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

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

data_6
_database_code_depnum_ccdc_archive 'CCDC 2080127'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-06-04 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 21 avril 2021                                            #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C53 H77 N3 Pb Si2'
_chemical_formula_sum            'C53 H77 N3 Pb Si2'
_chemical_formula_weight         1019.54
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#


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

_cell_length_a                   12.863(4)
_cell_length_b                   13.581(5)
_cell_length_c                   16.539(6)
_cell_angle_alpha                70.105(11)
_cell_angle_beta                 79.200(12)
_cell_angle_gamma                76.778(9)
_cell_volume                     2625.9(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4781
_cell_measurement_theta_min      2.6286
_cell_measurement_theta_max      23.5065
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0360848
_diffrn_orient_matrix_UB_21      -0.0709763
_diffrn_orient_matrix_UB_31      -0.0113145
_diffrn_orient_matrix_UB_12      -0.0245303
_diffrn_orient_matrix_UB_22      -0.0083837
_diffrn_orient_matrix_UB_32      0.0752606
_diffrn_orient_matrix_UB_13      -0.0504865
_diffrn_orient_matrix_UB_23      -0.0108087
_diffrn_orient_matrix_UB_33      -0.0387095


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

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.110
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1052
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    3.293
_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  0.468
_exptl_absorpt_correction_T_max  0.696

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

# Software                   : BIS 2014.5.0.0/23-May-2014 && APEX2_2014.11-0   #
# Number of scans            :        3                                        #
# Total number of frames     :      570                                        #
# Total length of scans      :   570.00 (deg.)                                 #
# Rotation speed             :    35.00 sec./deg.                              #
# Total exposition time      :      5 h  32.5 min.                             #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Omega   35.0  1.00    35.0   105  105.0   14.9   14.5    0.0  305.3 150.0 #
#  2 Phi     35.0  1.00    35.0   360  360.0   14.9   10.4  360.0  337.0 150.0 #
#  3 Omega   35.0  1.00    35.0   105  105.0   14.9   14.5  120.0  305.3 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.33
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_uneti/neti     0.0761
_diffrn_reflns_av_r_equivalents  ?
_diffrn_reflns_number            11957
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.742
_diffrn_reflns_theta_max         27.734
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.967
_reflns_number_total             11957
_reflns_number_gt                9780
_reflns_threshold_expression     >2sigma(I)

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

;

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (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, 2020)'
;
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2021)'

#------------------------------------------------------------------------------#
#                            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)+(0.0481P)²+2.8604P] 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         11957
_refine_ls_number_parameters     509
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1100
_refine_ls_wR_factor_gt          0.1012
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.455
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.165

#------------------------------------------------------------------------------#
#               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'
N N 0.0061 0.0033 '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 0.32325(2) 0.45038(2) 0.34731(2) 0.02021(7) Uani 1 1 d . . . . .
Si1A Si 0.28201(14) 0.50059(14) 0.12103(11) 0.0345(4) Uani 0.5 1 d . . P A 1
C1A C 0.2202(17) 0.5084(15) 0.2301(13) 0.0676(9) Uani 0.5 1 d . . P A 1
H1A H 0.203928 0.587103 0.219467 0.081 Uiso 0.5 1 calc R U P A 1
C2A C 0.4208(7) 0.4247(7) 0.1057(6) 0.0676(9) Uani 0.5 1 d . . P A 1
H2A1 H 0.421478 0.348758 0.136017 0.101 Uiso 0.5 1 calc R U P A 1
H2A2 H 0.443382 0.435465 0.043788 0.101 Uiso 0.5 1 calc R U P A 1
H2A3 H 0.470356 0.449959 0.129244 0.101 Uiso 0.5 1 calc R U P A 1
C3A C 0.2901(7) 0.6420(7) 0.0615(6) 0.0676(9) Uani 0.5 1 d . . P A 1
H3A1 H 0.322040 0.648794 0.001603 0.101 Uiso 0.5 1 calc R U P A 1
H3A2 H 0.217681 0.685012 0.061650 0.101 Uiso 0.5 1 calc R U P A 1
H3A3 H 0.334843 0.666897 0.089668 0.101 Uiso 0.5 1 calc R U P A 1
C4A C 0.1976(7) 0.4595(7) 0.0620(5) 0.0676(9) Uani 0.5 1 d . . P A 1
H4A1 H 0.191051 0.384763 0.091262 0.101 Uiso 0.5 1 calc R U P A 1
H4A2 H 0.126029 0.504115 0.061297 0.101 Uiso 0.5 1 calc R U P A 1
H4A3 H 0.231611 0.467902 0.002363 0.101 Uiso 0.5 1 calc R U P A 1
Si2A Si 0.08589(13) 0.47106(13) 0.27893(11) 0.0323(4) Uani 0.5 1 d . . P A 1
C5A C 0.0427(7) 0.5155(7) 0.3782(5) 0.0676(9) Uani 0.5 1 d . . P A 1
H5A1 H 0.045288 0.591355 0.362688 0.101 Uiso 0.5 1 calc R U P A 1
H5A2 H -0.030891 0.503898 0.401614 0.101 Uiso 0.5 1 calc R U P A 1
H5A3 H 0.091254 0.474421 0.421974 0.101 Uiso 0.5 1 calc R U P A 1
C6A C 0.0779(7) 0.3286(7) 0.3157(6) 0.0676(9) Uani 0.5 1 d . . P A 1
H6A1 H 0.131161 0.288909 0.355929 0.101 Uiso 0.5 1 calc R U P A 1
H6A2 H 0.005701 0.318698 0.345054 0.101 Uiso 0.5 1 calc R U P A 1
H6A3 H 0.092640 0.302286 0.265617 0.101 Uiso 0.5 1 calc R U P A 1
C7A C -0.0162(7) 0.5419(7) 0.2033(6) 0.0676(9) Uani 0.5 1 d . . P A 1
H7A1 H -0.013899 0.618176 0.182526 0.101 Uiso 0.5 1 calc R U P A 1
H7A2 H -0.000914 0.514268 0.153891 0.101 Uiso 0.5 1 calc R U P A 1
H7A3 H -0.087853 0.530680 0.233328 0.101 Uiso 0.5 1 calc R U P A 1
Si1B Si 0.28201(14) 0.50059(14) 0.12103(11) 0.0345(4) Uani 0.5 1 d . . P A 2
C1B C 0.2297(16) 0.4656(15) 0.2353(13) 0.0676(9) Uani 0.5 1 d . . P A 2
H1B H 0.243880 0.387309 0.244101 0.081 Uiso 0.5 1 calc R U P A 2
C2B C 0.4208(7) 0.4247(7) 0.1057(6) 0.0676(9) Uani 0.5 1 d . . P A 2
H2B1 H 0.447844 0.444360 0.043911 0.101 Uiso 0.5 1 calc R U P A 2
H2B2 H 0.468050 0.441601 0.137297 0.101 Uiso 0.5 1 calc R U P A 2
H2B3 H 0.419322 0.348221 0.127841 0.101 Uiso 0.5 1 calc R U P A 2
C3B C 0.2901(7) 0.6420(7) 0.0615(6) 0.0676(9) Uani 0.5 1 d . . P A 2
H3B1 H 0.319512 0.649195 0.001038 0.101 Uiso 0.5 1 calc R U P A 2
H3B2 H 0.218006 0.685387 0.063527 0.101 Uiso 0.5 1 calc R U P A 2
H3B3 H 0.337046 0.666122 0.088356 0.101 Uiso 0.5 1 calc R U P A 2
C4B C 0.1976(7) 0.4595(7) 0.0620(5) 0.0676(9) Uani 0.5 1 d . . P A 2
H4B1 H 0.225401 0.478103 0.000319 0.101 Uiso 0.5 1 calc R U P A 2
H4B2 H 0.200140 0.382384 0.085685 0.101 Uiso 0.5 1 calc R U P A 2
H4B3 H 0.123151 0.496293 0.068918 0.101 Uiso 0.5 1 calc R U P A 2
Si2B Si 0.08589(13) 0.47106(13) 0.27893(11) 0.0323(4) Uani 0.5 1 d . . P A 2
C5B C 0.0427(7) 0.5155(7) 0.3782(5) 0.0676(9) Uani 0.5 1 d . . P A 2
H5B1 H 0.045288 0.591355 0.362688 0.101 Uiso 0.5 1 calc R U P A 2
H5B2 H -0.030891 0.503898 0.401614 0.101 Uiso 0.5 1 calc R U P A 2
H5B3 H 0.091254 0.474421 0.421974 0.101 Uiso 0.5 1 calc R U P A 2
C6B C 0.0779(7) 0.3286(7) 0.3157(6) 0.0676(9) Uani 0.5 1 d . . P A 2
H6B1 H 0.004192 0.319249 0.340950 0.101 Uiso 0.5 1 calc R U P A 2
H6B2 H 0.098198 0.300958 0.266273 0.101 Uiso 0.5 1 calc R U P A 2
H6B3 H 0.127112 0.289685 0.359377 0.101 Uiso 0.5 1 calc R U P A 2
C7B C -0.0162(7) 0.5419(7) 0.2033(6) 0.0676(9) Uani 0.5 1 d . . P A 2
H7B1 H -0.013899 0.618176 0.182526 0.101 Uiso 0.5 1 calc R U P A 2
H7B2 H -0.000914 0.514268 0.153891 0.101 Uiso 0.5 1 calc R U P A 2
H7B3 H -0.087853 0.530680 0.233328 0.101 Uiso 0.5 1 calc R U P A 2
N8 N 0.4950(3) 0.4736(3) 0.2745(3) 0.0193(9) Uani 1 1 d . . . . .
N11 N 0.3142(3) 0.6539(3) 0.3202(3) 0.0240(10) Uani 1 1 d . . . . .
C12 C 0.2252(4) 0.7071(4) 0.3669(4) 0.0247(12) Uani 1 1 d . . . . .
C13 C 0.2289(5) 0.6842(5) 0.4556(4) 0.0323(13) Uani 1 1 d . . . . .
C14 C 0.1449(6) 0.7385(6) 0.4998(5) 0.0538(19) Uani 1 1 d . . . . .
H14 H 0.145550 0.726590 0.559745 0.065 Uiso 1 1 calc R U . . .
C15 C 0.0624(6) 0.8077(6) 0.4593(6) 0.057(2) Uani 1 1 d . . . . .
H15 H 0.005887 0.842634 0.491289 0.069 Uiso 1 1 calc R U . . .
C16 C 0.0601(5) 0.8276(5) 0.3727(5) 0.0467(18) Uani 1 1 d . . . . .
H16 H 0.001915 0.876738 0.345347 0.056 Uiso 1 1 calc R U . . .
C17 C 0.1409(4) 0.7776(4) 0.3238(4) 0.0339(14) Uani 1 1 d . . . . .
C18 C 0.3219(5) 0.6111(5) 0.5004(4) 0.0384(15) Uani 1 1 d . . . . .
H18 H 0.357090 0.563135 0.464881 0.046 Uiso 1 1 calc R U . . .
C19 C 0.2896(7) 0.5409(7) 0.5897(5) 0.062(2) Uani 1 1 d . . . . .
H19A H 0.260693 0.584650 0.628030 0.093 Uiso 1 1 calc R U . . .
H19B H 0.352587 0.489283 0.611996 0.093 Uiso 1 1 calc R U . . .
H19C H 0.234486 0.503050 0.587263 0.093 Uiso 1 1 calc R U . . .
C20 C 0.4061(6) 0.6725(7) 0.5030(5) 0.061(2) Uani 1 1 d . . . . .
H20A H 0.372006 0.727798 0.530071 0.092 Uiso 1 1 calc R U . . .
H20B H 0.437764 0.705720 0.443867 0.092 Uiso 1 1 calc R U . . .
H20C H 0.462611 0.623583 0.536751 0.092 Uiso 1 1 calc R U . . .
C21 C 0.1369(5) 0.7992(5) 0.2287(5) 0.0468(18) Uani 1 1 d . . . . .
H21 H 0.183620 0.737791 0.211902 0.056 Uiso 1 1 calc R U . . .
C22 C 0.1783(6) 0.8988(7) 0.1715(5) 0.065(2) Uani 1 1 d . . . . .
H22A H 0.136367 0.960140 0.188547 0.097 Uiso 1 1 calc R U . . .
H22B H 0.171315 0.909561 0.111002 0.097 Uiso 1 1 calc R U . . .
H22C H 0.254155 0.891475 0.177997 0.097 Uiso 1 1 calc R U . . .
C23 C 0.0230(7) 0.8087(7) 0.2067(6) 0.077(3) Uani 1 1 d . . . . .
H23A H -0.009980 0.749472 0.247254 0.116 Uiso 1 1 calc R U . . .
H23B H 0.027558 0.806594 0.147444 0.116 Uiso 1 1 calc R U . . .
H23C H -0.021006 0.876240 0.211261 0.116 Uiso 1 1 calc R U . . .
C24 C 0.3861(4) 0.7083(4) 0.2781(4) 0.0241(12) Uani 1 1 d . . . . .
H24 H 0.372637 0.780083 0.278122 0.029 Uiso 1 1 calc R U . . .
C25 C 0.4860(4) 0.6746(4) 0.2302(3) 0.0214(11) Uani 1 1 d . . . . .
C26 C 0.5454(4) 0.7544(4) 0.1841(3) 0.0218(11) Uani 1 1 d . . . . .
H26 H 0.513952 0.825146 0.183331 0.026 Uiso 1 1 calc R U . . .
C27 C 0.6486(4) 0.7382(4) 0.1384(3) 0.0224(11) Uani 1 1 d . . . . .
C28 C 0.6940(4) 0.6333(4) 0.1421(3) 0.0200(11) Uani 1 1 d . . . . .
H28 H 0.763998 0.617789 0.113266 0.024 Uiso 1 1 calc R U . . .
C29 C 0.6369(4) 0.5513(4) 0.1881(3) 0.0198(11) Uani 1 1 d . . . . .
C30 C 0.5319(4) 0.5677(4) 0.2319(3) 0.0190(10) Uani 1 1 d . . . . .
C31 C 0.7046(4) 0.8323(4) 0.0897(4) 0.0251(12) Uani 1 1 d . . . . .
C32 C 0.8110(5) 0.8004(5) 0.0385(4) 0.0330(14) Uani 1 1 d . . . . .
H32A H 0.842520 0.863888 0.005733 0.049 Uiso 1 1 calc R U . . .
H32B H 0.798388 0.766679 -0.001755 0.049 Uiso 1 1 calc R U . . .
H32C H 0.860561 0.750175 0.078415 0.049 Uiso 1 1 calc R U . . .
C33 C 0.7272(6) 0.8810(5) 0.1549(4) 0.0451(17) Uani 1 1 d . . . . .
H33A H 0.773208 0.827264 0.195980 0.068 Uiso 1 1 calc R U . . .
H33B H 0.659096 0.905136 0.186458 0.068 Uiso 1 1 calc R U . . .
H33C H 0.763585 0.941666 0.123734 0.068 Uiso 1 1 calc R U . . .
C34 C 0.6322(5) 0.9166(5) 0.0277(4) 0.0456(18) Uani 1 1 d . . . . .
H34A H 0.668123 0.977707 -0.002921 0.068 Uiso 1 1 calc R U . . .
H34B H 0.564523 0.939675 0.060297 0.068 Uiso 1 1 calc R U . . .
H34C H 0.617093 0.886942 -0.014335 0.068 Uiso 1 1 calc R U . . .
N41 N 0.4082(3) 0.2508(3) 0.3542(3) 0.0211(9) Uani 1 1 d . . . . .
C42 C 0.3447(4) 0.1678(4) 0.3975(4) 0.0245(12) Uani 1 1 d . . . . .
C43 C 0.3121(5) 0.1455(4) 0.4859(4) 0.0328(14) Uani 1 1 d . . . . .
C44 C 0.2520(6) 0.0638(5) 0.5260(5) 0.0521(19) Uani 1 1 d . . . . .
H44 H 0.228441 0.046986 0.586273 0.063 Uiso 1 1 calc R U . . .
C45 C 0.2270(6) 0.0081(6) 0.4798(6) 0.066(2) Uani 1 1 d . . . . .
H45 H 0.188733 -0.048832 0.508672 0.079 Uiso 1 1 calc R U . . .
C46 C 0.2566(5) 0.0333(5) 0.3922(6) 0.0513(19) Uani 1 1 d . . . . .
H46 H 0.236348 -0.004890 0.360755 0.062 Uiso 1 1 calc R U . . .
C47 C 0.3154(4) 0.1134(5) 0.3489(4) 0.0313(13) Uani 1 1 d . . . . .
C48 C 0.3424(5) 0.2018(5) 0.5409(4) 0.0378(15) Uani 1 1 d . . . . .
H48 H 0.381313 0.259465 0.501166 0.045 Uiso 1 1 calc R U . . .
C49 C 0.4185(6) 0.1258(6) 0.6038(5) 0.058(2) Uani 1 1 d . . . . .
H49A H 0.383644 0.066449 0.641791 0.087 Uiso 1 1 calc R U . . .
H49B H 0.436857 0.163402 0.638859 0.087 Uiso 1 1 calc R U . . .
H49C H 0.484157 0.098367 0.571504 0.087 Uiso 1 1 calc R U . . .
C50 C 0.2421(6) 0.2544(6) 0.5877(5) 0.058(2) Uani 1 1 d . . . . .
H50A H 0.193421 0.300654 0.545449 0.088 Uiso 1 1 calc R U . . .
H50B H 0.263475 0.296899 0.617192 0.088 Uiso 1 1 calc R U . . .
H50C H 0.205305 0.199270 0.630406 0.088 Uiso 1 1 calc R U . . .
C51 C 0.3450(5) 0.1427(5) 0.2516(4) 0.0400(16) Uani 1 1 d . . . . .
H51 H 0.359507 0.217155 0.230086 0.048 Uiso 1 1 calc R U . . .
C52 C 0.4439(7) 0.0716(9) 0.2248(6) 0.090(2) Uani 1 1 d . . . . .
H52A H 0.505500 0.077204 0.248997 0.136 Uiso 1 1 calc R U . . .
H52B H 0.458302 0.093480 0.161514 0.136 Uiso 1 1 calc R U . . .
H52C H 0.432291 -0.002269 0.246622 0.136 Uiso 1 1 calc R U . . .
C53 C 0.2548(7) 0.1393(9) 0.2053(6) 0.090(2) Uani 1 1 d . . . . .
H53A H 0.244294 0.065633 0.220621 0.136 Uiso 1 1 calc R U . . .
H53B H 0.273858 0.167293 0.142545 0.136 Uiso 1 1 calc R U . . .
H53C H 0.188177 0.182831 0.222902 0.136 Uiso 1 1 calc R U . . .
C54 C 0.5079(4) 0.2191(4) 0.3379(4) 0.0232(11) Uani 1 1 d . . . . .
H54 H 0.532548 0.144680 0.360435 0.028 Uiso 1 1 calc R U . . .
C55 C 0.5893(4) 0.2819(4) 0.2891(3) 0.0218(11) Uani 1 1 d . . . . .
C56 C 0.6882(4) 0.2223(4) 0.2663(4) 0.0244(12) Uani 1 1 d . . . . .
H56 H 0.696255 0.146951 0.288475 0.029 Uiso 1 1 calc R U . . .
C57 C 0.7754(4) 0.2652(4) 0.2135(4) 0.0231(11) Uani 1 1 d . . . . .
C58 C 0.7629(4) 0.3751(4) 0.1838(3) 0.0218(11) Uani 1 1 d . . . . .
H58 H 0.820166 0.408034 0.147733 0.026 Uiso 1 1 calc R U . . .
C59 C 0.6673(4) 0.4381(4) 0.2063(3) 0.0192(11) Uani 1 1 d . . . . .
C60 C 0.5789(4) 0.3944(4) 0.2587(3) 0.0181(10) Uani 1 1 d . . . . .
C61 C 0.8779(4) 0.1913(4) 0.1916(4) 0.0299(13) Uani 1 1 d . . . . .
C62 C 0.9277(5) 0.1255(5) 0.2747(4) 0.0404(16) Uani 1 1 d . . . . .
H62A H 0.875981 0.083884 0.315465 0.061 Uiso 1 1 calc R U . . .
H62B H 0.946229 0.173065 0.300814 0.061 Uiso 1 1 calc R U . . .
H62C H 0.992852 0.077172 0.261205 0.061 Uiso 1 1 calc R U . . .
C63 C 0.8494(5) 0.1164(5) 0.1500(5) 0.0497(19) Uani 1 1 d . . . . .
H63A H 0.915413 0.071561 0.133125 0.074 Uiso 1 1 calc R U . . .
H63B H 0.813393 0.158863 0.098691 0.074 Uiso 1 1 calc R U . . .
H63C H 0.801414 0.071323 0.191899 0.074 Uiso 1 1 calc R U . . .
C64 C 0.9609(5) 0.2529(5) 0.1285(4) 0.0402(16) Uani 1 1 d . . . . .
H64A H 0.984140 0.296648 0.155776 0.060 Uiso 1 1 calc R U . . .
H64B H 0.928839 0.298787 0.076060 0.060 Uiso 1 1 calc R U . . .
H64C H 1.023114 0.202694 0.113227 0.060 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 C1B 2.32(2) . ?
Pb1 N8 2.344(4) . ?
Pb1 C1A 2.36(2) . ?
Pb1 N11 2.623(4) . ?
Pb1 N41 2.652(4) . ?
Si1A C3A 1.853(9) . ?
Si1A C1A 1.86(2) . ?
Si1A C2A 1.865(9) . ?
Si1A C4A 1.868(8) . ?
C1A Si2A 1.87(2) . ?
C1A H1A 1.0000 . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
Si2A C6A 1.842(9) . ?
Si2A C7A 1.854(9) . ?
Si2A C5A 1.884(8) . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
Si1B C1B 1.82(2) . ?
Si1B C3B 1.853(9) . ?
Si1B C2B 1.865(9) . ?
Si1B C4B 1.868(8) . ?
C1B Si2B 1.85(2) . ?
C1B H1B 1.0000 . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?
C4B H4B1 0.9800 . ?
C4B H4B2 0.9800 . ?
C4B H4B3 0.9800 . ?
Si2B C6B 1.842(9) . ?
Si2B C7B 1.854(9) . ?
Si2B C5B 1.884(8) . ?
C5B H5B1 0.9800 . ?
C5B H5B2 0.9800 . ?
C5B H5B3 0.9800 . ?
C6B H6B1 0.9800 . ?
C6B H6B2 0.9800 . ?
C6B H6B3 0.9800 . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
N8 C30 1.378(6) . ?
N8 C60 1.394(6) . ?
N11 C24 1.269(7) . ?
N11 C12 1.449(6) . ?
C12 C17 1.397(8) . ?
C12 C13 1.400(8) . ?
C13 C14 1.397(8) . ?
C13 C18 1.501(9) . ?
C14 C15 1.356(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.370(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(8) . ?
C16 H16 0.9500 . ?
C17 C21 1.508(9) . ?
C18 C19 1.501(10) . ?
C18 C20 1.526(9) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.510(10) . ?
C21 C23 1.541(10) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.444(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(7) . ?
C25 C30 1.429(7) . ?
C26 C27 1.409(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.395(7) . ?
C27 C31 1.518(7) . ?
C28 C29 1.396(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.416(7) . ?
C29 C59 1.436(7) . ?
C31 C34 1.518(8) . ?
C31 C32 1.524(7) . ?
C31 C33 1.541(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N41 C54 1.265(6) . ?
N41 C42 1.451(6) . ?
C42 C43 1.390(8) . ?
C42 C47 1.407(8) . ?
C43 C44 1.403(8) . ?
C43 C48 1.519(8) . ?
C44 C45 1.362(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.370(11) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(9) . ?
C46 H46 0.9500 . ?
C47 C51 1.515(9) . ?
C48 C49 1.515(9) . ?
C48 C50 1.535(9) . ?
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 C52 1.505(10) . ?
C51 C53 1.521(10) . ?
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 C55 1.448(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.404(7) . ?
C55 C60 1.419(7) . ?
C56 C57 1.395(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.385(7) . ?
C57 C61 1.530(7) . ?
C58 C59 1.395(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.409(7) . ?
C61 C64 1.525(8) . ?
C61 C62 1.527(9) . ?
C61 C63 1.542(9) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?

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
C1B Pb1 N8 101.9(5) . . ?
N8 Pb1 C1A 101.2(5) . . ?
C1B Pb1 N11 98.1(5) . . ?
N8 Pb1 N11 78.73(13) . . ?
C1A Pb1 N11 84.9(5) . . ?
C1B Pb1 N41 89.8(5) . . ?
N8 Pb1 N41 80.22(13) . . ?
C1A Pb1 N41 102.9(5) . . ?
N11 Pb1 N41 158.63(13) . . ?
C3A Si1A C1A 101.3(7) . . ?
C3A Si1A C2A 105.8(4) . . ?
C1A Si1A C2A 120.4(7) . . ?
C3A Si1A C4A 106.5(4) . . ?
C1A Si1A C4A 115.3(7) . . ?
C2A Si1A C4A 106.2(4) . . ?
Si1A C1A Si2A 122.0(11) . . ?
Si1A C1A Pb1 121.3(10) . . ?
Si2A C1A Pb1 105.0(9) . . ?
Si1A C1A H1A 101.4 . . ?
Si2A C1A H1A 101.4 . . ?
Pb1 C1A H1A 101.4 . . ?
Si1A C2A H2A1 109.5 . . ?
Si1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
Si1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
Si1A C3A H3A1 109.5 . . ?
Si1A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
Si1A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
Si1A C4A H4A1 109.5 . . ?
Si1A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
Si1A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
C6A Si2A C7A 107.6(4) . . ?
C6A Si2A C1A 117.3(6) . . ?
C7A Si2A C1A 110.8(7) . . ?
C6A Si2A C5A 105.6(4) . . ?
C7A Si2A C5A 107.4(4) . . ?
C1A Si2A C5A 107.7(7) . . ?
Si2A C5A H5A1 109.5 . . ?
Si2A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
Si2A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
Si2A C6A H6A1 109.5 . . ?
Si2A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
Si2A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
Si2A C7A H7A1 109.5 . . ?
Si2A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
Si2A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C1B Si1B C3B 118.3(7) . . ?
C1B Si1B C2B 110.4(7) . . ?
C3B Si1B C2B 105.8(4) . . ?
C1B Si1B C4B 109.0(7) . . ?
C3B Si1B C4B 106.5(4) . . ?
C2B Si1B C4B 106.2(4) . . ?
Si1B C1B Si2B 125.4(11) . . ?
Si1B C1B Pb1 125.5(10) . . ?
Si2B C1B Pb1 107.4(9) . . ?
Si1B C1B H1B 94.4 . . ?
Si2B C1B H1B 94.4 . . ?
Pb1 C1B H1B 94.4 . . ?
Si1B C2B H2B1 109.5 . . ?
Si1B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
Si1B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
Si1B C3B H3B1 109.5 . . ?
Si1B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
Si1B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
Si1B C4B H4B1 109.5 . . ?
Si1B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
Si1B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
C6B Si2B C1B 100.4(7) . . ?
C6B Si2B C7B 107.6(4) . . ?
C1B Si2B C7B 118.4(7) . . ?
C6B Si2B C5B 105.6(4) . . ?
C1B Si2B C5B 116.2(7) . . ?
C7B Si2B C5B 107.4(4) . . ?
Si2B C5B H5B1 109.5 . . ?
Si2B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
Si2B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
Si2B C6B H6B1 109.5 . . ?
Si2B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
Si2B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
Si2B C7B H7B1 109.5 . . ?
Si2B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
Si2B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C30 N8 C60 105.1(4) . . ?
C30 N8 Pb1 127.9(3) . . ?
C60 N8 Pb1 126.8(3) . . ?
C24 N11 C12 115.7(4) . . ?
C24 N11 Pb1 126.6(3) . . ?
C12 N11 Pb1 117.2(3) . . ?
C17 C12 C13 122.7(5) . . ?
C17 C12 N11 120.4(5) . . ?
C13 C12 N11 116.9(5) . . ?
C14 C13 C12 116.6(6) . . ?
C14 C13 C18 121.1(6) . . ?
C12 C13 C18 122.1(5) . . ?
C15 C14 C13 121.7(7) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 120.5(6) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 121.5(6) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C12 116.9(6) . . ?
C16 C17 C21 121.0(6) . . ?
C12 C17 C21 122.0(5) . . ?
C19 C18 C13 113.8(6) . . ?
C19 C18 C20 110.3(6) . . ?
C13 C18 C20 111.4(6) . . ?
C19 C18 H18 107.0 . . ?
C13 C18 H18 107.0 . . ?
C20 C18 H18 107.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 C22 113.6(6) . . ?
C17 C21 C23 113.2(6) . . ?
C22 C21 C23 107.1(6) . . ?
C17 C21 H21 107.5 . . ?
C22 C21 H21 107.5 . . ?
C23 C21 H21 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N11 C24 C25 127.9(5) . . ?
N11 C24 H24 116.0 . . ?
C25 C24 H24 116.0 . . ?
C26 C25 C30 118.3(5) . . ?
C26 C25 C24 115.3(4) . . ?
C30 C25 C24 126.2(5) . . ?
C25 C26 C27 124.9(5) . . ?
C25 C26 H26 117.5 . . ?
C27 C26 H26 117.5 . . ?
C28 C27 C26 116.5(5) . . ?
C28 C27 C31 123.7(5) . . ?
C26 C27 C31 119.9(5) . . ?
C27 C28 C29 120.1(5) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C30 123.5(4) . . ?
C28 C29 C59 131.1(5) . . ?
C30 C29 C59 105.3(4) . . ?
N8 C30 C29 112.1(4) . . ?
N8 C30 C25 131.1(5) . . ?
C29 C30 C25 116.6(4) . . ?
C34 C31 C27 109.7(5) . . ?
C34 C31 C32 108.8(5) . . ?
C27 C31 C32 112.2(4) . . ?
C34 C31 C33 108.4(5) . . ?
C27 C31 C33 109.2(5) . . ?
C32 C31 C33 108.5(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C54 N41 C42 115.6(4) . . ?
C54 N41 Pb1 123.3(3) . . ?
C42 N41 Pb1 119.5(3) . . ?
C43 C42 C47 121.6(5) . . ?
C43 C42 N41 119.1(5) . . ?
C47 C42 N41 119.3(5) . . ?
C42 C43 C44 117.6(6) . . ?
C42 C43 C48 123.2(5) . . ?
C44 C43 C48 119.1(6) . . ?
C45 C44 C43 121.1(7) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C44 C45 C46 120.6(6) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C47 121.0(6) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C46 C47 C42 118.0(6) . . ?
C46 C47 C51 120.6(6) . . ?
C42 C47 C51 121.4(5) . . ?
C49 C48 C43 110.6(5) . . ?
C49 C48 C50 111.7(6) . . ?
C43 C48 C50 111.2(6) . . ?
C49 C48 H48 107.7 . . ?
C43 C48 H48 107.7 . . ?
C50 C48 H48 107.7 . . ?
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 . . ?
C52 C51 C47 113.2(6) . . ?
C52 C51 C53 107.2(6) . . ?
C47 C51 C53 112.4(6) . . ?
C52 C51 H51 108.0 . . ?
C47 C51 H51 108.0 . . ?
C53 C51 H51 108.0 . . ?
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 . . ?
N41 C54 C55 128.2(5) . . ?
N41 C54 H54 115.9 . . ?
C55 C54 H54 115.9 . . ?
C56 C55 C60 117.4(5) . . ?
C56 C55 C54 114.6(5) . . ?
C60 C55 C54 127.9(5) . . ?
C57 C56 C55 125.0(5) . . ?
C57 C56 H56 117.5 . . ?
C55 C56 H56 117.5 . . ?
C58 C57 C56 116.5(5) . . ?
C58 C57 C61 123.6(5) . . ?
C56 C57 C61 119.9(5) . . ?
C57 C58 C59 120.8(5) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 H58 119.6 . . ?
C58 C59 C60 122.5(5) . . ?
C58 C59 C29 131.3(5) . . ?
C60 C59 C29 106.1(4) . . ?
N8 C60 C59 111.4(4) . . ?
N8 C60 C55 130.8(5) . . ?
C59 C60 C55 117.8(4) . . ?
C64 C61 C62 108.4(5) . . ?
C64 C61 C57 112.1(5) . . ?
C62 C61 C57 109.1(5) . . ?
C64 C61 C63 108.4(5) . . ?
C62 C61 C63 109.5(5) . . ?
C57 C61 C63 109.3(5) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?

