# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1426075'
_audit_update_record             
;
2016-04-01 deposited with the CCDC.
2016-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '0.5(C52 H40 N2 O10 Pb2)'
_chemical_formula_sum            'C26 H20 N O5 Pb'
_chemical_formula_weight         633.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n a m'
_space_group_name_Hall           '-P 2c 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x-1/2, -y-1/2, z'

_cell_length_a                   8.9739(6)
_cell_length_b                   8.5841(6)
_cell_length_c                   30.686(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2363.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1456
_cell_measurement_theta_min      3.3400
_cell_measurement_theta_max      23.6600

_exptl_crystal_description       needle-shaped
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    7.179
_shelx_estimated_absorpt_T_min   0.86046
_shelx_estimated_absorpt_T_max   1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67892
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
 ?
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_reflns_number            5744
_diffrn_reflns_av_unetI/netI     0.0857
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.098
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             2101
_reflns_number_gt                1638
_reflns_threshold_expression     'I > 2σ(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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0139P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         2101
_refine_ls_number_parameters     169
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.0740
_refine_ls_wR_factor_gt          0.0666
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4168(9) 0.4416(10) 0.6149(3) 0.044(2) Uani 1 1 d . . . . .
H1 H 0.4863 0.3643 0.6211 0.053 Uiso 1 1 calc R U . . .
C2 C 0.4103(7) 0.5725(9) 0.6404(3) 0.0271(18) Uani 1 1 d . . . . .
C3 C 0.5143(8) 0.5913(9) 0.6785(3) 0.033(2) Uani 1 1 d . . . . .
C4 C 0.3059(8) 0.6864(9) 0.6308(3) 0.039(2) Uani 1 1 d . . . . .
H4 H 0.3008 0.7766 0.6476 0.047 Uiso 1 1 calc R U . . .
C5 C 0.2083(8) 0.6650(9) 0.5959(3) 0.039(2) Uani 1 1 d . . . . .
H5 H 0.1372 0.7411 0.5901 0.047 Uiso 1 1 calc R U . . .
C6 C 0.2136(8) 0.5354(9) 0.5698(3) 0.034(2) Uani 1 1 d . . . . .
C7 C 0.3202(9) 0.4236(10) 0.5798(3) 0.052(3) Uani 1 1 d . . . . .
H7 H 0.3272 0.3347 0.5626 0.062 Uiso 1 1 calc R U . . .
C8 C 0.1085(8) 0.5167(9) 0.5327(3) 0.038(2) Uani 1 1 d . . . . .
C9 C 0.1540(8) 0.5119(9) 0.4897(3) 0.038(2) Uani 1 1 d . . . . .
C10 C -0.0457(8) 0.5052(9) 0.5425(3) 0.046(2) Uani 1 1 d . . . . .
H10 H -0.0756 0.5093 0.5714 0.055 Uiso 1 1 calc R U . . .
C11 C 0.3157(7) 0.5277(10) 0.4763(3) 0.061(3) Uani 1 1 d . . . . .
H11A H 0.3664 0.4309 0.4814 0.092 Uiso 1 1 calc R U . . .
H11B H 0.3619 0.6086 0.4931 0.092 Uiso 1 1 calc R U . . .
H11C H 0.3212 0.5536 0.4459 0.092 Uiso 1 1 calc R U . . .
N1 N 0.4820(13) 1.1192(14) 0.7322(4) 0.047(4) Uani 0.5 1 d D U P A -1
C12 C 0.5236(10) 1.0914(11) 0.6884(3) 0.067(3) Uani 1 1 d D U . A -1
H12A H 0.5716 1.1823 0.6768 0.101 Uiso 1 1 calc R U . A -1
H12B H 0.4364 1.0682 0.6715 0.101 Uiso 1 1 calc R U . A -1
H12C H 0.5911 1.0047 0.6873 0.101 Uiso 1 1 calc R U . A -1
C13 C 0.3691(15) 1.2336(16) 0.7393(10) 0.058(8) Uani 0.5 1 d D U P A -1
H13A H 0.2885 1.1881 0.7554 0.087 Uiso 0.5 1 calc R U P A -1
H13B H 0.3328 1.2704 0.7117 0.087 Uiso 0.5 1 calc R U P A -1
H13C H 0.4101 1.3192 0.7555 0.087 Uiso 0.5 1 calc R U P A -1
C14 C 0.5704(18) 1.0479(17) 0.7641(6) 0.045(5) Uani 0.5 1 d D U P A -1
H14 H 0.5533 1.0625 0.7937 0.054 Uiso 0.5 1 calc R U P A -1
O1 O 0.4980(5) 0.7119(6) 0.70199(19) 0.0433(15) Uani 1 1 d . . . . .
O2 O 0.6147(6) 0.4938(6) 0.6856(2) 0.0571(19) Uani 1 1 d . . . . .
O3 O 0.6758(8) 0.9618(8) 0.7500 0.051(3) Uani 1 2 d S T P . .
Pb1 Pb 0.70349(4) 0.68859(4) 0.7500 0.02944(15) Uani 1 2 d S T P A .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.370(10) . ?
C1 C7 1.393(11) . ?
C2 C4 1.386(9) . ?
C2 C3 1.504(10) . ?
C3 O2 1.249(8) . ?
C3 O1 1.269(8) . ?
C4 C5 1.397(10) . ?
C5 C6 1.372(10) . ?
C6 C7 1.389(10) . ?
C6 C8 1.486(10) . ?
C8 C9 1.383(12) . ?
C8 C10 1.420(9) . ?
C9 C10 1.392(10) 5_566 ?
C9 C11 1.513(9) . ?
C10 C9 1.392(10) 5_566 ?
N1 C14 1.401(10) . ?
N1 C12 1.414(9) . ?
N1 C13 1.428(10) . ?
C14 O3 1.276(16) . ?
O1 Pb1 2.369(5) . ?
O2 Pb1 2.709(6) . ?
O3 Pb1 2.359(7) . ?
Pb1 O1 2.369(5) 6_557 ?
Pb1 O2 2.709(6) 6_557 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C7 120.4(8) . . ?
C1 C2 C4 119.1(7) . . ?
C1 C2 C3 120.3(7) . . ?
C4 C2 C3 120.6(7) . . ?
O2 C3 O1 122.0(8) . . ?
O2 C3 C2 120.7(8) . . ?
O1 C3 C2 117.2(7) . . ?
C2 C4 C5 119.6(7) . . ?
C6 C5 C4 122.3(7) . . ?
C5 C6 C7 117.0(7) . . ?
C5 C6 C8 120.8(7) . . ?
C7 C6 C8 122.1(7) . . ?
C6 C7 C1 121.6(8) . . ?
C9 C8 C10 119.2(8) . . ?
C9 C8 C6 123.1(7) . . ?
C10 C8 C6 117.7(8) . . ?
C8 C9 C10 118.2(7) . 5_566 ?
C8 C9 C11 122.6(7) . . ?
C10 C9 C11 119.1(8) 5_566 . ?
C9 C10 C8 122.6(8) 5_566 . ?
C14 N1 C12 116.1(11) . . ?
C14 N1 C13 126.5(16) . . ?
C12 N1 C13 116.6(17) . . ?
O3 C14 N1 115.8(14) . . ?
C3 O1 Pb1 101.2(5) . . ?
C3 O2 Pb1 85.7(5) . . ?
C14 O3 Pb1 130.8(8) . . ?
O3 Pb1 O1 80.45(19) . . ?
O3 Pb1 O1 80.45(19) . 6_557 ?
O1 Pb1 O1 76.9(3) . 6_557 ?
O3 Pb1 O2 125.64(14) . 6_557 ?
O1 Pb1 O2 106.08(19) . 6_557 ?
O1 Pb1 O2 50.89(17) 6_557 6_557 ?
O3 Pb1 O2 125.64(14) . . ?
O1 Pb1 O2 50.89(17) . . ?
O1 Pb1 O2 106.08(19) 6_557 . ?
O2 Pb1 O2 93.7(3) 6_557 . ?

