800 . ?
C5AA H5AB 0.9800 . ?
C5AA H5AC 0.9800 . ?
F0AA C29B 1.345(16) . ?
F6 C29B 1.348(15) . ?
F1AA C29B 1.341(15) . ?

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 O28 87.25(19) . . ?
O1 Pb1 N21B 94.65(12) . . ?
O28 Pb1 N21B 71.6(2) . . ?
O0AA Pb2 O1 92.4(5) . . ?
O0AA Pb2 N21A 74.5(9) . . ?
O1 Pb2 N21A 90.2(5) . . ?
C5 Si1 C4 105.2(2) . . ?
C5 Si1 C3 112.32(19) . . ?
C4 Si1 C3 112.24(16) . . ?
C5 Si1 C6 111.5(2) . . ?
C4 Si1 C6 106.47(19) . . ?
C3 Si1 C6 108.95(17) . . ?
C4 Si1 C0AA 115.5(7) . . ?
C3 Si1 C0AA 120.2(7) . . ?
C6 Si1 C0AA 90.0(8) . . ?
C8 Si2 C7 108.3(2) . . ?
C8 Si2 C9 105.62(18) . . ?
C7 Si2 C9 109.65(19) . . ?
C8 Si2 C3 112.66(17) . . ?
C7 Si2 C3 111.51(18) . . ?
C9 Si2 C3 108.88(15) . . ?
C12 Si3 C13 106.3(3) . . ?
C12 Si3 C10 109.4(2) . . ?
C13 Si3 C10 115.9(2) . . ?
C12 Si3 C11A 107.8(3) . . ?
C13 Si3 C11A 106.6(3) . . ?
C10 Si3 C11A 110.6(2) . . ?
C15 Si4 C16 107.8(2) . . ?
C15 Si4 C14 108.9(2) . . ?
C16 Si4 C14 105.8(2) . . ?
C15 Si4 C10 112.96(18) . . ?
C16 Si4 C10 109.04(16) . . ?
C14 Si4 C10 112.05(18) . . ?
C15 Si4 H10A 140(6) . . ?
C16 Si4 H10A 91(6) . . ?
C14 Si4 H10A 99(6) . . ?
C10 Si4 H10A 27(6) . . ?
B2 O1 Pb1 132.9(2) . . ?
B2 O1 Pb2 131.3(2) . . ?
O1 B2 C3 118.2(3) . . ?
O1 B2 C10 123.4(3) . . ?
C3 B2 C10 118.4(3) . . ?
B2 C3 Si1 116.6(2) . . ?
B2 C3 Si2 109.4(2) . . ?
Si1 C3 Si2 114.23(16) . . ?
B2 C3 H3 105.1 . . ?
Si1 C3 H3 105.1 . . ?
Si2 C3 H3 105.1 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
B2 C10 Si0A 107.0(4) . . ?
B2 C10 Si4 110.9(2) . . ?
Si0A C10 Si4 118.8(5) . . ?
B2 C10 Si3 120.6(2) . . ?
Si4 C10 Si3 115.02(19) . . ?
B2 C10 H10 102.4 . . ?
Si4 C10 H10 102.4 . . ?
Si3 C10 H10 102.4 . . ?
B2 C10 H10A 113(10) . . ?
Si0A C10 H10A 125(10) . . ?
Si4 C10 H10A 80(10) . . ?
Si3 C11A H11A 109.5 . . ?
Si3 C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
Si3 C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
Si0A C11B H11D 109.5 . . ?
Si0A C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
Si0A C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si4 C14 H14A 109.5 . . ?
Si4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si4 C15 H15A 109.5 . . ?
Si4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si4 C16 H16A 109.5 . . ?
Si4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C26A N21B C22 113.8(4) . . ?
C26A N21B C24 108.7(4) . . ?
C22 N21B C24 113.6(4) . . ?
C26A N21B Pb1 102.3(3) . . ?
C22 N21B Pb1 107.2(3) . . ?
C24 N21B Pb1 110.6(3) . . ?
N21B C22 C23 116.4(5) . . ?
N21B C22 H22A 108.2 . . ?
C23 C22 H22A 108.2 . . ?
N21B C22 H22B 108.2 . . ?
C23 C22 H22B 108.2 . . ?
H22A C22 H22B 107.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N21B C24 C25 112.7(4) . . ?
N21B C24 H24A 109.1 . . ?
C25 C24 H24A 109.1 . . ?
N21B C24 H24B 109.1 . . ?
C25 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N21B C26A C27 114.1(3) . . ?
N21B C26A H26A 108.7 . . ?
C27 C26A H26A 108.7 . . ?
N21B C26A H26B 108.7 . . ?
C27 C26A H26B 108.7 . . ?
H26A C26A H26B 107.6 . . ?
N21A C26B C27 109.7(10) . . ?
N21A C26B H26C 109.7 . . ?
C27 C26B H26C 109.7 . . ?
N21A C26B H26D 109.7 . . ?
C27 C26B H26D 109.7 . . ?
H26C C26B H26D 108.2 . . ?
O0AA C27 C18 107.6(12) . . ?
O28 C27 C33 108.0(4) . . ?
O28 C27 C29 108.9(4) . . ?
C33 C27 C29 109.2(4) . . ?
O28 C27 C26A 112.6(4) . . ?
C33 C27 C26A 111.4(4) . . ?
C29 C27 C26A 106.7(4) . . ?
O0AA C27 C26B 126.2(12) . . ?
C18 C27 C26B 101.1(8) . . ?
O0AA C27 C29B 106.5(15) . . ?
C18 C27 C29B 102.0(12) . . ?
C26B C27 C29B 110.8(10) . . ?
C27 O28 Pb1 116.1(4) . . ?
F31 C29 F30 105.6(5) . . ?
F31 C29 F32 105.4(6) . . ?
F30 C29 F32 106.8(7) . . ?
F31 C29 C27 113.9(6) . . ?
F30 C29 C27 110.5(5) . . ?
F32 C29 C27 113.9(5) . . ?
F34 C33 F36 106.9(5) . . ?
F34 C33 F35 105.5(5) . . ?
F36 C33 F35 106.5(5) . . ?
F34 C33 C27 111.7(4) . . ?
F36 C33 C27 114.0(4) . . ?
F35 C33 C27 111.7(5) . . ?
Si1 C0AA H0AA 109.5 . . ?
Si1 C0AA H0AB 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
Si1 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
F3 C18 F11 102(2) . . ?
F3 C18 F2 104(2) . . ?
F11 C18 F2 102.5(18) . . ?
F3 C18 C27 112.7(16) . . ?
F11 C18 C27 114.6(16) . . ?
F2 C18 C27 119.7(17) . . ?
N21A C1AA C2AA 111(2) . . ?
N21A C1AA H1AA 109.5 . . ?
C2AA C1AA H1AA 109.5 . . ?
N21A C1AA H1AB 109.5 . . ?
C2AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AB 108.1 . . ?
C1AA C2AA H2AA 109.5 . . ?
C1AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
C1AA C2AA H2AC 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
N21A C4AA C3AA 113(2) . . ?
N21A C4AA H4AA 108.9 . . ?
C3AA C4AA H4AA 108.9 . . ?
N21A C4AA H4AB 108.9 . . ?
C3AA C4AA H4AB 108.9 . . ?
H4AA C4AA H4AB 107.7 . . ?
C4AA C3AA H3AA 109.5 . . ?
C4AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
C4AA C3AA H3AC 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
C1AA N21A C26B 97.7(18) . . ?
C1AA N21A C4AA 115(2) . . ?
C26B N21A C4AA 121.5(18) . . ?
C1AA N21A Pb2 110.2(15) . . ?
C26B N21A Pb2 108.5(13) . . ?
C4AA N21A Pb2 103.7(16) . . ?
C11B Si0A C10 124.9(8) . . ?
C11B Si0A C2 105.2(11) . . ?
C10 Si0A C2 114.2(10) . . ?
C11B Si0A C5AA 99.3(10) . . ?
C10 Si0A C5AA 103.6(10) . . ?
C2 Si0A C5AA 107.4(12) . . ?
Si0A C2 H2A 109.5 . . ?
Si0A C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si0A C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si0A C5AA H5AA 109.5 . . ?
Si0A C5AA H5AB 109.5 . . ?
H5AA C5AA H5AB 109.5 . . ?
Si0A C5AA H5AC 109.5 . . ?
H5AA C5AA H5AC 109.5 . . ?
H5AB C5AA H5AC 109.5 . . ?
C27 O0AA Pb2 111.9(16) . . ?
F1AA C29B F0AA 99(2) . . ?
F1AA C29B F6 114(3) . . ?
F0AA C29B F6 106(2) . . ?
F1AA C29B C27 105(2) . . ?
F0AA C29B C27 109(2) . . ?
F6 C29B C27 121(2) . . ?

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 B2 C3 -171.6(2) . . . . ?
Pb2 O1 B2 C3 -31.6(4) . . . . ?
Pb1 O1 B2 C10 8.6(5) . . . . ?
Pb2 O1 B2 C10 148.6(2) . . . . ?
O1 B2 C3 Si1 -39.1(4) . . . . ?
C10 B2 C3 Si1 140.7(2) . . . . ?
O1 B2 C3 Si2 92.5(3) . . . . ?
C10 B2 C3 Si2 -87.7(3) . . . . ?
C5 Si1 C3 B2 83.6(3) . . . . ?
C4 Si1 C3 B2 -34.8(3) . . . . ?
C6 Si1 C3 B2 -152.4(3) . . . . ?
C0AA Si1 C3 B2 106.1(9) . . . . ?
C5 Si1 C3 Si2 -45.7(3) . . . . ?
C4 Si1 C3 Si2 -164.04(19) . . . . ?
C6 Si1 C3 Si2 78.3(2) . . . . ?
C0AA Si1 C3 Si2 -23.2(9) . . . . ?