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

#...............................................................................
# .RES SHELXL file: twin5.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_1
_database_code_depnum_ccdc_archive 'CCDC 2080122'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-06-04 downloaded from the CCDC.
;

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


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H58 I N3 Pb'
_chemical_formula_sum            'C46 H58 I N3 Pb'
_chemical_formula_weight         987.04
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND 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                   13.3032(15)
_cell_length_b                   14.2322(17)
_cell_length_c                   24.133(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.876(4)
_cell_angle_gamma                90
_cell_volume                     4563.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9994
_cell_measurement_theta_min      2.6448
_cell_measurement_theta_max      27.5072
_cell_measurement_wavelength     0.71073


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0429369
_diffrn_orient_matrix_UB_21      0.0560580
_diffrn_orient_matrix_UB_31      0.0260510
_diffrn_orient_matrix_UB_12      0.0535475
_diffrn_orient_matrix_UB_22      -0.0226901
_diffrn_orient_matrix_UB_32      -0.0394304
_diffrn_orient_matrix_UB_13      -0.0115007
_diffrn_orient_matrix_UB_23      0.0257468
_diffrn_orient_matrix_UB_33      -0.0304342


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

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1960
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    4.405
_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  0.360
_exptl_absorpt_correction_T_max  0.589

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

# Software                   : BIS V6.2.1/2016-03-01                           #
# Number of scans            :        2                                        #
# Total number of frames [*] :      432                                        #
# Total length of scans  [*] :   216.00 (deg.)                                 #
# Rotation speed         [*] :    20.00 sec./deg.                              #
# Total exposition time  [*] :      1 h  12.0 min.                             #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
# Measurement mode           : shutterless mode                                #
#                                                                              #
#   Scan   Time(s)  Width  DX (mm)  Frames  Theta  Omega    Phi    Chi   T(K)  #
#                                                                              #
#  1 Phi      10.0   0.50     34.0     432   0.27 270.94 324.00  23.00 150.00  #
#  2 Fast      2.0   1.00     34.0     180   0.00 360.00   0.00  54.74 150.00  #
#                                                                              #
#..............................................................................#

_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(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_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0387
_diffrn_reflns_av_r_equivalents  0.0418
_diffrn_reflns_number            38971
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.911
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             10410
_reflns_number_gt                9240
_reflns_threshold_expression     >2sigma(I)

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

;

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

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_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, 2020)'

#------------------------------------------------------------------------------#
#                            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)+(0.0153P)²+15.3444P] 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         10410
_refine_ls_number_parameters     462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0668
_refine_ls_wR_factor_gt          0.0641
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.947
_refine_diff_density_min         -1.356
_refine_diff_density_rms         0.123

#------------------------------------------------------------------------------#
#               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'
N N 0.0061 0.0033 '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'
I I -0.4742 1.8119 '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 0.52994(2) 0.68834(2) 0.19920(2) 0.01587(4) Uani 1 1 d . . . . .
I1 I 0.50739(2) 0.89032(2) 0.22179(2) 0.03369(7) Uani 1 1 d . . . . .
N1 N 0.46955(19) 0.65867(18) 0.28484(10) 0.0110(5) Uani 1 1 d . . . . .
N11 N 0.3454(2) 0.66113(19) 0.17355(10) 0.0132(5) Uani 1 1 d . . . . .
C12 C 0.3331(2) 0.6572(2) 0.11396(12) 0.0143(6) Uani 1 1 d . . . . .
C13 C 0.3662(3) 0.5754(2) 0.08773(13) 0.0194(7) Uani 1 1 d . . . . .
C14 C 0.3665(3) 0.5750(3) 0.02972(14) 0.0270(8) Uani 1 1 d . . . . .
H14 H 0.388867 0.520693 0.011056 0.032 Uiso 1 1 calc R U . . .
C15 C 0.3345(3) 0.6529(3) -0.00080(14) 0.0299(9) Uani 1 1 d . . . . .
H15 H 0.336068 0.652050 -0.040108 0.036 Uiso 1 1 calc R U . . .
C16 C 0.3002(3) 0.7317(3) 0.02578(14) 0.0245(7) Uani 1 1 d . . . . .
H16 H 0.276565 0.783816 0.004217 0.029 Uiso 1 1 calc R U . . .
C17 C 0.2994(3) 0.7369(2) 0.08377(13) 0.0181(7) Uani 1 1 d . . . . .
C18 C 0.3941(3) 0.4882(3) 0.12133(15) 0.0270(8) Uani 1 1 d . . . . .
H18 H 0.418986 0.509495 0.159060 0.032 Uiso 1 1 calc R U . . .
C19 C 0.3004(4) 0.4281(3) 0.1286(2) 0.0507(13) Uani 1 1 d . . . . .
H19A H 0.248497 0.466180 0.145313 0.076 Uiso 1 1 calc R U . . .
H19B H 0.317715 0.374643 0.152797 0.076 Uiso 1 1 calc R U . . .
H19C H 0.274806 0.405053 0.092299 0.076 Uiso 1 1 calc R U . . .
C20 C 0.4768(4) 0.4293(4) 0.0975(2) 0.0479(12) Uani 1 1 d . . . . .
H20A H 0.452516 0.402659 0.061873 0.072 Uiso 1 1 calc R U . . .
H20B H 0.495388 0.378312 0.123343 0.072 Uiso 1 1 calc R U . . .
H20C H 0.535693 0.468879 0.092018 0.072 Uiso 1 1 calc R U . . .
C21 C 0.2617(3) 0.8249(2) 0.11101(14) 0.0220(7) Uani 1 1 d . . . . .
H21 H 0.280744 0.820993 0.151559 0.026 Uiso 1 1 calc R U . . .
C22 C 0.3075(4) 0.9151(3) 0.0886(2) 0.0408(11) Uani 1 1 d . . . . .
H22A H 0.381090 0.911699 0.093038 0.061 Uiso 1 1 calc R U . . .
H22B H 0.283451 0.969202 0.109252 0.061 Uiso 1 1 calc R U . . .
H22C H 0.287430 0.922049 0.049200 0.061 Uiso 1 1 calc R U . . .
C23 C 0.1467(3) 0.8295(3) 0.1044(2) 0.0402(10) Uani 1 1 d . . . . .
H23A H 0.126114 0.833998 0.064935 0.060 Uiso 1 1 calc R U . . .
H23B H 0.122665 0.884860 0.123952 0.060 Uiso 1 1 calc R U . . .
H23C H 0.117847 0.772682 0.120107 0.060 Uiso 1 1 calc R U . . .
C24 C 0.2707(2) 0.6525(2) 0.20438(12) 0.0142(6) Uani 1 1 d . . . . .
H24 H 0.205642 0.645572 0.186769 0.017 Uiso 1 1 calc R U . . .
C25 C 0.2788(2) 0.6525(2) 0.26467(12) 0.0130(6) Uani 1 1 d . . . . .
C26 C 0.1868(2) 0.6474(2) 0.29101(13) 0.0148(6) Uani 1 1 d . . . . .
H26 H 0.126317 0.647072 0.268346 0.018 Uiso 1 1 calc R U . . .
C27 C 0.1792(2) 0.6428(2) 0.34841(12) 0.0138(6) Uani 1 1 d . . . . .
C28 C 0.2689(2) 0.6453(2) 0.38105(12) 0.0138(6) Uani 1 1 d . . . . .
H28 H 0.266631 0.642470 0.420294 0.017 Uiso 1 1 calc R U . . .
C29 C 0.3616(2) 0.6518(2) 0.35693(12) 0.0119(6) Uani 1 1 d . . . . .
C30 C 0.3689(2) 0.6547(2) 0.29813(12) 0.0104(5) Uani 1 1 d . . . . .
C31A C 0.0766(3) 0.6381(3) 0.37526(15) 0.0255(6) Uani 0.5 1 d . . P A 1
C32A C 0.0002(7) 0.5783(6) 0.3384(4) 0.0255(6) Uani 0.5 1 d . . P A 1
H32A H -0.004523 0.604059 0.300659 0.038 Uiso 0.5 1 calc R U P A 1
H32B H 0.023514 0.513055 0.337195 0.038 Uiso 0.5 1 calc R U P A 1
H32C H -0.066232 0.580406 0.354167 0.038 Uiso 0.5 1 calc R U P A 1
C33A C 0.0810(6) 0.5966(6) 0.4316(3) 0.0255(6) Uani 0.5 1 d . . P A 1
H33A H 0.013378 0.595905 0.445981 0.038 Uiso 0.5 1 calc R U P A 1
H33B H 0.106633 0.532126 0.429940 0.038 Uiso 0.5 1 calc R U P A 1
H33C H 0.125894 0.634164 0.456237 0.038 Uiso 0.5 1 calc R U P A 1
C34A C 0.0341(6) 0.7403(6) 0.3773(3) 0.0255(6) Uani 0.5 1 d . . P A 1
H34A H 0.031359 0.767327 0.339922 0.038 Uiso 0.5 1 calc R U P A 1
H34B H -0.033779 0.738902 0.391322 0.038 Uiso 0.5 1 calc R U P A 1
H34C H 0.078023 0.778723 0.401977 0.038 Uiso 0.5 1 calc R U P A 1
C31B C 0.0766(3) 0.6381(3) 0.37526(15) 0.0255(6) Uani 0.5 1 d . . P A 2
C32B C -0.0074(7) 0.6072(6) 0.3357(4) 0.0255(6) Uani 0.5 1 d . . P A 2
H32D H 0.009109 0.545929 0.319992 0.038 Uiso 0.5 1 calc R U P A 2
H32E H -0.069742 0.602193 0.355386 0.038 Uiso 0.5 1 calc R U P A 2
H32F H -0.016309 0.653390 0.305673 0.038 Uiso 0.5 1 calc R U P A 2
C33B C 0.0854(6) 0.5622(6) 0.4245(3) 0.0255(6) Uani 0.5 1 d . . P A 2
H33D H 0.139848 0.580374 0.451228 0.038 Uiso 0.5 1 calc R U P A 2
H33E H 0.021794 0.559561 0.443220 0.038 Uiso 0.5 1 calc R U P A 2
H33F H 0.100052 0.500228 0.409097 0.038 Uiso 0.5 1 calc R U P A 2
C34B C 0.0530(6) 0.7336(6) 0.4004(3) 0.0255(6) Uani 0.5 1 d . . P A 2
H34D H 0.108681 0.752596 0.426137 0.038 Uiso 0.5 1 calc R U P A 2
H34E H 0.044380 0.780411 0.370737 0.038 Uiso 0.5 1 calc R U P A 2
H34F H -0.009053 0.729215 0.420450 0.038 Uiso 0.5 1 calc R U P A 2
N41 N 0.6961(2) 0.66133(19) 0.25392(11) 0.0146(5) Uani 1 1 d . . . . .
C42 C 0.7858(2) 0.6567(2) 0.22252(13) 0.0159(6) Uani 1 1 d . . . . .
C43 C 0.8426(2) 0.7380(3) 0.21457(13) 0.0188(7) Uani 1 1 d . . . . .
C44 C 0.9310(3) 0.7284(3) 0.18599(16) 0.0270(8) Uani 1 1 d . . . . .
H44 H 0.972024 0.782054 0.180837 0.032 Uiso 1 1 calc R U . . .
C45 C 0.9600(3) 0.6429(3) 0.16513(17) 0.0314(9) Uani 1 1 d . . . . .
H45 H 1.021024 0.637999 0.146493 0.038 Uiso 1 1 calc R U . . .
C46 C 0.8999(3) 0.5638(3) 0.17138(16) 0.0272(8) Uani 1 1 d . . . . .
H46 H 0.919518 0.505426 0.156144 0.033 Uiso 1 1 calc R U . . .
C47 C 0.8113(3) 0.5693(3) 0.19974(14) 0.0204(7) Uani 1 1 d . . . . .
C48 C 0.8095(3) 0.8354(3) 0.23180(15) 0.0215(7) Uani 1 1 d . . . . .
H48 H 0.747707 0.828172 0.253349 0.026 Uiso 1 1 calc R U . . .
C49 C 0.7810(3) 0.8937(3) 0.17972(17) 0.0341(9) Uani 1 1 d . . . . .
H49A H 0.840309 0.901389 0.157611 0.051 Uiso 1 1 calc R U . . .
H49B H 0.756773 0.955613 0.190792 0.051 Uiso 1 1 calc R U . . .
H49C H 0.727910 0.861307 0.157562 0.051 Uiso 1 1 calc R U . . .
C50 C 0.8879(3) 0.8874(3) 0.26837(19) 0.0387(10) Uani 1 1 d . . . . .
H50A H 0.901513 0.851997 0.302772 0.058 Uiso 1 1 calc R U . . .
H50B H 0.862473 0.949938 0.277213 0.058 Uiso 1 1 calc R U . . .
H50C H 0.950192 0.893588 0.248642 0.058 Uiso 1 1 calc R U . . .
C51 C 0.7486(3) 0.4822(3) 0.20747(15) 0.0240(7) Uani 1 1 d . . . . .
H51 H 0.679413 0.502977 0.216384 0.029 Uiso 1 1 calc R U . . .
C52 C 0.7907(4) 0.4241(4) 0.2560(2) 0.0466(12) Uani 1 1 d . . . . .
H52A H 0.858603 0.402615 0.248386 0.070 Uiso 1 1 calc R U . . .
H52B H 0.747171 0.369641 0.261291 0.070 Uiso 1 1 calc R U . . .
H52C H 0.793531 0.462662 0.289713 0.070 Uiso 1 1 calc R U . . .
C53 C 0.7386(4) 0.4206(4) 0.1553(2) 0.0486(12) Uani 1 1 d . . . . .
H53A H 0.716282 0.459342 0.123468 0.073 Uiso 1 1 calc R U . . .
H53B H 0.689203 0.370853 0.160823 0.073 Uiso 1 1 calc R U . . .
H53C H 0.803985 0.392403 0.148423 0.073 Uiso 1 1 calc R U . . .
C54 C 0.7094(2) 0.6637(2) 0.30669(13) 0.0144(6) Uani 1 1 d . . . . .
H54 H 0.776968 0.665066 0.321339 0.017 Uiso 1 1 calc R U . . .
C55 C 0.6309(2) 0.6644(2) 0.34646(12) 0.0126(6) Uani 1 1 d . . . . .
C56 C 0.6664(2) 0.6658(2) 0.40258(13) 0.0156(6) Uani 1 1 d . . . . .
H56 H 0.737068 0.669432 0.410200 0.019 Uiso 1 1 calc R U . . .
C57 C 0.6045(2) 0.6623(2) 0.44769(13) 0.0146(6) Uani 1 1 d . . . . .
C58 C 0.5010(2) 0.6574(2) 0.43539(13) 0.0153(6) Uani 1 1 d . . . . .
H58 H 0.456141 0.655097 0.464768 0.018 Uiso 1 1 calc R U . . .
C59 C 0.4625(2) 0.6558(2) 0.38062(12) 0.0125(6) Uani 1 1 d . . . . .
C60 C 0.5260(2) 0.6598(2) 0.33486(12) 0.0115(6) Uani 1 1 d . . . . .
C61 C 0.6465(3) 0.6630(3) 0.50821(13) 0.0201(7) Uani 1 1 d . . . . .
C62 C 0.6079(3) 0.5759(3) 0.53832(15) 0.0339(9) Uani 1 1 d . . . . .
H62A H 0.534203 0.577402 0.537694 0.051 Uiso 1 1 calc R U . . .
H62B H 0.634901 0.575949 0.576856 0.051 Uiso 1 1 calc R U . . .
H62C H 0.629996 0.519014 0.519599 0.051 Uiso 1 1 calc R U . . .
C63 C 0.6125(4) 0.7521(3) 0.53684(17) 0.0405(11) Uani 1 1 d . . . . .
H63A H 0.640681 0.807060 0.518744 0.061 Uiso 1 1 calc R U . . .
H63B H 0.636016 0.750777 0.575967 0.061 Uiso 1 1 calc R U . . .
H63C H 0.538818 0.755693 0.534222 0.061 Uiso 1 1 calc R U . . .
C64 C 0.7615(3) 0.6587(4) 0.51232(16) 0.0395(11) Uani 1 1 d . . . . .
H64A H 0.784246 0.601682 0.493972 0.059 Uiso 1 1 calc R U . . .
H64B H 0.785084 0.657814 0.551454 0.059 Uiso 1 1 calc R U . . .
H64C H 0.788987 0.714039 0.494173 0.059 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 N1 2.294(2) . ?
Pb1 N11 2.532(3) . ?
Pb1 N41 2.546(3) . ?
Pb1 I1 2.9440(4) . ?
N1 C60 1.389(4) . ?
N1 C30 1.393(4) . ?
N11 C24 1.277(4) . ?
N11 C12 1.440(4) . ?
C12 C13 1.407(5) . ?
C12 C17 1.409(5) . ?
C13 C14 1.400(4) . ?
C13 C18 1.519(5) . ?
C14 C15 1.386(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.402(4) . ?
C16 H16 0.9500 . ?
C17 C21 1.512(5) . ?
C18 C20 1.518(6) . ?
C18 C19 1.530(6) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.531(5) . ?
C21 C23 1.532(6) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.454(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.409(4) . ?
C25 C30 1.412(4) . ?
C26 C27 1.395(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.397(4) . ?
C27 C31B 1.542(4) . ?
C27 C31A 1.542(4) . ?
C28 C29 1.393(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.428(4) . ?
C29 C59 1.434(4) . ?
C31A C33A 1.482(9) . ?
C31A C34A 1.562(9) . ?
C31A C32A 1.568(11) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C31B C32B 1.499(11) . ?
C31B C34B 1.528(9) . ?
C31B C33B 1.606(9) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
N41 C54 1.277(4) . ?
N41 C42 1.446(4) . ?
C42 C43 1.400(5) . ?
C42 C47 1.409(5) . ?
C43 C44 1.400(5) . ?
C43 C48 1.519(5) . ?
C44 C45 1.379(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.394(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.395(5) . ?
C46 H46 0.9500 . ?
C47 C51 1.511(5) . ?
C48 C50 1.524(5) . ?
C48 C49 1.537(5) . ?
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 C52 1.518(6) . ?
C51 C53 1.533(6) . ?
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 C55 1.453(4) . ?
C54 H54 0.9500 . ?
C55 C60 1.410(4) . ?
C55 C56 1.412(4) . ?
C56 C57 1.398(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.396(4) . ?
C57 C61 1.537(4) . ?
C58 C59 1.393(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.425(4) . ?
C61 C63 1.524(5) . ?
C61 C64 1.530(5) . ?
C61 C62 1.537(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?

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
N1 Pb1 N11 79.22(8) . . ?
N1 Pb1 N41 80.74(9) . . ?
N11 Pb1 N41 155.46(8) . . ?
N1 Pb1 I1 88.24(7) . . ?
N11 Pb1 I1 95.05(6) . . ?
N41 Pb1 I1 98.35(6) . . ?
C60 N1 C30 106.5(2) . . ?
C60 N1 Pb1 125.59(19) . . ?
C30 N1 Pb1 126.79(19) . . ?
C24 N11 C12 121.7(3) . . ?
C24 N11 Pb1 130.2(2) . . ?
C12 N11 Pb1 108.05(18) . . ?
C13 C12 C17 122.1(3) . . ?
C13 C12 N11 117.3(3) . . ?
C17 C12 N11 120.2(3) . . ?
C14 C13 C12 118.0(3) . . ?
C14 C13 C18 121.2(3) . . ?
C12 C13 C18 120.7(3) . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 121.7(3) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C12 117.1(3) . . ?
C16 C17 C21 119.8(3) . . ?
C12 C17 C21 123.1(3) . . ?
C20 C18 C13 114.3(3) . . ?
C20 C18 C19 110.2(4) . . ?
C13 C18 C19 109.8(3) . . ?
C20 C18 H18 107.4 . . ?
C13 C18 H18 107.4 . . ?
C19 C18 H18 107.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 C22 113.2(3) . . ?
C17 C21 C23 110.0(3) . . ?
C22 C21 C23 109.9(3) . . ?
C17 C21 H21 107.8 . . ?
C22 C21 H21 107.8 . . ?
C23 C21 H21 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N11 C24 C25 124.3(3) . . ?
N11 C24 H24 117.9 . . ?
C25 C24 H24 117.9 . . ?
C26 C25 C30 118.4(3) . . ?
C26 C25 C24 115.4(3) . . ?
C30 C25 C24 126.2(3) . . ?
C27 C26 C25 123.9(3) . . ?
C27 C26 H26 118.0 . . ?
C25 C26 H26 118.0 . . ?
C26 C27 C28 117.1(3) . . ?
C26 C27 C31B 121.9(3) . . ?
C28 C27 C31B 120.9(3) . . ?
C26 C27 C31A 121.9(3) . . ?
C28 C27 C31A 120.9(3) . . ?
C29 C28 C27 121.0(3) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 121.6(3) . . ?
C28 C29 C59 131.9(3) . . ?
C30 C29 C59 106.6(3) . . ?
N1 C30 C25 131.9(3) . . ?
N1 C30 C29 110.2(3) . . ?
C25 C30 C29 118.0(3) . . ?
C33A C31A C27 114.1(4) . . ?
C33A C31A C34A 109.9(5) . . ?
C27 C31A C34A 107.6(4) . . ?
C33A C31A C32A 107.4(5) . . ?
C27 C31A C32A 110.3(4) . . ?
C34A C31A C32A 107.4(5) . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31A C33A H33A 109.5 . . ?
C31A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C31A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C31A C34A H34A 109.5 . . ?
C31A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C31A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C32B C31B C34B 110.7(5) . . ?
C32B C31B C27 113.1(4) . . ?
C34B C31B C27 109.4(4) . . ?
C32B C31B C33B 107.4(5) . . ?
C34B C31B C33B 108.3(5) . . ?
C27 C31B C33B 107.8(4) . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31B C33B H33D 109.5 . . ?
C31B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C31B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C31B C34B H34D 109.5 . . ?
C31B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C31B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C54 N41 C42 116.6(3) . . ?
C54 N41 Pb1 125.9(2) . . ?
C42 N41 Pb1 116.89(19) . . ?
C43 C42 C47 122.2(3) . . ?
C43 C42 N41 120.0(3) . . ?
C47 C42 N41 117.7(3) . . ?
C44 C43 C42 117.4(3) . . ?
C44 C43 C48 119.1(3) . . ?
C42 C43 C48 123.4(3) . . ?
C45 C44 C43 121.5(4) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C44 C45 C46 120.1(3) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C47 120.7(4) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C46 C47 C42 117.9(3) . . ?
C46 C47 C51 120.0(3) . . ?
C42 C47 C51 122.1(3) . . ?
C43 C48 C50 113.7(3) . . ?
C43 C48 C49 109.4(3) . . ?
C50 C48 C49 110.2(3) . . ?
C43 C48 H48 107.8 . . ?
C50 C48 H48 107.8 . . ?
C49 C48 H48 107.8 . . ?
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 . . ?
C47 C51 C52 110.9(3) . . ?
C47 C51 C53 113.1(3) . . ?
C52 C51 C53 109.6(4) . . ?
C47 C51 H51 107.6 . . ?
C52 C51 H51 107.6 . . ?
C53 C51 H51 107.6 . . ?
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 . . ?
N41 C54 C55 126.2(3) . . ?
N41 C54 H54 116.9 . . ?
C55 C54 H54 116.9 . . ?
C60 C55 C56 118.1(3) . . ?
C60 C55 C54 127.2(3) . . ?
C56 C55 C54 114.6(3) . . ?
C57 C56 C55 124.3(3) . . ?
C57 C56 H56 117.8 . . ?
C55 C56 H56 117.8 . . ?
C58 C57 C56 116.7(3) . . ?
C58 C57 C61 120.7(3) . . ?
C56 C57 C61 122.6(3) . . ?
C59 C58 C57 120.9(3) . . ?
C59 C58 H58 119.5 . . ?
C57 C58 H58 119.5 . . ?
C58 C59 C60 122.1(3) . . ?
C58 C59 C29 132.1(3) . . ?
C60 C59 C29 105.8(3) . . ?
N1 C60 C55 131.2(3) . . ?
N1 C60 C59 110.9(3) . . ?
C55 C60 C59 117.8(3) . . ?
C63 C61 C64 108.8(3) . . ?
C63 C61 C62 110.0(3) . . ?
C64 C61 C62 107.1(3) . . ?
C63 C61 C57 109.5(3) . . ?
C64 C61 C57 112.1(3) . . ?
C62 C61 C57 109.3(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 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
C24 N11 C12 C13 -106.2(4) . . . . ?
Pb1 N11 C12 C13 74.4(3) . . . . ?
C24 N11 C12 C17 80.5(4) . . . . ?
Pb1 N11 C12 C17 -98.9(3) . . . . ?
C17 C12 C13 C14 1.0(5) . . . . ?
N11 C12 C13 C14 -172.2(3) . . . . ?
C17 C12 C13 C18 -175.1(3) . . . . ?
N11 C12 C13 C18 11.7(5) . . . . ?
C12 C13 C14 C15 -0.4(6) . . . . ?
C18 C13 C14 C15 175.7(4) . . . . ?
C13 C14 C15 C16 -1.0(6) . . . . ?
C14 C15 C16 C17 1.9(6) . . . . ?
C15 C16 C17 C12 -1.4(5) . . . . ?
C15 C16 C17 C21 179.7(4) . . . . ?
C13 C12 C17 C16 -0.1(5) . . . . ?
N11 C12 C17 C16 172.9(3) . . . . ?
C13 C12 C17 C21 178.8(3) . . . . ?
N11 C12 C17 C21 -8.2(5) . . . . ?
C14 C13 C18 C20 35.8(6) . . . . ?
C12 C13 C18 C20 -148.2(4) . . . . ?
C14 C13 C18 C19 -88.6(4) . . . . ?
C12 C13 C18 C19 87.4(4) . . . . ?
C16 C17 C21 C22 -48.6(5) . . . . ?
C12 C17 C21 C22 132.5(4) . . . . ?
C16 C17 C21 C23 74.8(4) . . . . ?
C12 C17 C21 C23 -104.1(4) . . . . ?
C12 N11 C24 C25 177.7(3) . . . . ?
Pb1 N11 C24 C25 -3.1(5) . . . . ?
N11 C24 C25 C26 176.5(3) . . . . ?
N11 C24 C25 C30 -5.1(5) . . . . ?
C30 C25 C26 C27 -1.1(5) . . . . ?
C24 C25 C26 C27 177.3(3) . . . . ?
C25 C26 C27 C28 1.3(5) . . . . ?
C25 C26 C27 C31B 179.5(3) . . . . ?
C25 C26 C27 C31A 179.5(3) . . . . ?
C26 C27 C28 C29 -0.2(5) . . . . ?
C31B C27 C28 C29 -178.4(3) . . . . ?
C31A C27 C28 C29 -178.4(3) . . . . ?
C27 C28 C29 C30 -1.0(5) . . . . ?
C27 C28 C29 C59 179.7(3) . . . . ?
C60 N1 C30 C25 179.6(3) . . . . ?
Pb1 N1 C30 C25 11.1(5) . . . . ?
C60 N1 C30 C29 -0.9(3) . . . . ?
Pb1 N1 C30 C29 -169.4(2) . . . . ?
C26 C25 C30 N1 179.3(3) . . . . ?
C24 C25 C30 N1 1.0(6) . . . . ?
C26 C25 C30 C29 -0.1(4) . . . . ?
C24 C25 C30 C29 -178.4(3) . . . . ?
C28 C29 C30 N1 -178.4(3) . . . . ?
C59 C29 C30 N1 1.0(3) . . . . ?
C28 C29 C30 C25 1.1(5) . . . . ?
C59 C29 C30 C25 -179.4(3) . . . . ?
C26 C27 C31A C33A 156.9(5) . . . . ?
C28 C27 C31A C33A -24.9(6) . . . . ?
C26 C27 C31A C34A -80.9(5) . . . . ?
C28 C27 C31A C34A 97.3(5) . . . . ?
C26 C27 C31A C32A 35.9(5) . . . . ?
C28 C27 C31A C32A -145.9(4) . . . . ?
C26 C27 C31B C32B 19.1(6) . . . . ?
C28 C27 C31B C32B -162.7(5) . . . . ?
C26 C27 C31B C34B -104.7(5) . . . . ?
C28 C27 C31B C34B 73.4(5) . . . . ?
C26 C27 C31B C33B 137.7(4) . . . . ?
C28 C27 C31B C33B -44.1(5) . . . . ?
C54 N41 C42 C43 -78.3(4) . . . . ?
Pb1 N41 C42 C43 92.9(3) . . . . ?
C54 N41 C42 C47 103.1(4) . . . . ?
Pb1 N41 C42 C47 -85.7(3) . . . . ?
C47 C42 C43 C44 -4.3(5) . . . . ?
N41 C42 C43 C44 177.2(3) . . . . ?
C47 C42 C43 C48 171.4(3) . . . . ?
N41 C42 C43 C48 -7.1(5) . . . . ?
C42 C43 C44 C45 1.6(5) . . . . ?
C48 C43 C44 C45 -174.3(4) . . . . ?
C43 C44 C45 C46 1.2(6) . . . . ?
C44 C45 C46 C47 -1.5(6) . . . . ?
C45 C46 C47 C42 -1.1(6) . . . . ?
C45 C46 C47 C51 -178.3(4) . . . . ?
C43 C42 C47 C46 4.1(5) . . . . ?
N41 C42 C47 C46 -177.4(3) . . . . ?
C43 C42 C47 C51 -178.8(3) . . . . ?
N41 C42 C47 C51 -0.3(5) . . . . ?
C44 C43 C48 C50 -57.5(5) . . . . ?
C42 C43 C48 C50 126.9(4) . . . . ?
C44 C43 C48 C49 66.2(4) . . . . ?
C42 C43 C48 C49 -109.5(4) . . . . ?
C46 C47 C51 C52 81.6(5) . . . . ?
C42 C47 C51 C52 -95.6(4) . . . . ?
C46 C47 C51 C53 -42.1(5) . . . . ?
C42 C47 C51 C53 140.8(4) . . . . ?
C42 N41 C54 C55 -177.3(3) . . . . ?
Pb1 N41 C54 C55 12.4(5) . . . . ?
N41 C54 C55 C60 2.1(5) . . . . ?
N41 C54 C55 C56 179.2(3) . . . . ?
C60 C55 C56 C57 0.5(5) . . . . ?
C54 C55 C56 C57 -176.9(3) . . . . ?
C55 C56 C57 C58 -0.2(5) . . . . ?
C55 C56 C57 C61 179.3(3) . . . . ?
C56 C57 C58 C59 0.2(5) . . . . ?
C61 C57 C58 C59 -179.4(3) . . . . ?
C57 C58 C59 C60 -0.5(5) . . . . ?
C57 C58 C59 C29 -179.5(3) . . . . ?
C28 C29 C59 C58 -2.2(6) . . . . ?
C30 C29 C59 C58 178.4(3) . . . . ?
C28 C29 C59 C60 178.7(3) . . . . ?
C30 C29 C59 C60 -0.7(3) . . . . ?
C30 N1 C60 C55 -179.3(3) . . . . ?
Pb1 N1 C60 C55 -10.7(5) . . . . ?
C30 N1 C60 C59 0.5(3) . . . . ?
Pb1 N1 C60 C59 169.1(2) . . . . ?
C56 C55 C60 N1 179.1(3) . . . . ?
C54 C55 C60 N1 -3.9(6) . . . . ?
C56 C55 C60 C59 -0.7(4) . . . . ?
C54 C55 C60 C59 176.3(3) . . . . ?
C58 C59 C60 N1 -179.1(3) . . . . ?
C29 C59 C60 N1 0.1(3) . . . . ?
C58 C59 C60 C55 0.8(5) . . . . ?
C29 C59 C60 C55 180.0(3) . . . . ?
C58 C57 C61 C63 -64.8(4) . . . . ?
C56 C57 C61 C63 115.6(4) . . . . ?
C58 C57 C61 C64 174.3(4) . . . . ?
C56 C57 C61 C64 -5.3(5) . . . . ?
C58 C57 C61 C62 55.7(4) . . . . ?
C56 C57 C61 C62 -123.8(4) . . . . ?

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

#...............................................................................
# .RES SHELXL file: sqz.res
#...............................................................................



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

#...............................................................................
# .FAB SHELXL file: sqz.fab
#...............................................................................