_refine_diff_density_max         0.959
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.153

####################################################################### 
# 
# 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_643
_database_code_depnum_ccdc_archive 'CCDC 1426076'
_audit_update_record             
;
2016-04-24 deposited with the CCDC.
2016-05-30 downloaded from the CCDC.
;
_audit_creation_date             2016-04-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C80 H48 O16 Pb4)'
_chemical_formula_sum            'C20 H12 O4 Pb'
_chemical_formula_weight         523.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Co'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/c 1'
_space_group_name_Hall           '-I 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   7.7028(3)
_cell_length_b                   5.3856(2)
_cell_length_c                   35.9661(15)
_cell_angle_alpha                90
_cell_angle_beta                 95.458(4)
_cell_angle_gamma                90
_cell_volume                     1485.25(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3146
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      28.2230
_cell_measurement_theta_min      3.4100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.383
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            5131
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.918
_diffrn_reflns_theta_min         3.414
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector_area_resol_mean 16.0450
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   31.00   61.00   1.0000    2.1100
omega____ theta____ kappa____ phi______ frames
    -       18.9813  -99.0000   30.0000 30

#__ type_ start__ end____ width___ exp.time_
  2 omega   36.00   97.00   1.0000    2.1100
omega____ theta____ kappa____ phi______ frames
    -       18.9813  178.0000    0.0000 61

#__ type_ start__ end____ width___ exp.time_
  3 omega    8.00   92.00   1.0000    2.1100
omega____ theta____ kappa____ phi______ frames
    -       18.9813   38.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega  -51.00    2.00   1.0000    2.1100
omega____ theta____ kappa____ phi______ frames
    -       18.9813  -38.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00   74.00   1.0000    2.1100
omega____ theta____ kappa____ phi______ frames
    -       18.9813  178.0000 -120.0000 39

#__ type_ start__ end____ width___ exp.time_
  6 omega  -13.00   90.00   1.0000    2.1100
omega____ theta____ kappa____ phi______ frames
    -       18.9813   77.0000 -180.0000 103
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0260120000
_diffrn_orient_matrix_UB_12      -0.1263340000
_diffrn_orient_matrix_UB_13      0.0007438000
_diffrn_orient_matrix_UB_21      -0.0310786000
_diffrn_orient_matrix_UB_22      -0.0141357000
_diffrn_orient_matrix_UB_23      -0.0190970000
_diffrn_orient_matrix_UB_31      0.0831411000
_diffrn_orient_matrix_UB_32      0.0342612000
_diffrn_orient_matrix_UB_33      -0.0052592000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1676
_reflns_number_total             1742
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXL (Sheldrick, 2015)'
_refine_diff_density_max         1.011
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1742
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0166P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0555
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C11(H11), C12(H12), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb -0.5000 0.43180(4) 0.2500 0.01776(9) Uani 1 2 d S T P . .
O1 O -0.2189(5) 0.4205(5) 0.21803(10) 0.0279(8) Uani 1 1 d . . . . .
O2 O -0.0779(6) 0.7621(7) 0.20369(11) 0.0529(12) Uani 1 1 d . . . . .
C2 C -0.3559(5) 0.5096(7) 0.07789(12) 0.0138(8) Uani 1 1 d . . . . .
C3 C -0.4285(6) 0.5020(7) 0.03814(12) 0.0140(9) Uani 1 1 d . . . . .
C5 C -0.1732(7) 0.5771(8) 0.19499(14) 0.0234(11) Uani 1 1 d . . . . .
C6 C -0.3302(6) 0.3402(8) 0.14094(13) 0.0206(10) Uani 1 1 d . . . . .
H6 H -0.3553 0.2141 0.1573 0.025 Uiso 1 1 calc R . . . .
C7 C -0.1902(6) 0.7243(7) 0.12916(13) 0.0194(9) Uani 1 1 d . . . . .
H7 H -0.1204 0.8581 0.1373 0.023 Uiso 1 1 calc R . . . .
C9 C -0.2517(6) 0.7077(7) 0.09202(13) 0.0195(9) Uani 1 1 d . . . . .
H9 H -0.2231 0.8323 0.0758 0.023 Uiso 1 1 calc R . . . .
C11 C -0.5374(6) 0.3131(8) 0.02382(13) 0.0219(10) Uani 1 1 d . . . . .
H11 H -0.5645 0.1841 0.0395 0.026 Uiso 1 1 calc R . . . .
C12 C -0.3936(6) 0.6888(8) 0.01284(13) 0.0230(10) Uani 1 1 d . . . . .
H12 H -0.3210 0.8193 0.0212 0.028 Uiso 1 1 calc R . . . .
C14 C -0.3912(6) 0.3236(7) 0.10376(13) 0.0189(9) Uani 1 1 d . . . . .
H14 H -0.4573 0.1864 0.0955 0.023 Uiso 1 1 calc R . . . .
C15 C -0.2308(6) 0.5445(7) 0.15452(13) 0.0163(9) Uani 1 1 d . . . . .


_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 2.547(4) 2_455 ?
Pb1 O1 2.719(3) 7_455 ?
Pb1 O1 2.719(3) 8_455 ?
Pb1 O1 2.547(4) . ?
Pb1 O2 2.379(4) 8_465 ?
Pb1 O2 2.379(4) 7_465 ?
O1 Pb1 2.719(3) 7_455 ?
O1 C5 1.256(6) . ?
O2 Pb1 2.379(4) 7_465 ?
O2 C5 1.260(5) . ?
C2 C3 1.485(6) . ?
C2 C9 1.401(6) . ?
C2 C14 1.411(6) . ?
C3 C11 1.387(6) . ?
C3 C12 1.400(6) . ?
C5 C15 1.491(7) . ?
C6 C14 1.377(6) . ?
C6 C15 1.401(6) . ?
C7 C9 1.377(6) . ?
C7 C15 1.386(6) . ?
C11 C12 1.374(6) 5_465 ?
C12 C11 1.374(6) 5_465 ?