C8 Si2 C3 B2 -175.2(2) . . . . ?
C7 Si2 C3 B2 -53.2(3) . . . . ?
C9 Si2 C3 B2 67.9(3) . . . . ?
C8 Si2 C3 Si1 -42.4(3) . . . . ?
C7 Si2 C3 Si1 79.6(2) . . . . ?
C9 Si2 C3 Si1 -159.25(19) . . . . ?
O1 B2 C10 Si0A -46.5(6) . . . . ?
C3 B2 C10 Si0A 133.7(5) . . . . ?
O1 B2 C10 Si4 84.5(3) . . . . ?
C3 B2 C10 Si4 -95.3(3) . . . . ?
O1 B2 C10 Si3 -54.2(4) . . . . ?
C3 B2 C10 Si3 126.0(3) . . . . ?
C15 Si4 C10 B2 -61.1(3) . . . . ?
C16 Si4 C10 B2 58.8(3) . . . . ?
C14 Si4 C10 B2 175.5(3) . . . . ?
C15 Si4 C10 Si0A 63.5(4) . . . . ?
C16 Si4 C10 Si0A -176.7(4) . . . . ?
C14 Si4 C10 Si0A -59.9(4) . . . . ?
C15 Si4 C10 Si3 80.2(3) . . . . ?
C16 Si4 C10 Si3 -160.0(2) . . . . ?
C14 Si4 C10 Si3 -43.3(3) . . . . ?
C12 Si3 C10 B2 -135.2(3) . . . . ?
C13 Si3 C10 B2 104.8(3) . . . . ?
C11A Si3 C10 B2 -16.6(3) . . . . ?
C12 Si3 C10 Si4 87.6(3) . . . . ?
C13 Si3 C10 Si4 -32.4(3) . . . . ?
C11A Si3 C10 Si4 -153.8(2) . . . . ?
C26A N21B C22 C23 -68.8(6) . . . . ?
C24 N21B C22 C23 56.3(6) . . . . ?
Pb1 N21B C22 C23 178.8(4) . . . . ?
C26A N21B C24 C25 -176.1(4) . . . . ?
C22 N21B C24 C25 56.1(6) . . . . ?
Pb1 N21B C24 C25 -64.6(5) . . . . ?
C22 N21B C26A C27 -77.9(5) . . . . ?
C24 N21B C26A C27 154.4(4) . . . . ?
Pb1 N21B C26A C27 37.4(4) . . . . ?
N21B C26A C27 O28 -9.5(6) . . . . ?
N21B C26A C27 C33 112.0(5) . . . . ?
N21B C26A C27 C29 -128.9(4) . . . . ?
N21A C26B C27 O0AA -10.1(16) . . . . ?
N21A C26B C27 C18 111.6(12) . . . . ?
N21A C26B C27 C29B -140.9(12) . . . . ?
C33 C27 O28 Pb1 -154.2(4) . . . . ?
C29 C27 O28 Pb1 87.2(5) . . . . ?
C26A C27 O28 Pb1 -30.8(6) . . . . ?
O28 C27 C29 F31 -174.6(5) . . . . ?
C33 C27 C29 F31 67.7(6) . . . . ?
C26A C27 C29 F31 -52.8(6) . . . . ?
O28 C27 C29 F30 -55.8(6) . . . . ?
C33 C27 C29 F30 -173.6(5) . . . . ?
C26A C27 C29 F30 65.9(5) . . . . ?
O28 C27 C29 F32 64.4(6) . . . . ?
C33 C27 C29 F32 -53.3(6) . . . . ?
C26A C27 C29 F32 -173.8(5) . . . . ?
O28 C27 C33 F34 69.1(6) . . . . ?
C29 C27 C33 F34 -172.6(5) . . . . ?
C26A C27 C33 F34 -55.1(6) . . . . ?
O28 C27 C33 F36 -52.2(6) . . . . ?
C29 C27 C33 F36 66.1(6) . . . . ?
C26A C27 C33 F36 -176.4(5) . . . . ?
O28 C27 C33 F35 -173.0(5) . . . . ?
C29 C27 C33 F35 -54.8(5) . . . . ?
C26A C27 C33 F35 62.8(5) . . . . ?
O0AA C27 C18 F3 -176.1(18) . . . . ?
C26B C27 C18 F3 50.0(15) . . . . ?
C29B C27 C18 F3 -64.3(17) . . . . ?
O0AA C27 C18 F11 68(2) . . . . ?
C26B C27 C18 F11 -65.4(16) . . . . ?
C29B C27 C18 F11 -179.7(17) . . . . ?
O0AA C27 C18 F2 -54(2) . . . . ?
C26B C27 C18 F2 172.2(17) . . . . ?
C29B C27 C18 F2 58(2) . . . . ?
C2AA C1AA N21A C26B 174.9(18) . . . . ?
C2AA C1AA N21A C4AA -55(3) . . . . ?
C2AA C1AA N21A Pb2 62(2) . . . . ?
C27 C26B N21A C1AA -127.9(14) . . . . ?
C27 C26B N21A C4AA 106(2) . . . . ?
C27 C26B N21A Pb2 -13.5(11) . . . . ?
C3AA C4AA N21A C1AA -54(3) . . . . ?
C3AA C4AA N21A C26B 63(3) . . . . ?
C3AA C4AA N21A Pb2 -174.6(16) . . . . ?
B2 C10 Si0A C11B -41.7(8) . . . . ?
Si4 C10 Si0A C11B -168.2(5) . . . . ?
B2 C10 Si0A C2 89.9(10) . . . . ?
Si4 C10 Si0A C2 -36.6(10) . . . . ?
B2 C10 Si0A C5AA -153.6(9) . . . . ?
Si4 C10 Si0A C5AA 79.9(10) . . . . ?
C18 C27 O0AA Pb2 -87.7(12) . . . . ?
C26B C27 O0AA Pb2 31.1(16) . . . . ?
C29B C27 O0AA Pb2 163.6(12) . . . . ?
O0AA C27 C29B F1AA 46.7(19) . . . . ?
C18 C27 C29B F1AA -65.9(17) . . . . ?
C26B C27 C29B F1AA -172.8(13) . . . . ?
O0AA C27 C29B F0AA -59(2) . . . . ?
C18 C27 C29B F0AA -171.7(17) . . . . ?
C26B C27 C29B F0AA 81.4(17) . . . . ?
O0AA C27 C29B F6 178(2) . . . . ?
C18 C27 C29B F6 66(2) . . . . ?
C26B C27 C29B F6 -41(2) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


####################################################################### 
# 
# 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_SAA68
_database_code_depnum_ccdc_archive 'CCDC 1916554'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des Sciences Chimiques de Rennes, Universite de Rennes
France
;
_audit_update_record             
;
2019-05-16 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H24 F12 N2 O2 Pb'
_chemical_formula_sum            'C16 H24 F12 N2 O2 Pb'
_chemical_formula_weight         711.56
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.312(2)
_cell_length_b                   10.3487(10)
_cell_length_c                   12.5829(15)
_cell_angle_alpha                90
_cell_angle_beta                 95.768(5)
_cell_angle_gamma                90
_cell_volume                     2243.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9362
_cell_measurement_theta_min      3.0772
_cell_measurement_theta_max      27.4709
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.107
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1360
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    7.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.371
_exptl_absorpt_correction_T_max  0.632

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0606
_diffrn_reflns_av_uneti/neti     0.0380
_diffrn_reflns_number            31556
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.077
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             5119
_reflns_number_gt                4296
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+12.4350P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5119
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0682
_refine_ls_wR_factor_gt          0.0642
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_restrained_S_all      1.143
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.520
_refine_diff_density_min         -1.857
_refine_diff_density_rms         0.151

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_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 0.26099(2) 0.39037(2) 0.62494(2) 0.01722(6) Uani 1 1 d . . . . .
O1 O 0.1710(2) 0.2816(3) 0.5290(3) 0.0212(8) Uani 1 1 d . . . . .
C2 C 0.1710(3) 0.1507(5) 0.5358(4) 0.0192(10) Uani 1 1 d . . . . .
C3 C 0.1218(5) 0.0982(6) 0.4378(5) 0.0447(18) Uani 1 1 d . . . . .
F4A F 0.1309(6) 0.1493(12) 0.3477(9) 0.053(3) Uani 0.5 1 d . . P A 1
F5A F 0.0387(10) 0.144(2) 0.4499(12) 0.053(3) Uani 0.5 1 d . . P A 1
F6A F 0.1169(2) -0.0309(4) 0.4356(3) 0.0474(10) Uani 0.5 1 d . . P A 1
F4B F 0.1738(6) 0.1165(13) 0.3516(9) 0.053(3) Uani 0.5 1 d . . P A 2
F5B F 0.0599(10) 0.141(2) 0.4104(12) 0.053(3) Uani 0.5 1 d . . P A 2
F6B F 0.1169(2) -0.0309(4) 0.4356(3) 0.0474(10) Uani 0.5 1 d . . P A 2
C7 C 0.1340(4) 0.1096(6) 0.6363(5) 0.0319(13) Uani 1 1 d . . . . .
F8 F 0.0648(3) 0.1569(5) 0.6433(5) 0.0820(18) Uani 1 1 d . . . . .
F9 F 0.1287(2) -0.0185(4) 0.6485(3) 0.0444(10) Uani 1 1 d . . . . .
F10 F 0.1803(3) 0.1520(4) 0.7239(3) 0.0660(14) Uani 1 1 d . . . . .
C11 C 0.2531(4) 0.0859(6) 0.5404(8) 0.057(2) Uani 1 1 d . . . . .
H11A H 0.257489 0.021156 0.598603 0.069 Uiso 1 1 calc R U . . .
H11B H 0.257105 0.039298 0.472484 0.069 Uiso 1 1 calc R U . . .