####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2080126'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-06-04 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 20 janvier 2021                                          #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C92 H116 F2 N6 Pb2'
_chemical_formula_sum            'C92 H116 F2 N6 Pb2'
_chemical_formula_weight         1758.28
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#


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

_cell_length_a                   13.0544(9)
_cell_length_b                   13.2052(10)
_cell_length_c                   13.3925(8)
_cell_angle_alpha                69.237(2)
_cell_angle_beta                 75.073(2)
_cell_angle_gamma                75.456(3)
_cell_volume                     2053.0(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9687
_cell_measurement_theta_min      2.5442
_cell_measurement_theta_max      27.5026
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0760439
_diffrn_orient_matrix_UB_21      0.0265180
_diffrn_orient_matrix_UB_31      -0.0014473
_diffrn_orient_matrix_UB_12      -0.0392752
_diffrn_orient_matrix_UB_22      0.0669230
_diffrn_orient_matrix_UB_32      -0.0273782
_diffrn_orient_matrix_UB_13      -0.0125664
_diffrn_orient_matrix_UB_23      -0.0055699
_diffrn_orient_matrix_UB_33      0.0801063


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

_exptl_crystal_description       board
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             892
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    4.148
_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  0.787
_exptl_absorpt_correction_T_max  0.959

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

# Software                   : BIS V6.2.1/2016-03-01                           #
# Number of scans            :        3                                        #
# Total number of frames [*] :      456                                        #
# Total length of scans  [*] :   456.00 (deg.)                                 #
# Rotation speed         [*] :   120.00 sec./deg.                              #
# Total exposition time  [*] :     15 h  12.0 min.                             #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
# Measurement mode           : shutterless mode                                #
#                                                                              #
#    Scan  Time(s)  Width  DX (mm)  Frames  Theta  Omega    Phi    Chi   T(K)  #
#..............................................................................#
#                                                                              #
#  1 Phi     120.0   1.00     34.0     360   0.27 270.94 360.00  23.00 150.00  #
#  2 Omega   120.0   1.00     34.0      96   0.27   3.16 144.00 315.50 150.00  #
#  3 Fast     10.0   1.00     34.0     180   0.00 360.00   0.00  54.74 150.00  #
#                                                                              #
#..............................................................................#

_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(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_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0352
_diffrn_reflns_av_r_equivalents  0.0421
_diffrn_reflns_number            38513
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.102
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             9392
_reflns_number_gt                8578
_reflns_threshold_expression     >2sigma(I)

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

;

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

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'

#------------------------------------------------------------------------------#
#                            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)+(0.0071P)²+4.4792P] 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         9392
_refine_ls_number_parameters     474
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0544
_refine_ls_wR_factor_gt          0.0524
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.419
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.115

#------------------------------------------------------------------------------#
#               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'
N N 0.0061 0.0033 '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'
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 0.42709(2) 0.51736(2) 0.63596(2) 0.01352(3) Uani 1 1 d . . . . .
F1 F 0.47896(14) 0.39766(14) 0.53462(14) 0.0204(4) Uani 1 1 d . . . . .
N2 N 0.58420(18) 0.45205(18) 0.70691(19) 0.0121(5) Uani 1 1 d . . . . .
N11 N 0.39329(19) 0.3293(2) 0.7868(2) 0.0153(5) Uani 1 1 d . . . . .
C12 C 0.2853(2) 0.3074(2) 0.8133(2) 0.0174(6) Uani 1 1 d . . . . .
C13 C 0.2619(3) 0.2311(3) 0.7737(3) 0.0214(7) Uani 1 1 d . . . . .
C14 C 0.1550(3) 0.2154(3) 0.7990(3) 0.0298(8) Uani 1 1 d . . . . .
H14 H 0.136882 0.164387 0.773946 0.036 Uiso 1 1 calc R U . . .
C15 C 0.0751(3) 0.2721(3) 0.8595(3) 0.0319(8) Uani 1 1 d . . . . .
H15 H 0.003163 0.259677 0.875504 0.038 Uiso 1 1 calc R U . . .
C16 C 0.0991(2) 0.3462(3) 0.8964(3) 0.0286(8) Uani 1 1 d . . . . .
H16 H 0.043465 0.384579 0.937973 0.034 Uiso 1 1 calc R U . . .
C17 C 0.2046(2) 0.3663(3) 0.8738(3) 0.0201(6) Uani 1 1 d . . . . .
C18 C 0.3469(3) 0.1690(3) 0.7046(3) 0.0265(7) Uani 1 1 d . . . . .
H18 H 0.412407 0.204034 0.679756 0.032 Uiso 1 1 calc R U . . .
C19 C 0.3791(3) 0.0472(3) 0.7686(3) 0.0377(9) Uani 1 1 d . . . . .
H19A H 0.413226 0.041986 0.827832 0.057 Uiso 1 1 calc R U . . .
H19B H 0.429936 0.009136 0.719869 0.057 Uiso 1 1 calc R U . . .
H19C H 0.314775 0.012928 0.798802 0.057 Uiso 1 1 calc R U . . .
C20 C 0.3071(4) 0.1759(4) 0.6042(3) 0.0439(10) Uani 1 1 d . . . . .
H20A H 0.249221 0.133048 0.626411 0.066 Uiso 1 1 calc R U . . .
H20B H 0.366821 0.146199 0.555023 0.066 Uiso 1 1 calc R U . . .
H20C H 0.279903 0.252921 0.566837 0.066 Uiso 1 1 calc R U . . .
C21 C 0.2285(3) 0.4467(3) 0.9190(3) 0.0244(7) Uani 1 1 d . . . . .
H21 H 0.307328 0.448988 0.896149 0.029 Uiso 1 1 calc R U . . .
C22 C 0.1666(3) 0.5634(3) 0.8735(3) 0.0373(9) Uani 1 1 d . . . . .
H22A H 0.188098 0.588741 0.794147 0.056 Uiso 1 1 calc R U . . .
H22B H 0.183167 0.613285 0.904205 0.056 Uiso 1 1 calc R U . . .
H22C H 0.089056 0.562556 0.892956 0.056 Uiso 1 1 calc R U . . .
C23 C 0.2019(3) 0.4082(4) 1.0431(3) 0.0429(10) Uani 1 1 d . . . . .
H23A H 0.124691 0.406487 1.067340 0.064 Uiso 1 1 calc R U . . .
H23B H 0.221143 0.459099 1.070714 0.064 Uiso 1 1 calc R U . . .
H23C H 0.242939 0.334255 1.070872 0.064 Uiso 1 1 calc R U . . .
C24 C 0.4675(2) 0.2477(2) 0.8173(2) 0.0153(6) Uani 1 1 d . . . . .
H24 H 0.445175 0.180185 0.862475 0.018 Uiso 1 1 calc R U . . .
C25 C 0.5823(2) 0.2479(2) 0.7900(2) 0.0137(6) Uani 1 1 d . . . . .
C26 C 0.6489(2) 0.1450(2) 0.8235(2) 0.0160(6) Uani 1 1 d . . . . .
H26 H 0.615863 0.081650 0.857073 0.019 Uiso 1 1 calc R U . . .
C27 C 0.7608(2) 0.1304(2) 0.8104(2) 0.0152(6) Uani 1 1 d . . . . .
C28 C 0.8077(2) 0.2246(2) 0.7642(2) 0.0150(6) Uani 1 1 d . . . . .
H28 H 0.883503 0.217836 0.755106 0.018 Uiso 1 1 calc R U . . .
C29 C 0.7447(2) 0.3284(2) 0.7313(2) 0.0133(5) Uani 1 1 d . . . . .
C30 C 0.6312(2) 0.3420(2) 0.7404(2) 0.0125(5) Uani 1 1 d . . . . .
C31 C 0.8311(2) 0.0165(2) 0.8443(3) 0.0199(6) Uani 1 1 d . . . . .
C32 C 0.7642(3) -0.0756(3) 0.8994(4) 0.0436(11) Uani 1 1 d . . . . .
H32A H 0.713914 -0.061491 0.963314 0.065 Uiso 1 1 calc R U . . .
H32B H 0.812202 -0.146304 0.921856 0.065 Uiso 1 1 calc R U . . .
H32C H 0.723602 -0.077700 0.848139 0.065 Uiso 1 1 calc R U . . .
C33 C 0.9063(3) -0.0065(3) 0.7429(3) 0.0335(9) Uani 1 1 d . . . . .
H33A H 0.863359 -0.002202 0.690860 0.050 Uiso 1 1 calc R U . . .
H33B H 0.949890 -0.080273 0.763734 0.050 Uiso 1 1 calc R U . . .
H33C H 0.953839 0.048227 0.709277 0.050 Uiso 1 1 calc R U . . .
C34 C 0.8983(3) 0.0125(3) 0.9242(3) 0.0259(7) Uani 1 1 d . . . . .
H34A H 0.947306 0.065674 0.888368 0.039 Uiso 1 1 calc R U . . .
H34B H 0.940340 -0.061640 0.948236 0.039 Uiso 1 1 calc R U . . .
H34C H 0.850486 0.030931 0.987302 0.039 Uiso 1 1 calc R U . . .
N41 N 0.47145(19) 0.6829(2) 0.6824(2) 0.0153(5) Uani 1 1 d . . . . .
C42 C 0.3794(2) 0.7555(2) 0.7186(3) 0.0175(6) Uani 1 1 d . . . . .
C43 C 0.3568(3) 0.7508(3) 0.8286(3) 0.0214(7) Uani 1 1 d . . . . .
C44 C 0.2602(3) 0.8112(3) 0.8662(3) 0.0262(7) Uani 1 1 d . . . . .
H44 H 0.243032 0.809420 0.940101 0.031 Uiso 1 1 calc R U . . .
C45 C 0.1884(3) 0.8742(3) 0.7974(3) 0.0296(8) Uani 1 1 d . . . . .
H45 H 0.122089 0.913771 0.824812 0.035 Uiso 1 1 calc R U . . .
C46 C 0.2132(2) 0.8792(3) 0.6893(3) 0.0247(7) Uani 1 1 d . . . . .
H46 H 0.164025 0.923598 0.642721 0.030 Uiso 1 1 calc R U . . .
C47 C 0.3092(2) 0.8205(2) 0.6469(3) 0.0188(6) Uani 1 1 d . . . . .
C48 C 0.4360(3) 0.6846(3) 0.9053(3) 0.0314(8) Uani 1 1 d . . . . .
H48 H 0.490421 0.633406 0.869837 0.038 Uiso 1 1 calc R U . . .
C49 C 0.3816(4) 0.6154(4) 1.0142(3) 0.0454(11) Uani 1 1 d . . . . .
H49A H 0.435270 0.575718 1.060596 0.068 Uiso 1 1 calc R U . . .
H49B H 0.348684 0.562447 1.002561 0.068 Uiso 1 1 calc R U . . .
H49C H 0.325800 0.663399 1.049578 0.068 Uiso 1 1 calc R U . . .
C50 C 0.4961(3) 0.7610(4) 0.9222(3) 0.0450(11) Uani 1 1 d . . . . .
H50A H 0.444483 0.812618 0.956493 0.068 Uiso 1 1 calc R U . . .
H50B H 0.533949 0.802163 0.851819 0.068 Uiso 1 1 calc R U . . .
H50C H 0.548316 0.717286 0.969240 0.068 Uiso 1 1 calc R U . . .
C51 C 0.3371(2) 0.8288(2) 0.5275(3) 0.0197(6) Uani 1 1 d . . . . .
H51 H 0.405477 0.776028 0.515907 0.024 Uiso 1 1 calc R U . . .
C52 C 0.3567(3) 0.9444(3) 0.4564(3) 0.0383(9) Uani 1 1 d . . . . .
H52A H 0.291202 0.998041 0.467480 0.057 Uiso 1 1 calc R U . . .
H52B H 0.375479 0.947293 0.379779 0.057 Uiso 1 1 calc R U . . .
H52C H 0.415922 0.961733 0.476253 0.057 Uiso 1 1 calc R U . . .
C53 C 0.2498(3) 0.7970(3) 0.4923(3) 0.0320(8) Uani 1 1 d . . . . .
H53A H 0.237086 0.723423 0.539255 0.048 Uiso 1 1 calc R U . . .
H53B H 0.273641 0.796826 0.416731 0.048 Uiso 1 1 calc R U . . .
H53C H 0.182942 0.850326 0.498514 0.048 Uiso 1 1 calc R U . . .
C54 C 0.5655(2) 0.7031(2) 0.6685(2) 0.0177(6) Uani 1 1 d . . . . .
H54 H 0.571309 0.774523 0.665124 0.021 Uiso 1 1 calc R U . . .
C55 C 0.6647(2) 0.6239(2) 0.6574(2) 0.0154(6) Uani 1 1 d . . . . .
C56 C 0.7624(2) 0.6604(2) 0.6375(2) 0.0179(6) Uani 1 1 d . . . . .
H56 H 0.759976 0.736822 0.622021 0.022 Uiso 1 1 calc R U . . .
C57 C 0.8630(2) 0.5912(3) 0.6391(2) 0.0179(6) Uani 1 1 d . . . . .
C58 C 0.8642(2) 0.4789(2) 0.6699(2) 0.0162(6) Uani 1 1 d . . . . .
H58 H 0.930516 0.429001 0.676494 0.019 Uiso 1 1 calc R U . . .
C59 C 0.7685(2) 0.4383(2) 0.6915(2) 0.0145(6) Uani 1 1 d . . . . .
C60 C 0.6681(2) 0.5100(2) 0.6810(2) 0.0132(5) Uani 1 1 d . . . . .
C61 C 0.9657(2) 0.6415(3) 0.6065(3) 0.0213(7) Uani 1 1 d . . . . .
C62 C 0.9628(3) 0.7052(3) 0.6834(3) 0.0332(8) Uani 1 1 d . . . . .
H62A H 1.027777 0.738155 0.661172 0.050 Uiso 1 1 calc R U . . .
H62B H 0.959803 0.654875 0.757803 0.050 Uiso 1 1 calc R U . . .
H62C H 0.898975 0.763447 0.680305 0.050 Uiso 1 1 calc R U . . .
C63 C 0.9708(3) 0.7213(3) 0.4900(3) 0.0270(7) Uani 1 1 d . . . . .
H63A H 0.909861 0.782528 0.488272 0.041 Uiso 1 1 calc R U . . .
H63B H 0.967433 0.682386 0.441107 0.041 Uiso 1 1 calc R U . . .
H63C H 1.038421 0.749904 0.466475 0.041 Uiso 1 1 calc R U . . .
C64 C 1.0679(3) 0.5526(3) 0.6095(3) 0.0283(8) Uani 1 1 d . . . . .
H64A H 1.131587 0.587427 0.587726 0.042 Uiso 1 1 calc R U . . .
H64B H 1.071148 0.512491 0.559282 0.042 Uiso 1 1 calc R U . . .
H64C H 1.066040 0.501170 0.683388 0.042 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 F1 2.3042(17) . ?
Pb1 N2 2.321(2) . ?
Pb1 F1 2.3265(17) 2_666 ?
Pb1 N11 2.641(2) . ?
Pb1 N41 2.700(2) . ?
N2 C30 1.386(3) . ?
N2 C60 1.394(4) . ?
N11 C24 1.279(4) . ?
N11 C12 1.439(3) . ?
C12 C17 1.402(4) . ?
C12 C13 1.417(4) . ?
C13 C14 1.399(4) . ?
C13 C18 1.520(5) . ?
C14 C15 1.381(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.370(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.403(4) . ?
C16 H16 0.9500 . ?
C17 C21 1.521(5) . ?
C18 C20 1.527(5) . ?
C18 C19 1.539(5) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.527(5) . ?
C21 C22 1.537(5) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.449(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.407(4) . ?
C25 C30 1.409(4) . ?
C26 C27 1.397(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.395(4) . ?
C27 C31 1.533(4) . ?
C28 C29 1.394(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.425(4) . ?
C29 C59 1.442(4) . ?
C31 C34 1.530(4) . ?
C31 C32 1.532(5) . ?
C31 C33 1.536(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N41 C54 1.274(4) . ?
N41 C42 1.431(4) . ?
C42 C47 1.404(4) . ?
C42 C43 1.408(4) . ?
C43 C44 1.391(4) . ?
C43 C48 1.532(4) . ?
C44 C45 1.388(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.381(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.397(4) . ?
C46 H46 0.9500 . ?
C47 C51 1.516(4) . ?
C48 C49 1.521(5) . ?
C48 C50 1.528(6) . ?
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 C52 1.530(5) . ?
C51 C53 1.534(4) . ?
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 C55 1.457(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.405(4) . ?
C55 C60 1.414(4) . ?
C56 C57 1.399(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.389(4) . ?
C57 C61 1.539(4) . ?
C58 C59 1.405(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.418(4) . ?
C61 C62 1.533(5) . ?
C61 C63 1.538(4) . ?
C61 C64 1.538(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?

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
F1 Pb1 N2 91.79(7) . . ?
F1 Pb1 F1 70.67(7) . 2_666 ?
N2 Pb1 F1 91.50(7) . 2_666 ?
F1 Pb1 N11 78.54(7) . . ?
N2 Pb1 N11 76.06(8) . . ?
F1 Pb1 N11 146.40(7) 2_666 . ?
F1 Pb1 N41 147.75(7) . . ?
N2 Pb1 N41 72.25(7) . . ?
F1 Pb1 N41 81.66(7) 2_666 . ?
N11 Pb1 N41 122.05(7) . . ?
Pb1 F1 Pb1 109.33(7) . 2_666 ?
C30 N2 C60 105.2(2) . . ?
C30 N2 Pb1 124.37(18) . . ?
C60 N2 Pb1 125.15(17) . . ?
C24 N11 C12 117.0(2) . . ?
C24 N11 Pb1 124.57(19) . . ?
C12 N11 Pb1 116.15(17) . . ?
C17 C12 C13 121.5(3) . . ?
C17 C12 N11 118.9(3) . . ?
C13 C12 N11 119.5(3) . . ?
C14 C13 C12 117.2(3) . . ?
C14 C13 C18 120.0(3) . . ?
C12 C13 C18 122.8(3) . . ?
C15 C14 C13 121.7(3) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 121.1(3) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C12 C17 C16 118.2(3) . . ?
C12 C17 C21 122.3(3) . . ?
C16 C17 C21 119.5(3) . . ?
C13 C18 C20 110.9(3) . . ?
C13 C18 C19 112.1(3) . . ?
C20 C18 C19 109.0(3) . . ?
C13 C18 H18 108.3 . . ?
C20 C18 H18 108.3 . . ?
C19 C18 H18 108.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 C23 110.7(3) . . ?
C17 C21 C22 111.2(3) . . ?
C23 C21 C22 110.5(3) . . ?
C17 C21 H21 108.1 . . ?
C23 C21 H21 108.1 . . ?
C22 C21 H21 108.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N11 C24 C25 126.5(3) . . ?
N11 C24 H24 116.8 . . ?
C25 C24 H24 116.8 . . ?
C26 C25 C30 118.2(3) . . ?
C26 C25 C24 115.9(3) . . ?
C30 C25 C24 125.7(3) . . ?
C27 C26 C25 123.9(3) . . ?
C27 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
C28 C27 C26 117.3(3) . . ?
C28 C27 C31 120.3(3) . . ?
C26 C27 C31 122.3(3) . . ?
C29 C28 C27 120.7(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 121.5(3) . . ?
C28 C29 C59 132.9(3) . . ?
C30 C29 C59 105.5(2) . . ?
N2 C30 C25 129.6(2) . . ?
N2 C30 C29 111.8(2) . . ?
C25 C30 C29 118.3(2) . . ?
C27 C31 C34 110.0(3) . . ?
C27 C31 C32 112.4(3) . . ?
C34 C31 C32 107.9(3) . . ?
C27 C31 C33 109.1(3) . . ?
C34 C31 C33 109.4(3) . . ?
C32 C31 C33 108.0(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C54 N41 C42 119.7(3) . . ?
C54 N41 Pb1 124.97(19) . . ?
C42 N41 Pb1 115.24(18) . . ?
C47 C42 C43 122.1(3) . . ?
C47 C42 N41 119.3(3) . . ?
C43 C42 N41 118.2(3) . . ?
C44 C43 C42 117.8(3) . . ?
C44 C43 C48 120.0(3) . . ?
C42 C43 C48 122.2(3) . . ?
C45 C44 C43 121.0(3) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C46 C45 C44 120.1(3) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C47 121.3(3) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
C46 C47 C42 117.5(3) . . ?
C46 C47 C51 121.0(3) . . ?
C42 C47 C51 121.5(3) . . ?
C49 C48 C50 110.3(3) . . ?
C49 C48 C43 112.6(3) . . ?
C50 C48 C43 110.4(3) . . ?
C49 C48 H48 107.7 . . ?
C50 C48 H48 107.7 . . ?
C43 C48 H48 107.7 . . ?
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 . . ?
C47 C51 C52 111.1(3) . . ?
C47 C51 C53 111.9(3) . . ?
C52 C51 C53 110.3(3) . . ?
C47 C51 H51 107.8 . . ?
C52 C51 H51 107.8 . . ?
C53 C51 H51 107.8 . . ?
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 . . ?
N41 C54 C55 124.4(3) . . ?
N41 C54 H54 117.8 . . ?
C55 C54 H54 117.8 . . ?
C56 C55 C60 118.0(3) . . ?
C56 C55 C54 117.5(3) . . ?
C60 C55 C54 123.9(3) . . ?
C57 C56 C55 124.2(3) . . ?
C57 C56 H56 117.9 . . ?
C55 C56 H56 117.9 . . ?
C58 C57 C56 117.1(3) . . ?
C58 C57 C61 123.3(3) . . ?
C56 C57 C61 119.6(3) . . ?
C57 C58 C59 120.7(3) . . ?
C57 C58 H58 119.7 . . ?
C59 C58 H58 119.7 . . ?
C58 C59 C60 121.5(3) . . ?
C58 C59 C29 132.7(3) . . ?
C60 C59 C29 105.7(2) . . ?
N2 C60 C55 129.8(3) . . ?
N2 C60 C59 111.7(2) . . ?
C55 C60 C59 118.2(3) . . ?
C62 C61 C63 108.9(3) . . ?
C62 C61 C57 110.0(3) . . ?
C63 C61 C57 108.7(3) . . ?
C62 C61 C64 109.0(3) . . ?
C63 C61 C64 108.5(3) . . ?
C57 C61 C64 111.7(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 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
C24 N11 C12 C17 123.2(3) . . . . ?
Pb1 N11 C12 C17 -73.1(3) . . . . ?
C24 N11 C12 C13 -59.8(4) . . . . ?
Pb1 N11 C12 C13 103.9(3) . . . . ?
C17 C12 C13 C14 -1.1(4) . . . . ?
N11 C12 C13 C14 -178.0(3) . . . . ?
C17 C12 C13 C18 177.8(3) . . . . ?
N11 C12 C13 C18 0.8(4) . . . . ?
C12 C13 C14 C15 0.4(5) . . . . ?
C18 C13 C14 C15 -178.5(3) . . . . ?
C13 C14 C15 C16 0.1(5) . . . . ?
C14 C15 C16 C17 0.1(5) . . . . ?
C13 C12 C17 C16 1.3(4) . . . . ?
N11 C12 C17 C16 178.3(3) . . . . ?
C13 C12 C17 C21 178.6(3) . . . . ?
N11 C12 C17 C21 -4.4(4) . . . . ?
C15 C16 C17 C12 -0.8(5) . . . . ?
C15 C16 C17 C21 -178.2(3) . . . . ?
C14 C13 C18 C20 47.3(4) . . . . ?
C12 C13 C18 C20 -131.5(3) . . . . ?
C14 C13 C18 C19 -74.7(4) . . . . ?
C12 C13 C18 C19 106.5(4) . . . . ?
C12 C17 C21 C23 -116.9(3) . . . . ?
C16 C17 C21 C23 60.4(4) . . . . ?
C12 C17 C21 C22 119.8(3) . . . . ?
C16 C17 C21 C22 -62.8(4) . . . . ?
C12 N11 C24 C25 173.1(3) . . . . ?
Pb1 N11 C24 C25 10.9(4) . . . . ?
N11 C24 C25 C26 -173.3(3) . . . . ?
N11 C24 C25 C30 11.4(5) . . . . ?
C30 C25 C26 C27 -0.1(4) . . . . ?
C24 C25 C26 C27 -175.8(3) . . . . ?
C25 C26 C27 C28 2.0(4) . . . . ?
C25 C26 C27 C31 -177.8(3) . . . . ?
C26 C27 C28 C29 -1.0(4) . . . . ?
C31 C27 C28 C29 178.8(3) . . . . ?
C27 C28 C29 C30 -1.9(4) . . . . ?
C27 C28 C29 C59 173.3(3) . . . . ?
C60 N2 C30 C25 170.1(3) . . . . ?
Pb1 N2 C30 C25 -34.6(4) . . . . ?
C60 N2 C30 C29 -2.9(3) . . . . ?
Pb1 N2 C30 C29 152.38(19) . . . . ?
C26 C25 C30 N2 -175.3(3) . . . . ?
C24 C25 C30 N2 -0.1(5) . . . . ?
C26 C25 C30 C29 -2.7(4) . . . . ?
C24 C25 C30 C29 172.4(3) . . . . ?
C28 C29 C30 N2 177.7(3) . . . . ?
C59 C29 C30 N2 1.3(3) . . . . ?
C28 C29 C30 C25 3.8(4) . . . . ?
C59 C29 C30 C25 -172.6(3) . . . . ?
C28 C27 C31 C34 56.4(4) . . . . ?
C26 C27 C31 C34 -123.8(3) . . . . ?
C28 C27 C31 C32 176.6(3) . . . . ?
C26 C27 C31 C32 -3.6(4) . . . . ?
C28 C27 C31 C33 -63.6(4) . . . . ?
C26 C27 C31 C33 116.1(3) . . . . ?
C54 N41 C42 C47 111.1(3) . . . . ?
Pb1 N41 C42 C47 -65.0(3) . . . . ?
C54 N41 C42 C43 -75.3(4) . . . . ?
Pb1 N41 C42 C43 108.7(3) . . . . ?
C47 C42 C43 C44 1.4(5) . . . . ?
N41 C42 C43 C44 -172.0(3) . . . . ?
C47 C42 C43 C48 -176.7(3) . . . . ?
N41 C42 C43 C48 9.8(5) . . . . ?
C42 C43 C44 C45 0.0(5) . . . . ?
C48 C43 C44 C45 178.3(3) . . . . ?
C43 C44 C45 C46 -1.3(5) . . . . ?
C44 C45 C46 C47 1.1(5) . . . . ?
C45 C46 C47 C42 0.3(5) . . . . ?
C45 C46 C47 C51 -178.5(3) . . . . ?
C43 C42 C47 C46 -1.6(5) . . . . ?
N41 C42 C47 C46 171.8(3) . . . . ?
C43 C42 C47 C51 177.2(3) . . . . ?
N41 C42 C47 C51 -9.4(4) . . . . ?
C44 C43 C48 C49 47.7(5) . . . . ?
C42 C43 C48 C49 -134.1(3) . . . . ?
C44 C43 C48 C50 -76.2(4) . . . . ?
C42 C43 C48 C50 102.0(4) . . . . ?
C46 C47 C51 C52 66.7(4) . . . . ?
C42 C47 C51 C52 -112.1(3) . . . . ?
C46 C47 C51 C53 -57.0(4) . . . . ?
C42 C47 C51 C53 124.2(3) . . . . ?
C42 N41 C54 C55 164.8(3) . . . . ?
Pb1 N41 C54 C55 -19.6(4) . . . . ?
N41 C54 C55 C56 177.2(3) . . . . ?
N41 C54 C55 C60 -12.5(5) . . . . ?
C60 C55 C56 C57 0.4(5) . . . . ?
C54 C55 C56 C57 171.2(3) . . . . ?
C55 C56 C57 C58 -4.8(5) . . . . ?
C55 C56 C57 C61 174.8(3) . . . . ?
C56 C57 C58 C59 4.0(4) . . . . ?
C61 C57 C58 C59 -175.5(3) . . . . ?
C57 C58 C59 C60 1.0(4) . . . . ?
C57 C58 C59 C29 -175.1(3) . . . . ?
C28 C29 C59 C58 1.6(6) . . . . ?
C30 C29 C59 C58 177.4(3) . . . . ?
C28 C29 C59 C60 -174.9(3) . . . . ?
C30 C29 C59 C60 0.8(3) . . . . ?
C30 N2 C60 C55 -170.0(3) . . . . ?
Pb1 N2 C60 C55 35.0(4) . . . . ?
C30 N2 C60 C59 3.5(3) . . . . ?
Pb1 N2 C60 C59 -151.56(19) . . . . ?
C56 C55 C60 N2 177.8(3) . . . . ?
C54 C55 C60 N2 7.5(5) . . . . ?
C56 C55 C60 C59 4.7(4) . . . . ?
C54 C55 C60 C59 -165.6(3) . . . . ?
C58 C59 C60 N2 -179.7(3) . . . . ?
C29 C59 C60 N2 -2.7(3) . . . . ?
C58 C59 C60 C55 -5.5(4) . . . . ?
C29 C59 C60 C55 171.5(3) . . . . ?
C58 C57 C61 C62 -119.6(3) . . . . ?
C56 C57 C61 C62 60.9(4) . . . . ?
C58 C57 C61 C63 121.2(3) . . . . ?
C56 C57 C61 C63 -58.3(4) . . . . ?
C58 C57 C61 C64 1.6(4) . . . . ?
C56 C57 C61 C64 -177.9(3) . . . . ?

#------------------------------------------------------------------------------#
#                                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_2
_database_code_depnum_ccdc_archive 'CCDC 2080123'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-06-04 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of diffraction experiment: 15 juin 2020                                 #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H58 Br N3 Pb, C7 H8'
_chemical_formula_sum            'C53 H66 Br N3 Pb'
_chemical_formula_weight         1032.18
_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                   20.2426(19)
_cell_length_b                   10.3176(12)
_cell_length_c                   23.505(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.646(4)
_cell_angle_gamma                90
_cell_volume                     4908.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4204
_cell_measurement_theta_min      2.2155
_cell_measurement_theta_max      24.8934
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0277504
_diffrn_orient_matrix_UB_21      -0.0083641
_diffrn_orient_matrix_UB_31      -0.0400088
_diffrn_orient_matrix_UB_12      -0.0523022
_diffrn_orient_matrix_UB_22      -0.0646454
_diffrn_orient_matrix_UB_32      0.0497918
_diffrn_orient_matrix_UB_13      -0.0269502
_diffrn_orient_matrix_UB_23      0.0307884
_diffrn_orient_matrix_UB_33      0.0116641


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

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2088
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    4.287
_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  0.499
_exptl_absorpt_correction_T_max  0.842

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

# Software                   : BIS V6.2.1/2016-03-01                           #
# Number of scans            :        2                                        #
# Total number of frames [*] :      430                                        #
# Total length of scans  [*] :   215.00 (deg.)                                 #
# Rotation speed         [*] :   110.00 sec./deg.                              #
# Total exposition time  [*] :      6 h  34.2 min.                             #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
# Measurement mode           : shutterless mode                                #
#                                                                              #
#    Scan  Time(s)  Width  DX (mm)  Frames  Theta  Omega    Phi    Chi   T(K)  #
#..............................................................................#
#                                                                              #
#  1 Phi      55.0   0.50     34.0     430   0.27 270.94 216.51  23.00 150.00  #
#  2 Fast     10.0   1.00     50.0     180   0.00 360.00   0.00  54.74 150.00  #
#                                                                              #
#..............................................................................#

_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(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_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_reflns_av_uneti/neti     0.0647
_diffrn_reflns_av_r_equivalents  0.0726
_diffrn_reflns_number            43139
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.156
_diffrn_reflns_theta_max         27.630
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_reflns_number_total             11326
_reflns_number_gt                9127
_reflns_threshold_expression     >2sigma(I)

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

;

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

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_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)+(0.0781P)²+15.3905P] 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         11326
_refine_ls_number_parameters     497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1290
_refine_ls_wR_factor_gt          0.1176
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_restrained_S_all      0.940
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         2.912
_refine_diff_density_min         -2.462
_refine_diff_density_rms         0.156