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 O1 177.26(13) 2_455 . ?
O1 Pb1 O1 108.17(11) 2_455 7_455 ?
O1 Pb1 O1 108.17(11) . 8_455 ?
O1 Pb1 O1 91.52(14) 8_455 7_455 ?
O1 Pb1 O1 69.80(12) . 7_455 ?
O1 Pb1 O1 69.80(12) 2_455 8_455 ?
O2 Pb1 O1 152.15(13) 8_465 7_455 ?
O2 Pb1 O1 82.48(13) 7_465 2_455 ?
O2 Pb1 O1 99.45(13) 7_465 . ?
O2 Pb1 O1 99.44(13) 8_465 2_455 ?
O2 Pb1 O1 94.73(13) 7_465 7_455 ?
O2 Pb1 O1 94.73(13) 8_465 8_455 ?
O2 Pb1 O1 152.15(13) 7_465 8_455 ?
O2 Pb1 O1 82.47(13) 8_465 . ?
O2 Pb1 O2 92.3(2) 7_465 8_465 ?
Pb1 O1 Pb1 110.20(12) . 7_455 ?
C5 O1 Pb1 123.1(3) . 7_455 ?
C5 O1 Pb1 125.8(3) . . ?
C5 O2 Pb1 145.5(4) . 7_465 ?
C9 C2 C3 121.3(4) . . ?
C9 C2 C14 116.2(4) . . ?
C14 C2 C3 122.5(4) . . ?
C11 C3 C2 122.5(4) . . ?
C11 C3 C12 115.6(4) . . ?
C12 C3 C2 121.9(4) . . ?
O1 C5 O2 124.1(5) . . ?
O1 C5 C15 119.3(4) . . ?
O2 C5 C15 116.6(4) . . ?
C14 C6 C15 120.9(4) . . ?
C9 C7 C15 121.0(4) . . ?
C7 C9 C2 122.2(4) . . ?
C12 C11 C3 121.8(4) 5_465 . ?
C11 C12 C3 122.6(4) 5_465 . ?
C6 C14 C2 121.7(4) . . ?
C6 C15 C5 122.3(4) . . ?
C7 C15 C5 119.7(4) . . ?
C7 C15 C6 118.0(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1426077'
_audit_update_record             
;
2016-05-21 deposited with the CCDC.
2016-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H23 N O5 Pb'
_chemical_formula_sum            'C25 H23 N O5 Pb'
_chemical_formula_weight         624.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/c 1'
_space_group_name_Hall           '-I 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   16.7340(6)
_cell_length_b                   8.0020(2)
_cell_length_c                   34.8764(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.383(3)
_cell_angle_gamma                90
_cell_volume                     4578.3(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4039
_cell_measurement_theta_min      3.6810
_cell_measurement_theta_max      28.4060