N12 N 0.3184(2) 0.1758(4) 0.5578(3) 0.0196(9) Uani 1 1 d . . . . .
C13 C 0.3547(3) 0.1993(5) 0.4582(4) 0.0233(11) Uani 1 1 d . . . . .
H13A H 0.392491 0.270814 0.471067 0.028 Uiso 1 1 calc R U . . .
H13B H 0.313898 0.228542 0.402691 0.028 Uiso 1 1 calc R U . . .
C14 C 0.3964(4) 0.0840(6) 0.4147(5) 0.0363(15) Uani 1 1 d . . . . .
H14A H 0.435619 0.051587 0.469750 0.054 Uiso 1 1 calc R U . . .
H14B H 0.421573 0.110840 0.351916 0.054 Uiso 1 1 calc R U . . .
H14C H 0.358652 0.015538 0.394334 0.054 Uiso 1 1 calc R U . . .
C15 C 0.3748(4) 0.1288(6) 0.6456(4) 0.0369(16) Uani 1 1 d . . . . .
H15A H 0.390927 0.039937 0.628928 0.044 Uiso 1 1 calc R U . . .
H15B H 0.348981 0.125144 0.712303 0.044 Uiso 1 1 calc R U . . .
C16 C 0.4466(4) 0.2137(8) 0.6640(6) 0.056(2) Uani 1 1 d . . . . .
H16A H 0.478341 0.203341 0.604316 0.084 Uiso 1 1 calc R U . . .
H16B H 0.476883 0.188209 0.730671 0.084 Uiso 1 1 calc R U . . .
H16C H 0.430807 0.304297 0.668788 0.084 Uiso 1 1 calc R U . . .
O21 O 0.3197(2) 0.4750(3) 0.4929(3) 0.0194(7) Uani 1 1 d . . . . .
C22 C 0.3228(3) 0.6066(5) 0.4891(4) 0.0188(10) Uani 1 1 d . . . . .
C23 C 0.3938(3) 0.6528(5) 0.5638(5) 0.0258(12) Uani 1 1 d . . . . .
F24 F 0.3861(2) 0.6141(4) 0.6641(3) 0.0368(8) Uani 1 1 d . . . . .
F25 F 0.46120(18) 0.6078(4) 0.5384(3) 0.0395(9) Uani 1 1 d . . . . .
F26 F 0.4009(2) 0.7826(3) 0.5691(3) 0.0395(9) Uani 1 1 d . . . . .
C27 C 0.3347(3) 0.6464(5) 0.3738(5) 0.0281(13) Uani 1 1 d . . . . .
F28 F 0.3965(2) 0.5908(4) 0.3380(3) 0.0391(9) Uani 1 1 d . . . . .
F29 F 0.3431(3) 0.7736(3) 0.3629(3) 0.0469(10) Uani 1 1 d . . . . .
F30 F 0.2734(2) 0.6120(4) 0.3056(3) 0.0385(8) Uani 1 1 d . . . . .
C31 C 0.2498(3) 0.6787(5) 0.5258(4) 0.0214(11) Uani 1 1 d . . . . .
H31A H 0.265445 0.727251 0.592269 0.026 Uiso 1 1 calc R U . . .
H31B H 0.230451 0.741706 0.470192 0.026 Uiso 1 1 calc R U . . .
N32 N 0.1864(2) 0.5883(4) 0.5450(3) 0.0163(9) Uani 1 1 d . . . . .
C33 C 0.1393(3) 0.6466(5) 0.6252(4) 0.0243(12) Uani 1 1 d . . . . .
H33A H 0.119676 0.731716 0.598518 0.029 Uiso 1 1 calc R U . . .
H33B H 0.173105 0.661451 0.692278 0.029 Uiso 1 1 calc R U . . .
C34 C 0.0712(3) 0.5640(6) 0.6492(4) 0.0293(13) Uani 1 1 d . . . . .
H34A H 0.030902 0.567364 0.588709 0.044 Uiso 1 1 calc R U . . .
H34B H 0.050124 0.596487 0.713471 0.044 Uiso 1 1 calc R U . . .
H34C H 0.088463 0.474451 0.660915 0.044 Uiso 1 1 calc R U . . .
C35 C 0.1392(3) 0.5488(5) 0.4444(4) 0.0189(10) Uani 1 1 d . . . . .
H35A H 0.102686 0.480235 0.461906 0.023 Uiso 1 1 calc R U . . .
H35B H 0.174460 0.510791 0.395620 0.023 Uiso 1 1 calc R U . . .
C36 C 0.0927(3) 0.6566(6) 0.3852(5) 0.0291(13) Uani 1 1 d . . . . .
H36A H 0.057529 0.695537 0.432465 0.044 Uiso 1 1 calc R U . . .
H36B H 0.062407 0.620804 0.321995 0.044 Uiso 1 1 calc R U . . .
H36C H 0.128317 0.722682 0.362962 0.044 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 2.185(3) . ?
Pb1 O21 2.214(3) . ?
Pb1 N32 2.572(4) . ?
Pb1 N12 2.608(4) . ?
O1 C2 1.357(6) . ?
C2 C3 1.527(8) . ?
C2 C7 1.533(8) . ?
C2 C11 1.567(8) . ?
C3 F5B 1.18(2) . ?
C3 F4A 1.274(13) . ?
C3 F6B 1.339(7) . ?
C3 F6A 1.339(7) . ?
C3 F4B 1.489(14) . ?
C3 F5A 1.537(18) . ?
C7 F8 1.306(7) . ?
C7 F9 1.339(7) . ?
C7 F10 1.368(7) . ?
C11 N12 1.464(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
N12 C13 1.477(6) . ?
N12 C15 1.481(7) . ?
C13 C14 1.524(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.521(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O21 C22 1.364(6) . ?
C22 C27 1.541(7) . ?
C22 C23 1.546(7) . ?
C22 C31 1.577(7) . ?
C23 F25 1.325(6) . ?
C23 F24 1.344(6) . ?
C23 F26 1.349(6) . ?
C27 F28 1.333(7) . ?
C27 F29 1.333(6) . ?
C27 F30 1.344(6) . ?
C31 N32 1.480(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
N32 C33 1.488(6) . ?
N32 C35 1.492(6) . ?
C33 C34 1.511(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.525(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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 O21 98.34(13) . . ?
O1 Pb1 N32 83.81(12) . . ?
O21 Pb1 N32 68.99(13) . . ?
O1 Pb1 N12 69.90(13) . . ?
O21 Pb1 N12 82.82(13) . . ?
N32 Pb1 N12 138.08(13) . . ?
C2 O1 Pb1 118.9(3) . . ?
O1 C2 C3 107.9(4) . . ?
O1 C2 C7 109.4(4) . . ?
C3 C2 C7 108.8(5) . . ?
O1 C2 C11 115.1(4) . . ?
C3 C2 C11 107.9(6) . . ?
C7 C2 C11 107.6(5) . . ?
F5B C3 F6B 108.5(11) . . ?
F4A C3 F6A 114.2(8) . . ?
F5B C3 F4B 109.7(10) . . ?
F6B C3 F4B 98.9(7) . . ?
F5B C3 C2 121.2(10) . . ?
F4A C3 C2 117.5(7) . . ?
F6B C3 C2 113.6(5) . . ?
F6A C3 C2 113.6(5) . . ?
F4B C3 C2 102.4(6) . . ?
F4A C3 F5A 99.3(9) . . ?
F6A C3 F5A 104.5(9) . . ?
C2 C3 F5A 105.2(8) . . ?
F8 C7 F9 106.8(5) . . ?
F8 C7 F10 107.0(6) . . ?
F9 C7 F10 105.5(5) . . ?
F8 C7 C2 114.4(5) . . ?
F9 C7 C2 114.2(5) . . ?
F10 C7 C2 108.4(5) . . ?
N12 C11 C2 114.7(5) . . ?
N12 C11 H11A 108.6 . . ?
C2 C11 H11A 108.6 . . ?
N12 C11 H11B 108.6 . . ?
C2 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C11 N12 C13 111.5(5) . . ?
C11 N12 C15 110.1(5) . . ?
C13 N12 C15 112.5(4) . . ?
C11 N12 Pb1 106.0(3) . . ?
C13 N12 Pb1 110.0(3) . . ?
C15 N12 Pb1 106.4(3) . . ?
N12 C13 C14 115.7(4) . . ?
N12 C13 H13A 108.4 . . ?
C14 C13 H13A 108.4 . . ?
N12 C13 H13B 108.4 . . ?
C14 C13 H13B 108.4 . . ?
H13A C13 H13B 107.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N12 C15 C16 113.0(5) . . ?
N12 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
N12 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 O21 Pb1 116.4(3) . . ?
O21 C22 C27 108.0(4) . . ?
O21 C22 C23 108.6(4) . . ?
C27 C22 C23 108.5(4) . . ?
O21 C22 C31 115.2(4) . . ?
C27 C22 C31 109.7(4) . . ?
C23 C22 C31 106.7(4) . . ?
F25 C23 F24 107.0(5) . . ?
F25 C23 F26 106.5(4) . . ?
F24 C23 F26 105.5(4) . . ?
F25 C23 C22 114.2(4) . . ?
F24 C23 C22 109.4(4) . . ?
F26 C23 C22 113.6(5) . . ?
F28 C27 F29 106.9(5) . . ?
F28 C27 F30 106.2(4) . . ?
F29 C27 F30 106.5(5) . . ?
F28 C27 C22 113.0(5) . . ?
F29 C27 C22 112.8(4) . . ?
F30 C27 C22 111.0(4) . . ?
N32 C31 C22 112.2(4) . . ?
N32 C31 H31A 109.2 . . ?
C22 C31 H31A 109.2 . . ?
N32 C31 H31B 109.2 . . ?
C22 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 N32 C33 108.7(4) . . ?
C31 N32 C35 112.8(4) . . ?