#------------------------------------------------------------------------------#
#               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'
Br Br -0.2901 2.4595 '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'
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 0.76119(2) 0.34569(2) 0.60654(2) 0.01931(7) Uani 1 1 d . . . . .
Br1 Br 0.70874(3) 0.10683(6) 0.61545(3) 0.03221(14) Uani 1 1 d . . . . .
N1 N 0.7238(2) 0.3860(4) 0.69586(18) 0.0177(9) Uani 1 1 d . . . . .
N21 N 0.8639(2) 0.2927(4) 0.66475(19) 0.0207(9) Uani 1 1 d . . . . .
C12 C 0.9187(3) 0.2656(5) 0.6281(2) 0.0199(10) Uani 1 1 d . . . . .
C13 C 0.9542(3) 0.3695(6) 0.6065(2) 0.0252(12) Uani 1 1 d . . . . .
C14 C 1.0048(3) 0.3436(6) 0.5689(3) 0.0322(13) Uani 1 1 d . . . . .
H14 H 1.029222 0.413209 0.553049 0.039 Uiso 1 1 calc R U . . .
C15 C 1.0200(3) 0.2180(7) 0.5544(3) 0.0357(15) Uani 1 1 d . . . . .
H15 H 1.055748 0.201441 0.529596 0.043 Uiso 1 1 calc R U . . .
C16 C 0.9841(3) 0.1166(6) 0.5755(2) 0.0305(13) Uani 1 1 d . . . . .
H16 H 0.994420 0.030663 0.564191 0.037 Uiso 1 1 calc R U . . .
C17 C 0.9325(3) 0.1375(5) 0.6133(2) 0.0241(11) Uani 1 1 d . . . . .
C18 C 0.9390(3) 0.5080(6) 0.6251(3) 0.0311(13) Uani 1 1 d . . . . .
H18 H 0.891489 0.511178 0.636207 0.037 Uiso 1 1 calc R U . . .
C19 C 0.9802(4) 0.5445(8) 0.6771(3) 0.0506(19) Uani 1 1 d . . . . .
H19A H 0.970872 0.484065 0.708189 0.076 Uiso 1 1 calc R U . . .
H19B H 0.969158 0.632834 0.688965 0.076 Uiso 1 1 calc R U . . .
H19C H 1.027227 0.539971 0.667771 0.076 Uiso 1 1 calc R U . . .
C20 C 0.9489(5) 0.6075(7) 0.5778(4) 0.055(2) Uani 1 1 d . . . . .
H20A H 0.995603 0.609985 0.567403 0.083 Uiso 1 1 calc R U . . .
H20B H 0.935172 0.693240 0.591145 0.083 Uiso 1 1 calc R U . . .
H20C H 0.922153 0.583013 0.544447 0.083 Uiso 1 1 calc R U . . .
C21 C 0.8946(3) 0.0238(6) 0.6374(3) 0.0322(13) Uani 1 1 d . . . . .
H21 H 0.855373 0.058923 0.657772 0.039 Uiso 1 1 calc R U . . .
C22 C 0.8696(4) -0.0663(7) 0.5910(3) 0.0458(18) Uani 1 1 d . . . . .
H22A H 0.845352 -0.016025 0.562248 0.069 Uiso 1 1 calc R U . . .
H22B H 0.840162 -0.131175 0.607594 0.069 Uiso 1 1 calc R U . . .
H22C H 0.907137 -0.109831 0.573296 0.069 Uiso 1 1 calc R U . . .
C23 C 0.9370(4) -0.0492(7) 0.6805(3) 0.0462(18) Uani 1 1 d . . . . .
H23A H 0.977070 -0.080662 0.662006 0.069 Uiso 1 1 calc R U . . .
H23B H 0.912045 -0.122889 0.695380 0.069 Uiso 1 1 calc R U . . .
H23C H 0.949190 0.009042 0.711823 0.069 Uiso 1 1 calc R U . . .
C24 C 0.8711(3) 0.2843(5) 0.7180(2) 0.0215(11) Uani 1 1 d . . . . .
H24 H 0.912898 0.256870 0.732259 0.026 Uiso 1 1 calc R U . . .
C25 C 0.8206(3) 0.3131(5) 0.7589(2) 0.0177(10) Uani 1 1 d . . . . .
C26 C 0.8395(3) 0.2967(5) 0.8161(2) 0.0204(10) Uani 1 1 d . . . . .
H26 H 0.883327 0.268702 0.824023 0.025 Uiso 1 1 calc R U . . .
C27 C 0.7983(3) 0.3186(5) 0.8619(2) 0.0212(11) Uani 1 1 d . . . . .
C28 C 0.7343(3) 0.3575(5) 0.8498(2) 0.0216(11) Uani 1 1 d . . . . .
H28 H 0.704290 0.372085 0.879917 0.026 Uiso 1 1 calc R U . . .
C29 C 0.7138(3) 0.3753(5) 0.7934(2) 0.0169(10) Uani 1 1 d . . . . .
C30 C 0.7557(3) 0.3552(5) 0.7474(2) 0.0164(10) Uani 1 1 d . . . . .
C31 C 0.8246(3) 0.3032(6) 0.9227(2) 0.0257(12) Uani 1 1 d . . . . .
C32 C 0.7742(3) 0.3421(7) 0.9668(3) 0.0375(15) Uani 1 1 d . . . . .
H32A H 0.759609 0.431229 0.959583 0.056 Uiso 1 1 calc R U . . .
H32B H 0.794281 0.336660 1.004874 0.056 Uiso 1 1 calc R U . . .
H32C H 0.736148 0.283569 0.964481 0.056 Uiso 1 1 calc R U . . .
C33 C 0.8437(4) 0.1606(7) 0.9335(3) 0.0459(18) Uani 1 1 d . . . . .
H33A H 0.804315 0.105953 0.930048 0.069 Uiso 1 1 calc R U . . .
H33B H 0.862754 0.151933 0.971794 0.069 Uiso 1 1 calc R U . . .
H33C H 0.876329 0.133356 0.905348 0.069 Uiso 1 1 calc R U . . .
C34 C 0.8864(4) 0.3874(9) 0.9304(3) 0.053(2) Uani 1 1 d . . . . .
H34A H 0.919405 0.362410 0.902213 0.080 Uiso 1 1 calc R U . . .
H34B H 0.904727 0.374858 0.968749 0.080 Uiso 1 1 calc R U . . .
H34C H 0.874649 0.478765 0.925047 0.080 Uiso 1 1 calc R U . . .
N41 N 0.6517(2) 0.4467(4) 0.58193(18) 0.0213(9) Uani 1 1 d . . . . .
C42 C 0.6442(3) 0.4546(5) 0.5216(2) 0.0191(10) Uani 1 1 d . . . . .
C43 C 0.6797(3) 0.5510(5) 0.4922(2) 0.0238(11) Uani 1 1 d . . . . .
C44 C 0.6756(3) 0.5527(6) 0.4335(3) 0.0342(14) Uani 1 1 d . . . . .
H44 H 0.698294 0.617927 0.413021 0.041 Uiso 1 1 calc R U . . .
C45 C 0.6388(4) 0.4608(7) 0.4041(2) 0.0367(15) Uani 1 1 d . . . . .
H45 H 0.637968 0.461613 0.363653 0.044 Uiso 1 1 calc R U . . .
C46 C 0.6041(3) 0.3695(6) 0.4327(2) 0.0301(13) Uani 1 1 d . . . . .
H46 H 0.577891 0.309251 0.411794 0.036 Uiso 1 1 calc R U . . .
C47 C 0.6059(3) 0.3621(5) 0.4919(2) 0.0232(11) Uani 1 1 d . . . . .
C48 C 0.7196(3) 0.6550(6) 0.5239(3) 0.0289(12) Uani 1 1 d . . . . .
H48 H 0.731242 0.619505 0.562302 0.035 Uiso 1 1 calc R U . . .
C49 C 0.6778(4) 0.7738(8) 0.5328(4) 0.063(2) Uani 1 1 d . . . . .
H49A H 0.703764 0.839574 0.553135 0.094 Uiso 1 1 calc R U . . .
H49B H 0.638979 0.750873 0.555152 0.094 Uiso 1 1 calc R U . . .
H49C H 0.663530 0.808239 0.495770 0.094 Uiso 1 1 calc R U . . .
C50 C 0.7833(4) 0.6880(9) 0.4946(4) 0.059(2) Uani 1 1 d . . . . .
H50A H 0.773459 0.726075 0.457274 0.089 Uiso 1 1 calc R U . . .
H50B H 0.809543 0.609055 0.489742 0.089 Uiso 1 1 calc R U . . .
H50C H 0.808273 0.750336 0.517808 0.089 Uiso 1 1 calc R U . . .
C51 C 0.5667(3) 0.2573(6) 0.5214(2) 0.0268(12) Uani 1 1 d . . . . .
H51 H 0.581205 0.256206 0.562175 0.032 Uiso 1 1 calc R U . . .
C52 C 0.5797(4) 0.1231(7) 0.4972(3) 0.0424(17) Uani 1 1 d . . . . .
H52A H 0.562508 0.118443 0.458099 0.064 Uiso 1 1 calc R U . . .
H52B H 0.557672 0.057858 0.520591 0.064 Uiso 1 1 calc R U . . .
H52C H 0.627394 0.106451 0.497275 0.064 Uiso 1 1 calc R U . . .
C53 C 0.4934(3) 0.2885(8) 0.5201(4) 0.0497(19) Uani 1 1 d . . . . .
H53A H 0.486248 0.374611 0.536536 0.075 Uiso 1 1 calc R U . . .
H53B H 0.469484 0.223628 0.542276 0.075 Uiso 1 1 calc R U . . .
H53C H 0.477184 0.287493 0.480660 0.075 Uiso 1 1 calc R U . . .
C54 C 0.6049(3) 0.4747(5) 0.6152(2) 0.0243(11) Uani 1 1 d . . . . .
H54 H 0.565318 0.506316 0.598078 0.029 Uiso 1 1 calc R U . . .
C55 C 0.6058(3) 0.4632(5) 0.6765(2) 0.0220(11) Uani 1 1 d . . . . .
C56 C 0.5475(3) 0.4953(6) 0.7040(2) 0.0268(12) Uani 1 1 d . . . . .
H56 H 0.511177 0.523004 0.681149 0.032 Uiso 1 1 calc R U . . .
C57 C 0.5387(3) 0.4897(6) 0.7627(2) 0.0291(13) Uani 1 1 d . . . . .
C58 C 0.5926(3) 0.4505(6) 0.7954(2) 0.0266(12) Uani 1 1 d . . . . .
H58 H 0.588925 0.445590 0.835554 0.032 Uiso 1 1 calc R U . . .
C59 C 0.6516(3) 0.4184(5) 0.7699(2) 0.0220(11) Uani 1 1 d . . . . .
C60 C 0.6602(3) 0.4229(5) 0.7103(2) 0.0190(10) Uani 1 1 d . . . . .
C61 C 0.4736(3) 0.5230(8) 0.7917(3) 0.0407(16) Uani 1 1 d . . . . .
C62 C 0.4865(5) 0.6370(12) 0.8335(5) 0.086(4) Uani 1 1 d . . . . .
H62A H 0.500198 0.713704 0.812065 0.129 Uiso 1 1 calc R U . . .
H62B H 0.521538 0.612789 0.860602 0.129 Uiso 1 1 calc R U . . .
H62C H 0.445949 0.656391 0.854203 0.129 Uiso 1 1 calc R U . . .
C63 C 0.4508(4) 0.4121(11) 0.8272(5) 0.080(3) Uani 1 1 d . . . . .
H63A H 0.410408 0.436763 0.847098 0.119 Uiso 1 1 calc R U . . .
H63B H 0.485223 0.389360 0.855024 0.119 Uiso 1 1 calc R U . . .
H63C H 0.441611 0.337242 0.802622 0.119 Uiso 1 1 calc R U . . .
C64 C 0.4220(4) 0.5697(13) 0.7511(3) 0.081(4) Uani 1 1 d . . . . .
H64A H 0.412167 0.501653 0.723158 0.122 Uiso 1 1 calc R U . . .
H64B H 0.437992 0.647116 0.731407 0.122 Uiso 1 1 calc R U . . .
H64C H 0.381783 0.591104 0.771948 0.122 Uiso 1 1 calc R U . . .
C101 C 0.7687(3) 0.9039(5) 0.7561(3) 0.0737(12) Uani 1 1 d G . . . .
H101 H 0.740539 0.964241 0.737194 0.088 Uiso 1 1 calc R U . . .
C102 C 0.8036(4) 0.9411(4) 0.8047(3) 0.0737(12) Uani 1 1 d G . . . .
H102 H 0.799274 1.026705 0.819011 0.088 Uiso 1 1 calc R U . . .
C103 C 0.8447(3) 0.8528(6) 0.8323(2) 0.0737(12) Uani 1 1 d G . . . .
H103 H 0.868544 0.878196 0.865541 0.088 Uiso 1 1 calc R U . . .
C104 C 0.8510(3) 0.7275(5) 0.8114(3) 0.0737(12) Uani 1 1 d G . . . .
H104 H 0.879082 0.667224 0.830255 0.088 Uiso 1 1 calc R U . . .
C105 C 0.8161(4) 0.6904(4) 0.7628(3) 0.0737(12) Uani 1 1 d G . . . .
H105 H 0.820348 0.604757 0.748438 0.088 Uiso 1 1 calc R U . . .
C106 C 0.7749(4) 0.7786(6) 0.7351(2) 0.0737(12) Uani 1 1 d G . . . .
C107 C 0.7370(7) 0.7392(12) 0.6846(6) 0.108(5) Uani 1 1 d . . . . .
H10A H 0.737775 0.808965 0.656327 0.162 Uiso 1 1 calc R U . . .
H10B H 0.691191 0.721485 0.695266 0.162 Uiso 1 1 calc R U . . .
H10C H 0.756567 0.660764 0.668414 0.162 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 N1 2.278(4) . ?
Pb1 N41 2.511(4) . ?
Pb1 N21 2.535(5) . ?
Pb1 Br1 2.6925(7) . ?
N1 C60 1.388(7) . ?
N1 C30 1.404(6) . ?
N21 C24 1.262(7) . ?
N21 C12 1.440(7) . ?
C12 C13 1.390(8) . ?
C12 C17 1.396(7) . ?
C13 C14 1.386(8) . ?
C13 C18 1.526(8) . ?
C14 C15 1.376(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(8) . ?
C16 H16 0.9500 . ?
C17 C21 1.515(9) . ?
C18 C19 1.520(10) . ?
C18 C20 1.528(9) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.514(9) . ?
C21 C23 1.519(9) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.441(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.406(7) . ?
C25 C30 1.406(7) . ?
C26 C27 1.387(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(8) . ?
C27 C31 1.528(7) . ?
C28 C29 1.397(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.397(7) . ?
C29 C59 1.440(7) . ?
C31 C32 1.517(9) . ?
C31 C34 1.532(9) . ?
C31 C33 1.542(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N41 C54 1.267(7) . ?
N41 C42 1.427(6) . ?
C42 C43 1.411(8) . ?
C42 C47 1.410(8) . ?
C43 C44 1.382(8) . ?
C43 C48 1.531(8) . ?
C44 C45 1.386(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.358(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.394(8) . ?
C46 H46 0.9500 . ?
C47 C51 1.513(8) . ?
C48 C49 1.505(10) . ?
C48 C50 1.508(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 1.518(9) . ?
C51 C52 1.521(9) . ?
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 C55 1.446(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.392(7) . ?
C55 C60 1.412(7) . ?
C56 C57 1.395(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.387(8) . ?
C57 C61 1.530(8) . ?
C58 C59 1.382(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.415(7) . ?
C61 C64 1.488(10) . ?
C61 C63 1.492(12) . ?
C61 C62 1.553(12) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C101 H101 0.9500 . ?
C102 C103 1.3900 . ?
C102 H102 0.9500 . ?
C103 C104 1.3900 . ?
C103 H103 0.9500 . ?
C104 C105 1.3900 . ?
C104 H104 0.9500 . ?
C105 C106 1.3900 . ?
C105 H105 0.9500 . ?
C106 C107 1.465(12) . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 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
N1 Pb1 N41 80.48(15) . . ?
N1 Pb1 N21 79.70(14) . . ?
N41 Pb1 N21 158.45(14) . . ?
N1 Pb1 Br1 87.71(11) . . ?
N41 Pb1 Br1 92.85(11) . . ?
N21 Pb1 Br1 94.72(10) . . ?
C60 N1 C30 105.7(4) . . ?
C60 N1 Pb1 126.4(3) . . ?
C30 N1 Pb1 126.8(3) . . ?
C24 N21 C12 120.0(5) . . ?
C24 N21 Pb1 129.4(4) . . ?
C12 N21 Pb1 110.6(3) . . ?
C13 C12 C17 122.3(5) . . ?
C13 C12 N21 118.3(5) . . ?
C17 C12 N21 119.4(5) . . ?
C14 C13 C12 118.2(5) . . ?
C14 C13 C18 121.0(5) . . ?
C12 C13 C18 120.7(5) . . ?
C15 C14 C13 120.6(6) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 120.6(6) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 121.1(6) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C12 C17 C16 117.3(5) . . ?
C12 C17 C21 122.4(5) . . ?
C16 C17 C21 120.3(5) . . ?
C19 C18 C13 110.6(6) . . ?
C19 C18 C20 110.1(6) . . ?
C13 C18 C20 113.1(6) . . ?
C19 C18 H18 107.6 . . ?
C13 C18 H18 107.6 . . ?
C20 C18 H18 107.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 C22 111.8(6) . . ?
C17 C21 C23 110.4(6) . . ?
C22 C21 C23 110.9(6) . . ?
C17 C21 H21 107.8 . . ?
C22 C21 H21 107.8 . . ?
C23 C21 H21 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N21 C24 C25 124.9(5) . . ?
N21 C24 H24 117.6 . . ?
C25 C24 H24 117.6 . . ?
C26 C25 C30 117.6(5) . . ?
C26 C25 C24 115.2(5) . . ?
C30 C25 C24 127.2(5) . . ?
C27 C26 C25 124.3(5) . . ?
C27 C26 H26 117.8 . . ?
C25 C26 H26 117.8 . . ?
C28 C27 C26 117.3(5) . . ?
C28 C27 C31 122.6(5) . . ?
C26 C27 C31 120.1(5) . . ?
C27 C28 C29 120.0(5) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 122.6(5) . . ?
C28 C29 C59 130.9(5) . . ?
C30 C29 C59 106.5(4) . . ?
C29 C30 N1 110.9(4) . . ?
C29 C30 C25 118.1(5) . . ?
N1 C30 C25 130.9(5) . . ?
C32 C31 C27 112.4(5) . . ?
C32 C31 C34 108.9(6) . . ?
C27 C31 C34 109.1(5) . . ?
C32 C31 C33 108.1(5) . . ?
C27 C31 C33 109.7(5) . . ?
C34 C31 C33 108.6(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C54 N41 C42 121.9(5) . . ?
C54 N41 Pb1 128.1(4) . . ?
C42 N41 Pb1 109.6(3) . . ?
C43 C42 C47 121.0(5) . . ?
C43 C42 N41 118.6(5) . . ?
C47 C42 N41 120.3(5) . . ?
C44 C43 C42 118.2(5) . . ?
C44 C43 C48 120.2(5) . . ?
C42 C43 C48 121.6(5) . . ?
C43 C44 C45 121.1(6) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C46 C45 C44 120.3(5) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 121.6(5) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 H46 119.2 . . ?
C46 C47 C42 117.7(5) . . ?
C46 C47 C51 119.2(5) . . ?
C42 C47 C51 123.0(5) . . ?
C49 C48 C50 111.3(7) . . ?
C49 C48 C43 110.2(5) . . ?
C50 C48 C43 112.7(5) . . ?
C49 C48 H48 107.5 . . ?
C50 C48 H48 107.5 . . ?
C43 C48 H48 107.5 . . ?
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 . . ?
C47 C51 C53 110.9(5) . . ?
C47 C51 C52 112.7(5) . . ?
C53 C51 C52 111.1(6) . . ?
C47 C51 H51 107.3 . . ?
C53 C51 H51 107.3 . . ?
C52 C51 H51 107.3 . . ?
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 . . ?
N41 C54 C55 126.4(5) . . ?
N41 C54 H54 116.8 . . ?
C55 C54 H54 116.8 . . ?
C56 C55 C60 117.9(5) . . ?
C56 C55 C54 116.2(5) . . ?
C60 C55 C54 125.9(5) . . ?
C55 C56 C57 124.6(5) . . ?
C55 C56 H56 117.7 . . ?
C57 C56 H56 117.7 . . ?
C58 C57 C56 116.8(5) . . ?
C58 C57 C61 119.7(5) . . ?
C56 C57 C61 123.5(5) . . ?
C59 C58 C57 120.5(5) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C58 C59 C60 122.5(5) . . ?
C58 C59 C29 131.6(5) . . ?
C60 C59 C29 105.9(5) . . ?
N1 C60 C55 131.5(5) . . ?
N1 C60 C59 110.9(4) . . ?
C55 C60 C59 117.6(5) . . ?
C64 C61 C63 112.7(8) . . ?
C64 C61 C57 112.9(5) . . ?
C63 C61 C57 110.6(6) . . ?
C64 C61 C62 105.8(8) . . ?
C63 C61 C62 106.2(8) . . ?
C57 C61 C62 108.2(7) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C102 C101 C106 120.0 . . ?
C102 C101 H101 120.0 . . ?
C106 C101 H101 120.0 . . ?
C101 C102 C103 120.0 . . ?
C101 C102 H102 120.0 . . ?
C103 C102 H102 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C103 C104 C105 120.0 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 H104 120.0 . . ?
C106 C105 C104 120.0 . . ?
C106 C105 H105 120.0 . . ?
C104 C105 H105 120.0 . . ?
C105 C106 C101 120.0 . . ?
C105 C106 C107 120.2(7) . . ?
C101 C106 C107 119.8(7) . . ?
C106 C107 H10A 109.5 . . ?
C106 C107 H10B 109.5 . . ?
H10A C107 H10B 109.5 . . ?
C106 C107 H10C 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 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
C24 N21 C12 C13 -99.4(6) . . . . ?
Pb1 N21 C12 C13 82.6(5) . . . . ?
C24 N21 C12 C17 83.5(7) . . . . ?
Pb1 N21 C12 C17 -94.4(5) . . . . ?
C17 C12 C13 C14 0.2(8) . . . . ?
N21 C12 C13 C14 -176.8(5) . . . . ?
C17 C12 C13 C18 -178.1(5) . . . . ?
N21 C12 C13 C18 5.0(8) . . . . ?
C12 C13 C14 C15 -1.2(9) . . . . ?
C18 C13 C14 C15 177.0(6) . . . . ?
C13 C14 C15 C16 2.0(10) . . . . ?
C14 C15 C16 C17 -1.8(10) . . . . ?
C13 C12 C17 C16 0.1(8) . . . . ?
N21 C12 C17 C16 177.0(5) . . . . ?
C13 C12 C17 C21 179.1(5) . . . . ?
N21 C12 C17 C21 -4.0(8) . . . . ?
C15 C16 C17 C12 0.8(9) . . . . ?
C15 C16 C17 C21 -178.3(6) . . . . ?
C14 C13 C18 C19 -88.3(7) . . . . ?
C12 C13 C18 C19 89.9(7) . . . . ?
C14 C13 C18 C20 35.8(9) . . . . ?
C12 C13 C18 C20 -146.1(6) . . . . ?
C12 C17 C21 C22 129.1(6) . . . . ?
C16 C17 C21 C22 -51.9(8) . . . . ?
C12 C17 C21 C23 -106.9(7) . . . . ?
C16 C17 C21 C23 72.1(7) . . . . ?
C12 N21 C24 C25 177.9(5) . . . . ?
Pb1 N21 C24 C25 -4.6(8) . . . . ?
N21 C24 C25 C26 179.9(5) . . . . ?
N21 C24 C25 C30 -0.2(9) . . . . ?
C30 C25 C26 C27 0.3(8) . . . . ?
C24 C25 C26 C27 -179.7(5) . . . . ?
C25 C26 C27 C28 0.9(8) . . . . ?
C25 C26 C27 C31 -177.4(5) . . . . ?
C26 C27 C28 C29 -1.1(8) . . . . ?
C31 C27 C28 C29 177.2(5) . . . . ?
C27 C28 C29 C30 0.1(8) . . . . ?
C27 C28 C29 C59 -177.9(5) . . . . ?
C28 C29 C30 N1 -177.1(5) . . . . ?
C59 C29 C30 N1 1.3(6) . . . . ?
C28 C29 C30 C25 1.2(8) . . . . ?
C59 C29 C30 C25 179.6(5) . . . . ?
C60 N1 C30 C29 -1.5(6) . . . . ?
Pb1 N1 C30 C29 -170.5(3) . . . . ?
C60 N1 C30 C25 -179.5(5) . . . . ?
Pb1 N1 C30 C25 11.5(8) . . . . ?
C26 C25 C30 C29 -1.3(7) . . . . ?
C24 C25 C30 C29 178.7(5) . . . . ?
C26 C25 C30 N1 176.5(5) . . . . ?
C24 C25 C30 N1 -3.4(9) . . . . ?
C28 C27 C31 C32 -3.1(8) . . . . ?
C26 C27 C31 C32 175.2(5) . . . . ?
C28 C27 C31 C34 -124.0(7) . . . . ?
C26 C27 C31 C34 54.2(8) . . . . ?
C28 C27 C31 C33 117.2(6) . . . . ?
C26 C27 C31 C33 -64.6(7) . . . . ?
C54 N41 C42 C43 111.7(6) . . . . ?
Pb1 N41 C42 C43 -75.4(5) . . . . ?
C54 N41 C42 C47 -72.7(7) . . . . ?
Pb1 N41 C42 C47 100.2(5) . . . . ?
C47 C42 C43 C44 0.3(8) . . . . ?
N41 C42 C43 C44 175.9(5) . . . . ?
C47 C42 C43 C48 177.8(5) . . . . ?
N41 C42 C43 C48 -6.7(8) . . . . ?
C42 C43 C44 C45 -1.4(10) . . . . ?
C48 C43 C44 C45 -178.9(6) . . . . ?
C43 C44 C45 C46 2.4(11) . . . . ?
C44 C45 C46 C47 -2.3(11) . . . . ?
C45 C46 C47 C42 1.2(9) . . . . ?
C45 C46 C47 C51 -179.3(6) . . . . ?
C43 C42 C47 C46 -0.2(8) . . . . ?
N41 C42 C47 C46 -175.7(5) . . . . ?
C43 C42 C47 C51 -179.7(5) . . . . ?
N41 C42 C47 C51 4.8(8) . . . . ?
C44 C43 C48 C49 84.8(8) . . . . ?
C42 C43 C48 C49 -92.5(7) . . . . ?
C44 C43 C48 C50 -40.2(9) . . . . ?
C42 C43 C48 C50 142.5(7) . . . . ?
C46 C47 C51 C53 -74.4(7) . . . . ?
C42 C47 C51 C53 105.1(7) . . . . ?
C46 C47 C51 C52 50.8(8) . . . . ?
C42 C47 C51 C52 -129.7(6) . . . . ?
C42 N41 C54 C55 176.4(5) . . . . ?
Pb1 N41 C54 C55 4.9(9) . . . . ?
N41 C54 C55 C56 -177.7(6) . . . . ?
N41 C54 C55 C60 2.4(10) . . . . ?
C60 C55 C56 C57 -0.4(9) . . . . ?
C54 C55 C56 C57 179.6(6) . . . . ?
C55 C56 C57 C58 0.7(10) . . . . ?
C55 C56 C57 C61 -178.7(6) . . . . ?
C56 C57 C58 C59 -0.3(9) . . . . ?
C61 C57 C58 C59 179.2(6) . . . . ?
C57 C58 C59 C60 -0.4(9) . . . . ?
C57 C58 C59 C29 -179.8(6) . . . . ?
C28 C29 C59 C58 -2.9(10) . . . . ?
C30 C29 C59 C58 178.9(6) . . . . ?
C28 C29 C59 C60 177.6(6) . . . . ?
C30 C29 C59 C60 -0.6(6) . . . . ?
C30 N1 C60 C55 -179.5(6) . . . . ?
Pb1 N1 C60 C55 -10.5(8) . . . . ?
C30 N1 C60 C59 1.1(6) . . . . ?
Pb1 N1 C60 C59 170.2(3) . . . . ?
C56 C55 C60 N1 -179.6(6) . . . . ?
C54 C55 C60 N1 0.4(10) . . . . ?
C56 C55 C60 C59 -0.2(8) . . . . ?
C54 C55 C60 C59 179.7(5) . . . . ?
C58 C59 C60 N1 -179.9(5) . . . . ?
C29 C59 C60 N1 -0.3(6) . . . . ?
C58 C59 C60 C55 0.6(8) . . . . ?
C29 C59 C60 C55 -179.8(5) . . . . ?
C58 C57 C61 C64 177.0(8) . . . . ?
C56 C57 C61 C64 -3.5(11) . . . . ?
C58 C57 C61 C63 -55.6(10) . . . . ?
C56 C57 C61 C63 123.8(8) . . . . ?
C58 C57 C61 C62 60.3(9) . . . . ?
C56 C57 C61 C62 -120.3(8) . . . . ?
C106 C101 C102 C103 0.0 . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C104 C105 C106 C101 0.0 . . . . ?
C104 C105 C106 C107 -178.7(9) . . . . ?
C102 C101 C106 C105 0.0 . . . . ?
C102 C101 C106 C107 178.7(9) . . . . ?

#------------------------------------------------------------------------------#
#                                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_4
_database_code_depnum_ccdc_archive 'CCDC 2080125'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-06-04 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 15 janvier 2021                                          #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C52 H76 N4 Pb Si2'
_chemical_formula_sum            'C52 H76 N4 Pb Si2'
_chemical_formula_weight         1020.53
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#


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

_cell_length_a                   12.9223(7)
_cell_length_b                   13.4651(7)
_cell_length_c                   16.5207(10)
_cell_angle_alpha                69.747(2)
_cell_angle_beta                 78.014(2)
_cell_angle_gamma                76.292(2)
_cell_volume                     2595.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      2.2454
_cell_measurement_theta_max      27.4875
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0578022
_diffrn_orient_matrix_UB_21      0.0072081
_diffrn_orient_matrix_UB_31      0.0554501
_diffrn_orient_matrix_UB_12      0.0621155
_diffrn_orient_matrix_UB_22      -0.0212888
_diffrn_orient_matrix_UB_32      0.0465227
_diffrn_orient_matrix_UB_13      0.0062767
_diffrn_orient_matrix_UB_23      0.0631517
_diffrn_orient_matrix_UB_33      -0.0146904


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

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1052
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    3.333
_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  0.414
_exptl_absorpt_correction_T_max  0.648

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

# Software                   : BIS 2014.5.0.0/23-May-2014 && APEX2_2014.11-0   #
# Number of scans            :        4                                        #
# Total number of frames     :      675                                        #
# Total length of scans      :   675.00 (deg.)                                 #
# Rotation speed             :    10.00 sec./deg.                              #
# Total exposition time      :      1 h  52.5 min.                             #
#                                                                              #
#    Scan  Time(s)  Width  DX (mm)  Frames  Theta  Omega    Phi    Chi   T(K)  #
#..............................................................................#
#                                                                              #
#  1 Omega    10.0   1.00     35.0     105  14.94  14.55   0.00 305.26 149.93  #
#  2 Phi      10.0   1.00     35.0     360  14.94  10.40 360.00 337.00 149.93  #
#  3 Omega    10.0   1.00     35.0     105  14.94  14.55 120.00 305.26 149.93  #
#  4 Omega    10.0   1.00     35.0     105  14.94  14.55 240.00 305.26 150.05  #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.33
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_uneti/neti     0.0407
_diffrn_reflns_av_r_equivalents  0.0408
_diffrn_reflns_number            43791
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.409
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             11927
_reflns_number_gt                10813
_reflns_threshold_expression     >2sigma(I)

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

;

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'

#------------------------------------------------------------------------------#
#                            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)+(0.0188P)²+0.9198P] 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         11927
_refine_ls_number_parameters     552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0507
_refine_ls_wR_factor_gt          0.0485
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.831
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.085

#------------------------------------------------------------------------------#
#               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'
N N 0.0061 0.0033 '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 0.31956(2) 0.45052(2) 0.34420(2) 0.01352(3) Uani 1 1 d . . . . .
Si1 Si 0.09723(5) 0.47126(6) 0.27168(5) 0.02257(15) Uani 1 1 d . . . . .
Si2 Si 0.28673(6) 0.50012(6) 0.12550(4) 0.02385(15) Uani 1 1 d . . . . .
N1 N 0.23020(15) 0.48129(16) 0.23275(12) 0.0194(4) Uani 1 1 d . . . . .
C2 C 0.0510(2) 0.5089(2) 0.37463(18) 0.0311(6) Uani 1 1 d . . . . .
H2A H 0.084386 0.452726 0.422658 0.047 Uiso 1 1 calc R U . . .
H2B H -0.027420 0.516272 0.388254 0.047 Uiso 1 1 calc R U . . .
H2C H 0.071926 0.577449 0.366596 0.047 Uiso 1 1 calc R U . . .
C3 C 0.0739(2) 0.3308(2) 0.3011(2) 0.0417(8) Uani 1 1 d . . . . .
H3A H 0.098119 0.305190 0.250338 0.063 Uiso 1 1 calc R U . . .
H3B H -0.002987 0.329302 0.319725 0.063 Uiso 1 1 calc R U . . .
H3C H 0.114318 0.284024 0.348758 0.063 Uiso 1 1 calc R U . . .
C4 C 0.0010(2) 0.5570(3) 0.1928(2) 0.0416(8) Uani 1 1 d . . . . .
H4A H 0.027165 0.623974 0.158228 0.062 Uiso 1 1 calc R U . . .
H4B H -0.070046 0.573877 0.225014 0.062 Uiso 1 1 calc R U . . .
H4C H -0.004187 0.517985 0.153977 0.062 Uiso 1 1 calc R U . . .
C5 C 0.2116(3) 0.4516(3) 0.06498(19) 0.0444(8) Uani 1 1 d . . . . .
H5A H 0.203294 0.377051 0.097345 0.067 Uiso 1 1 calc R U . . .
H5B H 0.251727 0.455212 0.007081 0.067 Uiso 1 1 calc R U . . .
H5C H 0.140415 0.497216 0.058943 0.067 Uiso 1 1 calc R U . . .
C6 C 0.4281(2) 0.4262(2) 0.11116(17) 0.0346(7) Uani 1 1 d . . . . .
H6A H 0.477822 0.468043 0.116002 0.052 Uiso 1 1 calc R U . . .
H6B H 0.444721 0.416009 0.053619 0.052 Uiso 1 1 calc R U . . .
H6C H 0.435761 0.355912 0.156359 0.052 Uiso 1 1 calc R U . . .
C7 C 0.2891(3) 0.6455(2) 0.0656(2) 0.0488(9) Uani 1 1 d . . . . .
H7A H 0.215731 0.686703 0.068876 0.073 Uiso 1 1 calc R U . . .
H7B H 0.318946 0.654126 0.004434 0.073 Uiso 1 1 calc R U . . .
H7C H 0.333897 0.671845 0.091945 0.073 Uiso 1 1 calc R U . . .
N8 N 0.49321(14) 0.47527(14) 0.27446(12) 0.0141(4) Uani 1 1 d . . . . .
N11 N 0.30903(14) 0.65506(14) 0.32111(12) 0.0157(4) Uani 1 1 d . . . . .
C12 C 0.21968(17) 0.70636(18) 0.37054(16) 0.0178(5) Uani 1 1 d . . . . .
C13 C 0.13256(19) 0.77438(19) 0.32904(17) 0.0231(5) Uani 1 1 d . . . . .
C14 C 0.0511(2) 0.8249(2) 0.3800(2) 0.0335(7) Uani 1 1 d . . . . .
H14 H -0.008985 0.872097 0.354314 0.040 Uiso 1 1 calc R U . . .
C15 C 0.0564(2) 0.8077(2) 0.4662(2) 0.0409(8) Uani 1 1 d . . . . .
H15 H 0.000736 0.844009 0.498973 0.049 Uiso 1 1 calc R U . . .
C16 C 0.1413(2) 0.7386(2) 0.50537(19) 0.0354(7) Uani 1 1 d . . . . .
H16 H 0.143418 0.727177 0.565106 0.043 Uiso 1 1 calc R U . . .
C17 C 0.22447(19) 0.68491(19) 0.45881(16) 0.0226(5) Uani 1 1 d . . . . .
C18 C 0.1254(2) 0.7900(2) 0.23467(18) 0.0264(6) Uani 1 1 d . . . . .
H18 H 0.164541 0.722648 0.221485 0.032 Uiso 1 1 calc R U . . .
C19 C 0.1775(2) 0.8833(2) 0.17028(19) 0.0353(7) Uani 1 1 d . . . . .
H19A H 0.141382 0.950447 0.182344 0.053 Uiso 1 1 calc R U . . .
H19B H 0.170583 0.889348 0.110714 0.053 Uiso 1 1 calc R U . . .
H19C H 0.253750 0.869933 0.176531 0.053 Uiso 1 1 calc R U . . .
C20 C 0.0086(2) 0.8085(2) 0.2178(2) 0.0408(7) Uani 1 1 d . . . . .
H20A H -0.026757 0.750348 0.259403 0.061 Uiso 1 1 calc R U . . .
H20B H 0.008219 0.809284 0.158337 0.061 Uiso 1 1 calc R U . . .
H20C H -0.030048 0.877576 0.224968 0.061 Uiso 1 1 calc R U . . .
C21 C 0.3188(2) 0.6090(2) 0.50214(17) 0.0279(6) Uani 1 1 d . . . . .
H21 H 0.353040 0.560090 0.466461 0.033 Uiso 1 1 calc R U . . .
C22 C 0.2846(3) 0.5383(3) 0.5946(2) 0.0461(8) Uani 1 1 d . . . . .
H22A H 0.346999 0.485531 0.616828 0.069 Uiso 1 1 calc R U . . .
H22B H 0.228897 0.500689 0.593521 0.069 Uiso 1 1 calc R U . . .
H22C H 0.256200 0.583512 0.632504 0.069 Uiso 1 1 calc R U . . .
C23 C 0.4034(3) 0.6712(3) 0.5024(2) 0.0483(8) Uani 1 1 d . . . . .
H23A H 0.430298 0.709554 0.442270 0.072 Uiso 1 1 calc R U . . .
H23B H 0.463150 0.620776 0.530954 0.072 Uiso 1 1 calc R U . . .
H23C H 0.371101 0.723043 0.534066 0.072 Uiso 1 1 calc R U . . .
C24 C 0.38094(17) 0.71167(18) 0.27952(15) 0.0164(5) Uani 1 1 d . . . . .
H24 H 0.366226 0.783863 0.280413 0.020 Uiso 1 1 calc R U . . .
C25 C 0.48233(17) 0.67852(17) 0.23114(14) 0.0154(5) Uani 1 1 d . . . . .
C26 C 0.54155(17) 0.76040(18) 0.18462(15) 0.0165(5) Uani 1 1 d . . . . .
H26 H 0.509405 0.831711 0.184256 0.020 Uiso 1 1 calc R U . . .
C27 C 0.64494(17) 0.74452(17) 0.13854(14) 0.0145(4) Uani 1 1 d . . . . .
C28 C 0.69133(17) 0.63929(17) 0.14152(14) 0.0150(5) Uani 1 1 d . . . . .
H28 H 0.761808 0.624445 0.112113 0.018 Uiso 1 1 calc R U . . .
C29 C 0.63532(17) 0.55538(17) 0.18728(14) 0.0138(4) Uani 1 1 d . . . . .
C30 C 0.52956(17) 0.57200(17) 0.23155(14) 0.0142(4) Uani 1 1 d . . . . .
C31 C 0.70204(18) 0.84041(18) 0.08954(15) 0.0174(5) Uani 1 1 d . . . . .
C32 C 0.81018(19) 0.8078(2) 0.03821(17) 0.0261(6) Uani 1 1 d . . . . .
H32A H 0.857853 0.755286 0.078494 0.039 Uiso 1 1 calc R U . . .
H32B H 0.843068 0.871535 0.006675 0.039 Uiso 1 1 calc R U . . .
H32C H 0.798885 0.775605 -0.003443 0.039 Uiso 1 1 calc R U . . .
C33 C 0.6305(2) 0.9263(2) 0.02655(18) 0.0355(7) Uani 1 1 d . . . . .
H33A H 0.667933 0.986701 -0.006125 0.053 Uiso 1 1 calc R U . . .
H33B H 0.563305 0.952000 0.059475 0.053 Uiso 1 1 calc R U . . .
H33C H 0.614298 0.895434 -0.014074 0.053 Uiso 1 1 calc R U . . .
C34 C 0.7233(2) 0.8881(2) 0.15520(19) 0.0374(7) Uani 1 1 d . . . . .
H34A H 0.766770 0.832415 0.197196 0.056 Uiso 1 1 calc R U . . .
H34B H 0.654735 0.914405 0.186090 0.056 Uiso 1 1 calc R U . . .
H34C H 0.762123 0.947863 0.124259 0.056 Uiso 1 1 calc R U . . .
N41 N 0.40863(14) 0.24928(14) 0.35233(12) 0.0152(4) Uani 1 1 d . . . . .
C42 C 0.34591(17) 0.16534(17) 0.39890(16) 0.0172(5) Uani 1 1 d . . . . .
C43 C 0.31890(19) 0.14007(18) 0.48923(16) 0.0218(5) Uani 1 1 d . . . . .
C44 C 0.2607(2) 0.0569(2) 0.53220(19) 0.0326(6) Uani 1 1 d . . . . .
H44 H 0.241368 0.038383 0.593586 0.039 Uiso 1 1 calc R U . . .
C45 C 0.2308(2) 0.0011(2) 0.4877(2) 0.0380(7) Uani 1 1 d . . . . .
H45 H 0.192744 -0.056417 0.518401 0.046 Uiso 1 1 calc R U . . .
C46 C 0.2561(2) 0.0289(2) 0.3986(2) 0.0346(7) Uani 1 1 d . . . . .
H46 H 0.234249 -0.009604 0.368427 0.042 Uiso 1 1 calc R U . . .
C47 C 0.31295(19) 0.11202(19) 0.35117(18) 0.0239(5) Uani 1 1 d . . . . .
C48 C 0.3515(2) 0.1972(2) 0.54186(16) 0.0259(6) Uani 1 1 d . . . . .
H48 H 0.389906 0.255198 0.500188 0.031 Uiso 1 1 calc R U . . .
C49 C 0.4297(3) 0.1197(2) 0.6039(2) 0.0405(7) Uani 1 1 d . . . . .
H49A H 0.394455 0.061176 0.644910 0.061 Uiso 1 1 calc R U . . .
H49B H 0.451101 0.158673 0.636210 0.061 Uiso 1 1 calc R U . . .
H49C H 0.493595 0.089795 0.570201 0.061 Uiso 1 1 calc R U . . .
C50 C 0.2534(3) 0.2508(2) 0.5920(2) 0.0431(8) Uani 1 1 d . . . . .
H50A H 0.204595 0.299865 0.551189 0.065 Uiso 1 1 calc R U . . .
H50B H 0.277276 0.291311 0.621665 0.065 Uiso 1 1 calc R U . . .
H50C H 0.215877 0.195368 0.635164 0.065 Uiso 1 1 calc R U . . .
C51 C 0.3366(2) 0.1455(2) 0.25247(18) 0.0275(6) Uani 1 1 d . . . . .
H51 H 0.333796 0.225104 0.230656 0.033 Uiso 1 1 calc R U . . .
C52 C 0.2537(2) 0.1209(3) 0.2112(2) 0.0456(8) Uani 1 1 d . . . . .
H52A H 0.265639 0.043365 0.220559 0.068 Uiso 1 1 calc R U . . .
H52B H 0.261331 0.159488 0.148578 0.068 Uiso 1 1 calc R U . . .
H52C H 0.181096 0.144228 0.238172 0.068 Uiso 1 1 calc R U . . .
C53 C 0.4476(2) 0.0927(2) 0.21880(19) 0.0380(7) Uani 1 1 d . . . . .
H53A H 0.502991 0.111564 0.240474 0.057 Uiso 1 1 calc R U . . .
H53B H 0.458449 0.118167 0.154971 0.057 Uiso 1 1 calc R U . . .
H53C H 0.452726 0.014327 0.239370 0.057 Uiso 1 1 calc R U . . .
C54 C 0.50939(18) 0.21723(17) 0.33993(15) 0.0163(5) Uani 1 1 d . . . . .
H54 H 0.534849 0.142899 0.366494 0.020 Uiso 1 1 calc R U . . .
C55 C 0.59026(17) 0.28224(17) 0.28928(15) 0.0156(5) Uani 1 1 d . . . . .
C56 C 0.68982(18) 0.22279(18) 0.26517(15) 0.0184(5) Uani 1 1 d . . . . .
H56 H 0.698885 0.146552 0.287606 0.022 Uiso 1 1 calc R U . . .
C57 C 0.77672(17) 0.26758(17) 0.21051(15) 0.0164(5) Uani 1 1 d . . . . .
C58 C 0.76357(17) 0.37918(18) 0.18087(15) 0.0165(5) Uani 1 1 d . . . . .
H58 H 0.820511 0.413268 0.144106 0.020 Uiso 1 1 calc R U . . .
C59 C 0.66693(17) 0.44127(17) 0.20498(14) 0.0142(4) Uani 1 1 d . . . . .
C60 C 0.57842(17) 0.39582(17) 0.25877(14) 0.0134(4) Uani 1 1 d . . . . .
C61 C 0.87986(18) 0.19384(18) 0.18608(16) 0.0215(5) Uani 1 1 d . . . . .
C62 C 0.93051(19) 0.1242(2) 0.26834(18) 0.0276(6) Uani 1 1 d . . . . .
H62A H 0.997431 0.078566 0.252365 0.041 Uiso 1 1 calc R U . . .
H62B H 0.880381 0.078737 0.308302 0.041 Uiso 1 1 calc R U . . .
H62C H 0.946094 0.170706 0.296936 0.041 Uiso 1 1 calc R U . . .
C63 C 0.8518(2) 0.1204(2) 0.1436(2) 0.0359(7) Uani 1 1 d . . . . .
H63A H 0.814807 0.164497 0.093292 0.054 Uiso 1 1 calc R U . . .
H63B H 0.804804 0.073280 0.185982 0.054 Uiso 1 1 calc R U . . .
H63C H 0.918014 0.076413 0.124283 0.054 Uiso 1 1 calc R U . . .
C64 C 0.9617(2) 0.2582(2) 0.12168(18) 0.0317(6) Uani 1 1 d . . . . .
H64A H 0.930327 0.302074 0.068492 0.048 Uiso 1 1 calc R U . . .
H64B H 1.026210 0.208672 0.107297 0.048 Uiso 1 1 calc R U . . .
H64C H 0.981051 0.305181 0.147911 0.048 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 N1 2.2413(19) . ?
Pb1 N8 2.3427(17) . ?
Pb1 N11 2.6203(18) . ?
Pb1 N41 2.6494(18) . ?
Pb1 Si1 3.2535(7) . ?
Si1 N1 1.725(2) . ?
Si1 C3 1.865(3) . ?
Si1 C4 1.878(3) . ?
Si1 C2 1.881(3) . ?
Si2 N1 1.725(2) . ?
Si2 C7 1.867(3) . ?
Si2 C6 1.872(3) . ?
Si2 C5 1.878(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
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 . ?
N8 C30 1.390(3) . ?
N8 C60 1.393(3) . ?
N11 C24 1.275(3) . ?
N11 C12 1.448(3) . ?
C12 C17 1.397(3) . ?
C12 C13 1.405(3) . ?
C13 C14 1.403(3) . ?
C13 C18 1.519(4) . ?
C14 C15 1.376(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.372(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(3) . ?
C16 H16 0.9500 . ?
C17 C21 1.519(4) . ?
C18 C19 1.530(4) . ?
C18 C20 1.538(3) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.528(4) . ?
C21 C22 1.531(4) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.446(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.400(3) . ?
C25 C30 1.418(3) . ?
C26 C27 1.402(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(3) . ?
C27 C31 1.532(3) . ?
C28 C29 1.393(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.416(3) . ?
C29 C59 1.433(3) . ?
C31 C33 1.528(3) . ?
C31 C32 1.530(3) . ?
C31 C34 1.534(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N41 C54 1.268(3) . ?
N41 C42 1.449(3) . ?
C42 C43 1.398(3) . ?
C42 C47 1.412(3) . ?
C43 C44 1.397(3) . ?
C43 C48 1.514(3) . ?
C44 C45 1.376(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.375(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.397(4) . ?
C46 H46 0.9500 . ?
C47 C51 1.518(4) . ?
C48 C50 1.535(4) . ?
C48 C49 1.533(4) . ?
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 1.528(4) . ?
C51 C52 1.532(4) . ?
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 C55 1.457(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.405(3) . ?
C55 C60 1.416(3) . ?
C56 C57 1.401(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.390(3) . ?
C57 C61 1.534(3) . ?
C58 C59 1.395(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.416(3) . ?
C61 C64 1.526(3) . ?
C61 C62 1.533(3) . ?
C61 C63 1.536(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?