_exptl_crystal_description       needle-shaped
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_F_000             2416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    7.406
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67892
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.710
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_reflns_number            9829
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.956
_diffrn_reflns_theta_max         26.343
_diffrn_reflns_theta_full        25.214
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4664
_reflns_number_gt                3753
_reflns_threshold_expression     'I > 2σ(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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0185P)²+8.0261P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         4664
_refine_ls_number_parameters     420
_refine_ls_number_restraints     467
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0622
_refine_ls_wR_factor_gt          0.0568
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.71272(2) 0.59870(2) 0.49561(2) 0.03931(7) Uani 1 1 d D . . . .
O1 O 0.7134(2) 0.3581(4) 0.45287(10) 0.0568(10) Uani 1 1 d . . . . .
O2 O 0.6111(2) 0.5233(5) 0.42886(11) 0.0632(11) Uani 1 1 d . . . . .
O3 O 0.6172(3) 0.4993(6) 0.54190(13) 0.0763(14) Uani 1 1 d . . . . .
O4 O 0.7329(2) 0.3691(4) 0.54438(10) 0.0493(9) Uani 1 1 d . . . . .
O5 O 0.8626(4) 0.5452(11) 0.5019(3) 0.070(2) Uani 0.6125 1 d D U P A 1
N1 N 0.9656(6) 0.5672(12) 0.5536(3) 0.063(2) Uani 0.6125 1 d D U P A 1
C1 C 0.6558(3) 0.4034(7) 0.42506(14) 0.0430(12) Uani 1 1 d . . . . .
C5 C 0.6409(6) 0.1605(12) 0.31469(19) 0.041(2) Uani 0.5016 1 d DG U P B 1
C4 C 0.7082(5) 0.1320(10) 0.3444(2) 0.041(2) Uani 0.5016 1 d G U P B 1
H4 H 0.7499 0.0624 0.3400 0.050 Uiso 0.5016 1 calc R U P B 1
C3 C 0.7130(5) 0.2077(11) 0.3807(2) 0.039(2) Uani 0.5016 1 d G U P B 1
H3 H 0.7580 0.1887 0.4005 0.047 Uiso 0.5016 1 calc R U P B 1
C2 C 0.6505(6) 0.3118(11) 0.3872(2) 0.037(2) Uani 0.5016 1 d G U P B 1
C7 C 0.5833(6) 0.3402(11) 0.3575(3) 0.034(2) Uani 0.5016 1 d G U P B 1
H7 H 0.5415 0.4099 0.3619 0.040 Uiso 0.5016 1 calc R U P B 1
C6 C 0.5785(5) 0.2646(13) 0.3212(2) 0.040(2) Uani 0.5016 1 d G U P B 1
H6 H 0.5335 0.2836 0.3014 0.047 Uiso 0.5016 1 calc R U P B 1
C8 C 0.6421(5) 0.0824(10) 0.2749(2) 0.028(2) Uani 0.5016 1 d DG U P B 1
C9 C 0.6455(4) -0.0911(10) 0.27414(16) 0.037(2) Uani 0.5016 1 d G U P B 1
H9 H 0.6464 -0.1520 0.2969 0.045 Uiso 0.5016 1 calc R U P B 1
C12 C 0.6475(4) -0.1736(7) 0.2393(2) 0.034(2) Uani 0.5016 1 d DG U P B 1
C13 C 0.6461(5) -0.0826(12) 0.20519(16) 0.031(2) Uani 0.5016 1 d DG U P B 1
C14 C 0.6427(6) 0.0909(11) 0.2060(2) 0.037(2) Uani 0.5016 1 d G U P B 1
H14 H 0.6418 0.1517 0.1832 0.045 Uiso 0.5016 1 calc R U P B 1
C16 C 0.6407(4) 0.1734(7) 0.2409(3) 0.039(2) Uani 0.5016 1 d DG U P B 1
C10 C 0.5866(5) -0.2266(12) 0.2998(3) 0.056(3) Uani 0.4984 1 d D . P B 2
H10A H 0.6367 -0.2707 0.3145 0.084 Uiso 0.4984 1 calc R U P B 2
H10B H 0.5530 -0.3167 0.2877 0.084 Uiso 0.4984 1 calc R U P B 2
H10C H 0.5586 -0.1667 0.3170 0.084 Uiso 0.4984 1 calc R U P B 2
C11 C 0.6530(6) -0.3658(10) 0.2407(3) 0.057(3) Uani 0.5016 1 d D . P B 1
H11A H 0.6790 -0.4007 0.2664 0.085 Uiso 0.5016 1 calc R U P B 1
H11B H 0.6842 -0.4040 0.2220 0.085 Uiso 0.5016 1 calc R U P B 1
H11C H 0.5991 -0.4125 0.2344 0.085 Uiso 0.5016 1 calc R U P B 1
C15 C 0.6566(6) 0.2214(13) 0.1779(3) 0.059(3) Uani 0.4984 1 d D . P B 2
H15A H 0.7119 0.2593 0.1852 0.088 Uiso 0.4984 1 calc R U P B 2
H15B H 0.6204 0.3154 0.1762 0.088 Uiso 0.4984 1 calc R U P B 2
H15C H 0.6490 0.1665 0.1529 0.088 Uiso 0.4984 1 calc R U P B 2
C17 C 0.6377(6) 0.3662(10) 0.2390(3) 0.048(3) Uani 0.5016 1 d D . P B 1
H17A H 0.5877 0.4046 0.2455 0.072 Uiso 0.5016 1 calc R U P B 1
H17B H 0.6405 0.4025 0.2131 0.072 Uiso 0.5016 1 calc R U P B 1
H17C H 0.6830 0.4114 0.2573 0.072 Uiso 0.5016 1 calc R U P B 1
C18 C 0.6437(3) -0.1600(6) 0.16565(13) 0.0400(12) Uani 1 1 d D . . . .
C19 C 0.5881(3) -0.2770(8) 0.14741(16) 0.0600(17) Uani 1 1 d . . . . .
H19 H 0.5444 -0.3055 0.1589 0.072 Uiso 1 1 calc R U . . .
C20 C 0.5953(3) -0.3530(7) 0.11275(16) 0.0540(15) Uani 1 1 d . . . . .
H20 H 0.5564 -0.4299 0.1011 0.065 Uiso 1 1 calc R U . . .
C21 C 0.6608(3) -0.3145(6) 0.09534(13) 0.0368(11) Uani 1 1 d . . . . .
C22 C 0.7177(3) -0.2013(6) 0.11333(14) 0.0419(12) Uani 1 1 d . . . . .
H22 H 0.7624 -0.1762 0.1022 0.050 Uiso 1 1 calc R U . . .
C23 C 0.7093(3) -0.1244(6) 0.14787(14) 0.0412(12) Uani 1 1 d . . . . .
H23 H 0.7482 -0.0472 0.1594 0.049 Uiso 1 1 calc R U . . .
C24 C 0.6697(3) 0.3986(6) 0.55793(15) 0.0421(12) Uani 1 1 d . . . . .
C25 C 0.9212(6) 0.6219(14) 0.5189(3) 0.069(2) Uani 0.6125 1 d D U P A 1
H25 H 0.9363 0.7203 0.5081 0.083 Uiso 0.6125 1 calc R U P A 1
C26 C 1.0404(9) 0.616(2) 0.5752(5) 0.095(5) Uani 0.6125 1 d D U P A 1
H26A H 1.0764 0.5211 0.5791 0.142 Uiso 0.6125 1 calc R U P A 1
H26B H 1.0334 0.6578 0.6001 0.142 Uiso 0.6125 1 calc R U P A 1
H26C H 1.0632 0.7014 0.5614 0.142 Uiso 0.6125 1 calc R U P A 1
C27 C 0.9453(7) 0.4302(13) 0.5742(4) 0.100(4) Uani 0.6125 1 d D U P A 1
H27A H 0.8875 0.4290 0.5730 0.150 Uiso 0.6125 1 calc R U P A 1
H27B H 0.9732 0.4374 0.6010 0.150 Uiso 0.6125 1 calc R U P A 1
H27C H 0.9612 0.3293 0.5628 0.150 Uiso 0.6125 1 calc R U P A 1
O5A O 0.8560(5) 0.4814(19) 0.5080(5) 0.073(3) Uani 0.3875 1 d D U P A 2
C25A C 0.9160(9) 0.491(2) 0.5343(5) 0.078(3) Uani 0.3875 1 d D U P A 2
H25A H 0.9215 0.4059 0.5528 0.093 Uiso 0.3875 1 calc R U P A 2
N1A N 0.9769(10) 0.6112(19) 0.5407(5) 0.069(3) Uani 0.3875 1 d D U P A 2
C27A C 0.9792(10) 0.730(2) 0.5115(4) 0.078(4) Uani 0.3875 1 d D U P A 2
H27D H 0.9340 0.7129 0.4902 0.117 Uiso 0.3875 1 calc R U P A 2
H27E H 1.0293 0.7193 0.5023 0.117 Uiso 0.3875 1 calc R U P A 2
H27F H 0.9759 0.8403 0.5221 0.117 Uiso 0.3875 1 calc R U P A 2
C26A C 1.0401(14) 0.674(3) 0.5693(6) 0.074(5) Uani 0.3875 1 d D U P A 2
H26D H 1.0296 0.6485 0.5948 0.111 Uiso 0.3875 1 calc R U P A 2
H26E H 1.0435 0.7929 0.5664 0.111 Uiso 0.3875 1 calc R U P A 2
H26F H 1.0907 0.6237 0.5665 0.111 Uiso 0.3875 1 calc R U P A 2
C8A C 0.6171(4) 0.0632(11) 0.27463(18) 0.035(3) Uani 0.4984 1 d DG . P B 2
C9A C 0.6051(3) -0.1071(10) 0.26802(17) 0.034(2) Uani 0.4984 1 d DG U P B 2
C12A C 0.6097(4) -0.1746(8) 0.2318(2) 0.035(2) Uani 0.4984 1 d G U P B 2
H12A H 0.6017 -0.2886 0.2274 0.042 Uiso 0.4984 1 calc R U P B 2
C13A C 0.6261(5) -0.0719(12) 0.20217(15) 0.034(3) Uani 0.4984 1 d DG . P B 2