C33 N32 C35 113.3(4) . . ?
C31 N32 Pb1 102.5(3) . . ?
C33 N32 Pb1 110.2(3) . . ?
C35 N32 Pb1 108.9(3) . . ?
N32 C33 C34 113.4(4) . . ?
N32 C33 H33A 108.9 . . ?
C34 C33 H33A 108.9 . . ?
N32 C33 H33B 108.9 . . ?
C34 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N32 C35 C36 115.6(4) . . ?
N32 C35 H35A 108.4 . . ?
C36 C35 H35A 108.4 . . ?
N32 C35 H35B 108.4 . . ?
C36 C35 H35B 108.4 . . ?
H35A C35 H35B 107.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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 C2 C3 -161.5(4) . . . . ?
Pb1 O1 C2 C7 80.3(5) . . . . ?
Pb1 O1 C2 C11 -41.0(6) . . . . ?
O1 C2 C3 F5B -47.6(13) . . . . ?
C7 C2 C3 F5B 71.0(13) . . . . ?
C11 C2 C3 F5B -172.5(12) . . . . ?
O1 C2 C3 F4A 43.4(10) . . . . ?
C7 C2 C3 F4A 162.0(8) . . . . ?
C11 C2 C3 F4A -81.5(10) . . . . ?
O1 C2 C3 F6B -179.6(5) . . . . ?
C7 C2 C3 F6B -61.0(7) . . . . ?
C11 C2 C3 F6B 55.5(7) . . . . ?
O1 C2 C3 F6A -179.6(5) . . . . ?
C7 C2 C3 F6A -61.0(7) . . . . ?
C11 C2 C3 F6A 55.5(7) . . . . ?
O1 C2 C3 F4B 74.9(7) . . . . ?
C7 C2 C3 F4B -166.6(6) . . . . ?
C11 C2 C3 F4B -50.1(8) . . . . ?
O1 C2 C3 F5A -65.9(9) . . . . ?
C7 C2 C3 F5A 52.6(10) . . . . ?
C11 C2 C3 F5A 169.2(9) . . . . ?
O1 C2 C7 F8 54.3(7) . . . . ?
C3 C2 C7 F8 -63.4(7) . . . . ?
C11 C2 C7 F8 180.0(6) . . . . ?
O1 C2 C7 F9 177.7(5) . . . . ?
C3 C2 C7 F9 60.1(7) . . . . ?
C11 C2 C7 F9 -56.6(6) . . . . ?
O1 C2 C7 F10 -65.0(6) . . . . ?
C3 C2 C7 F10 177.3(5) . . . . ?
C11 C2 C7 F10 60.7(6) . . . . ?
O1 C2 C11 N12 11.5(9) . . . . ?
C3 C2 C11 N12 132.0(7) . . . . ?
C7 C2 C11 N12 -110.8(7) . . . . ?
C2 C11 N12 C13 -104.2(7) . . . . ?
C2 C11 N12 C15 130.2(6) . . . . ?
C2 C11 N12 Pb1 15.6(8) . . . . ?
C11 N12 C13 C14 -67.3(6) . . . . ?
C15 N12 C13 C14 56.9(6) . . . . ?
Pb1 N12 C13 C14 175.4(4) . . . . ?
C11 N12 C15 C16 176.7(5) . . . . ?
C13 N12 C15 C16 51.7(7) . . . . ?
Pb1 N12 C15 C16 -68.8(5) . . . . ?
Pb1 O21 C22 C27 -157.9(3) . . . . ?
Pb1 O21 C22 C23 84.7(4) . . . . ?
Pb1 O21 C22 C31 -34.9(5) . . . . ?
O21 C22 C23 F25 59.7(6) . . . . ?
C27 C22 C23 F25 -57.4(6) . . . . ?
C31 C22 C23 F25 -175.5(4) . . . . ?
O21 C22 C23 F24 -60.2(5) . . . . ?
C27 C22 C23 F24 -177.3(4) . . . . ?
C31 C22 C23 F24 64.6(5) . . . . ?
O21 C22 C23 F26 -177.7(4) . . . . ?
C27 C22 C23 F26 65.1(6) . . . . ?
C31 C22 C23 F26 -52.9(6) . . . . ?
O21 C22 C27 F28 -54.8(6) . . . . ?
C23 C22 C27 F28 62.7(6) . . . . ?
C31 C22 C27 F28 178.8(4) . . . . ?
O21 C22 C27 F29 -176.2(5) . . . . ?
C23 C22 C27 F29 -58.7(6) . . . . ?
C31 C22 C27 F29 57.4(6) . . . . ?
O21 C22 C27 F30 64.4(6) . . . . ?
C23 C22 C27 F30 -178.1(4) . . . . ?
C31 C22 C27 F30 -62.0(6) . . . . ?
O21 C22 C31 N32 -7.3(6) . . . . ?
C27 C22 C31 N32 114.8(5) . . . . ?
C23 C22 C31 N32 -127.9(4) . . . . ?
C22 C31 N32 C33 152.8(4) . . . . ?
C22 C31 N32 C35 -80.7(5) . . . . ?
C22 C31 N32 Pb1 36.2(4) . . . . ?
C31 N32 C33 C34 178.5(4) . . . . ?
C35 N32 C33 C34 52.4(6) . . . . ?
Pb1 N32 C33 C34 -69.9(5) . . . . ?
C31 N32 C35 C36 -65.5(6) . . . . ?
C33 N32 C35 C36 58.4(6) . . . . ?
Pb1 N32 C35 C36 -178.5(4) . . . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR SAA68                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_SAA59
_database_code_depnum_ccdc_archive 'CCDC 1916556'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des Sciences Chimiques de Rennes, Universite de Rennes
France
;
_audit_update_record             
;
2019-06-07 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 22 janvier 2019                                          #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C120 H184 B4 O6 Pb4'
_chemical_formula_sum            'C120 H184 B4 O6 Pb4'
_chemical_formula_weight         2594.66
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.4703(4)
_cell_length_b                   17.3016(7)
_cell_length_c                   25.8438(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.021(2)
_cell_angle_gamma                90
_cell_volume                     6019.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9901
_cell_measurement_theta_min      2.4829
_cell_measurement_theta_max      27.4873
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       stick
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2600
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_T_max  0.845

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.1135
_diffrn_reflns_av_uneti/neti     0.0925
_diffrn_reflns_number            54935
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.354
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.985
_reflns_number_total             13672
_reflns_number_gt                9479
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0574P)²+13.8844P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13672
_refine_ls_number_parameters     625
_refine_ls_number_restraints     552
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1312
_refine_ls_wR_factor_gt          0.1156
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.442
_refine_diff_density_min         -2.976
_refine_diff_density_rms         0.205

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_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 0.30814(2) 0.57381(2) 0.54830(2) 0.01714(8) Uani 1 1 d . . . . .
Pb2 Pb 0.48992(2) 0.56328(2) 0.44835(2) 0.02157(9) Uani 1 1 d . . . . .
O1 O 0.3826(4) 0.6624(3) 0.50036(19) 0.0176(11) Uani 1 1 d . . . . .
O2 O 0.3969(4) 0.4963(3) 0.5007(2) 0.0225(12) Uani 1 1 d . . . . .
O3 O 0.5596(3) 0.4621(3) 0.39501(18) 0.0148(10) Uani 1 1 d . . . . .
B1 B 0.3420(6) 0.7224(4) 0.4736(3) 0.0154(15) Uani 1 1 d . . . . .
C2 C 0.2262(5) 0.7444(4) 0.4744(3) 0.0135(13) Uani 1 1 d . . . . .
C3 C 0.2019(6) 0.8183(4) 0.4928(3) 0.0198(15) Uani 1 1 d . . . . .
C4 C 0.1040(6) 0.8453(4) 0.4890(3) 0.0281(19) Uani 1 1 d . . . . .
H4 H 0.089945 0.895851 0.501106 0.034 Uiso 1 1 calc R U . . .
C5 C 0.0263(6) 0.8004(5) 0.4681(4) 0.035(2) Uani 1 1 d . . . . .
C6 C 0.0499(6) 0.7274(4) 0.4521(3) 0.0258(17) Uani 1 1 d . . . . .
H6 H -0.001919 0.695185 0.438652 0.031 Uiso 1 1 calc R U . . .
C7 C 0.1458(5) 0.6985(4) 0.4546(3) 0.0177(14) Uani 1 1 d . . . . .
C8 C 0.2807(6) 0.8701(4) 0.5192(3) 0.0205(16) Uani 1 1 d . . . . .
H8 H 0.342733 0.839003 0.524642 0.025 Uiso 1 1 calc R U . . .
C9 C 0.3047(7) 0.9394(4) 0.4858(4) 0.034(2) Uani 1 1 d . . . . .
H9A H 0.355255 0.971272 0.503785 0.050 Uiso 1 1 calc R U . . .
H9B H 0.330009 0.921555 0.452787 0.050 Uiso 1 1 calc R U . . .
H9C H 0.244453 0.970143 0.479327 0.050 Uiso 1 1 calc R U . . .
C10 C 0.2467(6) 0.8969(5) 0.5723(3) 0.0296(19) Uani 1 1 d . . . . .
H10A H 0.231453 0.851782 0.593476 0.044 Uiso 1 1 calc R U . . .
H10B H 0.299873 0.927034 0.589607 0.044 Uiso 1 1 calc R U . . .
H10C H 0.187250 0.929176 0.567767 0.044 Uiso 1 1 calc R U . . .
C11 C -0.0798(7) 0.8316(6) 0.4618(5) 0.062(3) Uani 1 1 d . . . . .
H11 H -0.124770 0.785953 0.457105 0.074 Uiso 1 1 calc R U . . .
C12 C -0.1135(8) 0.8748(7) 0.5074(5) 0.073(4) Uani 1 1 d . . . . .