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
N1 Pb1 N8 102.79(7) . . ?
N1 Pb1 N11 94.23(6) . . ?
N8 Pb1 N11 78.56(6) . . ?
N1 Pb1 N41 95.51(6) . . ?
N8 Pb1 N41 80.18(6) . . ?
N11 Pb1 N41 158.10(6) . . ?
N1 Pb1 Si1 29.97(5) . . ?
N8 Pb1 Si1 132.73(5) . . ?
N11 Pb1 Si1 97.99(4) . . ?
N41 Pb1 Si1 100.24(4) . . ?
N1 Si1 C3 112.07(12) . . ?
N1 Si1 C4 114.21(13) . . ?
C3 Si1 C4 105.99(15) . . ?
N1 Si1 C2 111.92(11) . . ?
C3 Si1 C2 105.13(14) . . ?
C4 Si1 C2 106.90(13) . . ?
N1 Si1 Pb1 40.48(7) . . ?
C3 Si1 Pb1 105.67(10) . . ?
C4 Si1 Pb1 146.04(11) . . ?
C2 Si1 Pb1 76.04(8) . . ?
N1 Si2 C7 111.20(12) . . ?
N1 Si2 C6 114.13(11) . . ?
C7 Si2 C6 106.85(15) . . ?
N1 Si2 C5 112.57(12) . . ?
C7 Si2 C5 107.15(15) . . ?
C6 Si2 C5 104.41(14) . . ?
Si2 N1 Si1 124.52(12) . . ?
Si2 N1 Pb1 125.69(10) . . ?
Si1 N1 Pb1 109.55(9) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
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 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 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 . . ?
C30 N8 C60 105.38(17) . . ?
C30 N8 Pb1 127.69(13) . . ?
C60 N8 Pb1 126.57(13) . . ?
C24 N11 C12 115.35(18) . . ?
C24 N11 Pb1 126.94(15) . . ?
C12 N11 Pb1 117.08(13) . . ?
C17 C12 C13 122.8(2) . . ?
C17 C12 N11 117.6(2) . . ?
C13 C12 N11 119.6(2) . . ?
C14 C13 C12 116.5(2) . . ?
C14 C13 C18 121.7(2) . . ?
C12 C13 C18 121.8(2) . . ?
C15 C14 C13 121.5(3) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 121.0(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C12 C17 C16 117.6(2) . . ?
C12 C17 C21 121.5(2) . . ?
C16 C17 C21 120.9(2) . . ?
C13 C18 C19 113.1(2) . . ?
C13 C18 C20 112.3(2) . . ?
C19 C18 C20 108.2(2) . . ?
C13 C18 H18 107.7 . . ?
C19 C18 H18 107.7 . . ?
C20 C18 H18 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 C23 110.9(2) . . ?
C17 C21 C22 112.9(2) . . ?
C23 C21 C22 110.5(2) . . ?
C17 C21 H21 107.4 . . ?
C23 C21 H21 107.4 . . ?
C22 C21 H21 107.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N11 C24 C25 127.4(2) . . ?
N11 C24 H24 116.3 . . ?
C25 C24 H24 116.3 . . ?
C26 C25 C30 118.0(2) . . ?
C26 C25 C24 115.26(19) . . ?
C30 C25 C24 126.6(2) . . ?
C25 C26 C27 124.6(2) . . ?
C25 C26 H26 117.7 . . ?
C27 C26 H26 117.7 . . ?
C28 C27 C26 116.7(2) . . ?
C28 C27 C31 123.2(2) . . ?
C26 C27 C31 120.06(19) . . ?
C27 C28 C29 120.5(2) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C30 122.66(19) . . ?
C28 C29 C59 131.3(2) . . ?
C30 C29 C59 105.91(19) . . ?
N8 C30 C29 111.41(18) . . ?
N8 C30 C25 131.0(2) . . ?
C29 C30 C25 117.43(19) . . ?
C33 C31 C32 108.9(2) . . ?
C33 C31 C27 109.46(19) . . ?
C32 C31 C27 112.06(18) . . ?
C33 C31 C34 109.2(2) . . ?
C32 C31 C34 107.9(2) . . ?
C27 C31 C34 109.3(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C54 N41 C42 115.24(19) . . ?
C54 N41 Pb1 123.34(15) . . ?
C42 N41 Pb1 118.51(13) . . ?
C43 C42 C47 121.9(2) . . ?
C43 C42 N41 119.4(2) . . ?
C47 C42 N41 118.7(2) . . ?
C42 C43 C44 117.8(2) . . ?
C42 C43 C48 123.0(2) . . ?
C44 C43 C48 119.2(2) . . ?
C45 C44 C43 121.6(3) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C46 C45 C44 119.7(2) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C47 121.9(3) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 H46 119.1 . . ?
C46 C47 C42 117.1(2) . . ?
C46 C47 C51 121.7(2) . . ?
C42 C47 C51 121.2(2) . . ?
C43 C48 C50 111.8(2) . . ?
C43 C48 C49 110.8(2) . . ?
C50 C48 C49 110.8(2) . . ?
C43 C48 H48 107.7 . . ?
C50 C48 H48 107.7 . . ?
C49 C48 H48 107.7 . . ?
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 . . ?
C47 C51 C53 113.4(2) . . ?
C47 C51 C52 112.7(2) . . ?
C53 C51 C52 107.5(2) . . ?
C47 C51 H51 107.7 . . ?
C53 C51 H51 107.7 . . ?
C52 C51 H51 107.7 . . ?
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 . . ?
N41 C54 C55 126.9(2) . . ?
N41 C54 H54 116.5 . . ?
C55 C54 H54 116.5 . . ?
C56 C55 C60 117.5(2) . . ?
C56 C55 C54 114.44(19) . . ?
C60 C55 C54 128.0(2) . . ?
C57 C56 C55 124.9(2) . . ?
C57 C56 H56 117.6 . . ?
C55 C56 H56 117.6 . . ?
C58 C57 C56 116.8(2) . . ?
C58 C57 C61 123.3(2) . . ?
C56 C57 C61 119.89(19) . . ?
C57 C58 C59 120.1(2) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 H58 119.9 . . ?
C58 C59 C60 122.9(2) . . ?
C58 C59 C29 131.0(2) . . ?
C60 C59 C29 106.05(18) . . ?
N8 C60 C55 131.02(19) . . ?
N8 C60 C59 111.23(18) . . ?
C55 C60 C59 117.72(19) . . ?
C64 C61 C57 111.68(19) . . ?
C64 C61 C62 109.0(2) . . ?
C57 C61 C62 109.6(2) . . ?
C64 C61 C63 108.3(2) . . ?
C57 C61 C63 109.11(19) . . ?
C62 C61 C63 109.1(2) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 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
C7 Si2 N1 Si1 95.86(18) . . . . ?
C6 Si2 N1 Si1 -143.18(15) . . . . ?
C5 Si2 N1 Si1 -24.39(19) . . . . ?
C7 Si2 N1 Pb1 -90.35(17) . . . . ?
C6 Si2 N1 Pb1 30.62(18) . . . . ?
C5 Si2 N1 Pb1 149.40(14) . . . . ?
C3 Si1 N1 Si2 86.14(18) . . . . ?
C4 Si1 N1 Si2 -34.41(19) . . . . ?
C2 Si1 N1 Si2 -156.04(14) . . . . ?
Pb1 Si1 N1 Si2 174.7(2) . . . . ?
C3 Si1 N1 Pb1 -88.52(14) . . . . ?
C4 Si1 N1 Pb1 150.94(12) . . . . ?
C2 Si1 N1 Pb1 29.31(14) . . . . ?
C24 N11 C12 C17 -95.6(3) . . . . ?
Pb1 N11 C12 C17 76.0(2) . . . . ?
C24 N11 C12 C13 84.7(3) . . . . ?
Pb1 N11 C12 C13 -103.8(2) . . . . ?
C17 C12 C13 C14 2.9(3) . . . . ?
N11 C12 C13 C14 -177.3(2) . . . . ?
C17 C12 C13 C18 -175.4(2) . . . . ?
N11 C12 C13 C18 4.3(3) . . . . ?
C12 C13 C14 C15 -0.5(4) . . . . ?
C18 C13 C14 C15 177.8(2) . . . . ?
C13 C14 C15 C16 -1.1(4) . . . . ?
C14 C15 C16 C17 0.5(4) . . . . ?
C13 C12 C17 C16 -3.6(3) . . . . ?
N11 C12 C17 C16 176.7(2) . . . . ?
C13 C12 C17 C21 178.7(2) . . . . ?
N11 C12 C17 C21 -1.1(3) . . . . ?
C15 C16 C17 C12 1.8(4) . . . . ?
C15 C16 C17 C21 179.6(3) . . . . ?
C14 C13 C18 C19 91.5(3) . . . . ?
C12 C13 C18 C19 -90.2(3) . . . . ?
C14 C13 C18 C20 -31.3(3) . . . . ?
C12 C13 C18 C20 147.0(2) . . . . ?
C12 C17 C21 C23 94.2(3) . . . . ?
C16 C17 C21 C23 -83.5(3) . . . . ?
C12 C17 C21 C22 -141.1(2) . . . . ?
C16 C17 C21 C22 41.1(3) . . . . ?
C12 N11 C24 C25 174.4(2) . . . . ?
Pb1 N11 C24 C25 3.9(3) . . . . ?
N11 C24 C25 C26 174.1(2) . . . . ?
N11 C24 C25 C30 -10.7(4) . . . . ?
C30 C25 C26 C27 -0.3(3) . . . . ?
C24 C25 C26 C27 175.3(2) . . . . ?
C25 C26 C27 C28 -1.4(3) . . . . ?
C25 C26 C27 C31 179.7(2) . . . . ?
C26 C27 C28 C29 1.1(3) . . . . ?
C31 C27 C28 C29 179.9(2) . . . . ?
C27 C28 C29 C30 0.9(3) . . . . ?
C27 C28 C29 C59 -175.3(2) . . . . ?
C60 N8 C30 C29 1.4(2) . . . . ?
Pb1 N8 C30 C29 -171.91(14) . . . . ?
C60 N8 C30 C25 -173.2(2) . . . . ?
Pb1 N8 C30 C25 13.5(3) . . . . ?
C28 C29 C30 N8 -177.9(2) . . . . ?
C59 C29 C30 N8 -0.9(2) . . . . ?
C28 C29 C30 C25 -2.6(3) . . . . ?
C59 C29 C30 C25 174.47(19) . . . . ?
C26 C25 C30 N8 176.5(2) . . . . ?
C24 C25 C30 N8 1.4(4) . . . . ?
C26 C25 C30 C29 2.2(3) . . . . ?
C24 C25 C30 C29 -172.9(2) . . . . ?
C28 C27 C31 C33 126.3(2) . . . . ?
C26 C27 C31 C33 -54.9(3) . . . . ?
C28 C27 C31 C32 5.3(3) . . . . ?
C26 C27 C31 C32 -175.9(2) . . . . ?
C28 C27 C31 C34 -114.2(2) . . . . ?
C26 C27 C31 C34 64.6(3) . . . . ?
C54 N41 C42 C43 93.8(3) . . . . ?
Pb1 N41 C42 C43 -67.5(2) . . . . ?
C54 N41 C42 C47 -86.8(3) . . . . ?
Pb1 N41 C42 C47 111.87(19) . . . . ?
C47 C42 C43 C44 2.2(3) . . . . ?
N41 C42 C43 C44 -178.4(2) . . . . ?
C47 C42 C43 C48 -178.9(2) . . . . ?
N41 C42 C43 C48 0.5(3) . . . . ?
C42 C43 C44 C45 0.1(4) . . . . ?
C48 C43 C44 C45 -178.8(3) . . . . ?
C43 C44 C45 C46 -1.6(4) . . . . ?
C44 C45 C46 C47 0.8(4) . . . . ?
C45 C46 C47 C42 1.4(4) . . . . ?
C45 C46 C47 C51 -177.4(3) . . . . ?
C43 C42 C47 C46 -2.9(3) . . . . ?
N41 C42 C47 C46 177.7(2) . . . . ?
C43 C42 C47 C51 175.9(2) . . . . ?
N41 C42 C47 C51 -3.5(3) . . . . ?
C42 C43 C48 C50 121.1(3) . . . . ?
C44 C43 C48 C50 -60.0(3) . . . . ?
C42 C43 C48 C49 -114.7(3) . . . . ?
C44 C43 C48 C49 64.2(3) . . . . ?
C46 C47 C51 C53 -95.7(3) . . . . ?
C42 C47 C51 C53 85.6(3) . . . . ?
C46 C47 C51 C52 26.6(3) . . . . ?
C42 C47 C51 C52 -152.1(2) . . . . ?
C42 N41 C54 C55 174.6(2) . . . . ?
Pb1 N41 C54 C55 -25.1(3) . . . . ?
N41 C54 C55 C56 -162.2(2) . . . . ?
N41 C54 C55 C60 14.4(4) . . . . ?
C60 C55 C56 C57 -2.6(4) . . . . ?
C54 C55 C56 C57 174.4(2) . . . . ?
C55 C56 C57 C58 2.3(4) . . . . ?
C55 C56 C57 C61 -177.5(2) . . . . ?
C56 C57 C58 C59 -0.6(3) . . . . ?
C61 C57 C58 C59 179.3(2) . . . . ?
C57 C58 C59 C60 -0.7(3) . . . . ?
C57 C58 C59 C29 176.4(2) . . . . ?
C28 C29 C59 C58 -0.8(4) . . . . ?
C30 C29 C59 C58 -177.5(2) . . . . ?
C28 C29 C59 C60 176.7(2) . . . . ?
C30 C29 C59 C60 0.0(2) . . . . ?
C30 N8 C60 C55 176.5(2) . . . . ?
Pb1 N8 C60 C55 -10.1(3) . . . . ?
C30 N8 C60 C59 -1.3(2) . . . . ?
Pb1 N8 C60 C59 172.04(14) . . . . ?
C56 C55 C60 N8 -176.6(2) . . . . ?
C54 C55 C60 N8 6.9(4) . . . . ?
C56 C55 C60 C59 1.1(3) . . . . ?
C54 C55 C60 C59 -175.4(2) . . . . ?
C58 C59 C60 N8 178.6(2) . . . . ?
C29 C59 C60 N8 0.8(2) . . . . ?
C58 C59 C60 C55 0.4(3) . . . . ?
C29 C59 C60 C55 -177.32(19) . . . . ?
C58 C57 C61 C64 -3.5(3) . . . . ?
C56 C57 C61 C64 176.4(2) . . . . ?
C58 C57 C61 C62 117.4(2) . . . . ?
C56 C57 C61 C62 -62.8(3) . . . . ?
C58 C57 C61 C63 -123.2(2) . . . . ?
C56 C57 C61 C63 56.7(3) . . . . ?

#------------------------------------------------------------------------------#
#                                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_3
_database_code_depnum_ccdc_archive 'CCDC 2080124'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-06-04 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of diffraction experiment: 01 juillet 2020                              #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H58 Cl N3 Pb, C7 H8'
_chemical_formula_sum            'C53 H66 Cl N3 Pb'
_chemical_formula_weight         987.72
_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                   20.1691(19)
_cell_length_b                   10.2808(11)
_cell_length_c                   23.564(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.349(3)
_cell_angle_gamma                90
_cell_volume                     4886.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9879
_cell_measurement_theta_min      2.2235
_cell_measurement_theta_max      27.4956
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0193608
_diffrn_orient_matrix_UB_21      -0.0453226
_diffrn_orient_matrix_UB_31      0.0054205
_diffrn_orient_matrix_UB_12      -0.0882694
_diffrn_orient_matrix_UB_22      0.0391189
_diffrn_orient_matrix_UB_32      0.0118082
_diffrn_orient_matrix_UB_13      -0.0066760
_diffrn_orient_matrix_UB_23      -0.0024346
_diffrn_orient_matrix_UB_33      -0.0418394


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

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2016
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    3.544
_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  0.751
_exptl_absorpt_correction_T_max  0.899

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

# Software                   : BIS V6.2.1/2016-03-01                           #
# Number of scans            :        3                                        #
# Total number of frames [*] :      496                                        #
# Total length of scans  [*] :   248.00 (deg.)                                 #
# Rotation speed         [*] :   200.00 sec./deg.                              #
# Total exposition time  [*] :     13 h  46.7 min.                             #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
# Measurement mode           : shutterless mode                                #
#                                                                              #
#    Scan  Time(s)  Width  DX (mm)  Frames  Theta  Omega    Phi    Chi   T(K)  #
#..............................................................................#
#                                                                              #
#  1 Phi     100.0   0.50     34.0     368   0.27 270.94 340.00  23.00 150.00  #
#  2 Omega   100.0   0.50     34.0     128   0.63 295.99 177.54  52.71 150.00  #
#  3 Fast     20.0   1.00     34.0     180   0.00 360.00   0.00  54.74 150.00  #
#                                                                              #
#..............................................................................#

_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(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_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0348
_diffrn_reflns_av_r_equivalents  0.0438
_diffrn_reflns_number            50152
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.161
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             11236
_reflns_number_gt                10142
_reflns_threshold_expression     >2sigma(I)

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

;

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

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_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)+(0.0781P)²+15.3905P] 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         11236
_refine_ls_number_parameters     497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1241
_refine_ls_wR_factor_gt          0.1190
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.088
_refine_diff_density_min         -2.233
_refine_diff_density_rms         0.111