C14A C 0.6381(4) 0.0984(11) 0.2088(2) 0.039(2) Uani 0.4984 1 d DG U P B 2
C16A C 0.6336(5) 0.1660(7) 0.2450(3) 0.039(2) Uani 0.4984 1 d G U P B 2
H16A H 0.6416 0.2799 0.2494 0.047 Uiso 0.4984 1 calc R U P B 2
C5A C 0.6247(6) 0.1481(11) 0.31471(19) 0.042(2) Uani 0.4984 1 d DG U P B 2
C4A C 0.6749(5) 0.0817(9) 0.3477(2) 0.043(2) Uani 0.4984 1 d G U P B 2
H4A H 0.7025 -0.0180 0.3460 0.051 Uiso 0.4984 1 calc R U P B 2
C3A C 0.6840(5) 0.1645(10) 0.38336(19) 0.040(2) Uani 0.4984 1 d G U P B 2
H3A H 0.7176 0.1201 0.4054 0.048 Uiso 0.4984 1 calc R U P B 2
C2A C 0.6427(6) 0.3135(10) 0.3860(2) 0.036(2) Uani 0.4984 1 d G U P B 2
C7A C 0.5925(6) 0.3799(9) 0.3530(3) 0.036(2) Uani 0.4984 1 d G U P B 2
H7A H 0.5649 0.4796 0.3547 0.043 Uiso 0.4984 1 calc R U P B 2
C6A C 0.5835(6) 0.2971(12) 0.3173(2) 0.038(2) Uani 0.4984 1 d G U P B 2
H6A H 0.5499 0.3415 0.2953 0.046 Uiso 0.4984 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 O1 2.436(3) . ?
Pb1 O4 2.481(3) . ?
Pb1 O5 2.511(6) . ?
Pb1 O5A 2.531(8) . ?
Pb1 O3 2.610(4) . ?
Pb1 O2 2.667(4) . ?
O1 C1 1.277(6) . ?
O2 C1 1.240(6) . ?
O3 C24 1.240(6) . ?
O4 C24 1.263(6) . ?
O5 C25 1.209(10) . ?
N1 C25 1.361(7) . ?
N1 C26 1.382(7) . ?
N1 C27 1.389(7) . ?
C1 C2 1.497(7) . ?
C1 C2A 1.518(8) . ?
C5 C4 1.3900 . ?
C5 C6 1.3900 . ?
C5 C8 1.524(5) . ?
C4 C3 1.3900 . ?
C4 H4 0.9300 . ?
C3 C2 1.3900 . ?
C3 H3 0.9300 . ?
C2 C7 1.3900 . ?
C7 C6 1.3900 . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C8 C9 1.3900 . ?
C8 C16 1.3900 . ?
C9 C12 1.3900 . ?
C9 H9 0.9300 . ?
C12 C13 1.3900 . ?
C12 C11 1.541(7) . ?
C13 C14 1.3900 . ?
C13 C18 1.505(6) . ?
C14 C16 1.3900 . ?
C14 H14 0.9300 . ?
C16 C17 1.545(7) . ?
C10 C9A 1.541(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C15 C14A 1.535(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.384(7) . ?
C18 C23 1.392(6) . ?
C18 C13A 1.534(6) . ?
C19 C20 1.380(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.387(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.374(7) . ?
C21 C24 1.501(6) 6 ?
C22 C23 1.385(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C21 1.501(6) 6_556 ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
O5A C25A 1.221(11) . ?
C25A N1A 1.386(8) . ?
C25A H25A 0.9300 . ?
N1A C26A 1.397(8) . ?
N1A C27A 1.400(8) . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
C8A C9A 1.3900 . ?
C8A C16A 1.3900 . ?
C8A C5A 1.537(5) . ?
C9A C12A 1.3900 . ?
C12A C13A 1.3900 . ?
C12A H12A 0.9300 . ?
C13A C14A 1.3900 . ?
C14A C16A 1.3900 . ?
C16A H16A 0.9300 . ?
C5A C4A 1.3900 . ?
C5A C6A 1.3900 . ?
C4A C3A 1.3900 . ?
C4A H4A 0.9300 . ?
C3A C2A 1.3900 . ?
C3A H3A 0.9300 . ?
C2A C7A 1.3900 . ?
C7A C6A 1.3900 . ?
C7A H7A 0.9300 . ?
C6A H6A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pb1 O4 79.50(12) . . ?
O1 Pb1 O5 78.1(3) . . ?
O4 Pb1 O5 79.4(2) . . ?
O1 Pb1 O5A 72.1(4) . . ?
O4 Pb1 O5A 67.2(4) . . ?
O1 Pb1 O3 102.40(15) . . ?
O4 Pb1 O3 50.75(11) . . ?
O5 Pb1 O3 128.1(2) . . ?
O5A Pb1 O3 117.1(4) . . ?
O1 Pb1 O2 50.66(12) . . ?
O4 Pb1 O2 114.06(13) . . ?
O5 Pb1 O2 119.4(3) . . ?
O5A Pb1 O2 119.0(4) . . ?
O3 Pb1 O2 96.21(14) . . ?
C1 O1 Pb1 98.4(3) . . ?
C1 O2 Pb1 88.5(3) . . ?
C24 O3 Pb1 90.7(3) . . ?
C24 O4 Pb1 96.2(3) . . ?
C25 O5 Pb1 131.0(8) . . ?
C25 N1 C26 132.2(10) . . ?
C25 N1 C27 124.5(10) . . ?
C26 N1 C27 103.1(7) . . ?
O2 C1 O1 121.3(5) . . ?
O2 C1 C2 122.8(6) . . ?
O1 C1 C2 115.8(6) . . ?
O2 C1 C2A 118.6(6) . . ?
O1 C1 C2A 120.1(6) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C8 117.2(7) . . ?
C6 C5 C8 122.7(7) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 121.5(7) . . ?
C7 C2 C1 118.4(7) . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C9 C8 C16 120.0 . . ?
C9 C8 C5 115.8(7) . . ?
C16 C8 C5 124.2(7) . . ?
C12 C9 C8 120.0 . . ?
C12 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C12 C13 120.0 . . ?
C9 C12 C11 117.3(7) . . ?
C13 C12 C11 122.7(7) . . ?
C14 C13 C12 120.0 . . ?
C14 C13 C18 115.8(7) . . ?
C12 C13 C18 124.1(7) . . ?
C16 C14 C13 120.0 . . ?
C16 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C16 C8 120.0 . . ?
C14 C16 C17 116.4(8) . . ?
C8 C16 C17 123.6(8) . . ?
C9A C10 H10A 109.5 . . ?
C9A C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9A C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14A C15 H15A 109.5 . . ?
C14A C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14A C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 116.8(4) . . ?
C19 C18 C13 126.4(5) . . ?
C23 C18 C13 116.3(5) . . ?
C19 C18 C13A 118.1(5) . . ?
C23 C18 C13A 125.0(5) . . ?
C20 C19 C18 122.3(4) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C19 C20 C21 119.9(5) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 118.9(4) . . ?
C22 C21 C24 120.9(4) . 6 ?
C20 C21 C24 120.2(5) . 6 ?
C21 C22 C23 120.7(4) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C18 121.4(4) . . ?
C22 C23 H23 119.3 . . ?
C18 C23 H23 119.3 . . ?
O3 C24 O4 121.5(5) . . ?
O3 C24 C21 120.0(5) . 6_556 ?
O4 C24 C21 118.4(5) . 6_556 ?
O5 C25 N1 121.4(12) . . ?
O5 C25 H25 119.3 . . ?
N1 C25 H25 119.3 . . ?
N1 C26 H26A 109.5 . . ?
N1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25A O5A Pb1 135.6(14) . . ?
O5A C25A N1A 129.4(19) . . ?
O5A C25A H25A 115.3 . . ?
N1A C25A H25A 115.3 . . ?
C25A N1A C26A 142.5(15) . . ?
C25A N1A C27A 118.6(15) . . ?
C26A N1A C27A 98.6(8) . . ?
N1A C27A H27D 109.5 . . ?
N1A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
N1A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
N1A C26A H26D 109.5 . . ?
N1A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
N1A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C9A C8A C16A 120.0 . . ?
C9A C8A C5A 124.6(7) . . ?
C16A C8A C5A 115.0(7) . . ?
C8A C9A C12A 120.0 . . ?
C8A C9A C10 122.1(7) . . ?
C12A C9A C10 117.9(7) . . ?
C13A C12A C9A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C9A C12A H12A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A C18 116.4(7) . . ?
C14A C13A C18 122.9(7) . . ?
C13A C14A C16A 120.0 . . ?
C13A C14A C15 123.7(8) . . ?
C16A C14A C15 116.3(8) . . ?
C14A C16A C8A 120.0 . . ?
C14A C16A H16A 120.0 . . ?
C8A C16A H16A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A C8A 120.8(7) . . ?
C6A C5A C8A 119.1(7) . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C7A C2A C3A 120.0 . . ?
C7A C2A C1 121.3(7) . . ?
C3A C2A C1 118.7(7) . . ?
C6A C7A C2A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C2A C7A H7A 120.0 . . ?
C7A C6A C5A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C5A C6A H6A 120.0 . . ?