H12A H -0.105800 0.842229 0.538334 0.110 Uiso 1 1 calc R U . . .
H12B H -0.073396 0.921682 0.512091 0.110 Uiso 1 1 calc R U . . .
H12C H -0.183504 0.888955 0.502011 0.110 Uiso 1 1 calc R U . . .
C13 C -0.0902(12) 0.8794(11) 0.4130(7) 0.135(8) Uani 1 1 d . . . . .
H13A H -0.067325 0.849214 0.383642 0.203 Uiso 1 1 calc R U . . .
H13B H -0.160005 0.893590 0.406863 0.203 Uiso 1 1 calc R U . . .
H13C H -0.049897 0.926316 0.416944 0.203 Uiso 1 1 calc R U . . .
C14 C 0.1602(6) 0.6153(4) 0.4337(3) 0.0226(16) Uani 1 1 d . . . . .
H14 H 0.232214 0.601499 0.437255 0.027 Uiso 1 1 calc R U . . .
C15 C 0.1267(6) 0.6063(5) 0.3780(3) 0.0270(18) Uani 1 1 d . . . . .
H15A H 0.137568 0.552824 0.367018 0.041 Uiso 1 1 calc R U . . .
H15B H 0.055875 0.618764 0.374170 0.041 Uiso 1 1 calc R U . . .
H15C H 0.164812 0.641349 0.356528 0.041 Uiso 1 1 calc R U . . .
C16 C 0.0995(7) 0.5569(4) 0.4658(4) 0.034(2) Uani 1 1 d . . . . .
H16A H 0.119584 0.561231 0.502455 0.051 Uiso 1 1 calc R U . . .
H16B H 0.028497 0.568459 0.461285 0.051 Uiso 1 1 calc R U . . .
H16C H 0.112213 0.504214 0.453712 0.051 Uiso 1 1 calc R U . . .
C21 C 0.4171(5) 0.7732(4) 0.4408(3) 0.0157(14) Uani 1 1 d . . . . .
C22 C 0.5038(6) 0.8062(4) 0.4638(3) 0.0188(15) Uani 1 1 d . . . . .
C23 C 0.5638(6) 0.8543(4) 0.4339(3) 0.0194(15) Uani 1 1 d . . . . .
H23 H 0.621569 0.876260 0.450188 0.023 Uiso 1 1 calc R U . . .
C24 C 0.5439(5) 0.8712(4) 0.3828(3) 0.0181(15) Uani 1 1 d . . . . .
C25 C 0.4597(6) 0.8366(4) 0.3604(3) 0.0234(16) Uani 1 1 d . . . . .
H25 H 0.444232 0.846051 0.324780 0.028 Uiso 1 1 calc R U . . .
C26 C 0.3971(5) 0.7888(4) 0.3876(3) 0.0188(15) Uani 1 1 d . . . . .
C27 C 0.5369(6) 0.7907(4) 0.5200(3) 0.0223(16) Uani 1 1 d . . . . .
H27 H 0.482695 0.761453 0.536908 0.027 Uiso 1 1 calc R U . . .
C28 C 0.6314(7) 0.7389(5) 0.5211(4) 0.040(2) Uani 1 1 d . . . . .
H28A H 0.617909 0.691677 0.501148 0.060 Uiso 1 1 calc R U . . .
H28B H 0.686261 0.767175 0.505897 0.060 Uiso 1 1 calc R U . . .
H28C H 0.649659 0.725228 0.557016 0.060 Uiso 1 1 calc R U . . .
C29 C 0.5565(7) 0.8641(5) 0.5508(3) 0.032(2) Uani 1 1 d . . . . .
H29A H 0.577327 0.850774 0.586426 0.048 Uiso 1 1 calc R U . . .
H29B H 0.609066 0.893905 0.534785 0.048 Uiso 1 1 calc R U . . .
H29C H 0.495607 0.895156 0.551164 0.048 Uiso 1 1 calc R U . . .
C30 C 0.6120(6) 0.9216(4) 0.3524(3) 0.0251(17) Uani 1 1 d . . . . .
H30 H 0.663428 0.942989 0.377262 0.030 Uiso 1 1 calc R U . . .
C31 C 0.6652(7) 0.8751(5) 0.3128(4) 0.040(2) Uani 1 1 d . . . . .
H31A H 0.708922 0.909035 0.293558 0.059 Uiso 1 1 calc R U . . .
H31B H 0.704851 0.834678 0.330252 0.059 Uiso 1 1 calc R U . . .
H31C H 0.616436 0.851110 0.288722 0.059 Uiso 1 1 calc R U . . .
C32 C 0.5570(7) 0.9906(5) 0.3268(4) 0.038(2) Uani 1 1 d . . . . .
H32A H 0.522931 1.020042 0.353309 0.057 Uiso 1 1 calc R U . . .
H32B H 0.604947 1.024109 0.310074 0.057 Uiso 1 1 calc R U . . .
H32C H 0.508164 0.971557 0.300867 0.057 Uiso 1 1 calc R U . . .
C33 C 0.3116(6) 0.7495(4) 0.3577(3) 0.0213(16) Uani 1 1 d . . . . .
H33 H 0.279545 0.713423 0.382346 0.026 Uiso 1 1 calc R U . . .
C34 C 0.3488(8) 0.7003(6) 0.3134(4) 0.049(3) Uani 1 1 d . . . . .
H34A H 0.292121 0.675926 0.295039 0.073 Uiso 1 1 calc R U . . .
H34B H 0.384388 0.733207 0.289385 0.073 Uiso 1 1 calc R U . . .
H34C H 0.393681 0.660282 0.327339 0.073 Uiso 1 1 calc R U . . .
C35 C 0.2313(7) 0.8070(6) 0.3388(4) 0.046(2) Uani 1 1 d . . . . .
H35A H 0.178149 0.779059 0.319916 0.069 Uiso 1 1 calc R U . . .
H35B H 0.203921 0.833427 0.368654 0.069 Uiso 1 1 calc R U . . .
H35C H 0.260726 0.845075 0.315864 0.069 Uiso 1 1 calc R U . . .
B41 B 0.5759(6) 0.4637(4) 0.3436(3) 0.0146(15) Uani 1 1 d . . . . .
C42 C 0.4874(5) 0.4808(4) 0.3027(3) 0.0154(14) Uani 1 1 d . . . . .
C43 C 0.3922(5) 0.4483(4) 0.3089(3) 0.0136(13) Uani 1 1 d . . . . .
C44 C 0.3149(6) 0.4651(4) 0.2731(3) 0.0220(16) Uani 1 1 d . . . . .
H44 H 0.251667 0.442550 0.278179 0.026 Uiso 1 1 calc R U . . .
C45 C 0.3254(6) 0.5128(4) 0.2307(3) 0.0230(16) Uani 1 1 d . . . . .
C46 C 0.4197(6) 0.5436(4) 0.2239(3) 0.0265(17) Uani 1 1 d . . . . .
H46 H 0.429755 0.575991 0.194861 0.032 Uiso 1 1 calc R U . . .
C47 C 0.4995(6) 0.5287(4) 0.2580(3) 0.0213(15) Uani 1 1 d . . . . .
C48 C 0.3664(5) 0.3908(4) 0.3514(3) 0.0180(15) Uani 1 1 d . . . . .
H48 H 0.426894 0.383088 0.374343 0.022 Uiso 1 1 calc R U . . .
C49 C 0.2844(6) 0.4200(4) 0.3841(3) 0.0238(17) Uani 1 1 d . . . . .
H49A H 0.270096 0.381634 0.410700 0.036 Uiso 1 1 calc R U . . .
H49B H 0.304893 0.468628 0.400659 0.036 Uiso 1 1 calc R U . . .
H49C H 0.224550 0.428767 0.362156 0.036 Uiso 1 1 calc R U . . .
C50 C 0.3382(6) 0.3123(4) 0.3269(3) 0.0257(18) Uani 1 1 d . . . . .
H50A H 0.392439 0.294125 0.305750 0.039 Uiso 1 1 calc R U . . .
H50B H 0.326363 0.274604 0.354325 0.039 Uiso 1 1 calc R U . . .
H50C H 0.277678 0.318166 0.305048 0.039 Uiso 1 1 calc R U . . .
C51 C 0.2383(7) 0.5299(5) 0.1934(3) 0.034(2) Uani 1 1 d . . . . .
H51 H 0.193276 0.483995 0.194234 0.041 Uiso 1 1 calc R U . . .
C52 C 0.1786(8) 0.5985(5) 0.2119(4) 0.049(3) Uani 1 1 d . . . . .
H52A H 0.160898 0.590217 0.247967 0.074 Uiso 1 1 calc R U . . .
H52B H 0.218582 0.645684 0.209622 0.074 Uiso 1 1 calc R U . . .
H52C H 0.117992 0.603989 0.190170 0.074 Uiso 1 1 calc R U . . .
C53 C 0.2677(10) 0.5393(8) 0.1384(4) 0.071(4) Uani 1 1 d . . . . .
H53A H 0.305920 0.493989 0.127936 0.107 Uiso 1 1 calc R U . . .
H53B H 0.207991 0.544120 0.115839 0.107 Uiso 1 1 calc R U . . .
H53C H 0.308581 0.585815 0.135292 0.107 Uiso 1 1 calc R U . . .
C54 C 0.5982(7) 0.5650(5) 0.2460(4) 0.035(2) Uani 1 1 d . . . . .
H54 H 0.649721 0.542972 0.270572 0.041 Uiso 1 1 calc R U . . .
C55 C 0.5927(7) 0.6535(5) 0.2558(5) 0.054(3) Uani 1 1 d . . . . .
H55A H 0.656551 0.677292 0.248074 0.081 Uiso 1 1 calc R U . . .
H55B H 0.540139 0.676079 0.233412 0.081 Uiso 1 1 calc R U . . .