#------------------------------------------------------------------------------#
#               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'
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'
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 0.76051(2) 0.34753(2) 0.60692(2) 0.01779(7) Uani 1 1 d . . . . .
Cl1 Cl 0.70988(6) 0.11970(13) 0.61517(6) 0.0293(3) Uani 1 1 d . . . . .
N1 N 0.72305(18) 0.3890(4) 0.69677(15) 0.0140(7) Uani 1 1 d . . . . .
N21 N 0.86365(17) 0.2950(4) 0.66517(15) 0.0146(7) Uani 1 1 d . . . . .
C12 C 0.9186(2) 0.2659(5) 0.62852(18) 0.0167(9) Uani 1 1 d . . . . .
C13 C 0.9545(2) 0.3718(5) 0.6067(2) 0.0203(9) Uani 1 1 d . . . . .
C14 C 1.0057(3) 0.3432(5) 0.5688(2) 0.0279(11) Uani 1 1 d . . . . .
H14 H 1.031234 0.411979 0.553269 0.033 Uiso 1 1 calc R U . . .
C15 C 1.0196(2) 0.2163(6) 0.5538(2) 0.0280(11) Uani 1 1 d . . . . .
H15 H 1.054947 0.198840 0.528404 0.034 Uiso 1 1 calc R U . . .
C16 C 0.9829(3) 0.1153(5) 0.5751(2) 0.0257(10) Uani 1 1 d . . . . .
H16 H 0.992881 0.029129 0.563332 0.031 Uiso 1 1 calc R U . . .
C17 C 0.9312(2) 0.1352(5) 0.6136(2) 0.0192(9) Uani 1 1 d . . . . .
C18 C 0.9404(3) 0.5095(5) 0.6261(2) 0.0235(10) Uani 1 1 d . . . . .
H18 H 0.892701 0.513169 0.637415 0.028 Uiso 1 1 calc R U . . .
C19 C 0.9818(3) 0.5445(6) 0.6783(3) 0.0411(14) Uani 1 1 d . . . . .
H19A H 0.972972 0.481852 0.708714 0.062 Uiso 1 1 calc R U . . .
H19B H 0.970100 0.632127 0.691157 0.062 Uiso 1 1 calc R U . . .
H19C H 1.028978 0.541839 0.668639 0.062 Uiso 1 1 calc R U . . .
C20 C 0.9504(4) 0.6103(6) 0.5795(3) 0.0417(14) Uani 1 1 d . . . . .
H20A H 0.997530 0.614489 0.569728 0.063 Uiso 1 1 calc R U . . .
H20B H 0.935710 0.695656 0.593038 0.063 Uiso 1 1 calc R U . . .
H20C H 0.924526 0.585603 0.545914 0.063 Uiso 1 1 calc R U . . .
C21 C 0.8925(3) 0.0232(5) 0.6378(2) 0.0251(10) Uani 1 1 d . . . . .
H21 H 0.854176 0.060015 0.659225 0.030 Uiso 1 1 calc R U . . .
C22 C 0.8647(3) -0.0652(6) 0.5911(3) 0.0366(13) Uani 1 1 d . . . . .
H22A H 0.832362 -0.016699 0.568165 0.055 Uiso 1 1 calc R U . . .
H22B H 0.842906 -0.140560 0.608352 0.055 Uiso 1 1 calc R U . . .
H22C H 0.900914 -0.094989 0.566799 0.055 Uiso 1 1 calc R U . . .
C23 C 0.9353(3) -0.0539(6) 0.6797(3) 0.0385(13) Uani 1 1 d . . . . .
H23A H 0.972946 -0.092203 0.659598 0.058 Uiso 1 1 calc R U . . .
H23B H 0.908656 -0.123283 0.696687 0.058 Uiso 1 1 calc R U . . .
H23C H 0.951644 0.004303 0.709559 0.058 Uiso 1 1 calc R U . . .
C24 C 0.8707(2) 0.2849(4) 0.71877(18) 0.0167(8) Uani 1 1 d . . . . .
H24 H 0.912499 0.256619 0.732903 0.020 Uiso 1 1 calc R U . . .
C25 C 0.8193(2) 0.3134(4) 0.75963(18) 0.0147(8) Uani 1 1 d . . . . .
C26 C 0.8376(2) 0.2967(5) 0.81671(19) 0.0185(9) Uani 1 1 d . . . . .
H26 H 0.881325 0.266787 0.824514 0.022 Uiso 1 1 calc R U . . .
C27 C 0.7966(2) 0.3205(4) 0.86249(19) 0.0159(8) Uani 1 1 d . . . . .
C28 C 0.7320(2) 0.3607(5) 0.85030(19) 0.0190(9) Uani 1 1 d . . . . .
H28 H 0.701708 0.375624 0.880300 0.023 Uiso 1 1 calc R U . . .
C29 C 0.7119(2) 0.3791(4) 0.79412(19) 0.0168(9) Uani 1 1 d . . . . .
C30 C 0.7542(2) 0.3585(4) 0.74766(19) 0.0139(8) Uani 1 1 d . . . . .
C31 C 0.8230(2) 0.3033(5) 0.92340(19) 0.0223(10) Uani 1 1 d . . . . .
C32 C 0.7719(3) 0.3435(6) 0.9675(2) 0.0318(13) Uani 1 1 d . . . . .
H32A H 0.759476 0.434643 0.961426 0.048 Uiso 1 1 calc R U . . .
H32B H 0.791018 0.333519 1.005602 0.048 Uiso 1 1 calc R U . . .
H32C H 0.732546 0.288338 0.963835 0.048 Uiso 1 1 calc R U . . .
C33 C 0.8418(3) 0.1622(6) 0.9336(3) 0.0393(14) Uani 1 1 d . . . . .
H33A H 0.802077 0.107616 0.931019 0.059 Uiso 1 1 calc R U . . .
H33B H 0.861666 0.153372 0.971486 0.059 Uiso 1 1 calc R U . . .
H33C H 0.873859 0.134553 0.904946 0.059 Uiso 1 1 calc R U . . .
C34 C 0.8845(3) 0.3901(8) 0.9314(2) 0.0414(15) Uani 1 1 d . . . . .
H34A H 0.918850 0.363725 0.904449 0.062 Uiso 1 1 calc R U . . .
H34B H 0.901485 0.380665 0.970213 0.062 Uiso 1 1 calc R U . . .
H34C H 0.872442 0.481094 0.924514 0.062 Uiso 1 1 calc R U . . .
N41 N 0.65118(19) 0.4504(4) 0.58240(15) 0.0180(7) Uani 1 1 d . . . . .
C42 C 0.6432(2) 0.4589(5) 0.52155(18) 0.0186(9) Uani 1 1 d . . . . .
C43 C 0.6792(2) 0.5546(5) 0.4926(2) 0.0217(9) Uani 1 1 d . . . . .
C44 C 0.6756(3) 0.5557(6) 0.4334(2) 0.0290(11) Uani 1 1 d . . . . .
H44 H 0.699151 0.620087 0.412854 0.035 Uiso 1 1 calc R U . . .
C45 C 0.6384(3) 0.4651(6) 0.4044(2) 0.0332(12) Uani 1 1 d . . . . .
H45 H 0.636781 0.467095 0.364071 0.040 Uiso 1 1 calc R U . . .
C46 C 0.6035(3) 0.3716(5) 0.4334(2) 0.0245(10) Uani 1 1 d . . . . .
H46 H 0.577750 0.310113 0.412799 0.029 Uiso 1 1 calc R U . . .
C47 C 0.6053(2) 0.3653(5) 0.4928(2) 0.0194(9) Uani 1 1 d . . . . .
C48 C 0.7197(3) 0.6595(5) 0.5240(2) 0.0264(11) Uani 1 1 d . . . . .
H48 H 0.731931 0.623702 0.562098 0.032 Uiso 1 1 calc R U . . .
C49 C 0.6785(3) 0.7794(7) 0.5336(3) 0.0494(18) Uani 1 1 d . . . . .
H49A H 0.704756 0.844033 0.554485 0.074 Uiso 1 1 calc R U . . .
H49B H 0.639144 0.756563 0.555639 0.074 Uiso 1 1 calc R U . . .
H49C H 0.664771 0.815803 0.496923 0.074 Uiso 1 1 calc R U . . .
C50 C 0.7840(3) 0.6925(8) 0.4935(3) 0.0523(19) Uani 1 1 d . . . . .
H50A H 0.773760 0.737909 0.457946 0.079 Uiso 1 1 calc R U . . .
H50B H 0.808228 0.612164 0.485185 0.079 Uiso 1 1 calc R U . . .
H50C H 0.811361 0.748630 0.517764 0.079 Uiso 1 1 calc R U . . .
C51 C 0.5665(2) 0.2577(5) 0.5226(2) 0.0230(10) Uani 1 1 d . . . . .
H51 H 0.580234 0.258365 0.563405 0.028 Uiso 1 1 calc R U . . .
C52 C 0.5807(3) 0.1214(6) 0.4994(3) 0.0356(13) Uani 1 1 d . . . . .
H52A H 0.567825 0.117368 0.459274 0.053 Uiso 1 1 calc R U . . .
H52B H 0.555216 0.057094 0.520888 0.053 Uiso 1 1 calc R U . . .
H52C H 0.628135 0.102481 0.503241 0.053 Uiso 1 1 calc R U . . .
C53 C 0.4921(3) 0.2875(7) 0.5203(3) 0.0436(15) Uani 1 1 d . . . . .
H53A H 0.484435 0.376654 0.533388 0.065 Uiso 1 1 calc R U . . .
H53B H 0.468413 0.226523 0.544876 0.065 Uiso 1 1 calc R U . . .
H53C H 0.475990 0.278309 0.481199 0.065 Uiso 1 1 calc R U . . .
C54 C 0.6040(2) 0.4816(5) 0.61570(19) 0.0191(9) Uani 1 1 d . . . . .
H54 H 0.564863 0.515835 0.598809 0.023 Uiso 1 1 calc R U . . .
C55 C 0.6050(2) 0.4693(5) 0.67692(18) 0.0183(9) Uani 1 1 d . . . . .
C56 C 0.5455(2) 0.5032(5) 0.7045(2) 0.0232(10) Uani 1 1 d . . . . .
H56 H 0.509436 0.532360 0.681785 0.028 Uiso 1 1 calc R U . . .
C57 C 0.5365(2) 0.4967(5) 0.7630(2) 0.0253(11) Uani 1 1 d . . . . .
C58 C 0.5906(2) 0.4567(5) 0.79577(19) 0.0234(10) Uani 1 1 d . . . . .
H58 H 0.586794 0.452503 0.835891 0.028 Uiso 1 1 calc R U . . .
C59 C 0.6504(2) 0.4228(5) 0.77007(19) 0.0181(9) Uani 1 1 d . . . . .
C60 C 0.6589(2) 0.4275(4) 0.71078(17) 0.0139(8) Uani 1 1 d . . . . .
C61 C 0.4712(3) 0.5310(7) 0.7921(2) 0.0394(15) Uani 1 1 d . . . . .
C62 C 0.4841(5) 0.6506(10) 0.8314(4) 0.078(3) Uani 1 1 d . . . . .
H62A H 0.500411 0.723505 0.808605 0.117 Uiso 1 1 calc R U . . .
H62B H 0.517210 0.627771 0.860278 0.117 Uiso 1 1 calc R U . . .
H62C H 0.442629 0.675751 0.849925 0.117 Uiso 1 1 calc R U . . .
C63 C 0.4483(4) 0.4205(10) 0.8286(4) 0.068(3) Uani 1 1 d . . . . .
H63A H 0.407221 0.445251 0.847866 0.102 Uiso 1 1 calc R U . . .
H63B H 0.482487 0.400152 0.856926 0.102 Uiso 1 1 calc R U . . .
H63C H 0.440054 0.343879 0.804834 0.102 Uiso 1 1 calc R U . . .
C64 C 0.4178(3) 0.5736(10) 0.7511(3) 0.064(3) Uani 1 1 d . . . . .
H64A H 0.407121 0.501889 0.725213 0.096 Uiso 1 1 calc R U . . .
H64B H 0.433497 0.648438 0.729174 0.096 Uiso 1 1 calc R U . . .
H64C H 0.377994 0.598274 0.772204 0.096 Uiso 1 1 calc R U . . .
C101 C 0.7676(3) 0.9099(6) 0.7554(3) 0.0800(12) Uani 1 1 d G . . . .
H101 H 0.740361 0.973308 0.737423 0.096 Uiso 1 1 calc R U . . .
C102 C 0.8033(3) 0.9420(5) 0.8041(3) 0.0800(12) Uani 1 1 d G . . . .
H102 H 0.800433 1.027274 0.819365 0.096 Uiso 1 1 calc R U . . .
C103 C 0.8431(3) 0.8492(6) 0.8304(2) 0.0800(12) Uani 1 1 d G . . . .
H103 H 0.867456 0.871123 0.863635 0.096 Uiso 1 1 calc R U . . .
C104 C 0.8472(3) 0.7244(5) 0.8080(3) 0.0800(12) Uani 1 1 d G . . . .
H104 H 0.874408 0.661005 0.825963 0.096 Uiso 1 1 calc R U . . .
C105 C 0.8115(4) 0.6923(5) 0.7593(3) 0.0800(12) Uani 1 1 d G . . . .
H105 H 0.814337 0.607037 0.744021 0.096 Uiso 1 1 calc R U . . .
C106 C 0.7717(3) 0.7851(6) 0.7330(2) 0.0800(12) Uani 1 1 d G . . . .
C107 C 0.7356(7) 0.7467(14) 0.6852(5) 0.118(5) Uani 1 1 d . . . . .
H10A H 0.723884 0.823468 0.662650 0.177 Uiso 1 1 calc R U . . .
H10B H 0.695068 0.702101 0.697144 0.177 Uiso 1 1 calc R U . . .
H10C H 0.762507 0.687498 0.662282 0.177 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 N1 2.292(3) . ?
Pb1 N41 2.510(4) . ?
Pb1 N21 2.543(4) . ?
Pb1 Cl1 2.5631(13) . ?
N1 C30 1.386(6) . ?
N1 C60 1.396(5) . ?
N21 C24 1.274(6) . ?
N21 C12 1.441(5) . ?
C12 C13 1.407(7) . ?
C12 C17 1.412(6) . ?
C13 C14 1.399(7) . ?
C13 C18 1.516(7) . ?
C14 C15 1.380(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.372(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.402(7) . ?
C16 H16 0.9500 . ?
C17 C21 1.505(7) . ?
C18 C20 1.524(8) . ?
C18 C19 1.526(8) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.528(8) . ?
C21 C22 1.532(7) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.449(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.403(6) . ?
C25 C30 1.419(6) . ?
C26 C27 1.385(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(7) . ?
C27 C31 1.537(6) . ?
C28 C29 1.395(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.408(6) . ?
C29 C59 1.432(6) . ?
C31 C33 1.519(8) . ?
C31 C32 1.524(7) . ?
C31 C34 1.539(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N41 C54 1.278(6) . ?
N41 C42 1.445(5) . ?
C42 C43 1.402(7) . ?
C42 C47 1.403(7) . ?
C43 C44 1.396(7) . ?
C43 C48 1.540(7) . ?
C44 C45 1.375(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.376(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.400(7) . ?
C46 H46 0.9500 . ?
C47 C51 1.528(7) . ?
C48 C49 1.505(8) . ?
C48 C50 1.524(9) . ?
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 1.531(7) . ?
C51 C52 1.531(8) . ?
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 C55 1.448(6) . ?
C54 H54 0.9500 . ?
C55 C60 1.411(6) . ?
C55 C56 1.411(6) . ?
C56 C57 1.392(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.395(7) . ?
C57 C61 1.530(7) . ?
C58 C59 1.397(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.409(6) . ?
C61 C63 1.500(10) . ?
C61 C64 1.509(8) . ?
C61 C62 1.559(10) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C101 H101 0.9500 . ?
C102 C103 1.3900 . ?
C102 H102 0.9500 . ?
C103 C104 1.3900 . ?
C103 H103 0.9500 . ?
C104 C105 1.3900 . ?
C104 H104 0.9500 . ?
C105 C106 1.3900 . ?
C105 H105 0.9500 . ?
C106 C107 1.394(13) . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 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
N1 Pb1 N41 80.81(12) . . ?
N1 Pb1 N21 79.29(12) . . ?
N41 Pb1 N21 158.18(12) . . ?
N1 Pb1 Cl1 88.05(10) . . ?
N41 Pb1 Cl1 93.00(10) . . ?
N21 Pb1 Cl1 95.17(9) . . ?
C30 N1 C60 106.0(3) . . ?
C30 N1 Pb1 127.4(3) . . ?
C60 N1 Pb1 125.6(3) . . ?
C24 N21 C12 119.7(4) . . ?
C24 N21 Pb1 129.7(3) . . ?
C12 N21 Pb1 110.5(3) . . ?
C13 C12 C17 123.5(4) . . ?
C13 C12 N21 117.3(4) . . ?
C17 C12 N21 119.1(4) . . ?
C14 C13 C12 117.0(4) . . ?
C14 C13 C18 122.0(5) . . ?
C12 C13 C18 120.9(4) . . ?
C15 C14 C13 121.0(5) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C14 120.7(5) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 122.1(5) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C12 115.8(5) . . ?
C16 C17 C21 121.5(4) . . ?
C12 C17 C21 122.6(4) . . ?
C13 C18 C20 113.0(4) . . ?
C13 C18 C19 111.1(5) . . ?
C20 C18 C19 110.2(5) . . ?
C13 C18 H18 107.4 . . ?
C20 C18 H18 107.4 . . ?
C19 C18 H18 107.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 C23 110.5(4) . . ?
C17 C21 C22 111.7(4) . . ?
C23 C21 C22 111.0(5) . . ?
C17 C21 H21 107.8 . . ?
C23 C21 H21 107.8 . . ?
C22 C21 H21 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N21 C24 C25 124.5(4) . . ?
N21 C24 H24 117.8 . . ?
C25 C24 H24 117.8 . . ?
C26 C25 C30 118.0(4) . . ?
C26 C25 C24 115.2(4) . . ?
C30 C25 C24 126.8(4) . . ?
C27 C26 C25 124.7(4) . . ?
C27 C26 H26 117.6 . . ?
C25 C26 H26 117.6 . . ?
C26 C27 C28 117.0(4) . . ?
C26 C27 C31 120.2(4) . . ?
C28 C27 C31 122.9(4) . . ?
C29 C28 C27 120.1(4) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 122.9(4) . . ?
C28 C29 C59 131.6(4) . . ?
C30 C29 C59 105.5(4) . . ?
N1 C30 C29 111.4(4) . . ?
N1 C30 C25 131.3(4) . . ?
C29 C30 C25 117.3(4) . . ?
C33 C31 C32 108.7(5) . . ?
C33 C31 C27 110.0(4) . . ?
C32 C31 C27 112.0(4) . . ?
C33 C31 C34 109.5(5) . . ?
C32 C31 C34 107.9(5) . . ?
C27 C31 C34 108.7(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C54 N41 C42 121.0(4) . . ?
C54 N41 Pb1 128.4(3) . . ?
C42 N41 Pb1 110.3(3) . . ?
C43 C42 C47 121.9(4) . . ?
C43 C42 N41 118.1(4) . . ?
C47 C42 N41 119.7(4) . . ?
C44 C43 C42 117.8(4) . . ?
C44 C43 C48 119.9(5) . . ?
C42 C43 C48 122.2(4) . . ?
C45 C44 C43 121.1(5) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C44 C45 C46 120.3(5) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C47 121.3(5) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
C46 C47 C42 117.5(4) . . ?
C46 C47 C51 118.9(4) . . ?
C42 C47 C51 123.6(4) . . ?
C49 C48 C50 111.2(6) . . ?
C49 C48 C43 110.7(5) . . ?
C50 C48 C43 112.3(5) . . ?
C49 C48 H48 107.5 . . ?
C50 C48 H48 107.5 . . ?
C43 C48 H48 107.5 . . ?
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 . . ?
C47 C51 C53 110.1(4) . . ?
C47 C51 C52 113.7(4) . . ?
C53 C51 C52 110.8(5) . . ?
C47 C51 H51 107.3 . . ?
C53 C51 H51 107.3 . . ?
C52 C51 H51 107.3 . . ?
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 . . ?
N41 C54 C55 125.7(4) . . ?
N41 C54 H54 117.1 . . ?
C55 C54 H54 117.1 . . ?
C60 C55 C56 117.9(4) . . ?
C60 C55 C54 126.6(4) . . ?
C56 C55 C54 115.5(4) . . ?
C57 C56 C55 124.1(4) . . ?
C57 C56 H56 118.0 . . ?
C55 C56 H56 118.0 . . ?
C56 C57 C58 117.1(4) . . ?
C56 C57 C61 123.4(5) . . ?
C58 C57 C61 119.5(4) . . ?
C57 C58 C59 120.5(4) . . ?
C57 C58 H58 119.7 . . ?
C59 C58 H58 119.7 . . ?
C58 C59 C60 122.1(4) . . ?
C58 C59 C29 130.8(4) . . ?
C60 C59 C29 107.1(4) . . ?
N1 C60 C59 110.0(4) . . ?
N1 C60 C55 131.7(4) . . ?
C59 C60 C55 118.3(4) . . ?
C63 C61 C64 111.4(7) . . ?
C63 C61 C57 110.6(5) . . ?
C64 C61 C57 113.1(5) . . ?
C63 C61 C62 108.0(7) . . ?
C64 C61 C62 105.5(7) . . ?
C57 C61 C62 107.9(6) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C102 C101 C106 120.0 . . ?
C102 C101 H101 120.0 . . ?
C106 C101 H101 120.0 . . ?
C103 C102 C101 120.0 . . ?
C103 C102 H102 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C103 C104 120.0 . . ?
C102 C103 H103 120.0 . . ?
C104 C103 H103 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 H104 120.0 . . ?
C103 C104 H104 120.0 . . ?
C106 C105 C104 120.0 . . ?
C106 C105 H105 120.0 . . ?
C104 C105 H105 120.0 . . ?
C105 C106 C101 120.0 . . ?
C105 C106 C107 117.6(8) . . ?
C101 C106 C107 122.4(8) . . ?
C106 C107 H10A 109.5 . . ?
C106 C107 H10B 109.5 . . ?
H10A C107 H10B 109.5 . . ?
C106 C107 H10C 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 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
C24 N21 C12 C13 -100.8(5) . . . . ?
Pb1 N21 C12 C13 83.0(4) . . . . ?
C24 N21 C12 C17 83.1(6) . . . . ?
Pb1 N21 C12 C17 -93.1(4) . . . . ?
C17 C12 C13 C14 -1.0(7) . . . . ?
N21 C12 C13 C14 -176.8(4) . . . . ?
C17 C12 C13 C18 -177.7(4) . . . . ?
N21 C12 C13 C18 6.4(6) . . . . ?
C12 C13 C14 C15 0.3(8) . . . . ?
C18 C13 C14 C15 177.0(5) . . . . ?
C13 C14 C15 C16 0.9(8) . . . . ?
C14 C15 C16 C17 -1.4(8) . . . . ?
C15 C16 C17 C12 0.8(7) . . . . ?
C15 C16 C17 C21 -178.3(5) . . . . ?
C13 C12 C17 C16 0.4(7) . . . . ?
N21 C12 C17 C16 176.2(4) . . . . ?
C13 C12 C17 C21 179.5(4) . . . . ?
N21 C12 C17 C21 -4.7(7) . . . . ?
C14 C13 C18 C20 36.7(7) . . . . ?
C12 C13 C18 C20 -146.7(5) . . . . ?
C14 C13 C18 C19 -87.8(6) . . . . ?
C12 C13 C18 C19 88.7(6) . . . . ?
C16 C17 C21 C23 70.9(6) . . . . ?
C12 C17 C21 C23 -108.1(5) . . . . ?
C16 C17 C21 C22 -53.2(6) . . . . ?
C12 C17 C21 C22 127.8(5) . . . . ?
C12 N21 C24 C25 179.0(4) . . . . ?
Pb1 N21 C24 C25 -5.6(7) . . . . ?
N21 C24 C25 C26 -179.6(5) . . . . ?
N21 C24 C25 C30 -1.1(8) . . . . ?
C30 C25 C26 C27 0.2(7) . . . . ?
C24 C25 C26 C27 178.9(4) . . . . ?
C25 C26 C27 C28 1.8(7) . . . . ?
C25 C26 C27 C31 -177.8(4) . . . . ?
C26 C27 C28 C29 -2.0(7) . . . . ?
C31 C27 C28 C29 177.6(4) . . . . ?
C27 C28 C29 C30 0.2(7) . . . . ?
C27 C28 C29 C59 -177.9(5) . . . . ?
C60 N1 C30 C29 -1.2(5) . . . . ?
Pb1 N1 C30 C29 -170.2(3) . . . . ?
C60 N1 C30 C25 179.7(4) . . . . ?
Pb1 N1 C30 C25 10.6(7) . . . . ?
C28 C29 C30 N1 -177.4(4) . . . . ?
C59 C29 C30 N1 1.1(5) . . . . ?
C28 C29 C30 C25 1.9(7) . . . . ?
C59 C29 C30 C25 -179.6(4) . . . . ?
C26 C25 C30 N1 177.1(4) . . . . ?
C24 C25 C30 N1 -1.4(8) . . . . ?
C26 C25 C30 C29 -2.0(6) . . . . ?
C24 C25 C30 C29 179.5(4) . . . . ?
C26 C27 C31 C33 -63.1(6) . . . . ?
C28 C27 C31 C33 117.4(5) . . . . ?
C26 C27 C31 C32 175.9(5) . . . . ?
C28 C27 C31 C32 -3.7(7) . . . . ?
C26 C27 C31 C34 56.8(6) . . . . ?
C28 C27 C31 C34 -122.8(5) . . . . ?
C54 N41 C42 C43 110.9(5) . . . . ?
Pb1 N41 C42 C43 -75.1(4) . . . . ?
C54 N41 C42 C47 -75.1(6) . . . . ?
Pb1 N41 C42 C47 98.9(4) . . . . ?
C47 C42 C43 C44 1.0(7) . . . . ?
N41 C42 C43 C44 174.8(4) . . . . ?
C47 C42 C43 C48 178.6(4) . . . . ?
N41 C42 C43 C48 -7.5(7) . . . . ?
C42 C43 C44 C45 -0.7(8) . . . . ?
C48 C43 C44 C45 -178.3(5) . . . . ?
C43 C44 C45 C46 0.4(9) . . . . ?
C44 C45 C46 C47 -0.5(9) . . . . ?
C45 C46 C47 C42 0.8(8) . . . . ?
C45 C46 C47 C51 -178.9(5) . . . . ?
C43 C42 C47 C46 -1.1(7) . . . . ?
N41 C42 C47 C46 -174.8(4) . . . . ?
C43 C42 C47 C51 178.6(4) . . . . ?
N41 C42 C47 C51 4.9(7) . . . . ?
C44 C43 C48 C49 85.8(7) . . . . ?
C42 C43 C48 C49 -91.7(6) . . . . ?
C44 C43 C48 C50 -39.1(7) . . . . ?
C42 C43 C48 C50 143.3(6) . . . . ?
C46 C47 C51 C53 -73.9(6) . . . . ?
C42 C47 C51 C53 106.4(6) . . . . ?
C46 C47 C51 C52 51.1(6) . . . . ?
C42 C47 C51 C52 -128.6(5) . . . . ?
C42 N41 C54 C55 175.9(5) . . . . ?
Pb1 N41 C54 C55 3.1(7) . . . . ?
N41 C54 C55 C60 3.5(8) . . . . ?
N41 C54 C55 C56 -176.6(5) . . . . ?
C60 C55 C56 C57 -0.7(8) . . . . ?
C54 C55 C56 C57 179.4(5) . . . . ?
C55 C56 C57 C58 1.5(8) . . . . ?
C55 C56 C57 C61 -178.6(6) . . . . ?
C56 C57 C58 C59 -1.1(8) . . . . ?
C61 C57 C58 C59 178.9(5) . . . . ?
C57 C58 C59 C60 0.1(8) . . . . ?
C57 C58 C59 C29 -179.8(5) . . . . ?
C28 C29 C59 C58 -2.3(9) . . . . ?
C30 C29 C59 C58 179.3(5) . . . . ?
C28 C29 C59 C60 177.8(5) . . . . ?
C30 C29 C59 C60 -0.5(5) . . . . ?
C30 N1 C60 C59 0.8(5) . . . . ?
Pb1 N1 C60 C59 170.1(3) . . . . ?
C30 N1 C60 C55 179.9(5) . . . . ?
Pb1 N1 C60 C55 -10.8(7) . . . . ?
C58 C59 C60 N1 179.9(4) . . . . ?
C29 C59 C60 N1 -0.2(5) . . . . ?
C58 C59 C60 C55 0.7(7) . . . . ?
C29 C59 C60 C55 -179.4(4) . . . . ?
C56 C55 C60 N1 -179.4(5) . . . . ?
C54 C55 C60 N1 0.5(8) . . . . ?
C56 C55 C60 C59 -0.4(7) . . . . ?
C54 C55 C60 C59 179.5(5) . . . . ?
C56 C57 C61 C63 125.4(7) . . . . ?
C58 C57 C61 C63 -54.7(8) . . . . ?
C56 C57 C61 C64 -0.5(10) . . . . ?
C58 C57 C61 C64 179.5(7) . . . . ?
C56 C57 C61 C62 -116.7(7) . . . . ?
C58 C57 C61 C62 63.2(8) . . . . ?
C106 C101 C102 C103 0.0 . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C104 C105 C106 C101 0.0 . . . . ?
C104 C105 C106 C107 -178.3(8) . . . . ?
C102 C101 C106 C105 0.0 . . . . ?
C102 C101 C106 C107 178.2(9) . . . . ?

#------------------------------------------------------------------------------#
#                                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_Carb-Li_complex
_database_code_depnum_ccdc_archive 'CCDC 2080128'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-06-04 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 04 decembre 2020                                         #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C54 H74 Li N3 O2'
_chemical_formula_sum            'C54 H74 Li N3 O2'
_chemical_formula_weight         804.10
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND 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                   29.934(4)
_cell_length_b                   13.3039(13)
_cell_length_c                   25.126(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.517(4)
_cell_angle_gamma                90
_cell_volume                     9729.3(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7655
_cell_measurement_theta_min      2.3560
_cell_measurement_theta_max      23.4352
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0050784
_diffrn_orient_matrix_UB_21      -0.0405401
_diffrn_orient_matrix_UB_31      0.0024903
_diffrn_orient_matrix_UB_12      0.0473292
_diffrn_orient_matrix_UB_22      0.0094685
_diffrn_orient_matrix_UB_32      0.0576210
_diffrn_orient_matrix_UB_13      -0.0246228
_diffrn_orient_matrix_UB_23      -0.0098508
_diffrn_orient_matrix_UB_33      0.0218436


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

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3504
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.065
_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  0.856
_exptl_absorpt_correction_T_max  0.986

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

# Software                   : BIS 2014.5.0.0/23-May-2014 && APEX2_2014.11-0   #
# Number of scans            :        4                                        #
# Total number of frames     :      757                                        #
# Total length of scans      :   378.50 (deg.)                                 #
# Rotation speed             :    50.00 sec./deg.                              #
# Total exposition time      :      5 h  15.4 min.                             #
#                                                                              #
#    Scan  Time(s)  Width  DX (mm)  Frames  Theta  Omega    Phi    Chi   T(K)  #
#..............................................................................#
#                                                                              #
#  1 Omega    25.0   0.50     35.0     186 343.95 347.08 160.21 323.53 150.01  #
#  2 Omega    25.0   0.50     35.0     191 346.56 343.13 216.77 332.05 150.01  #
#  3 Omega    25.0   0.50     35.0     190 346.23 348.96 283.15 319.98 150.01  #
#  4 Omega    25.0   0.50     35.0     190 343.95 252.48  99.05  26.95 150.01  #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.33
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_uneti/neti     0.1233
_diffrn_reflns_av_r_equivalents  0.1053
_diffrn_reflns_number            88746
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.074
_diffrn_reflns_theta_max         27.542
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_reflns_number_total             22154
_reflns_number_gt                10579
_reflns_threshold_expression     >2sigma(I)

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

;

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2020)'

#------------------------------------------------------------------------------#
#                            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)+(0.1274P)²] 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     'SHELXL-2018_3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00057(17)
_refine_ls_number_reflns         22154
_refine_ls_number_parameters     1104
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1759
_refine_ls_R_factor_gt           0.0803
_refine_ls_wR_factor_ref         0.2541
_refine_ls_wR_factor_gt          0.1956
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.082