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 O2 C1 O1 10.4(5) . . . . ?
Pb1 O2 C1 C2 -164.8(6) . . . . ?
Pb1 O2 C1 C2A -167.8(5) . . . . ?
Pb1 O1 C1 O2 -11.5(5) . . . . ?
Pb1 O1 C1 C2 164.0(5) . . . . ?
Pb1 O1 C1 C2A 166.6(5) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C8 C5 C4 C3 176.2(8) . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C4 C3 C2 C7 0.0 . . . . ?
C4 C3 C2 C1 -176.3(8) . . . . ?
O2 C1 C2 C3 163.6(5) . . . . ?
O1 C1 C2 C3 -11.8(8) . . . . ?
O2 C1 C2 C7 -12.8(8) . . . . ?
O1 C1 C2 C7 171.8(5) . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 176.4(7) . . . . ?
C2 C7 C6 C5 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C8 C5 C6 C7 -176.0(8) . . . . ?
C4 C5 C8 C9 61.9(7) . . . . ?
C6 C5 C8 C9 -122.0(5) . . . . ?
C4 C5 C8 C16 -117.6(6) . . . . ?
C6 C5 C8 C16 58.5(8) . . . . ?
C16 C8 C9 C12 0.0 . . . . ?
C5 C8 C9 C12 -179.5(7) . . . . ?
C8 C9 C12 C13 0.0 . . . . ?
C8 C9 C12 C11 178.8(4) . . . . ?
C9 C12 C13 C14 0.0 . . . . ?
C11 C12 C13 C14 -178.7(5) . . . . ?
C9 C12 C13 C18 -176.8(7) . . . . ?
C11 C12 C13 C18 4.5(8) . . . . ?
C12 C13 C14 C16 0.0 . . . . ?
C18 C13 C14 C16 177.0(7) . . . . ?
C13 C14 C16 C8 0.0 . . . . ?
C13 C14 C16 C17 179.5(4) . . . . ?
C9 C8 C16 C14 0.0 . . . . ?
C5 C8 C16 C14 179.5(8) . . . . ?
C9 C8 C16 C17 -179.5(5) . . . . ?
C5 C8 C16 C17 0.0(8) . . . . ?
C14 C13 C18 C19 -123.6(6) . . . . ?
C12 C13 C18 C19 53.3(9) . . . . ?
C14 C13 C18 C23 64.3(6) . . . . ?
C12 C13 C18 C23 -118.8(6) . . . . ?
C23 C18 C19 C20 -1.5(9) . . . . ?
C13 C18 C19 C20 -173.6(7) . . . . ?
C13A C18 C19 C20 174.8(6) . . . . ?
C18 C19 C20 C21 1.0(10) . . . . ?
C19 C20 C21 C22 0.4(8) . . . . ?
C19 C20 C21 C24 179.1(5) . . . 6 ?
C20 C21 C22 C23 -1.2(8) . . . . ?
C24 C21 C22 C23 -179.9(5) 6 . . . ?
C21 C22 C23 C18 0.7(8) . . . . ?
C19 C18 C23 C22 0.7(8) . . . . ?
C13 C18 C23 C22 173.6(6) . . . . ?
C13A C18 C23 C22 -175.4(6) . . . . ?
Pb1 O3 C24 O4 -9.4(5) . . . . ?
Pb1 O3 C24 C21 167.8(4) . . . 6_556 ?
Pb1 O4 C24 O3 9.9(6) . . . . ?
Pb1 O4 C24 C21 -167.3(4) . . . 6_556 ?
Pb1 O5 C25 N1 103.6(12) . . . . ?
C26 N1 C25 O5 168.3(16) . . . . ?
C27 N1 C25 O5 -5.5(19) . . . . ?
Pb1 O5A C25A N1A -86(3) . . . . ?
O5A C25A N1A C26A 163(3) . . . . ?
O5A C25A N1A C27A -9(3) . . . . ?
C16A C8A C9A C12A 0.0 . . . . ?
C5A C8A C9A C12A -171.6(7) . . . . ?
C16A C8A C9A C10 -179.92(14) . . . . ?
C5A C8A C9A C10 8.5(8) . . . . ?
C8A C9A C12A C13A 0.0 . . . . ?
C10 C9A C12A C13A 179.93(13) . . . . ?
C9A C12A C13A C14A 0.0 . . . . ?
C9A C12A C13A C18 170.4(6) . . . . ?
C19 C18 C13A C12A 52.4(6) . . . . ?
C23 C18 C13A C12A -131.6(5) . . . . ?
C19 C18 C13A C14A -137.5(5) . . . . ?
C23 C18 C13A C14A 38.5(8) . . . . ?
C12A C13A C14A C16A 0.0 . . . . ?
C18 C13A C14A C16A -169.7(6) . . . . ?
C12A C13A C14A C15 179.98(17) . . . . ?
C18 C13A C14A C15 10.2(6) . . . . ?
C13A C14A C16A C8A 0.0 . . . . ?
C15 C14A C16A C8A -179.99(15) . . . . ?
C9A C8A C16A C14A 0.0 . . . . ?
C5A C8A C16A C14A 172.4(7) . . . . ?
C9A C8A C5A C4A 46.8(9) . . . . ?
C16A C8A C5A C4A -125.2(5) . . . . ?
C9A C8A C5A C6A -136.2(5) . . . . ?
C16A C8A C5A C6A 51.8(6) . . . . ?
C6A C5A C4A C3A 0.0 . . . . ?
C8A C5A C4A C3A 177.0(8) . . . . ?
C5A C4A C3A C2A 0.0 . . . . ?
C4A C3A C2A C7A 0.0 . . . . ?
C4A C3A C2A C1 -178.2(7) . . . . ?
O2 C1 C2A C7A 11.5(8) . . . . ?
O1 C1 C2A C7A -166.6(5) . . . . ?
O2 C1 C2A C3A -170.3(5) . . . . ?
O1 C1 C2A C3A 11.6(8) . . . . ?
C3A C2A C7A C6A 0.0 . . . . ?
C1 C2A C7A C6A 178.2(8) . . . . ?
C2A C7A C6A C5A 0.0 . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C8A C5A C6A C7A -177.0(8) . . . . ?