H55C H 0.578059 0.662960 0.292136 0.081 Uiso 1 1 calc R U . . .
C56 C 0.6295(8) 0.5475(8) 0.1912(4) 0.062(3) Uani 1 1 d . . . . .
H56A H 0.693595 0.572148 0.185315 0.093 Uiso 1 1 calc R U . . .
H56B H 0.635604 0.491492 0.186767 0.093 Uiso 1 1 calc R U . . .
H56C H 0.579370 0.567654 0.166326 0.093 Uiso 1 1 calc R U . . .
C61 C 0.6885(6) 0.4387(4) 0.3326(3) 0.0215(13) Uani 1 1 d . . . . .
C62 C 0.7051(6) 0.3586(5) 0.3248(3) 0.0257(14) Uani 1 1 d . . . . .
C63 C 0.8010(7) 0.3291(6) 0.3312(4) 0.0440(19) Uani 1 1 d . . . . .
H63 H 0.812008 0.275549 0.325810 0.053 Uiso 1 1 calc R U . . .
C64 C 0.8808(7) 0.3763(7) 0.3453(4) 0.0457(19) Uani 1 1 d . . . . .
C65 C 0.8650(6) 0.4540(6) 0.3495(3) 0.0418(18) Uani 1 1 d . . . . .
H65 H 0.920548 0.486872 0.356027 0.050 Uiso 1 1 calc R U . . .
C66 C 0.7711(6) 0.4867(5) 0.3447(3) 0.0297(15) Uani 1 1 d . . . . .
C67 C 0.6161(7) 0.3069(4) 0.3099(3) 0.0293(18) Uani 1 1 d . . . . .
H67 H 0.556216 0.332645 0.323898 0.035 Uiso 1 1 calc R U . . .
C68 C 0.5994(9) 0.3039(7) 0.2513(4) 0.060(3) Uani 1 1 d . . . . .
H68A H 0.597688 0.356559 0.237390 0.090 Uiso 1 1 calc R U . . .
H68B H 0.653627 0.275025 0.235968 0.090 Uiso 1 1 calc R U . . .
H68C H 0.536092 0.278066 0.242865 0.090 Uiso 1 1 calc R U . . .
C69 C 0.6190(10) 0.2262(6) 0.3325(5) 0.072(4) Uani 1 1 d . . . . .
H69A H 0.629775 0.229305 0.370102 0.107 Uiso 1 1 calc R U . . .
H69B H 0.555811 0.200062 0.324392 0.107 Uiso 1 1 calc R U . . .
H69C H 0.673346 0.197022 0.317496 0.107 Uiso 1 1 calc R U . . .
C70A C 0.9710(16) 0.3199(16) 0.3500(9) 0.033(3) Uani 0.436(19) 1 d . U P A 1
H70A H 0.948185 0.265308 0.345231 0.040 Uiso 0.436(19) 1 calc R U P A 1
C71A C 1.015(2) 0.3325(18) 0.4070(10) 0.049(7) Uani 0.436(19) 1 d . . P A 1
H71D H 1.029858 0.387369 0.412447 0.073 Uiso 0.436(19) 1 calc R U P A 1
H71E H 1.076018 0.302152 0.412014 0.073 Uiso 0.436(19) 1 calc R U P A 1
H71F H 0.966198 0.315601 0.431928 0.073 Uiso 0.436(19) 1 calc R U P A 1
C72A C 1.0420(7) 0.3420(6) 0.3076(4) 0.050(3) Uani 0.436(19) 1 d . . P A 1
H72A H 1.099844 0.307636 0.309271 0.075 Uiso 0.436(19) 1 calc R U P A 1
H72B H 1.007788 0.336837 0.273624 0.075 Uiso 0.436(19) 1 calc R U P A 1
H72C H 1.063757 0.395567 0.312582 0.075 Uiso 0.436(19) 1 calc R U P A 1
C70B C 0.9926(12) 0.3570(12) 0.3572(7) 0.033(3) Uani 0.564(19) 1 d . U P A 2
H70B H 1.025599 0.401636 0.375433 0.040 Uiso 0.564(19) 1 calc R U P A 2
C71B C 0.9979(16) 0.2862(16) 0.3916(9) 0.060(6) Uani 0.564(19) 1 d . . P A 2
H71A H 0.970422 0.298540 0.425214 0.090 Uiso 0.564(19) 1 calc R U P A 2
H71B H 1.067266 0.270017 0.396578 0.090 Uiso 0.564(19) 1 calc R U P A 2
H71C H 0.959328 0.244245 0.375212 0.090 Uiso 0.564(19) 1 calc R U P A 2
C72B C 1.0420(7) 0.3420(6) 0.3076(4) 0.050(3) Uani 0.564(19) 1 d . . P A 2
H72D H 1.037881 0.388334 0.285808 0.075 Uiso 0.564(19) 1 calc R U P A 2
H72E H 1.111839 0.328742 0.314712 0.075 Uiso 0.564(19) 1 calc R U P A 2
H72F H 1.008623 0.298903 0.289473 0.075 Uiso 0.564(19) 1 calc R U P A 2
C73 C 0.7596(7) 0.5728(5) 0.3524(4) 0.039(2) Uani 1 1 d . . . . .
H73 H 0.688225 0.586278 0.345521 0.047 Uiso 1 1 calc R U . . .
C74 C 0.7892(8) 0.5997(6) 0.4082(4) 0.053(3) Uani 1 1 d . . . . .
H74A H 0.780296 0.655748 0.410875 0.080 Uiso 1 1 calc R U . . .
H74B H 0.747091 0.573688 0.433009 0.080 Uiso 1 1 calc R U . . .
H74C H 0.858963 0.586618 0.415992 0.080 Uiso 1 1 calc R U . . .
C75 C 0.8222(8) 0.6175(7) 0.3132(5) 0.069(4) Uani 1 1 d . . . . .
H75A H 0.814156 0.673165 0.318617 0.104 Uiso 1 1 calc R U . . .
H75B H 0.892365 0.603550 0.318370 0.104 Uiso 1 1 calc R U . . .
H75C H 0.799657 0.604039 0.277905 0.104 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 O2 2.201(5) . ?
Pb1 O1 2.231(5) . ?
Pb1 O3 2.350(5) 3_666 ?
Pb1 Pb2 3.6078(4) 3_666 ?
Pb1 Pb2 3.6260(4) . ?
Pb2 O2 2.206(5) . ?
Pb2 O2 2.231(5) 3_666 ?
Pb2 O3 2.437(5) . ?
Pb2 O1 2.641(5) . ?
Pb2 Pb2 3.4560(5) 3_666 ?
O1 B1 1.352(9) . ?
O3 B41 1.355(10) . ?
B1 C21 1.605(11) . ?
B1 C2 1.607(11) . ?
C2 C3 1.407(9) . ?
C2 C7 1.424(10) . ?
C3 C4 1.398(11) . ?
C3 C8 1.531(10) . ?
C4 C5 1.397(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.369(11) . ?
C5 C11 1.532(12) . ?
C6 C7 1.384(10) . ?
C6 H6 0.9500 . ?
C7 C14 1.552(10) . ?
C8 C9 1.519(10) . ?
C8 C10 1.534(10) . ?
C8 H8 1.0000 . ?
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 C12 1.480(16) . ?
C11 C13 1.509(19) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.500(11) . ?
C14 C16 1.557(11) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C21 C22 1.413(10) . ?
C21 C26 1.418(10) . ?
C22 C23 1.409(10) . ?
C22 C27 1.529(10) . ?
C23 C24 1.372(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(10) . ?
C24 C30 1.507(10) . ?
C25 C26 1.390(10) . ?
C25 H25 0.9500 . ?
C26 C33 1.524(9) . ?
C27 C29 1.518(10) . ?
C27 C28 1.557(12) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.503(12) . ?
C30 C32 1.541(11) . ?
C30 H30 1.0000 . ?
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 C34 1.524(11) . ?
C33 C35 1.536(12) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
B41 C42 1.593(11) . ?
B41 C61 1.612(11) . ?
C42 C43 1.416(10) . ?
C42 C47 1.435(10) . ?
C43 C44 1.399(10) . ?
C43 C48 1.531(10) . ?
C44 C45 1.382(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(12) . ?
C45 C51 1.521(11) . ?
C46 C47 1.389(11) . ?
C46 H46 0.9500 . ?
C47 C54 1.513(11) . ?
C48 C49 1.502(10) . ?
C48 C50 1.540(10) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C53 1.500(14) . ?
C51 C52 1.520(12) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C56 1.521(13) . ?
C54 C55 1.555(12) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C61 C66 1.414(11) . ?
C61 C62 1.419(11) . ?
C62 C63 1.393(11) . ?
C62 C67 1.534(12) . ?
C63 C64 1.388(15) . ?
C63 H63 0.9500 . ?
C64 C65 1.366(14) . ?
C64 C70A 1.56(2) . ?
C64 C70B 1.563(18) . ?
C65 C66 1.388(11) . ?
C65 H65 0.9500 . ?
C66 C73 1.512(12) . ?
C67 C69 1.513(12) . ?
C67 C68 1.524(13) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70A C72A 1.53(3) . ?
C70A C71A 1.58(4) . ?
C70A H70A 1.0000 . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?
C72A H72A 0.9800 . ?
C72A H72B 0.9800 . ?
C72A H72C 0.9800 . ?
C70B C72B 1.488(19) . ?
C70B C71B 1.51(3) . ?
C70B H70B 1.0000 . ?
C71B H71A 0.9800 . ?
C71B H71B 0.9800 . ?
C71B H71C 0.9800 . ?
C72B H72D 0.9800 . ?
C72B H72E 0.9800 . ?
C72B H72F 0.9800 . ?
C73 C75 1.547(12) . ?
C73 C74 1.554(14) . ?
C73 H73 1.0000 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 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
O2 Pb1 O1 81.08(18) . . ?