#------------------------------------------------------------------------------#
#               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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Li1 Li 0.13165(19) 0.5962(4) 0.3912(2) 0.0308(12) Uani 1 1 d . . . . .
O1A O 0.10549(8) 0.50133(16) 0.43450(9) 0.0410(6) Uani 0.426(7) 1 d . . P A 1
C2A C 0.0588(7) 0.4965(13) 0.4418(6) 0.0824(11) Uani 0.426(7) 1 d . . P A 1
H2A1 H 0.036886 0.486290 0.406097 0.099 Uiso 0.426(7) 1 calc R U P A 1
H2A2 H 0.050880 0.559943 0.458030 0.099 Uiso 0.426(7) 1 calc R U P A 1
C3A C 0.0566(6) 0.4088(10) 0.4797(6) 0.0824(11) Uani 0.426(7) 1 d . . P A 1
H3A1 H 0.043952 0.431348 0.510776 0.099 Uiso 0.426(7) 1 calc R U P A 1
H3A2 H 0.036456 0.355474 0.459736 0.099 Uiso 0.426(7) 1 calc R U P A 1
C4A C 0.0937(2) 0.3780(4) 0.4958(2) 0.0824(11) Uani 0.426(7) 1 d . . P A 1
H4A1 H 0.101585 0.324239 0.472366 0.099 Uiso 0.426(7) 1 calc R U P A 1
H4A2 H 0.099702 0.355111 0.534350 0.099 Uiso 0.426(7) 1 calc R U P A 1
C5A C 0.1166(5) 0.4752(10) 0.4897(5) 0.0824(11) Uani 0.426(7) 1 d . . P A 1
H5A1 H 0.105893 0.527958 0.511561 0.099 Uiso 0.426(7) 1 calc R U P A 1
H5A2 H 0.150284 0.468329 0.502851 0.099 Uiso 0.426(7) 1 calc R U P A 1
O1B O 0.10549(8) 0.50133(16) 0.43450(9) 0.0410(6) Uani 0.574(7) 1 d . . P A 2
C2B C 0.0563(5) 0.4990(9) 0.4222(5) 0.0824(11) Uani 0.574(7) 1 d . . P A 2
H2B1 H 0.043492 0.496971 0.382186 0.099 Uiso 0.574(7) 1 calc R U P A 2
H2B2 H 0.044065 0.558836 0.437442 0.099 Uiso 0.574(7) 1 calc R U P A 2
C3B C 0.0447(4) 0.4034(7) 0.4492(5) 0.0824(11) Uani 0.574(7) 1 d . . P A 2
H3B1 H 0.036533 0.348200 0.422297 0.099 Uiso 0.574(7) 1 calc R U P A 2
H3B2 H 0.018866 0.414601 0.467041 0.099 Uiso 0.574(7) 1 calc R U P A 2
C4B C 0.0937(2) 0.3780(4) 0.4958(2) 0.0824(11) Uani 0.574(7) 1 d . . P A 2
H4B1 H 0.094195 0.411589 0.531136 0.099 Uiso 0.574(7) 1 calc R U P A 2
H4B2 H 0.097664 0.304755 0.502079 0.099 Uiso 0.574(7) 1 calc R U P A 2
C5B C 0.1309(3) 0.4202(7) 0.4699(4) 0.0824(11) Uani 0.574(7) 1 d . . P A 2
H5B1 H 0.156984 0.447503 0.497880 0.099 Uiso 0.574(7) 1 calc R U P A 2
H5B2 H 0.142354 0.368573 0.448013 0.099 Uiso 0.574(7) 1 calc R U P A 2
O11 O 0.20151(8) 0.59022(17) 0.41348(9) 0.0402(6) Uani 1 1 d . . . . .
C12 C 0.22757(14) 0.5077(3) 0.39856(18) 0.0587(12) Uani 1 1 d . . . . .
H12A H 0.207251 0.449689 0.385449 0.070 Uiso 1 1 calc R U . . .
H12B H 0.251909 0.486049 0.430361 0.070 Uiso 1 1 calc R U . . .
C13 C 0.24872(13) 0.5477(4) 0.35286(17) 0.0681(14) Uani 1 1 d . . . . .
H13A H 0.281064 0.525691 0.358392 0.082 Uiso 1 1 calc R U . . .
H13B H 0.231243 0.523685 0.316680 0.082 Uiso 1 1 calc R U . . .
C14 C 0.24587(13) 0.6603(4) 0.35664(17) 0.0638(13) Uani 1 1 d . . . . .
H14A H 0.224861 0.688346 0.323574 0.077 Uiso 1 1 calc R U . . .
H14B H 0.276563 0.691304 0.360807 0.077 Uiso 1 1 calc R U . . .
C15 C 0.22749(13) 0.6785(3) 0.40667(15) 0.0471(9) Uani 1 1 d . . . . .
H15A H 0.253043 0.688892 0.439212 0.057 Uiso 1 1 calc R U . . .
H15B H 0.207550 0.738809 0.401594 0.057 Uiso 1 1 calc R U . . .
N21 N 0.12208(8) 0.60029(16) 0.31117(9) 0.0208(5) Uani 1 1 d . . . . .
N31 N 0.10337(8) 0.73556(17) 0.40220(9) 0.0235(6) Uani 1 1 d . . . . .
C32 C 0.08448(11) 0.7649(2) 0.44721(12) 0.0258(7) Uani 1 1 d . . . . .
C33 C 0.03740(11) 0.7904(2) 0.43846(13) 0.0330(8) Uani 1 1 d . . . . .
C34 C 0.02092(14) 0.8169(3) 0.48396(16) 0.0507(10) Uani 1 1 d . . . . .
H34 H -0.010550 0.834576 0.478881 0.061 Uiso 1 1 calc R U . . .
C35 C 0.04850(16) 0.8184(3) 0.53579(16) 0.0595(11) Uani 1 1 d . . . . .
H35 H 0.036282 0.837527 0.565953 0.071 Uiso 1 1 calc R U . . .
C36 C 0.09413(15) 0.7920(3) 0.54388(14) 0.0470(10) Uani 1 1 d . . . . .
H36 H 0.113099 0.792602 0.579928 0.056 Uiso 1 1 calc R U . . .
C37 C 0.11303(12) 0.7645(2) 0.50035(13) 0.0326(8) Uani 1 1 d . . . . .
C38 C 0.00427(11) 0.7868(3) 0.38199(15) 0.0403(9) Uani 1 1 d . . . . .
H38 H 0.021294 0.758213 0.355645 0.048 Uiso 1 1 calc R U . . .
C39 C -0.01313(14) 0.8914(3) 0.36126(17) 0.0553(11) Uani 1 1 d . . . . .
H39A H -0.027785 0.923455 0.387932 0.083 Uiso 1 1 calc R U . . .
H39B H -0.035523 0.884987 0.326100 0.083 Uiso 1 1 calc R U . . .
H39C H 0.012788 0.932651 0.356522 0.083 Uiso 1 1 calc R U . . .
C40 C -0.03664(13) 0.7171(3) 0.38250(18) 0.0565(11) Uani 1 1 d . . . . .
H40A H -0.025228 0.650757 0.396291 0.085 Uiso 1 1 calc R U . . .
H40B H -0.055699 0.710419 0.345229 0.085 Uiso 1 1 calc R U . . .
H40C H -0.055060 0.745702 0.406292 0.085 Uiso 1 1 calc R U . . .
C41 C 0.16352(12) 0.7414(3) 0.50836(13) 0.0402(9) Uani 1 1 d . . . . .
H41 H 0.166883 0.696055 0.477787 0.048 Uiso 1 1 calc R U . . .
C42 C 0.18485(19) 0.6873(4) 0.56214(18) 0.0971(19) Uani 1 1 d . . . . .
H42A H 0.182456 0.730109 0.593072 0.146 Uiso 1 1 calc R U . . .
H42B H 0.217272 0.673014 0.563829 0.146 Uiso 1 1 calc R U . . .
H42C H 0.168457 0.624032 0.563894 0.146 Uiso 1 1 calc R U . . .
C43 C 0.19060(15) 0.8369(3) 0.5041(2) 0.0758(15) Uani 1 1 d . . . . .
H43A H 0.178216 0.869003 0.468575 0.114 Uiso 1 1 calc R U . . .
H43B H 0.222983 0.819866 0.507321 0.114 Uiso 1 1 calc R U . . .
H43C H 0.188019 0.883205 0.533523 0.114 Uiso 1 1 calc R U . . .
C44 C 0.10435(10) 0.8042(2) 0.36599(11) 0.0225(6) Uani 1 1 d . . . . .
H44 H 0.095614 0.870181 0.373950 0.027 Uiso 1 1 calc R U . . .
C45 C 0.11741(9) 0.79043(19) 0.31483(11) 0.0197(6) Uani 1 1 d . . . . .
C46 C 0.12086(10) 0.87808(19) 0.28472(11) 0.0207(6) Uani 1 1 d . . . . .
H46 H 0.115378 0.940801 0.300116 0.025 Uiso 1 1 calc R U . . .
C47 C 0.13183(10) 0.87887(19) 0.23359(11) 0.0216(6) Uani 1 1 d . . . . .
C48 C 0.14008(10) 0.78629(19) 0.21141(11) 0.0214(6) Uani 1 1 d . . . . .
H48 H 0.148158 0.784004 0.177045 0.026 Uiso 1 1 calc R U . . .
C49 C 0.13654(10) 0.69715(19) 0.23946(11) 0.0207(6) Uani 1 1 d . . . . .
C50 C 0.12485(9) 0.69620(19) 0.29118(11) 0.0185(6) Uani 1 1 d . . . . .
C51 C 0.13317(10) 0.9756(2) 0.20056(12) 0.0243(7) Uani 1 1 d . . . . .
C52 C 0.18005(11) 0.9870(2) 0.18720(14) 0.0337(8) Uani 1 1 d . . . . .
H52A H 0.179918 1.046404 0.164136 0.051 Uiso 1 1 calc R U . . .
H52B H 0.186649 0.927059 0.167658 0.051 Uiso 1 1 calc R U . . .
H52C H 0.203720 0.994692 0.221229 0.051 Uiso 1 1 calc R U . . .
C53 C 0.09549(12) 0.9697(2) 0.14685(13) 0.0365(8) Uani 1 1 d . . . . .
H53A H 0.096937 1.029754 0.124746 0.055 Uiso 1 1 calc R U . . .
H53B H 0.065248 0.965791 0.155446 0.055 Uiso 1 1 calc R U . . .
H53C H 0.100394 0.909706 0.126280 0.055 Uiso 1 1 calc R U . . .
C54 C 0.12450(12) 1.0691(2) 0.23221(13) 0.0335(8) Uani 1 1 d . . . . .
H54A H 0.147624 1.072837 0.266933 0.050 Uiso 1 1 calc R U . . .
H54B H 0.093808 1.065071 0.239556 0.050 Uiso 1 1 calc R U . . .
H54C H 0.126525 1.129296 0.210405 0.050 Uiso 1 1 calc R U . . .
C55 C 0.14226(10) 0.59279(19) 0.22669(11) 0.0204(6) Uani 1 1 d . . . . .
C56 C 0.15534(10) 0.5447(2) 0.18380(11) 0.0224(6) Uani 1 1 d . . . . .
H56 H 0.161616 0.583080 0.154501 0.027 Uiso 1 1 calc R U . . .
C57 C 0.15938(10) 0.43953(19) 0.18342(11) 0.0226(6) Uani 1 1 d . . . . .
C58 C 0.14862(10) 0.3863(2) 0.22659(11) 0.0222(6) Uani 1 1 d . . . . .
H58 H 0.150826 0.315075 0.226350 0.027 Uiso 1 1 calc R U . . .
C59 C 0.13469(10) 0.43218(19) 0.27041(11) 0.0202(6) Uani 1 1 d . . . . .
C60 C 0.13225(9) 0.53757(19) 0.27116(11) 0.0192(6) Uani 1 1 d . . . . .
C61 C 0.17436(11) 0.3883(2) 0.13560(12) 0.0261(7) Uani 1 1 d . . . . .
C62 C 0.17778(13) 0.2743(2) 0.14188(14) 0.0401(9) Uani 1 1 d . . . . .
H62A H 0.198882 0.257488 0.176808 0.060 Uiso 1 1 calc R U . . .
H62B H 0.189334 0.245717 0.111735 0.060 Uiso 1 1 calc R U . . .
H62C H 0.147317 0.246524 0.141115 0.060 Uiso 1 1 calc R U . . .
C63 C 0.22140(12) 0.4277(2) 0.13189(16) 0.0444(9) Uani 1 1 d . . . . .
H63A H 0.219815 0.500648 0.126435 0.067 Uiso 1 1 calc R U . . .
H63B H 0.230586 0.395645 0.100975 0.067 Uiso 1 1 calc R U . . .
H63C H 0.244011 0.412018 0.165866 0.067 Uiso 1 1 calc R U . . .
C64 C 0.13928(13) 0.4117(2) 0.08181(12) 0.0410(9) Uani 1 1 d . . . . .
H64A H 0.108703 0.389522 0.084608 0.062 Uiso 1 1 calc R U . . .
H64B H 0.148008 0.376316 0.051567 0.062 Uiso 1 1 calc R U . . .
H64C H 0.138780 0.484290 0.074956 0.062 Uiso 1 1 calc R U . . .
C65 C 0.12074(10) 0.36827(19) 0.31193(11) 0.0214(6) Uani 1 1 d . . . . .
H65 H 0.107975 0.399405 0.339019 0.026 Uiso 1 1 calc R U . . .
N66 N 0.12521(9) 0.27311(17) 0.31267(10) 0.0276(6) Uani 1 1 d . . . . .
C67 C 0.10638(11) 0.2144(2) 0.34952(11) 0.0251(7) Uani 1 1 d . . . . .
C68 C 0.05902(12) 0.1966(2) 0.33864(13) 0.0323(8) Uani 1 1 d . . . . .
C69 C 0.04245(13) 0.1392(3) 0.37605(15) 0.0453(9) Uani 1 1 d . . . . .
H69 H 0.010264 0.129070 0.370298 0.054 Uiso 1 1 calc R U . . .
C70 C 0.07137(14) 0.0965(2) 0.42134(14) 0.0424(9) Uani 1 1 d . . . . .
H70 H 0.059108 0.059163 0.446877 0.051 Uiso 1 1 calc R U . . .
C71 C 0.11761(13) 0.1083(2) 0.42903(13) 0.0398(9) Uani 1 1 d . . . . .
H71 H 0.137544 0.076356 0.459286 0.048 Uiso 1 1 calc R U . . .
C72 C 0.13635(12) 0.1664(2) 0.39336(13) 0.0371(8) Uani 1 1 d . . . . .
C73 C 0.02652(12) 0.2328(3) 0.28630(16) 0.0505(10) Uani 1 1 d . . . . .
H73 H 0.045504 0.254536 0.260461 0.061 Uiso 1 1 calc R U . . .
C74 C -0.00216(16) 0.3226(3) 0.2962(2) 0.0811(16) Uani 1 1 d . . . . .
H74A H -0.020652 0.303559 0.322083 0.122 Uiso 1 1 calc R U . . .
H74B H -0.022499 0.343508 0.261531 0.122 Uiso 1 1 calc R U . . .
H74C H 0.018240 0.378330 0.311473 0.122 Uiso 1 1 calc R U . . .
C75 C -0.00527(13) 0.1469(3) 0.25878(17) 0.0589(11) Uani 1 1 d . . . . .
H75A H 0.013384 0.088985 0.253262 0.088 Uiso 1 1 calc R U . . .
H75B H -0.023662 0.169772 0.223317 0.088 Uiso 1 1 calc R U . . .
H75C H -0.025722 0.127302 0.282285 0.088 Uiso 1 1 calc R U . . .
C76A C 0.1897(2) 0.1608(4) 0.3970(3) 0.0390(15) Uani 0.682(4) 1 d . . P B 1
H76A H 0.195943 0.196183 0.364310 0.047 Uiso 0.682(4) 1 calc R U P B 1
C77A C 0.2080(2) 0.0541(5) 0.3974(3) 0.0626(12) Uani 0.682(4) 1 d . . P B 1
H77A H 0.191240 0.018495 0.364632 0.094 Uiso 0.682(4) 1 calc R U P B 1
H77B H 0.240770 0.056015 0.397665 0.094 Uiso 0.682(4) 1 calc R U P B 1
H77C H 0.203715 0.019039 0.430136 0.094 Uiso 0.682(4) 1 calc R U P B 1
C78A C 0.2164(2) 0.2158(5) 0.4486(3) 0.0626(12) Uani 0.682(4) 1 d . . P B 1
H78A H 0.204825 0.284690 0.448689 0.094 Uiso 0.682(4) 1 calc R U P B 1
H78B H 0.212057 0.180298 0.481220 0.094 Uiso 0.682(4) 1 calc R U P B 1
H78C H 0.249113 0.217274 0.448749 0.094 Uiso 0.682(4) 1 calc R U P B 1
C76B C 0.1824(5) 0.2034(10) 0.4107(6) 0.0390(15) Uani 0.318(4) 1 d . . P B 2
H76B H 0.191661 0.227412 0.377155 0.047 Uiso 0.318(4) 1 calc R U P B 2
C77B C 0.2130(5) 0.1140(10) 0.4325(6) 0.0626(12) Uani 0.318(4) 1 d . . P B 2
H77D H 0.244903 0.136689 0.444790 0.094 Uiso 0.318(4) 1 calc R U P B 2
H77E H 0.202938 0.083846 0.463286 0.094 Uiso 0.318(4) 1 calc R U P B 2
H77F H 0.210857 0.064049 0.403341 0.094 Uiso 0.318(4) 1 calc R U P B 2
C78B C 0.1924(5) 0.2889(10) 0.4521(6) 0.0626(12) Uani 0.318(4) 1 d . . P B 2
H78D H 0.225141 0.305726 0.459854 0.094 Uiso 0.318(4) 1 calc R U P B 2
H78E H 0.174192 0.347985 0.437130 0.094 Uiso 0.318(4) 1 calc R U P B 2
H78F H 0.184241 0.268012 0.486059 0.094 Uiso 0.318(4) 1 calc R U P B 2
Li2 Li 0.39899(17) 0.5729(3) 0.35366(19) 0.0262(11) Uani 1 1 d . . . . .
O101 O 0.38037(8) 0.47605(15) 0.29268(8) 0.0353(6) Uani 1 1 d . . . . .
C102 C 0.40624(14) 0.4018(3) 0.27067(14) 0.0497(10) Uani 1 1 d . . . . .
H10A H 0.408547 0.338708 0.292011 0.060 Uiso 1 1 calc R U . . .
H10B H 0.437654 0.426697 0.272024 0.060 Uiso 1 1 calc R U . . .
C103 C 0.38077(17) 0.3841(4) 0.21258(17) 0.0789(16) Uani 1 1 d . . . . .
H10C H 0.402349 0.374417 0.188563 0.095 Uiso 1 1 calc R U . . .
H10D H 0.360650 0.324305 0.209782 0.095 Uiso 1 1 calc R U . . .
C104 C 0.35315(16) 0.4773(4) 0.19770(16) 0.0743(14) Uani 1 1 d . . . . .
H10E H 0.325109 0.463939 0.168743 0.089 Uiso 1 1 calc R U . . .
H10F H 0.371350 0.530461 0.185027 0.089 Uiso 1 1 calc R U . . .
C105 C 0.34142(13) 0.5061(2) 0.25013(13) 0.0414(9) Uani 1 1 d . . . . .
H10G H 0.336366 0.579518 0.251432 0.050 Uiso 1 1 calc R U . . .
H10H H 0.313264 0.470986 0.254230 0.050 Uiso 1 1 calc R U . . .
O111 O 0.46415(7) 0.53900(16) 0.38622(8) 0.0342(5) Uani 1 1 d . . . . .
C112 C 0.48348(12) 0.5968(3) 0.43462(14) 0.0442(9) Uani 1 1 d . . . . .
H11A H 0.476072 0.565579 0.467290 0.053 Uiso 1 1 calc R U . . .
H11B H 0.471379 0.666301 0.430903 0.053 Uiso 1 1 calc R U . . .
C113 C 0.53490(12) 0.5964(3) 0.43942(16) 0.0509(10) Uani 1 1 d . . . . .
H11C H 0.544056 0.650644 0.417169 0.061 Uiso 1 1 calc R U . . .
H11D H 0.552069 0.604082 0.477971 0.061 Uiso 1 1 calc R U . . .
C114 C 0.54278(13) 0.4940(3) 0.41734(15) 0.0481(10) Uani 1 1 d . . . . .
H11E H 0.570575 0.493575 0.402367 0.058 Uiso 1 1 calc R U . . .
H11F H 0.545951 0.441775 0.446067 0.058 Uiso 1 1 calc R U . . .
C115 C 0.49988(12) 0.4778(3) 0.37270(14) 0.0409(9) Uani 1 1 d . . . . .
H11G H 0.505239 0.497996 0.336789 0.049 Uiso 1 1 calc R U . . .
H11H H 0.490907 0.406001 0.370811 0.049 Uiso 1 1 calc R U . . .
N121 N 0.37207(8) 0.59214(16) 0.41814(9) 0.0205(5) Uani 1 1 d . . . . .
N131 N 0.39001(8) 0.72156(16) 0.32581(9) 0.0211(5) Uani 1 1 d . . . . .
C132 C 0.39234(10) 0.75124(19) 0.27135(12) 0.0227(7) Uani 1 1 d . . . . .
C133 C 0.43547(11) 0.7582(2) 0.25794(12) 0.0267(7) Uani 1 1 d . . . . .
C134 C 0.43601(12) 0.7827(2) 0.20438(13) 0.0369(8) Uani 1 1 d . . . . .
H134 H 0.464687 0.788832 0.194607 0.044 Uiso 1 1 calc R U . . .
C135 C 0.39573(12) 0.7985(2) 0.16468(13) 0.0384(8) Uani 1 1 d . . . . .
H135 H 0.396930 0.814917 0.128243 0.046 Uiso 1 1 calc R U . . .
C136 C 0.35421(12) 0.7901(2) 0.17858(13) 0.0348(8) Uani 1 1 d . . . . .
H136 H 0.326799 0.800447 0.151168 0.042 Uiso 1 1 calc R U . . .
C137 C 0.35096(11) 0.7669(2) 0.23184(12) 0.0260(7) Uani 1 1 d . . . . .
C138 C 0.47933(11) 0.7423(2) 0.30128(13) 0.0340(8) Uani 1 1 d . . . . .
H138 H 0.471990 0.697125 0.329875 0.041 Uiso 1 1 calc R U . . .
C139 C 0.49696(13) 0.8420(3) 0.32914(16) 0.0509(10) Uani 1 1 d . . . . .
H13C H 0.504093 0.888349 0.301957 0.076 Uiso 1 1 calc R U . . .
H13D H 0.524774 0.829637 0.357879 0.076 Uiso 1 1 calc R U . . .
H13E H 0.473287 0.871705 0.345394 0.076 Uiso 1 1 calc R U . . .
C140 C 0.51692(13) 0.6910(3) 0.27867(16) 0.0507(10) Uani 1 1 d . . . . .
H14C H 0.504893 0.628422 0.260199 0.076 Uiso 1 1 calc R U . . .
H14D H 0.543334 0.675929 0.308865 0.076 Uiso 1 1 calc R U . . .
H14E H 0.526556 0.735907 0.252517 0.076 Uiso 1 1 calc R U . . .
C141 C 0.30443(11) 0.7599(2) 0.24585(13) 0.0338(8) Uani 1 1 d . . . . .
H141 H 0.308024 0.715430 0.278660 0.041 Uiso 1 1 calc R U . . .
C142 C 0.26685(12) 0.7141(3) 0.20022(15) 0.0471(10) Uani 1 1 d . . . . .
H14F H 0.258746 0.761604 0.169676 0.071 Uiso 1 1 calc R U . . .
H14G H 0.239628 0.699859 0.214326 0.071 Uiso 1 1 calc R U . . .
H14H H 0.278141 0.651512 0.187486 0.071 Uiso 1 1 calc R U . . .
C143 C 0.28870(13) 0.8632(3) 0.26145(16) 0.0486(10) Uani 1 1 d . . . . .
H14I H 0.311461 0.889926 0.292804 0.073 Uiso 1 1 calc R U . . .
H14J H 0.258989 0.856493 0.271198 0.073 Uiso 1 1 calc R U . . .
H14K H 0.285577 0.909193 0.230337 0.073 Uiso 1 1 calc R U . . .
C144 C 0.38479(10) 0.7931(2) 0.35840(12) 0.0234(7) Uani 1 1 d . . . . .
H144 H 0.387368 0.859816 0.346039 0.028 Uiso 1 1 calc R U . . .
C145 C 0.37536(10) 0.78157(19) 0.41203(11) 0.0213(6) Uani 1 1 d . . . . .
C146 C 0.36833(10) 0.8706(2) 0.43923(12) 0.0231(7) Uani 1 1 d . . . . .
H146 H 0.373225 0.932754 0.422829 0.028 Uiso 1 1 calc R U . . .
C147 C 0.35468(10) 0.87386(19) 0.48864(11) 0.0222(6) Uani 1 1 d . . . . .
C148 C 0.34662(10) 0.78169(19) 0.51197(11) 0.0203(6) Uani 1 1 d . . . . .
H148 H 0.336828 0.780777 0.545304 0.024 Uiso 1 1 calc R U . . .
C149 C 0.35293(9) 0.69153(19) 0.48642(11) 0.0187(6) Uani 1 1 d . . . . .
C150 C 0.36783(9) 0.68893(19) 0.43659(11) 0.0188(6) Uani 1 1 d . . . . .
C151 C 0.34815(10) 0.97298(19) 0.51750(12) 0.0245(7) Uani 1 1 d . . . . .
C152 C 0.34423(13) 1.0624(2) 0.47851(13) 0.0364(8) Uani 1 1 d . . . . .
H15C H 0.318300 1.051830 0.447040 0.055 Uiso 1 1 calc R U . . .
H15D H 0.372651 1.068715 0.465785 0.055 Uiso 1 1 calc R U . . .
H15E H 0.339209 1.124005 0.497691 0.055 Uiso 1 1 calc R U . . .
C153 C 0.30463(12) 0.9700(2) 0.53970(15) 0.0384(8) Uani 1 1 d . . . . .
H15F H 0.277945 0.956163 0.509637 0.058 Uiso 1 1 calc R U . . .
H15G H 0.300530 1.035056 0.556265 0.058 Uiso 1 1 calc R U . . .
H15H H 0.307573 0.917014 0.567376 0.058 Uiso 1 1 calc R U . . .
C154 C 0.39043(12) 0.9897(2) 0.56542(13) 0.0379(9) Uani 1 1 d . . . . .
H15I H 0.386525 1.052231 0.584474 0.057 Uiso 1 1 calc R U . . .
H15J H 0.418158 0.994384 0.551142 0.057 Uiso 1 1 calc R U . . .
H15K H 0.393431 0.933213 0.591023 0.057 Uiso 1 1 calc R U . . .
C155 C 0.34646(9) 0.58788(19) 0.49960(11) 0.0184(6) Uani 1 1 d . . . . .
C156 C 0.33149(9) 0.54111(19) 0.54162(11) 0.0190(6) Uani 1 1 d . . . . .
H156 H 0.323206 0.580659 0.569300 0.023 Uiso 1 1 calc R U . . .
C157 C 0.32848(9) 0.43626(19) 0.54367(11) 0.0196(6) Uani 1 1 d . . . . .
C158 C 0.34208(10) 0.38165(19) 0.50270(11) 0.0202(6) Uani 1 1 d . . . . .
H158 H 0.340724 0.310382 0.504085 0.024 Uiso 1 1 calc R U . . .
C159 C 0.35763(9) 0.42573(18) 0.45962(11) 0.0183(6) Uani 1 1 d . . . . .
C160 C 0.35937(9) 0.53180(18) 0.45720(10) 0.0165(6) Uani 1 1 d . . . . .
C161 C 0.31259(11) 0.3864(2) 0.59116(12) 0.0251(7) Uani 1 1 d . . . . .
C162 C 0.26510(15) 0.4257(3) 0.59352(19) 0.0651(13) Uani 1 1 d . . . . .
H16A H 0.266593 0.498578 0.599272 0.098 Uiso 1 1 calc R U . . .
H16B H 0.255159 0.393218 0.623821 0.098 Uiso 1 1 calc R U . . .
H16C H 0.243102 0.410437 0.558994 0.098 Uiso 1 1 calc R U . . .
C163 C 0.34666(15) 0.4099(3) 0.64520(14) 0.0557(12) Uani 1 1 d . . . . .
H16D H 0.376981 0.383335 0.644221 0.083 Uiso 1 1 calc R U . . .
H16E H 0.336144 0.378726 0.675430 0.083 Uiso 1 1 calc R U . . .
H16F H 0.348691 0.482908 0.650595 0.083 Uiso 1 1 calc R U . . .
C164 C 0.30934(13) 0.2720(2) 0.58538(14) 0.0416(9) Uani 1 1 d . . . . .
H16G H 0.287830 0.254547 0.550839 0.062 Uiso 1 1 calc R U . . .
H16H H 0.298363 0.243657 0.616017 0.062 Uiso 1 1 calc R U . . .
H16I H 0.339739 0.244394 0.585595 0.062 Uiso 1 1 calc R U . . .
C165 C 0.37264(10) 0.36218(19) 0.41882(11) 0.0216(6) Uani 1 1 d . . . . .
H165 H 0.381985 0.393211 0.389137 0.026 Uiso 1 1 calc R U . . .
N166 N 0.37331(9) 0.26739(17) 0.42256(10) 0.0301(6) Uani 1 1 d . . . . .
C167 C 0.38783(12) 0.2086(2) 0.38226(12) 0.0308(8) Uani 1 1 d . . . . .
C168 C 0.43456(12) 0.1822(2) 0.38970(14) 0.0364(8) Uani 1 1 d . . . . .
C169 C 0.44641(14) 0.1176(2) 0.35151(15) 0.0449(9) Uani 1 1 d . . . . .
H169 H 0.477625 0.098760 0.355456 0.054 Uiso 1 1 calc R U . . .
C170 C 0.41348(15) 0.0807(2) 0.30812(15) 0.0472(10) Uani 1 1 d . . . . .
H170 H 0.422476 0.037692 0.282310 0.057 Uiso 1 1 calc R U . . .
C171 C 0.36779(15) 0.1050(2) 0.30145(14) 0.0445(10) Uani 1 1 d . . . . .
H171 H 0.345688 0.078205 0.271370 0.053 Uiso 1 1 calc R U . . .
C172 C 0.35356(13) 0.1693(2) 0.33884(13) 0.0369(8) Uani 1 1 d . . . . .
C173 C 0.47070(13) 0.2197(3) 0.43970(14) 0.0439(9) Uani 1 1 d . . . . .
H173 H 0.463851 0.292126 0.445028 0.053 Uiso 1 1 calc R U . . .
C174 C 0.46578(15) 0.1638(3) 0.49074(16) 0.0607(12) Uani 1 1 d . . . . .
H17A H 0.471235 0.091947 0.486445 0.091 Uiso 1 1 calc R U . . .
H17B H 0.434679 0.173622 0.496098 0.091 Uiso 1 1 calc R U . . .
H17C H 0.488241 0.189749 0.522596 0.091 Uiso 1 1 calc R U . . .
C175 C 0.52022(14) 0.2140(3) 0.43385(18) 0.0574(11) Uani 1 1 d . . . . .
H17D H 0.529271 0.143448 0.432578 0.086 Uiso 1 1 calc R U . . .
H17E H 0.540497 0.247182 0.465212 0.086 Uiso 1 1 calc R U . . .
H17F H 0.522697 0.247801 0.399995 0.086 Uiso 1 1 calc R U . . .
C176 C 0.30279(13) 0.1949(2) 0.33363(16) 0.0459(10) Uani 1 1 d . . . . .
H176 H 0.297889 0.203482 0.371397 0.055 Uiso 1 1 calc R U . . .
C177 C 0.27004(17) 0.1126(3) 0.3050(2) 0.0868(17) Uani 1 1 d . . . . .
H17G H 0.238214 0.133556 0.302444 0.130 Uiso 1 1 calc R U . . .
H17H H 0.276173 0.050161 0.326183 0.130 Uiso 1 1 calc R U . . .
H17I H 0.274774 0.101424 0.268198 0.130 Uiso 1 1 calc R U . . .
C178 C 0.29028(15) 0.2934(3) 0.30313(17) 0.0623(12) Uani 1 1 d . . . . .
H17J H 0.311379 0.346314 0.320844 0.094 Uiso 1 1 calc R U . . .
H17K H 0.258727 0.311959 0.303762 0.094 Uiso 1 1 calc R U . . .
H17L H 0.292686 0.285535 0.265120 0.094 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
Li1 O1B 1.946(6) . ?
Li1 O1A 1.946(6) . ?
Li1 N21 1.965(5) . ?
Li1 O11 2.036(6) . ?
Li1 N31 2.083(6) . ?
O1A C5A 1.392(12) . ?
O1A C2A 1.451(19) . ?
C2A C3A 1.518(16) . ?
C2A C5A 1.88(2) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4A 1.164(16) . ?
C3A C5A 1.96(2) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A C5A 1.487(12) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
O1B C2B 1.431(14) . ?
O1B C5B 1.490(9) . ?
C2B C3B 1.520(12) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3B C4B 1.685(12) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B C5B 1.521(10) . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
O11 C15 1.441(4) . ?
O11 C12 1.446(4) . ?
C12 C13 1.531(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.505(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.505(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
N21 C50 1.381(3) . ?
N21 C60 1.394(3) . ?
N31 C44 1.295(4) . ?
N31 C32 1.432(4) . ?
C32 C37 1.407(4) . ?
C32 C33 1.416(4) . ?
C33 C34 1.392(5) . ?
C33 C38 1.530(5) . ?
C34 C35 1.369(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.393(5) . ?
C36 H36 0.9500 . ?
C37 C41 1.509(5) . ?
C38 C39 1.534(5) . ?
C38 C40 1.539(5) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C43 1.524(5) . ?
C41 C42 1.533(5) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.440(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.407(4) . ?
C45 C50 1.427(4) . ?
C46 C47 1.398(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.398(4) . ?
C47 C51 1.537(4) . ?
C48 C49 1.396(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.423(4) . ?
C49 C55 1.444(4) . ?
C51 C52 1.525(4) . ?
C51 C54 1.531(4) . ?
C51 C53 1.545(4) . ?
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 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.386(4) . ?
C55 C60 1.426(4) . ?
C56 C57 1.405(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.395(4) . ?
C57 C61 1.536(4) . ?
C58 C59 1.405(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.404(4) . ?
C59 C65 1.480(4) . ?
C61 C63 1.525(4) . ?
C61 C62 1.526(4) . ?
C61 C64 1.537(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 N66 1.273(3) . ?
C65 H65 0.9500 . ?
N66 C67 1.424(4) . ?
C67 C68 1.400(4) . ?
C67 C72 1.402(4) . ?
C68 C69 1.389(4) . ?
C68 C73 1.520(5) . ?
C69 C70 1.381(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.361(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.397(4) . ?
C71 H71 0.9500 . ?
C72 C76B 1.432(16) . ?
C72 C76A 1.581(7) . ?
C73 C74 1.525(6) . ?
C73 C75 1.544(5) . ?
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 . ?
C76A C77A 1.520(8) . ?
C76A C78A 1.539(8) . ?
C76A H76A 1.0000 . ?
C77A H77A 0.9800 . ?
C77A H77B 0.9800 . ?
C77A H77C 0.9800 . ?
C78A H78A 0.9800 . ?
C78A H78B 0.9800 . ?
C78A H78C 0.9800 . ?
C76B C78B 1.523(18) . ?
C76B C77B 1.523(19) . ?
C76B H76B 1.0000 . ?
C77B H77D 0.9800 . ?
C77B H77E 0.9800 . ?
C77B H77F 0.9800 . ?
C78B H78D 0.9800 . ?
C78B H78E 0.9800 . ?
C78B H78F 0.9800 . ?
Li2 O101 1.980(5) . ?
Li2 O111 1.983(5) . ?
Li2 N121 1.987(6) . ?
Li2 N131 2.094(5) . ?
O101 C105 1.442(4) . ?
O101 C102 1.442(4) . ?
C102 C103 1.499(5) . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C103 C104 1.489(6) . ?
C103 H10C 0.9900 . ?
C103 H10D 0.9900 . ?
C104 C105 1.491(5) . ?
C104 H10E 0.9900 . ?
C104 H10F 0.9900 . ?
C105 H10G 0.9900 . ?
C105 H10H 0.9900 . ?
O111 C112 1.441(4) . ?
O111 C115 1.447(4) . ?
C112 C113 1.516(5) . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C113 C114 1.511(5) . ?
C113 H11C 0.9900 . ?
C113 H11D 0.9900 . ?
C114 C115 1.510(5) . ?
C114 H11E 0.9900 . ?
C114 H11F 0.9900 . ?
C115 H11G 0.9900 . ?
C115 H11H 0.9900 . ?
N121 C150 1.385(3) . ?
N121 C160 1.388(3) . ?
N131 C144 1.288(3) . ?
N131 C132 1.441(4) . ?
C132 C137 1.410(4) . ?
C132 C133 1.412(4) . ?
C133 C134 1.389(4) . ?
C133 C138 1.512(4) . ?
C134 C135 1.389(5) . ?
C134 H134 0.9500 . ?
C135 C136 1.372(5) . ?
C135 H135 0.9500 . ?
C136 C137 1.399(4) . ?
C136 H136 0.9500 . ?
C137 C141 1.517(4) . ?
C138 C140 1.534(5) . ?
C138 C139 1.535(5) . ?
C138 H138 1.0000 . ?
C139 H13C 0.9800 . ?
C139 H13D 0.9800 . ?
C139 H13E 0.9800 . ?
C140 H14C 0.9800 . ?
C140 H14D 0.9800 . ?
C140 H14E 0.9800 . ?
C141 C142 1.533(4) . ?
C141 C143 1.533(5) . ?
C141 H141 1.0000 . ?
C142 H14F 0.9800 . ?
C142 H14G 0.9800 . ?
C142 H14H 0.9800 . ?
C143 H14I 0.9800 . ?
C143 H14J 0.9800 . ?
C143 H14K 0.9800 . ?
C144 C145 1.448(4) . ?
C144 H144 0.9500 . ?
C145 C146 1.408(4) . ?
C145 C150 1.420(4) . ?
C146 C147 1.395(4) . ?
C146 H146 0.9500 . ?
C147 C148 1.404(4) . ?
C147 C151 1.539(4) . ?
C148 C149 1.394(4) . ?
C148 H148 0.9500 . ?
C149 C150 1.424(4) . ?
C149 C155 1.442(4) . ?
C151 C152 1.528(4) . ?
C151 C153 1.533(4) . ?
C151 C154 1.546(4) . ?
C152 H15C 0.9800 . ?
C152 H15D 0.9800 . ?
C152 H15E 0.9800 . ?
C153 H15F 0.9800 . ?
C153 H15G 0.9800 . ?
C153 H15H 0.9800 . ?
C154 H15I 0.9800 . ?
C154 H15J 0.9800 . ?
C154 H15K 0.9800 . ?
C155 C156 1.387(4) . ?
C155 C160 1.426(4) . ?
C156 C157 1.400(4) . ?
C156 H156 0.9500 . ?
C157 C158 1.396(4) . ?
C157 C161 1.535(4) . ?
C158 C159 1.403(4) . ?
C158 H158 0.9500 . ?
C159 C160 1.414(4) . ?
C159 C165 1.477(4) . ?
C161 C163 1.528(4) . ?
C161 C162 1.529(5) . ?
C161 C164 1.530(4) . ?
C162 H16A 0.9800 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C163 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C164 H16G 0.9800 . ?
C164 H16H 0.9800 . ?
C164 H16I 0.9800 . ?
C165 N166 1.264(3) . ?