_refine_diff_density_max         1.513
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_dai-564
_database_code_depnum_ccdc_archive 'CCDC 1426078'
_audit_update_record             
;
2016-04-24 deposited with the CCDC.
2016-05-30 downloaded from the CCDC.
;
_audit_creation_date             2016-04-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.25(C96 H48 Cl8 N16 O32 Pb12)'
_chemical_formula_sum            'C24 H12 Cl2 N4 O8 Pb3'
_chemical_formula_weight         1176.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Pb'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.6153(5)
_cell_length_b                   7.10613(16)
_cell_length_c                   18.5113(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.072(2)
_cell_angle_gamma                90
_cell_volume                     2573.76(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2442
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7830
_cell_measurement_theta_min      3.7130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    19.843
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.037
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5451
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         26.341
_diffrn_reflns_theta_min         2.921
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0450
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   60.00   90.00   1.0000   11.7400
omega____ theta____ kappa____ phi______ frames
    -       18.9813   77.0000   60.0000 30

#__ type_ start__ end____ width___ exp.time_
  2 omega   -8.00   86.00   1.0000   11.7400
omega____ theta____ kappa____ phi______ frames
    -       18.9813   38.0000 -150.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega   66.00   95.00   1.0000   11.7400
omega____ theta____ kappa____ phi______ frames
    -       18.9813 -178.0000    0.0000 29

#__ type_ start__ end____ width___ exp.time_
  4 omega  -12.00   58.00   1.0000   11.7400
omega____ theta____ kappa____ phi______ frames
    -       18.9813  -99.0000   60.0000 70

#__ type_ start__ end____ width___ exp.time_
  5 omega  -83.00  -58.00   1.0000   11.7400
omega____ theta____ kappa____ phi______ frames
    -      -19.1376  134.0000 -135.0000 25
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0356054000
_diffrn_orient_matrix_UB_12      0.0184389000
_diffrn_orient_matrix_UB_13      0.0018176000
_diffrn_orient_matrix_UB_21      0.0067129000
_diffrn_orient_matrix_UB_22      -0.0968527000
_diffrn_orient_matrix_UB_23      0.0064624000
_diffrn_orient_matrix_UB_31      0.0002537000
_diffrn_orient_matrix_UB_32      -0.0157031000
_diffrn_orient_matrix_UB_33      -0.0378344000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2174
_reflns_number_total             2623
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.376
_refine_diff_density_min         -1.323
_refine_diff_density_rms         0.227
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0190P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0719
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.40329(2) 0.97980(4) 0.65031(2) 0.02577(11) Uani 1 1 d . . . . .
Pb2 Pb 0.5000 0.47585(5) 0.7500 0.02042(12) Uani 1 2 d S T P . .
Cl1 Cl 0.42994(12) 0.6162(3) 0.61226(11) 0.0457(6) Uani 1 1 d . . . . .
O1 O 0.4805(3) 0.7742(8) 0.3509(3) 0.0365(14) Uani 1 1 d . . . . .
O2 O 0.3930(3) 0.7448(8) 0.2695(3) 0.0360(14) Uani 1 1 d . . . . .
O3 O 0.1751(3) 1.3289(7) 0.7744(2) 0.0304(13) Uani 1 1 d . . . . .
O4 O 0.0745(3) 1.2785(7) 0.7157(3) 0.0315(13) Uani 1 1 d . . . . .
N1 N 0.2793(3) 1.0900(8) 0.6130(3) 0.0225(14) Uani 1 1 d . . . . .
N2 N 0.3566(3) 0.9538(8) 0.5097(3) 0.0262(15) Uani 1 1 d . . . . .
C1 C 0.4182(4) 0.7893(10) 0.3317(4) 0.0252(17) Uani 1 1 d . . . . .
C2 C 0.3714(4) 0.8541(10) 0.3872(4) 0.0243(17) Uani 1 1 d . . . . .
C3 C 0.3949(4) 0.8955(10) 0.4579(4) 0.0295(18) Uani 1 1 d . . . . .
H3 H 0.4415 0.8813 0.4699 0.035 Uiso 1 1 calc R . . . .
C4 C 0.3019(4) 0.8690(10) 0.3716(4) 0.0270(18) Uani 1 1 d . . . . .
H4 H 0.2831 0.8380 0.3255 0.032 Uiso 1 1 calc R . . . .
C5 C 0.2596(4) 0.9300(10) 0.4238(3) 0.0216(16) Uani 1 1 d . . . . .
H5 H 0.2128 0.9408 0.4131 0.026 Uiso 1 1 calc R . . . .
C6 C 0.2879(4) 0.9741(9) 0.4914(4) 0.0190(16) Uani 1 1 d . . . . .
C7 C 0.2461(4) 1.0456(9) 0.5496(4) 0.0170(15) Uani 1 1 d . . . . .
C8 C 0.1757(4) 1.0672(10) 0.5393(4) 0.0246(17) Uani 1 1 d . . . . .
H8 H 0.1531 1.0365 0.4950 0.030 Uiso 1 1 calc R . . . .
C9 C 0.1393(4) 1.1344(9) 0.5951(4) 0.0225(16) Uani 1 1 d . . . . .
H9 H 0.0920 1.1459 0.5892 0.027 Uiso 1 1 calc R . . . .
C10 C 0.1744(4) 1.1847(10) 0.6602(4) 0.0220(16) Uani 1 1 d . . . . .
C11 C 0.2437(4) 1.1604(10) 0.6651(4) 0.0249(17) Uani 1 1 d . . . . .
H11 H 0.2677 1.1958 0.7081 0.030 Uiso 1 1 calc R . . . .
C12 C 0.1379(4) 1.2702(10) 0.7210(4) 0.0245(17) Uani 1 1 d . . . . .


_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 Cl1 2.738(2) . ?
Pb1 O3 2.401(5) 4_546 ?
Pb1 N1 2.601(6) . ?
Pb1 N2 2.703(6) . ?
Pb2 Cl1 2.981(2) . ?
Pb2 Cl1 2.981(2) 2_656 ?
Pb2 O1 2.626(5) 6_566 ?
Pb2 O1 2.626(5) 5_666 ?
Pb2 O2 2.665(5) 6_566 ?
Pb2 O2 2.665(5) 5_666 ?
Pb2 O4 2.701(5) 4_546 ?
Pb2 O4 2.701(5) 3_545 ?
O1 Pb2 2.626(5) 5_666 ?
O1 C1 1.253(9) . ?
O2 Pb2 2.665(5) 5_666 ?
O2 C1 1.259(9) . ?
O3 Pb1 2.401(5) 4_556 ?
O3 C12 1.257(8) . ?
O4 Pb2 2.701(5) 3_455 ?
O4 C12 1.242(8) . ?
N1 C7 1.338(9) . ?
N1 C11 1.329(8) . ?
N2 C3 1.326(9) . ?
N2 C6 1.375(10) . ?
C1 C2 1.500(9) . ?
C2 C3 1.387(10) . ?
C2 C4 1.378(11) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.387(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.368(9) . ?
C6 C7 1.489(9) . ?
C7 C8 1.390(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.381(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.393(9) . ?
C10 C11 1.368(10) . ?
C10 C12 1.504(9) . ?
C11 H11 0.9300 . ?