O2 Pb1 O3 76.85(17) . 3_666 ?
O1 Pb1 O3 100.50(17) . 3_666 ?
O2 Pb1 Pb2 35.79(13) . 3_666 ?
O1 Pb1 Pb2 96.42(12) . 3_666 ?
O3 Pb1 Pb2 42.00(11) 3_666 3_666 ?
O2 Pb1 Pb2 34.67(13) . . ?
O1 Pb1 Pb2 46.44(12) . . ?
O3 Pb1 Pb2 85.10(12) 3_666 . ?
Pb2 Pb1 Pb2 57.077(9) 3_666 . ?
O2 Pb2 O2 77.7(2) . 3_666 ?
O2 Pb2 O3 102.02(17) . . ?
O2 Pb2 O3 74.52(17) 3_666 . ?
O2 Pb2 O1 72.28(17) . . ?
O2 Pb2 O1 112.01(17) 3_666 . ?
O3 Pb2 O1 169.46(16) . . ?
O2 Pb2 Pb2 39.11(13) . 3_666 ?
O2 Pb2 Pb2 38.58(13) 3_666 3_666 ?
O3 Pb2 Pb2 87.74(11) . 3_666 ?
O1 Pb2 Pb2 92.74(10) . 3_666 ?
O2 Pb2 Pb1 94.83(13) . 3_666 ?
O2 Pb2 Pb1 35.23(13) 3_666 3_666 ?
O3 Pb2 Pb1 40.19(11) . 3_666 ?
O1 Pb2 Pb1 147.20(11) . 3_666 ?
Pb2 Pb2 Pb1 61.728(10) 3_666 3_666 ?
O2 Pb2 Pb1 34.58(13) . . ?
O2 Pb2 Pb1 93.88(13) 3_666 . ?
O3 Pb2 Pb1 136.26(11) . . ?
O1 Pb2 Pb1 37.74(10) . . ?
Pb2 Pb2 Pb1 61.197(10) 3_666 . ?
Pb1 Pb2 Pb1 122.925(8) 3_666 . ?
B1 O1 Pb1 129.0(5) . . ?
B1 O1 Pb2 117.2(4) . . ?
Pb1 O1 Pb2 95.82(16) . . ?
Pb1 O2 Pb2 110.7(2) . . ?
Pb1 O2 Pb2 109.0(2) . 3_666 ?
Pb2 O2 Pb2 102.3(2) . 3_666 ?
B41 O3 Pb1 118.1(4) . 3_666 ?
B41 O3 Pb2 128.3(4) . . ?
Pb1 O3 Pb2 97.81(17) 3_666 . ?
O1 B1 C21 116.1(6) . . ?
O1 B1 C2 123.4(7) . . ?
C21 B1 C2 120.5(6) . . ?
C3 C2 C7 116.5(7) . . ?
C3 C2 B1 117.2(6) . . ?
C7 C2 B1 126.1(6) . . ?
C4 C3 C2 120.6(7) . . ?
C4 C3 C8 118.2(6) . . ?
C2 C3 C8 121.1(7) . . ?
C5 C4 C3 122.2(7) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C6 C5 C4 116.8(7) . . ?
C6 C5 C11 121.2(8) . . ?
C4 C5 C11 122.0(8) . . ?
C5 C6 C7 123.1(8) . . ?
C5 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
C6 C7 C2 120.7(7) . . ?
C6 C7 C14 116.6(7) . . ?
C2 C7 C14 122.7(6) . . ?
C9 C8 C3 111.6(7) . . ?
C9 C8 C10 110.2(6) . . ?
C3 C8 C10 110.6(6) . . ?
C9 C8 H8 108.1 . . ?
C3 C8 H8 108.1 . . ?
C10 C8 H8 108.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C13 111.5(11) . . ?
C12 C11 C5 113.8(10) . . ?
C13 C11 C5 109.9(11) . . ?
C12 C11 H11 107.1 . . ?
C13 C11 H11 107.1 . . ?
C5 C11 H11 107.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C7 113.1(6) . . ?
C15 C14 C16 107.3(6) . . ?
C7 C14 C16 110.0(7) . . ?
C15 C14 H14 108.8 . . ?
C7 C14 H14 108.8 . . ?
C16 C14 H14 108.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C21 C26 117.2(7) . . ?
C22 C21 B1 121.7(6) . . ?
C26 C21 B1 121.0(6) . . ?
C23 C22 C21 119.3(7) . . ?
C23 C22 C27 118.1(6) . . ?
C21 C22 C27 122.5(7) . . ?
C24 C23 C22 123.9(7) . . ?
C24 C23 H23 118.1 . . ?
C22 C23 H23 118.1 . . ?
C23 C24 C25 116.1(7) . . ?
C23 C24 C30 121.6(7) . . ?
C25 C24 C30 122.3(7) . . ?
C26 C25 C24 123.1(7) . . ?
C26 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
C25 C26 C21 120.4(7) . . ?
C25 C26 C33 118.1(7) . . ?
C21 C26 C33 121.4(6) . . ?
C29 C27 C22 112.9(6) . . ?
C29 C27 C28 110.2(7) . . ?
C22 C27 C28 109.2(7) . . ?
C29 C27 H27 108.1 . . ?
C22 C27 H27 108.1 . . ?
C28 C27 H27 108.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C24 111.0(7) . . ?
C31 C30 C32 110.9(7) . . ?
C24 C30 C32 112.3(7) . . ?
C31 C30 H30 107.5 . . ?
C24 C30 H30 107.5 . . ?
C32 C30 H30 107.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C33 C34 111.5(7) . . ?
C26 C33 C35 112.5(6) . . ?
C34 C33 C35 111.6(8) . . ?
C26 C33 H33 106.9 . . ?
C34 C33 H33 106.9 . . ?
C35 C33 H33 106.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 B41 C42 120.8(7) . . ?
O3 B41 C61 110.6(6) . . ?
C42 B41 C61 128.3(7) . . ?
C43 C42 C47 116.7(7) . . ?
C43 C42 B41 120.7(6) . . ?
C47 C42 B41 122.6(6) . . ?
C44 C43 C42 119.9(7) . . ?
C44 C43 C48 115.3(6) . . ?
C42 C43 C48 124.7(6) . . ?
C45 C44 C43 123.6(7) . . ?
C45 C44 H44 118.2 . . ?
C43 C44 H44 118.2 . . ?
C44 C45 C46 116.6(7) . . ?
C44 C45 C51 121.3(8) . . ?
C46 C45 C51 122.1(7) . . ?
C47 C46 C45 122.4(7) . . ?
C47 C46 H46 118.8 . . ?
C45 C46 H46 118.8 . . ?
C46 C47 C42 120.7(7) . . ?
C46 C47 C54 117.3(7) . . ?
C42 C47 C54 122.0(7) . . ?
C49 C48 C43 112.0(6) . . ?
C49 C48 C50 110.6(6) . . ?
C43 C48 C50 109.8(6) . . ?
C49 C48 H48 108.1 . . ?
C43 C48 H48 108.1 . . ?
C50 C48 H48 108.1 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C53 C51 C52 112.0(8) . . ?
C53 C51 C45 113.5(8) . . ?
C52 C51 C45 110.9(7) . . ?
C53 C51 H51 106.6 . . ?
C52 C51 H51 106.6 . . ?
C45 C51 H51 106.6 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C47 C54 C56 112.5(8) . . ?
C47 C54 C55 109.2(7) . . ?
C56 C54 C55 111.4(8) . . ?
C47 C54 H54 107.9 . . ?
C56 C54 H54 107.9 . . ?
C55 C54 H54 107.9 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C66 C61 C62 118.5(7) . . ?
C66 C61 B41 122.8(7) . . ?
C62 C61 B41 116.2(6) . . ?
C63 C62 C61 119.3(9) . . ?
C63 C62 C67 122.0(8) . . ?
C61 C62 C67 118.7(7) . . ?
C64 C63 C62 121.5(10) . . ?
C64 C63 H63 119.2 . . ?
C62 C63 H63 119.2 . . ?
C65 C64 C63 118.6(9) . . ?
C65 C64 C70A 137.0(13) . . ?
C63 C64 C70A 104.3(13) . . ?
C65 C64 C70B 110.2(12) . . ?
C63 C64 C70B 131.2(12) . . ?
C64 C65 C66 122.5(10) . . ?
C64 C65 H65 118.7 . . ?
C66 C65 H65 118.7 . . ?
C65 C66 C61 119.3(9) . . ?
C65 C66 C73 119.1(8) . . ?
C61 C66 C73 121.6(7) . . ?
C69 C67 C68 110.6(9) . . ?
C69 C67 C62 115.6(8) . . ?
C68 C67 C62 110.8(7) . . ?
C69 C67 H67 106.4 . . ?
C68 C67 H67 106.4 . . ?
C62 C67 H67 106.4 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C72A C70A C64 107.1(16) . . ?
C72A C70A C71A 114(2) . . ?
C64 C70A C71A 104.5(18) . . ?
C72A C70A H70A 110.2 . . ?
C64 C70A H70A 110.2 . . ?
C71A C70A H70A 110.2 . . ?
C70A C71A H71D 109.5 . . ?
C70A C71A H71E 109.5 . . ?
H71D C71A H71E 109.5 . . ?
C70A C71A H71F 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
C70A C72A H72A 109.5 . . ?
C70A C72A H72B 109.5 . . ?
H72A C72A H72B 109.5 . . ?
C70A C72A H72C 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
C72B C70B C71B 110.6(17) . . ?
C72B C70B C64 108.9(12) . . ?
C71B C70B C64 108.2(15) . . ?
C72B C70B H70B 109.7 . . ?
C71B C70B H70B 109.7 . . ?
C64 C70B H70B 109.7 . . ?
C70B C71B H71A 109.5 . . ?