C165 H165 0.9500 . ?
N166 C167 1.425(4) . ?
C167 C172 1.412(4) . ?
C167 C168 1.412(5) . ?
C168 C169 1.394(4) . ?
C168 C173 1.537(5) . ?
C169 C170 1.378(5) . ?
C169 H169 0.9500 . ?
C170 C171 1.377(5) . ?
C170 H170 0.9500 . ?
C171 C172 1.408(5) . ?
C171 H171 0.9500 . ?
C172 C176 1.533(5) . ?
C173 C174 1.519(5) . ?
C173 C175 1.525(5) . ?
C173 H173 1.0000 . ?
C174 H17A 0.9800 . ?
C174 H17B 0.9800 . ?
C174 H17C 0.9800 . ?
C175 H17D 0.9800 . ?
C175 H17E 0.9800 . ?
C175 H17F 0.9800 . ?
C176 C178 1.520(5) . ?
C176 C177 1.532(5) . ?
C176 H176 1.0000 . ?
C177 H17G 0.9800 . ?
C177 H17H 0.9800 . ?
C177 H17I 0.9800 . ?
C178 H17J 0.9800 . ?
C178 H17K 0.9800 . ?
C178 H17L 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
O1B Li1 N21 127.5(3) . . ?
O1A Li1 N21 127.5(3) . . ?
O1B Li1 O11 110.0(3) . . ?
O1A Li1 O11 110.0(3) . . ?
N21 Li1 O11 100.2(3) . . ?
O1B Li1 N31 105.9(3) . . ?
O1A Li1 N31 105.9(3) . . ?
N21 Li1 N31 98.3(2) . . ?
O11 Li1 N31 114.9(2) . . ?
C5A O1A C2A 82.8(8) . . ?
C5A O1A Li1 133.3(5) . . ?
C2A O1A Li1 128.6(6) . . ?
O1A C2A C3A 107.3(12) . . ?
O1A C2A C5A 47.2(7) . . ?
C3A C2A C5A 69.6(9) . . ?
O1A C2A H2A1 110.3 . . ?
C3A C2A H2A1 110.3 . . ?
C5A C2A H2A1 151.0 . . ?
O1A C2A H2A2 110.3 . . ?
C3A C2A H2A2 110.3 . . ?
C5A C2A H2A2 98.0 . . ?
H2A1 C2A H2A2 108.5 . . ?
C4A C3A C2A 108.1(12) . . ?
C4A C3A C5A 49.0(8) . . ?
C2A C3A C5A 64.0(9) . . ?
C4A C3A H3A1 110.1 . . ?
C2A C3A H3A1 110.1 . . ?
C5A C3A H3A1 105.8 . . ?
C4A C3A H3A2 110.1 . . ?
C2A C3A H3A2 110.1 . . ?
C5A C3A H3A2 144.9 . . ?
H3A1 C3A H3A2 108.4 . . ?
C3A C4A C5A 94.7(9) . . ?
C3A C4A H4A1 112.8 . . ?
C5A C4A H4A1 112.8 . . ?
C3A C4A H4A2 112.8 . . ?
C5A C4A H4A2 112.8 . . ?
H4A1 C4A H4A2 110.2 . . ?
O1A C5A C4A 108.2(9) . . ?
O1A C5A C2A 49.9(6) . . ?
C4A C5A C2A 79.8(8) . . ?
O1A C5A C3A 89.3(8) . . ?
C4A C5A C3A 36.3(5) . . ?
C2A C5A C3A 46.5(6) . . ?
O1A C5A H5A1 110.1 . . ?
C4A C5A H5A1 110.1 . . ?
C2A C5A H5A1 83.1 . . ?
C3A C5A H5A1 89.2 . . ?
O1A C5A H5A2 110.1 . . ?
C4A C5A H5A2 110.1 . . ?
C2A C5A H5A2 160.0 . . ?
C3A C5A H5A2 146.3 . . ?
H5A1 C5A H5A2 108.4 . . ?
C2B O1B C5B 117.9(6) . . ?
C2B O1B Li1 114.9(4) . . ?
C5B O1B Li1 126.0(4) . . ?
O1B C2B C3B 104.7(8) . . ?
O1B C2B H2B1 110.8 . . ?
C3B C2B H2B1 110.8 . . ?
O1B C2B H2B2 110.8 . . ?
C3B C2B H2B2 110.8 . . ?
H2B1 C2B H2B2 108.9 . . ?
C2B C3B C4B 102.9(7) . . ?
C2B C3B H3B1 111.2 . . ?
C4B C3B H3B1 111.2 . . ?
C2B C3B H3B2 111.2 . . ?
C4B C3B H3B2 111.2 . . ?
H3B1 C3B H3B2 109.1 . . ?
C5B C4B C3B 103.5(6) . . ?
C5B C4B H4B1 111.1 . . ?
C3B C4B H4B1 111.1 . . ?
C5B C4B H4B2 111.1 . . ?
C3B C4B H4B2 111.1 . . ?
H4B1 C4B H4B2 109.0 . . ?
O1B C5B C4B 101.6(7) . . ?
O1B C5B H5B1 111.5 . . ?
C4B C5B H5B1 111.5 . . ?
O1B C5B H5B2 111.5 . . ?
C4B C5B H5B2 111.5 . . ?
H5B1 C5B H5B2 109.3 . . ?
C15 O11 C12 104.4(3) . . ?
C15 O11 Li1 118.9(2) . . ?
C12 O11 Li1 122.7(3) . . ?
O11 C12 C13 105.8(3) . . ?
O11 C12 H12A 110.6 . . ?
C13 C12 H12A 110.6 . . ?
O11 C12 H12B 110.6 . . ?
C13 C12 H12B 110.6 . . ?
H12A C12 H12B 108.7 . . ?
C14 C13 C12 105.1(3) . . ?
C14 C13 H13A 110.7 . . ?
C12 C13 H13A 110.7 . . ?
C14 C13 H13B 110.7 . . ?
C12 C13 H13B 110.7 . . ?
H13A C13 H13B 108.8 . . ?
C13 C14 C15 104.5(3) . . ?
C13 C14 H14A 110.9 . . ?
C15 C14 H14A 110.9 . . ?
C13 C14 H14B 110.9 . . ?
C15 C14 H14B 110.9 . . ?
H14A C14 H14B 108.9 . . ?
O11 C15 C14 106.3(3) . . ?
O11 C15 H15A 110.5 . . ?
C14 C15 H15A 110.5 . . ?
O11 C15 H15B 110.5 . . ?
C14 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
C50 N21 C60 104.4(2) . . ?
C50 N21 Li1 113.0(2) . . ?
C60 N21 Li1 135.8(2) . . ?
C44 N31 C32 116.1(2) . . ?
C44 N31 Li1 117.3(2) . . ?
C32 N31 Li1 126.5(2) . . ?
C37 C32 C33 120.7(3) . . ?
C37 C32 N31 118.9(3) . . ?
C33 C32 N31 120.3(3) . . ?
C34 C33 C32 117.6(3) . . ?
C34 C33 C38 119.5(3) . . ?
C32 C33 C38 122.8(3) . . ?
C35 C34 C33 122.3(4) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C34 C35 C36 119.5(4) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C35 C36 C37 121.4(3) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C36 C37 C32 118.4(3) . . ?
C36 C37 C41 121.8(3) . . ?
C32 C37 C41 119.6(3) . . ?
C33 C38 C39 112.4(3) . . ?
C33 C38 C40 110.8(3) . . ?
C39 C38 C40 110.0(3) . . ?
C33 C38 H38 107.8 . . ?
C39 C38 H38 107.8 . . ?
C40 C38 H38 107.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 C43 110.7(3) . . ?
C37 C41 C42 114.3(3) . . ?
C43 C41 C42 109.6(4) . . ?
C37 C41 H41 107.3 . . ?
C43 C41 H41 107.3 . . ?
C42 C41 H41 107.3 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N31 C44 C45 126.4(3) . . ?
N31 C44 H44 116.8 . . ?
C45 C44 H44 116.8 . . ?
C46 C45 C50 117.8(2) . . ?
C46 C45 C44 116.3(2) . . ?
C50 C45 C44 125.8(2) . . ?
C47 C46 C45 124.2(2) . . ?
C47 C46 H46 117.9 . . ?
C45 C46 H46 117.9 . . ?
C48 C47 C46 117.5(2) . . ?
C48 C47 C51 119.5(3) . . ?
C46 C47 C51 122.9(2) . . ?
C49 C48 C47 120.4(3) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C50 122.2(2) . . ?
C48 C49 C55 132.7(3) . . ?
C50 C49 C55 105.2(2) . . ?
N21 C50 C49 112.9(2) . . ?
N21 C50 C45 129.2(3) . . ?
C49 C50 C45 117.9(2) . . ?
C52 C51 C54 108.1(2) . . ?
C52 C51 C47 110.1(2) . . ?
C54 C51 C47 111.8(2) . . ?
C52 C51 C53 109.5(3) . . ?
C54 C51 C53 108.5(2) . . ?
C47 C51 C53 108.9(2) . . ?
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 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C60 121.4(2) . . ?
C56 C55 C49 133.3(3) . . ?
C60 C55 C49 105.3(2) . . ?
C55 C56 C57 120.4(3) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C58 C57 C56 117.7(3) . . ?
C58 C57 C61 123.1(2) . . ?
C56 C57 C61 119.2(2) . . ?
C57 C58 C59 123.6(2) . . ?
C57 C58 H58 118.2 . . ?
C59 C58 H58 118.2 . . ?
C60 C59 C58 118.0(3) . . ?
C60 C59 C65 122.7(3) . . ?
C58 C59 C65 119.2(2) . . ?
N21 C60 C59 128.9(3) . . ?
N21 C60 C55 112.2(2) . . ?
C59 C60 C55 118.9(3) . . ?
C63 C61 C62 107.9(3) . . ?
C63 C61 C57 109.8(2) . . ?
C62 C61 C57 112.6(2) . . ?
C63 C61 C64 109.1(3) . . ?
C62 C61 C64 107.9(2) . . ?
C57 C61 C64 109.5(2) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N66 C65 C59 122.4(3) . . ?
N66 C65 H65 118.8 . . ?
C59 C65 H65 118.8 . . ?
C65 N66 C67 119.9(3) . . ?
C68 C67 C72 120.6(3) . . ?
C68 C67 N66 120.2(3) . . ?
C72 C67 N66 118.9(3) . . ?
C69 C68 C67 117.8(3) . . ?
C69 C68 C73 120.1(3) . . ?
C67 C68 C73 122.0(3) . . ?
C70 C69 C68 122.0(3) . . ?
C70 C69 H69 119.0 . . ?
C68 C69 H69 119.0 . . ?
C71 C70 C69 119.3(3) . . ?
C71 C70 H70 120.3 . . ?
C69 C70 H70 120.3 . . ?
C70 C71 C72 121.4(3) . . ?
C70 C71 H71 119.3 . . ?
C72 C71 H71 119.3 . . ?
C71 C72 C67 118.5(3) . . ?
C71 C72 C76B 119.8(7) . . ?
C67 C72 C76B 118.4(7) . . ?
C71 C72 C76A 119.3(3) . . ?
C67 C72 C76A 121.3(3) . . ?
C68 C73 C74 112.2(4) . . ?
C68 C73 C75 110.8(3) . . ?
C74 C73 C75 110.0(3) . . ?
C68 C73 H73 107.9 . . ?
C74 C73 H73 107.9 . . ?
C75 C73 H73 107.9 . . ?
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 . . ?
C77A C76A C78A 108.9(5) . . ?
C77A C76A C72 113.6(5) . . ?
C78A C76A C72 110.1(5) . . ?
C77A C76A H76A 108.0 . . ?
C78A C76A H76A 108.0 . . ?
C72 C76A H76A 108.0 . . ?
C76A C77A H77A 109.5 . . ?
C76A C77A H77B 109.5 . . ?
H77A C77A H77B 109.5 . . ?
C76A C77A H77C 109.5 . . ?
H77A C77A H77C 109.5 . . ?
H77B C77A H77C 109.5 . . ?
C76A C78A H78A 109.5 . . ?
C76A C78A H78B 109.5 . . ?
H78A C78A H78B 109.5 . . ?
C76A C78A H78C 109.5 . . ?
H78A C78A H78C 109.5 . . ?
H78B C78A H78C 109.5 . . ?
C72 C76B C78B 119.1(11) . . ?
C72 C76B C77B 107.2(11) . . ?
C78B C76B C77B 109.4(11) . . ?
C72 C76B H76B 106.8 . . ?
C78B C76B H76B 106.8 . . ?
C77B C76B H76B 106.8 . . ?
C76B C77B H77D 109.5 . . ?
C76B C77B H77E 109.5 . . ?
H77D C77B H77E 109.5 . . ?
C76B C77B H77F 109.5 . . ?
H77D C77B H77F 109.5 . . ?
H77E C77B H77F 109.5 . . ?
C76B C78B H78D 109.5 . . ?
C76B C78B H78E 109.5 . . ?
H78D C78B H78E 109.5 . . ?
C76B C78B H78F 109.5 . . ?
H78D C78B H78F 109.5 . . ?
H78E C78B H78F 109.5 . . ?
O101 Li2 O111 104.1(2) . . ?
O101 Li2 N121 128.3(3) . . ?
O111 Li2 N121 103.9(2) . . ?
O101 Li2 N131 111.4(2) . . ?
O111 Li2 N131 112.9(2) . . ?
N121 Li2 N131 96.1(2) . . ?
C105 O101 C102 108.6(2) . . ?
C105 O101 Li2 115.2(2) . . ?
C102 O101 Li2 131.5(3) . . ?
O101 C102 C103 106.5(3) . . ?
O101 C102 H10A 110.4 . . ?
C103 C102 H10A 110.4 . . ?
O101 C102 H10B 110.4 . . ?
C103 C102 H10B 110.4 . . ?
H10A C102 H10B 108.6 . . ?
C104 C103 C102 103.9(3) . . ?
C104 C103 H10C 111.0 . . ?
C102 C103 H10C 111.0 . . ?
C104 C103 H10D 111.0 . . ?
C102 C103 H10D 111.0 . . ?
H10C C103 H10D 109.0 . . ?
C103 C104 C105 103.0(3) . . ?
C103 C104 H10E 111.2 . . ?
C105 C104 H10E 111.2 . . ?
C103 C104 H10F 111.2 . . ?
C105 C104 H10F 111.2 . . ?
H10E C104 H10F 109.1 . . ?
O101 C105 C104 105.5(3) . . ?
O101 C105 H10G 110.6 . . ?
C104 C105 H10G 110.6 . . ?
O101 C105 H10H 110.6 . . ?
C104 C105 H10H 110.6 . . ?
H10G C105 H10H 108.8 . . ?
C112 O111 C115 109.0(2) . . ?
C112 O111 Li2 112.9(2) . . ?
C115 O111 Li2 137.8(2) . . ?
O111 C112 C113 105.4(3) . . ?
O111 C112 H11A 110.7 . . ?
C113 C112 H11A 110.7 . . ?
O111 C112 H11B 110.7 . . ?
C113 C112 H11B 110.7 . . ?
H11A C112 H11B 108.8 . . ?
C114 C113 C112 102.5(3) . . ?
C114 C113 H11C 111.3 . . ?
C112 C113 H11C 111.3 . . ?
C114 C113 H11D 111.3 . . ?
C112 C113 H11D 111.3 . . ?
H11C C113 H11D 109.2 . . ?
C115 C114 C113 102.9(3) . . ?
C115 C114 H11E 111.2 . . ?
C113 C114 H11E 111.2 . . ?
C115 C114 H11F 111.2 . . ?
C113 C114 H11F 111.2 . . ?
H11E C114 H11F 109.1 . . ?
O111 C115 C114 107.0(3) . . ?
O111 C115 H11G 110.3 . . ?
C114 C115 H11G 110.3 . . ?
O111 C115 H11H 110.3 . . ?
C114 C115 H11H 110.3 . . ?
H11G C115 H11H 108.6 . . ?
C150 N121 C160 103.8(2) . . ?
C150 N121 Li2 118.6(2) . . ?
C160 N121 Li2 137.1(2) . . ?
C144 N131 C132 116.2(2) . . ?
C144 N131 Li2 120.7(2) . . ?
C132 N131 Li2 123.0(2) . . ?
C137 C132 C133 121.6(3) . . ?
C137 C132 N131 118.6(3) . . ?
C133 C132 N131 119.6(2) . . ?
C134 C133 C132 117.7(3) . . ?
C134 C133 C138 121.7(3) . . ?
C132 C133 C138 120.5(3) . . ?
C133 C134 C135 121.8(3) . . ?
C133 C134 H134 119.1 . . ?
C135 C134 H134 119.1 . . ?
C136 C135 C134 119.4(3) . . ?
C136 C135 H135 120.3 . . ?
C134 C135 H135 120.3 . . ?
C135 C136 C137 122.1(3) . . ?
C135 C136 H136 119.0 . . ?
C137 C136 H136 119.0 . . ?
C136 C137 C132 117.4(3) . . ?
C136 C137 C141 120.6(3) . . ?
C132 C137 C141 122.0(3) . . ?
C133 C138 C140 112.6(3) . . ?
C133 C138 C139 110.9(3) . . ?
C140 C138 C139 110.5(3) . . ?
C133 C138 H138 107.6 . . ?
C140 C138 H138 107.6 . . ?
C139 C138 H138 107.6 . . ?
C138 C139 H13C 109.5 . . ?
C138 C139 H13D 109.5 . . ?
H13C C139 H13D 109.5 . . ?
C138 C139 H13E 109.5 . . ?
H13C C139 H13E 109.5 . . ?
H13D C139 H13E 109.5 . . ?
C138 C140 H14C 109.5 . . ?
C138 C140 H14D 109.5 . . ?
H14C C140 H14D 109.5 . . ?
C138 C140 H14E 109.5 . . ?
H14C C140 H14E 109.5 . . ?
H14D C140 H14E 109.5 . . ?
C137 C141 C142 113.8(3) . . ?
C137 C141 C143 111.0(3) . . ?
C142 C141 C143 109.4(3) . . ?
C137 C141 H141 107.5 . . ?
C142 C141 H141 107.5 . . ?
C143 C141 H141 107.5 . . ?
C141 C142 H14F 109.5 . . ?
C141 C142 H14G 109.5 . . ?
H14F C142 H14G 109.5 . . ?
C141 C142 H14H 109.5 . . ?
H14F C142 H14H 109.5 . . ?
H14G C142 H14H 109.5 . . ?
C141 C143 H14I 109.5 . . ?
C141 C143 H14J 109.5 . . ?
H14I C143 H14J 109.5 . . ?
C141 C143 H14K 109.5 . . ?
H14I C143 H14K 109.5 . . ?
H14J C143 H14K 109.5 . . ?
N131 C144 C145 126.3(3) . . ?
N131 C144 H144 116.8 . . ?
C145 C144 H144 116.8 . . ?
C146 C145 C150 117.6(3) . . ?
C146 C145 C144 116.5(2) . . ?
C150 C145 C144 125.5(2) . . ?
C147 C146 C145 124.5(3) . . ?
C147 C146 H146 117.8 . . ?
C145 C146 H146 117.8 . . ?
C146 C147 C148 117.3(2) . . ?
C146 C147 C151 122.8(2) . . ?
C148 C147 C151 119.9(3) . . ?
C149 C148 C147 120.3(3) . . ?
C149 C148 H148 119.9 . . ?
C147 C148 H148 119.9 . . ?
C148 C149 C150 122.0(2) . . ?
C148 C149 C155 132.6(3) . . ?
C150 C149 C155 105.4(2) . . ?
N121 C150 C145 128.7(3) . . ?
N121 C150 C149 112.9(2) . . ?
C145 C150 C149 118.4(2) . . ?
C152 C151 C153 108.0(2) . . ?
C152 C151 C147 111.3(2) . . ?
C153 C151 C147 111.2(2) . . ?
C152 C151 C154 108.3(2) . . ?
C153 C151 C154 109.3(3) . . ?
C147 C151 C154 108.6(2) . . ?
C151 C152 H15C 109.5 . . ?
C151 C152 H15D 109.5 . . ?
H15C C152 H15D 109.5 . . ?
C151 C152 H15E 109.5 . . ?
H15C C152 H15E 109.5 . . ?
H15D C152 H15E 109.5 . . ?
C151 C153 H15F 109.5 . . ?
C151 C153 H15G 109.5 . . ?
H15F C153 H15G 109.5 . . ?
C151 C153 H15H 109.5 . . ?
H15F C153 H15H 109.5 . . ?
H15G C153 H15H 109.5 . . ?
C151 C154 H15I 109.5 . . ?
C151 C154 H15J 109.5 . . ?
H15I C154 H15J 109.5 . . ?
C151 C154 H15K 109.5 . . ?
H15I C154 H15K 109.5 . . ?
H15J C154 H15K 109.5 . . ?
C156 C155 C160 121.8(2) . . ?
C156 C155 C149 133.5(3) . . ?
C160 C155 C149 104.7(2) . . ?
C155 C156 C157 120.7(3) . . ?
C155 C156 H156 119.7 . . ?
C157 C156 H156 119.7 . . ?
C158 C157 C156 117.3(3) . . ?
C158 C157 C161 123.0(2) . . ?
C156 C157 C161 119.6(2) . . ?
C157 C158 C159 123.9(2) . . ?
C157 C158 H158 118.0 . . ?
C159 C158 H158 118.0 . . ?
C158 C159 C160 118.2(2) . . ?
C158 C159 C165 120.4(2) . . ?
C160 C159 C165 121.4(3) . . ?
N121 C160 C159 128.8(3) . . ?
N121 C160 C155 113.1(2) . . ?
C159 C160 C155 118.1(2) . . ?
C163 C161 C162 109.2(3) . . ?
C163 C161 C164 107.6(3) . . ?
C162 C161 C164 107.7(3) . . ?
C163 C161 C157 109.8(3) . . ?
C162 C161 C157 110.0(2) . . ?
C164 C161 C157 112.4(2) . . ?
C161 C162 H16A 109.5 . . ?
C161 C162 H16B 109.5 . . ?
H16A C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C161 C163 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
H16D C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16D C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C161 C164 H16G 109.5 . . ?
C161 C164 H16H 109.5 . . ?
H16G C164 H16H 109.5 . . ?
C161 C164 H16I 109.5 . . ?
H16G C164 H16I 109.5 . . ?
H16H C164 H16I 109.5 . . ?
N166 C165 C159 121.4(3) . . ?
N166 C165 H165 119.3 . . ?
C159 C165 H165 119.3 . . ?
C165 N166 C167 119.8(3) . . ?
C172 C167 C168 121.9(3) . . ?
C172 C167 N166 117.7(3) . . ?
C168 C167 N166 120.0(3) . . ?
C169 C168 C167 117.8(3) . . ?
C169 C168 C173 121.3(3) . . ?
C167 C168 C173 120.9(3) . . ?
C170 C169 C168 120.9(4) . . ?
C170 C169 H169 119.5 . . ?
C168 C169 H169 119.5 . . ?
C171 C170 C169 121.3(3) . . ?
C171 C170 H170 119.4 . . ?
C169 C170 H170 119.4 . . ?
C170 C171 C172 120.5(3) . . ?
C170 C171 H171 119.7 . . ?
C172 C171 H171 119.7 . . ?
C171 C172 C167 117.5(3) . . ?
C171 C172 C176 121.8(3) . . ?
C167 C172 C176 120.7(3) . . ?
C174 C173 C175 110.2(3) . . ?
C174 C173 C168 110.0(3) . . ?
C175 C173 C168 114.8(3) . . ?
C174 C173 H173 107.2 . . ?
C175 C173 H173 107.2 . . ?
C168 C173 H173 107.2 . . ?
C173 C174 H17A 109.5 . . ?
C173 C174 H17B 109.5 . . ?
H17A C174 H17B 109.5 . . ?
C173 C174 H17C 109.5 . . ?
H17A C174 H17C 109.5 . . ?
H17B C174 H17C 109.5 . . ?
C173 C175 H17D 109.5 . . ?
C173 C175 H17E 109.5 . . ?
H17D C175 H17E 109.5 . . ?
C173 C175 H17F 109.5 . . ?
H17D C175 H17F 109.5 . . ?
H17E C175 H17F 109.5 . . ?
C178 C176 C177 108.9(4) . . ?
C178 C176 C172 110.9(3) . . ?
C177 C176 C172 113.2(3) . . ?
C178 C176 H176 107.9 . . ?
C177 C176 H176 107.9 . . ?
C172 C176 H176 107.9 . . ?
C176 C177 H17G 109.5 . . ?
C176 C177 H17H 109.5 . . ?
H17G C177 H17H 109.5 . . ?
C176 C177 H17I 109.5 . . ?
H17G C177 H17I 109.5 . . ?
H17H C177 H17I 109.5 . . ?
C176 C178 H17J 109.5 . . ?
C176 C178 H17K 109.5 . . ?
H17J C178 H17K 109.5 . . ?
C176 C178 H17L 109.5 . . ?
H17J C178 H17L 109.5 . . ?
H17K C178 H17L 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
C5A O1A C2A C3A -38.1(12) . . . . ?
Li1 O1A C2A C3A -179.7(7) . . . . ?
Li1 O1A C2A C5A -141.6(8) . . . . ?
O1A C2A C3A C4A 6.9(17) . . . . ?
C5A C2A C3A C4A -22.0(12) . . . . ?
O1A C2A C3A C5A 28.9(9) . . . . ?
C2A C3A C4A C5A 26.5(14) . . . . ?
C2A O1A C5A C4A 58.6(11) . . . . ?
Li1 O1A C5A C4A -163.3(5) . . . . ?
Li1 O1A C5A C2A 138.2(10) . . . . ?
C2A O1A C5A C3A 27.1(9) . . . . ?
Li1 O1A C5A C3A 165.3(6) . . . . ?
C3A C4A C5A O1A -61.9(14) . . . . ?
C3A C4A C5A C2A -20.3(11) . . . . ?
C3A C2A C5A O1A 141.0(12) . . . . ?
O1A C2A C5A C4A -124.6(11) . . . . ?
C3A C2A C5A C4A 16.5(9) . . . . ?
O1A C2A C5A C3A -141.0(12) . . . . ?
C5B O1B C2B C3B -3.0(11) . . . . ?
Li1 O1B C2B C3B 165.6(6) . . . . ?
O1B C2B C3B C4B 19.7(9) . . . . ?
C2B C3B C4B C5B -30.2(9) . . . . ?
C2B O1B C5B C4B -17.1(10) . . . . ?
Li1 O1B C5B C4B 175.8(4) . . . . ?
C3B C4B C5B O1B 27.1(8) . . . . ?
C15 O11 C12 C13 -34.2(3) . . . . ?
Li1 O11 C12 C13 105.1(3) . . . . ?
O11 C12 C13 C14 17.7(4) . . . . ?
C12 C13 C14 C15 4.9(4) . . . . ?
C12 O11 C15 C14 37.9(3) . . . . ?
Li1 O11 C15 C14 -103.3(3) . . . . ?
C13 C14 C15 O11 -26.1(4) . . . . ?
C44 N31 C32 C37 -116.3(3) . . . . ?
Li1 N31 C32 C37 60.9(4) . . . . ?
C44 N31 C32 C33 66.0(3) . . . . ?
Li1 N31 C32 C33 -116.8(3) . . . . ?
C37 C32 C33 C34 1.4(4) . . . . ?
N31 C32 C33 C34 179.1(3) . . . . ?
C37 C32 C33 C38 -176.7(3) . . . . ?
N31 C32 C33 C38 0.9(4) . . . . ?
C32 C33 C34 C35 -0.3(5) . . . . ?
C38 C33 C34 C35 177.9(3) . . . . ?
C33 C34 C35 C36 -0.6(6) . . . . ?
C34 C35 C36 C37 0.5(6) . . . . ?
C35 C36 C37 C32 0.6(5) . . . . ?
C35 C36 C37 C41 176.3(3) . . . . ?
C33 C32 C37 C36 -1.5(4) . . . . ?
N31 C32 C37 C36 -179.2(3) . . . . ?
C33 C32 C37 C41 -177.4(3) . . . . ?
N31 C32 C37 C41 4.9(4) . . . . ?
C34 C33 C38 C39 68.4(4) . . . . ?
C32 C33 C38 C39 -113.5(3) . . . . ?
C34 C33 C38 C40 -55.2(4) . . . . ?
C32 C33 C38 C40 122.9(3) . . . . ?
C36 C37 C41 C43 -87.9(4) . . . . ?
C32 C37 C41 C43 87.8(4) . . . . ?
C36 C37 C41 C42 36.4(5) . . . . ?
C32 C37 C41 C42 -147.9(4) . . . . ?
C32 N31 C44 C45 -173.5(3) . . . . ?
Li1 N31 C44 C45 9.0(4) . . . . ?
N31 C44 C45 C46 -173.1(3) . . . . ?
N31 C44 C45 C50 10.1(5) . . . . ?
C50 C45 C46 C47 -1.1(4) . . . . ?
C44 C45 C46 C47 -178.1(3) . . . . ?
C45 C46 C47 C48 -0.4(4) . . . . ?
C45 C46 C47 C51 177.1(3) . . . . ?
C46 C47 C48 C49 1.1(4) . . . . ?
C51 C47 C48 C49 -176.5(3) . . . . ?
C47 C48 C49 C50 -0.4(4) . . . . ?
C47 C48 C49 C55 179.0(3) . . . . ?
C60 N21 C50 C49 0.0(3) . . . . ?
Li1 N21 C50 C49 156.1(3) . . . . ?
C60 N21 C50 C45 179.5(3) . . . . ?
Li1 N21 C50 C45 -24.4(4) . . . . ?
C48 C49 C50 N21 178.5(2) . . . . ?
C55 C49 C50 N21 -1.0(3) . . . . ?
C48 C49 C50 C45 -1.1(4) . . . . ?
C55 C49 C50 C45 179.4(2) . . . . ?
C46 C45 C50 N21 -177.7(3) . . . . ?
C44 C45 C50 N21 -1.0(5) . . . . ?
C46 C45 C50 C49 1.7(4) . . . . ?
C44 C45 C50 C49 178.5(3) . . . . ?
C48 C47 C51 C52 -58.5(3) . . . . ?
C46 C47 C51 C52 124.1(3) . . . . ?
C48 C47 C51 C54 -178.6(3) . . . . ?
C46 C47 C51 C54 4.0(4) . . . . ?
C48 C47 C51 C53 61.6(3) . . . . ?
C46 C47 C51 C53 -115.8(3) . . . . ?
C48 C49 C55 C56 3.7(5) . . . . ?
C50 C49 C55 C56 -176.9(3) . . . . ?
C48 C49 C55 C60 -177.8(3) . . . . ?
C50 C49 C55 C60 1.6(3) . . . . ?
C60 C55 C56 C57 -0.5(4) . . . . ?
C49 C55 C56 C57 177.8(3) . . . . ?
C55 C56 C57 C58 1.7(4) . . . . ?
C55 C56 C57 C61 -179.5(3) . . . . ?
C56 C57 C58 C59 -0.9(4) . . . . ?
C61 C57 C58 C59 -179.7(3) . . . . ?
C57 C58 C59 C60 -1.1(4) . . . . ?
C57 C58 C59 C65 175.4(3) . . . . ?
C50 N21 C60 C59 179.5(3) . . . . ?
Li1 N21 C60 C59 31.8(5) . . . . ?
C50 N21 C60 C55 1.1(3) . . . . ?
Li1 N21 C60 C55 -146.5(3) . . . . ?
C58 C59 C60 N21 -176.0(3) . . . . ?
C65 C59 C60 N21 7.6(4) . . . . ?
C58 C59 C60 C55 2.3(4) . . . . ?
C65 C59 C60 C55 -174.1(2) . . . . ?
C56 C55 C60 N21 177.0(2) . . . . ?
C49 C55 C60 N21 -1.8(3) . . . . ?
C56 C55 C60 C59 -1.6(4) . . . . ?
C49 C55 C60 C59 179.7(2) . . . . ?
C58 C57 C61 C63 -122.3(3) . . . . ?
C56 C57 C61 C63 58.9(4) . . . . ?
C58 C57 C61 C62 -2.1(4) . . . . ?
C56 C57 C61 C62 179.1(3) . . . . ?
C58 C57 C61 C64 117.9(3) . . . . ?
C56 C57 C61 C64 -60.8(3) . . . . ?
C60 C59 C65 N66 -176.3(3) . . . . ?
C58 C59 C65 N66 7.3(4) . . . . ?
C59 C65 N66 C67 -172.7(3) . . . . ?
C65 N66 C67 C68 75.8(4) . . . . ?
C65 N66 C67 C72 -110.8(3) . . . . ?
C72 C67 C68 C69 7.1(5) . . . . ?
N66 C67 C68 C69 -179.7(3) . . . . ?
C72 C67 C68 C73 -169.4(3) . . . . ?
N66 C67 C68 C73 3.8(4) . . . . ?
C67 C68 C69 C70 -3.1(5) . . . . ?
C73 C68 C69 C70 173.5(3) . . . . ?
C68 C69 C70 C71 -1.8(5) . . . . ?
C69 C70 C71 C72 2.8(5) . . . . ?
C70 C71 C72 C67 1.2(5) . . . . ?
C70 C71 C72 C76B 160.5(7) . . . . ?
C70 C71 C72 C76A -168.1(4) . . . . ?
C68 C67 C72 C71 -6.2(5) . . . . ?
N66 C67 C72 C71 -179.5(3) . . . . ?
C68 C67 C72 C76B -165.8(7) . . . . ?
N66 C67 C72 C76B 20.9(8) . . . . ?
C68 C67 C72 C76A 162.8(3) . . . . ?
N66 C67 C72 C76A -10.4(5) . . . . ?
C69 C68 C73 C74 77.5(4) . . . . ?
C67 C68 C73 C74 -106.2(4) . . . . ?
C69 C68 C73 C75 -45.9(5) . . . . ?
C67 C68 C73 C75 130.5(3) . . . . ?
C71 C72 C76A C77A 49.4(6) . . . . ?
C67 C72 C76A C77A -119.5(5) . . . . ?
C71 C72 C76A C78A -73.0(5) . . . . ?
C67 C72 C76A C78A 118.1(5) . . . . ?
C71 C72 C76B C78B -72.9(13) . . . . ?
C67 C72 C76B C78B 86.4(13) . . . . ?
C71 C72 C76B C77B 51.9(12) . . . . ?
C67 C72 C76B C77B -148.8(9) . . . . ?
C105 O101 C102 C103 -1.8(4) . . . . ?
Li2 O101 C102 C103 -155.8(3) . . . . ?
O101 C102 C103 C104 22.7(5) . . . . ?
C102 C103 C104 C105 -34.1(5) . . . . ?
C102 O101 C105 C104 -19.9(4) . . . . ?
Li2 O101 C105 C104 138.8(3) . . . . ?
C103 C104 C105 O101 33.6(4) . . . . ?
C115 O111 C112 C113 18.9(4) . . . . ?
Li2 O111 C112 C113 -156.3(3) . . . . ?
O111 C112 C113 C114 -33.8(4) . . . . ?
C112 C113 C114 C115 35.1(4) . . . . ?
C112 O111 C115 C114 3.7(4) . . . . ?
Li2 O111 C115 C114 177.1(3) . . . . ?
C113 C114 C115 O111 -24.7(4) . . . . ?
C144 N131 C132 C137 -83.4(3) . . . . ?
Li2 N131 C132 C137 100.7(3) . . . . ?
C144 N131 C132 C133 100.3(3) . . . . ?
Li2 N131 C132 C133 -75.6(3) . . . . ?
C137 C132 C133 C134 1.0(4) . . . . ?
N131 C132 C133 C134 177.2(3) . . . . ?
C137 C132 C133 C138 179.2(3) . . . . ?
N131 C132 C133 C138 -4.5(4) . . . . ?
C132 C133 C134 C135 -1.0(4) . . . . ?
C138 C133 C134 C135 -179.2(3) . . . . ?
C133 C134 C135 C136 0.3(5) . . . . ?
C134 C135 C136 C137 0.6(5) . . . . ?
C135 C136 C137 C132 -0.6(4) . . . . ?
C135 C136 C137 C141 179.1(3) . . . . ?
C133 C132 C137 C136 -0.2(4) . . . . ?
N131 C132 C137 C136 -176.5(2) . . . . ?
C133 C132 C137 C141 -179.8(3) . . . . ?
N131 C132 C137 C141 3.9(4) . . . . ?
C134 C133 C138 C140 -36.4(4) . . . . ?
C132 C133 C138 C140 145.4(3) . . . . ?
C134 C133 C138 C139 87.9(4) . . . . ?
C132 C133 C138 C139 -90.2(3) . . . . ?
C136 C137 C141 C142 36.8(4) . . . . ?
C132 C137 C141 C142 -143.6(3) . . . . ?
C136 C137 C141 C143 -87.1(3) . . . . ?
C132 C137 C141 C143 92.5(3) . . . . ?
C132 N131 C144 C145 171.1(3) . . . . ?
Li2 N131 C144 C145 -12.9(4) . . . . ?
N131 C144 C145 C146 -176.5(3) . . . . ?
N131 C144 C145 C150 -3.6(5) . . . . ?
C150 C145 C146 C147 0.2(4) . . . . ?
C144 C145 C146 C147 173.7(3) . . . . ?
C145 C146 C147 C148 -1.3(4) . . . . ?
C145 C146 C147 C151 179.0(3) . . . . ?
C146 C147 C148 C149 1.0(4) . . . . ?
C151 C147 C148 C149 -179.3(3) . . . . ?
C147 C148 C149 C150 0.4(4) . . . . ?
C147 C148 C149 C155 -178.3(3) . . . . ?
C160 N121 C150 C145 -178.4(3) . . . . ?
Li2 N121 C150 C145 8.0(4) . . . . ?
C160 N121 C150 C149 0.2(3) . . . . ?
Li2 N121 C150 C149 -173.4(2) . . . . ?
C146 C145 C150 N121 179.6(3) . . . . ?
C144 C145 C150 N121 6.8(5) . . . . ?
C146 C145 C150 C149 1.1(4) . . . . ?
C144 C145 C150 C149 -171.7(3) . . . . ?
C148 C149 C150 N121 179.8(2) . . . . ?
C155 C149 C150 N121 -1.2(3) . . . . ?
C148 C149 C150 C145 -1.4(4) . . . . ?
C155 C149 C150 C145 177.5(2) . . . . ?
C146 C147 C151 C152 17.0(4) . . . . ?
C148 C147 C151 C152 -162.7(3) . . . . ?
C146 C147 C151 C153 137.5(3) . . . . ?
C148 C147 C151 C153 -42.3(4) . . . . ?
C146 C147 C151 C154 -102.1(3) . . . . ?
C148 C147 C151 C154 78.1(3) . . . . ?
C148 C149 C155 C156 0.6(5) . . . . ?
C150 C149 C155 C156 -178.2(3) . . . . ?
C148 C149 C155 C160 -179.5(3) . . . . ?
C150 C149 C155 C160 1.6(3) . . . . ?
C160 C155 C156 C157 -0.1(4) . . . . ?
C149 C155 C156 C157 179.7(3) . . . . ?
C155 C156 C157 C158 1.5(4) . . . . ?
C155 C156 C157 C161 179.0(3) . . . . ?
C156 C157 C158 C159 -1.2(4) . . . . ?
C161 C157 C158 C159 -178.6(3) . . . . ?
C157 C158 C159 C160 -0.5(4) . . . . ?
C157 C158 C159 C165 178.2(3) . . . . ?
C150 N121 C160 C159 -179.4(3) . . . . ?
Li2 N121 C160 C159 -7.6(5) . . . . ?
C150 N121 C160 C155 0.9(3) . . . . ?
Li2 N121 C160 C155 172.7(3) . . . . ?
C158 C159 C160 N121 -177.9(3) . . . . ?
C165 C159 C160 N121 3.4(4) . . . . ?
C158 C159 C160 C155 1.8(4) . . . . ?
C165 C159 C160 C155 -176.9(2) . . . . ?
C156 C155 C160 N121 178.2(2) . . . . ?
C149 C155 C160 N121 -1.7(3) . . . . ?
C156 C155 C160 C159 -1.5(4) . . . . ?
C149 C155 C160 C159 178.6(2) . . . . ?
C158 C157 C161 C163 114.6(3) . . . . ?
C156 C157 C161 C163 -62.8(4) . . . . ?
C158 C157 C161 C162 -125.2(3) . . . . ?
C156 C157 C161 C162 57.4(4) . . . . ?
C158 C157 C161 C164 -5.2(4) . . . . ?
C156 C157 C161 C164 177.5(3) . . . . ?
C158 C159 C165 N166 -2.3(4) . . . . ?
C160 C159 C165 N166 176.3(3) . . . . ?
C159 C165 N166 C167 179.7(3) . . . . ?
C165 N166 C167 C172 -96.4(3) . . . . ?
C165 N166 C167 C168 90.7(4) . . . . ?
C172 C167 C168 C169 2.0(5) . . . . ?
N166 C167 C168 C169 174.6(3) . . . . ?
C172 C167 C168 C173 -175.4(3) . . . . ?
N166 C167 C168 C173 -2.7(4) . . . . ?
C167 C168 C169 C170 -0.2(5) . . . . ?
C173 C168 C169 C170 177.1(3) . . . . ?
C168 C169 C170 C171 -1.0(5) . . . . ?
C169 C170 C171 C172 0.5(5) . . . . ?
C170 C171 C172 C167 1.1(5) . . . . ?
C170 C171 C172 C176 -177.9(3) . . . . ?
C168 C167 C172 C171 -2.4(5) . . . . ?
N166 C167 C172 C171 -175.2(3) . . . . ?
C168 C167 C172 C176 176.6(3) . . . . ?
N166 C167 C172 C176 3.8(4) . . . . ?
C169 C168 C173 C174 -103.8(4) . . . . ?
C167 C168 C173 C174 73.4(4) . . . . ?
C169 C168 C173 C175 21.1(5) . . . . ?
C167 C168 C173 C175 -161.7(3) . . . . ?
C171 C172 C176 C178 -95.5(4) . . . . ?
C167 C172 C176 C178 85.5(4) . . . . ?
C171 C172 C176 C177 27.3(5) . . . . ?
C167 C172 C176 C177 -151.7(4) . . . . ?

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

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