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
O3 Pb1 Cl1 82.52(14) 4_546 . ?
O3 Pb1 N1 70.32(17) 4_546 . ?
O3 Pb1 N2 109.96(18) 4_546 . ?
N1 Pb1 Cl1 114.07(14) . . ?
N1 Pb1 N2 61.22(19) . . ?
N2 Pb1 Cl1 75.26(13) . . ?
Cl1 Pb2 Cl1 140.91(9) . 2_656 ?
O1 Pb2 Cl1 138.88(13) 5_666 2_656 ?
O1 Pb2 Cl1 72.50(13) 5_666 . ?
O1 Pb2 Cl1 138.88(13) 6_566 . ?
O1 Pb2 Cl1 72.50(13) 6_566 2_656 ?
O1 Pb2 O1 94.8(2) 5_666 6_566 ?
O1 Pb2 O2 49.42(16) 6_566 6_566 ?
O1 Pb2 O2 49.42(16) 5_666 5_666 ?
O1 Pb2 O2 81.64(16) 6_566 5_666 ?
O1 Pb2 O2 81.64(16) 5_666 6_566 ?
O1 Pb2 O4 144.53(17) 5_666 4_546 ?
O1 Pb2 O4 105.26(15) 6_566 4_546 ?
O1 Pb2 O4 105.26(15) 5_666 3_545 ?
O1 Pb2 O4 144.53(17) 6_566 3_545 ?
O2 Pb2 Cl1 89.61(13) 6_566 . ?
O2 Pb2 Cl1 113.60(12) 6_566 2_656 ?
O2 Pb2 Cl1 89.61(13) 5_666 2_656 ?
O2 Pb2 Cl1 113.60(12) 5_666 . ?
O2 Pb2 O2 107.9(2) 6_566 5_666 ?
O2 Pb2 O4 160.87(17) 6_566 3_545 ?
O2 Pb2 O4 160.87(17) 5_666 4_546 ?
O2 Pb2 O4 89.55(17) 5_666 3_545 ?
O2 Pb2 O4 89.55(16) 6_566 4_546 ?
O4 Pb2 Cl1 75.94(12) 4_546 2_656 ?
O4 Pb2 Cl1 73.15(11) 3_545 2_656 ?
O4 Pb2 Cl1 73.15(11) 4_546 . ?
O4 Pb2 Cl1 75.94(12) 3_545 . ?
O4 Pb2 O4 74.4(2) 3_545 4_546 ?
Pb1 Cl1 Pb2 100.40(6) . . ?
C1 O1 Pb2 92.5(4) . 5_666 ?
C1 O2 Pb2 90.6(4) . 5_666 ?
C12 O3 Pb1 104.1(5) . 4_556 ?
C12 O4 Pb2 119.9(5) . 3_455 ?
C7 N1 Pb1 123.3(4) . . ?
C11 N1 Pb1 116.8(5) . . ?
C11 N1 C7 118.5(7) . . ?
C3 N2 Pb1 123.2(5) . . ?
C3 N2 C6 116.8(7) . . ?
C6 N2 Pb1 119.3(4) . . ?
O1 C1 O2 123.4(7) . . ?
O1 C1 C2 117.6(7) . . ?
O2 C1 C2 118.9(7) . . ?
C3 C2 C1 122.2(7) . . ?
C4 C2 C1 121.6(7) . . ?
C4 C2 C3 116.2(6) . . ?
N2 C3 C2 125.5(8) . . ?
N2 C3 H3 117.3 . . ?
C2 C3 H3 117.3 . . ?
C2 C4 H4 119.7 . . ?
C2 C4 C5 120.5(7) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.1(7) . . ?
C6 C5 H5 120.4 . . ?
N2 C6 C7 116.0(6) . . ?
C5 C6 N2 121.8(6) . . ?
C5 C6 C7 122.2(7) . . ?
N1 C7 C6 117.2(6) . . ?
N1 C7 C8 120.8(6) . . ?
C8 C7 C6 122.0(6) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(7) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.1(7) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 C12 121.3(7) . . ?
C11 C10 C9 116.9(6) . . ?
C11 C10 C12 121.7(7) . . ?
N1 C11 C10 124.9(7) . . ?
N1 C11 H11 117.6 . . ?
C10 C11 H11 117.6 . . ?
O3 C12 C10 116.1(7) . . ?
O4 C12 O3 124.7(7) . . ?
O4 C12 C10 119.2(7) . . ?

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 O3 C12 O4 -5.8(8) 4_556 . . . ?
Pb1 O3 C12 C10 174.2(5) 4_556 . . . ?
Pb1 N1 C7 C6 -16.4(8) . . . . ?
Pb1 N1 C7 C8 164.0(5) . . . . ?
Pb1 N1 C11 C10 -164.1(6) . . . . ?
Pb1 N2 C3 C2 170.3(6) . . . . ?
Pb1 N2 C6 C5 -168.3(5) . . . . ?
Pb1 N2 C6 C7 11.3(7) . . . . ?
Pb2 O1 C1 O2 -21.5(7) 5_666 . . . ?
Pb2 O1 C1 C2 155.1(6) 5_666 . . . ?
Pb2 O2 C1 O1 21.2(7) 5_666 . . . ?
Pb2 O2 C1 C2 -155.4(6) 5_666 . . . ?
Pb2 O4 C12 O3 -97.3(8) 3_455 . . . ?
Pb2 O4 C12 C10 82.8(7) 3_455 . . . ?
O1 C1 C2 C3 -0.4(11) . . . . ?
O1 C1 C2 C4 -177.9(7) . . . . ?
O2 C1 C2 C3 176.4(7) . . . . ?
O2 C1 C2 C4 -1.1(11) . . . . ?
N1 C7 C8 C9 -0.3(10) . . . . ?
N2 C6 C7 N1 2.5(9) . . . . ?
N2 C6 C7 C8 -177.9(6) . . . . ?
C1 C2 C3 N2 179.8(7) . . . . ?
C1 C2 C4 C5 -179.8(6) . . . . ?
C2 C4 C5 C6 -0.4(11) . . . . ?
C3 N2 C6 C5 2.4(10) . . . . ?
C3 N2 C6 C7 -178.1(6) . . . . ?
C3 C2 C4 C5 2.6(11) . . . . ?
C4 C2 C3 N2 -2.5(12) . . . . ?
C4 C5 C6 N2 -2.2(10) . . . . ?
C4 C5 C6 C7 178.2(6) . . . . ?
C5 C6 C7 N1 -177.9(6) . . . . ?
C5 C6 C7 C8 1.7(10) . . . . ?
C6 N2 C3 C2 0.1(11) . . . . ?
C6 C7 C8 C9 -179.9(6) . . . . ?
C7 N1 C11 C10 2.8(11) . . . . ?
C7 C8 C9 C10 1.9(10) . . . . ?
C8 C9 C10 C11 -1.2(10) . . . . ?
C8 C9 C10 C12 176.0(6) . . . . ?
C9 C10 C11 N1 -1.2(11) . . . . ?
C9 C10 C12 O3 -172.6(6) . . . . ?
C9 C10 C12 O4 7.3(10) . . . . ?
C11 N1 C7 C6 177.7(6) . . . . ?
C11 N1 C7 C8 -1.9(10) . . . . ?
C11 C10 C12 O3 4.4(10) . . . . ?
C11 C10 C12 O4 -175.6(7) . . . . ?
C12 C10 C11 N1 -178.4(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