C70B C71B H71B 109.5 . . ?
H71A C71B H71B 109.5 . . ?
C70B C71B H71C 109.5 . . ?
H71A C71B H71C 109.5 . . ?
H71B C71B H71C 109.5 . . ?
C70B C72B H72D 109.5 . . ?
C70B C72B H72E 109.5 . . ?
H72D C72B H72E 109.5 . . ?
C70B C72B H72F 109.5 . . ?
H72D C72B H72F 109.5 . . ?
H72E C72B H72F 109.5 . . ?
C66 C73 C75 110.2(9) . . ?
C66 C73 C74 113.2(7) . . ?
C75 C73 C74 109.3(8) . . ?
C66 C73 H73 108.0 . . ?
C75 C73 H73 108.0 . . ?
C74 C73 H73 108.0 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 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 B1 C21 -177.3(4) . . . . ?
Pb2 O1 B1 C21 -52.9(7) . . . . ?
Pb1 O1 B1 C2 3.7(10) . . . . ?
Pb2 O1 B1 C2 128.1(6) . . . . ?
O1 B1 C2 C3 119.8(7) . . . . ?
C21 B1 C2 C3 -59.2(9) . . . . ?
O1 B1 C2 C7 -65.4(10) . . . . ?
C21 B1 C2 C7 115.6(7) . . . . ?
C7 C2 C3 C4 -3.0(11) . . . . ?
B1 C2 C3 C4 172.4(7) . . . . ?
C7 C2 C3 C8 174.7(6) . . . . ?
B1 C2 C3 C8 -9.9(10) . . . . ?
C2 C3 C4 C5 1.3(13) . . . . ?
C8 C3 C4 C5 -176.5(8) . . . . ?
C3 C4 C5 C6 1.2(14) . . . . ?
C3 C4 C5 C11 -177.1(10) . . . . ?
C4 C5 C6 C7 -1.8(14) . . . . ?
C11 C5 C6 C7 176.5(9) . . . . ?
C5 C6 C7 C2 0.0(13) . . . . ?
C5 C6 C7 C14 -178.7(8) . . . . ?
C3 C2 C7 C6 2.3(10) . . . . ?
B1 C2 C7 C6 -172.5(7) . . . . ?
C3 C2 C7 C14 -179.0(7) . . . . ?
B1 C2 C7 C14 6.1(11) . . . . ?
C4 C3 C8 C9 -71.7(9) . . . . ?
C2 C3 C8 C9 110.5(8) . . . . ?
C4 C3 C8 C10 51.3(9) . . . . ?
C2 C3 C8 C10 -126.4(8) . . . . ?
C6 C5 C11 C12 137.6(11) . . . . ?
C4 C5 C11 C12 -44.2(16) . . . . ?
C6 C5 C11 C13 -96.5(14) . . . . ?
C4 C5 C11 C13 81.7(14) . . . . ?
C6 C7 C14 C15 58.4(9) . . . . ?
C2 C7 C14 C15 -120.3(8) . . . . ?
C6 C7 C14 C16 -61.6(9) . . . . ?
C2 C7 C14 C16 119.8(7) . . . . ?
O1 B1 C21 C22 -54.0(9) . . . . ?
C2 B1 C21 C22 125.0(7) . . . . ?
O1 B1 C21 C26 128.1(7) . . . . ?
C2 B1 C21 C26 -52.9(9) . . . . ?
C26 C21 C22 C23 1.9(10) . . . . ?
B1 C21 C22 C23 -176.0(6) . . . . ?
C26 C21 C22 C27 -176.7(6) . . . . ?
B1 C21 C22 C27 5.3(10) . . . . ?
C21 C22 C23 C24 -0.4(11) . . . . ?
C27 C22 C23 C24 178.3(7) . . . . ?
C22 C23 C24 C25 -1.2(11) . . . . ?
C22 C23 C24 C30 -178.6(7) . . . . ?
C23 C24 C25 C26 1.3(11) . . . . ?
C30 C24 C25 C26 178.7(7) . . . . ?
C24 C25 C26 C21 0.2(12) . . . . ?
C24 C25 C26 C33 -175.5(7) . . . . ?
C22 C21 C26 C25 -1.8(10) . . . . ?
B1 C21 C26 C25 176.2(7) . . . . ?
C22 C21 C26 C33 173.7(6) . . . . ?
B1 C21 C26 C33 -8.3(10) . . . . ?
C23 C22 C27 C29 53.5(9) . . . . ?
C21 C22 C27 C29 -127.8(7) . . . . ?
C23 C22 C27 C28 -69.5(8) . . . . ?
C21 C22 C27 C28 109.2(8) . . . . ?
C23 C24 C30 C31 110.0(8) . . . . ?
C25 C24 C30 C31 -67.3(10) . . . . ?
C23 C24 C30 C32 -125.2(8) . . . . ?
C25 C24 C30 C32 57.5(10) . . . . ?
C25 C26 C33 C34 57.4(10) . . . . ?
C21 C26 C33 C34 -118.2(8) . . . . ?
C25 C26 C33 C35 -68.9(9) . . . . ?
C21 C26 C33 C35 115.5(8) . . . . ?
Pb1 O3 B41 C42 175.0(4) 3_666 . . . ?
Pb2 O3 B41 C42 -56.8(8) . . . . ?
Pb1 O3 B41 C61 0.3(7) 3_666 . . . ?
Pb2 O3 B41 C61 128.5(5) . . . . ?
O3 B41 C42 C43 -40.7(9) . . . . ?
C61 B41 C42 C43 132.9(7) . . . . ?
O3 B41 C42 C47 139.7(7) . . . . ?
C61 B41 C42 C47 -46.7(10) . . . . ?
C47 C42 C43 C44 -1.6(10) . . . . ?
B41 C42 C43 C44 178.8(6) . . . . ?
C47 C42 C43 C48 174.9(6) . . . . ?
B41 C42 C43 C48 -4.7(10) . . . . ?
C42 C43 C44 C45 0.0(11) . . . . ?
C48 C43 C44 C45 -176.8(7) . . . . ?
C43 C44 C45 C46 1.3(11) . . . . ?
C43 C44 C45 C51 -179.1(7) . . . . ?
C44 C45 C46 C47 -0.9(11) . . . . ?
C51 C45 C46 C47 179.5(7) . . . . ?
C45 C46 C47 C42 -0.7(12) . . . . ?
C45 C46 C47 C54 179.4(7) . . . . ?
C43 C42 C47 C46 1.9(10) . . . . ?
B41 C42 C47 C46 -178.5(7) . . . . ?
C43 C42 C47 C54 -178.2(7) . . . . ?
B41 C42 C47 C54 1.4(11) . . . . ?
C44 C43 C48 C49 -61.3(8) . . . . ?
C42 C43 C48 C49 122.1(7) . . . . ?
C44 C43 C48 C50 61.9(8) . . . . ?
C42 C43 C48 C50 -114.6(7) . . . . ?
C44 C45 C51 C53 -145.7(9) . . . . ?
C46 C45 C51 C53 33.9(11) . . . . ?
C44 C45 C51 C52 87.2(10) . . . . ?
C46 C45 C51 C52 -93.2(10) . . . . ?
C46 C47 C54 C56 -52.9(10) . . . . ?
C42 C47 C54 C56 127.2(8) . . . . ?
C46 C47 C54 C55 71.3(10) . . . . ?
C42 C47 C54 C55 -108.6(9) . . . . ?
O3 B41 C61 C66 -72.1(9) . . . . ?
C42 B41 C61 C66 113.8(9) . . . . ?
O3 B41 C61 C62 89.8(8) . . . . ?
C42 B41 C61 C62 -84.4(9) . . . . ?
C66 C61 C62 C63 2.6(11) . . . . ?
B41 C61 C62 C63 -160.1(7) . . . . ?
C66 C61 C62 C67 -178.0(7) . . . . ?
B41 C61 C62 C67 19.4(10) . . . . ?
C61 C62 C63 C64 0.2(12) . . . . ?
C67 C62 C63 C64 -179.2(8) . . . . ?
C62 C63 C64 C65 -4.4(13) . . . . ?
C62 C63 C64 C70A 178.0(12) . . . . ?
C62 C63 C64 C70B 176.9(11) . . . . ?
C63 C64 C65 C66 5.8(13) . . . . ?
C70A C64 C65 C66 -177.6(15) . . . . ?
C70B C64 C65 C66 -175.3(10) . . . . ?
C64 C65 C66 C61 -3.0(12) . . . . ?
C64 C65 C66 C73 177.1(8) . . . . ?
C62 C61 C66 C65 -1.3(11) . . . . ?
B41 C61 C66 C65 160.1(7) . . . . ?
C62 C61 C66 C73 178.6(7) . . . . ?
B41 C61 C66 C73 -20.0(11) . . . . ?
C63 C62 C67 C69 35.3(11) . . . . ?
C61 C62 C67 C69 -144.1(8) . . . . ?
C63 C62 C67 C68 -91.5(10) . . . . ?
C61 C62 C67 C68 89.1(9) . . . . ?
C65 C64 C70A C72A -62(2) . . . . ?
C63 C64 C70A C72A 114.5(14) . . . . ?
C65 C64 C70A C71A 59(3) . . . . ?
C63 C64 C70A C71A -123.9(19) . . . . ?
C65 C64 C70B C72B -103.3(13) . . . . ?
C63 C64 C70B C72B 75.5(17) . . . . ?
C65 C64 C70B C71B 136.5(17) . . . . ?
C63 C64 C70B C71B -45(2) . . . . ?
C65 C66 C73 C75 59.0(10) . . . . ?
C61 C66 C73 C75 -120.9(9) . . . . ?
C65 C66 C73 C74 -63.7(11) . . . . ?
C61 C66 C73 C74 116.4(9) . . . . ?

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#                                EMBEDDED FILES                                #
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#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


