#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:46:37 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266060 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/68/7706810.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7706810
loop_
_publ_author_name
'Weiß, Sebastian'
'Widemann, Max'
'Eichele, Klaus'
'Schubert, Hartmut'
'Wesemann, Lars'
_publ_section_title
;
 Low valent lead and tin hydrides in reactions with heteroallenes.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4952
_journal_page_last               4958
_journal_paper_doi               10.1039/d1dt00542a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C43 H64 N2 Pb'
_chemical_formula_weight         816.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2021-03-08 deposited with the CCDC.	2021-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                108.6230(10)
_cell_angle_beta                 94.426(2)
_cell_angle_gamma                112.0080(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6529(3)
_cell_length_b                   14.1442(4)
_cell_length_c                   15.6309(4)
_cell_measurement_reflns_used    9764
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.12
_cell_measurement_theta_min      2.59
_cell_volume                     2016.66(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    mercury
_computing_publication_material  Platon,Wingx,Shelxle
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            49601
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.229
_diffrn_reflns_theta_min         3.027
_exptl_absorpt_coefficient_mu    4.212
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6744
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       prism
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.065
_refine_diff_density_min         -3.753
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         11602
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0234P)²+3.5926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9991
_reflns_number_total             11602
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00542a2.cif
_cod_data_source_block           sw66_0m
_cod_depositor_comments
'Adding full bibliography for 7706807--7706812.cif.'
_cod_database_code               7706810
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.39371(2) 1.01426(2) 0.31410(2) 0.02733(4) Uani 1 1 d . . . . .
N1 N 0.4235(2) 0.8810(2) 0.19430(18) 0.0253(5) Uani 1 1 d . . . . .
C2 C 0.4201(3) 0.7723(2) 0.1786(2) 0.0259(6) Uani 1 1 d . . . . .
H2 H 0.320890 0.720605 0.169102 0.031 Uiso 1 1 calc R U . . .
C3 C 0.5009(3) 0.7742(2) 0.2648(2) 0.0287(5) Uani 1 1 d . . . . .
H3A H 0.497739 0.700987 0.253364 0.043 Uiso 1 1 calc R U . . .
H3B H 0.597689 0.827937 0.278891 0.043 Uiso 1 1 calc R U . . .
H3C H 0.459011 0.794910 0.317342 0.043 Uiso 1 1 calc R U . . .
C4 C 0.4703(5) 0.7260(4) 0.0929(3) 0.0596(13) Uani 1 1 d . . . . .
H4A H 0.465061 0.653415 0.086966 0.089 Uiso 1 1 calc R U . . .
H4B H 0.411494 0.718995 0.037796 0.089 Uiso 1 1 calc R U . . .
H4C H 0.566700 0.775764 0.098840 0.089 Uiso 1 1 calc R U . . .
C5 C 0.5227(10) 0.9450(8) 0.1663(6) 0.0176(13) Uani 0.577(8) 1 d . . P A 1
H5 H 0.578905 0.920252 0.128902 0.021 Uiso 0.577(8) 1 calc R U P A 1
N2 N 0.5353(7) 1.0465(6) 0.1958(5) 0.0223(12) Uani 0.577(8) 1 d . . P A 1
C91 C 0.6611(5) 1.1300(4) 0.1852(4) 0.0255(13) Uani 0.577(8) 1 d . . P A 1
H91 H 0.726194 1.095410 0.166683 0.031 Uiso 0.577(8) 1 calc R U P A 1
C92 C 0.6286(6) 1.1697(4) 0.1116(4) 0.0264(12) Uani 0.577(8) 1 d . . P A 1
H92A H 0.714466 1.224632 0.106892 0.040 Uiso 0.577(8) 1 calc R U P A 1
H92B H 0.586565 1.107347 0.051999 0.040 Uiso 0.577(8) 1 calc R U P A 1
H92C H 0.563549 1.202891 0.127814 0.040 Uiso 0.577(8) 1 calc R U P A 1
C90 C 0.7300(7) 1.2221(5) 0.2782(5) 0.0287(5) Uani 0.577(8) 1 d . . P A 1
H90A H 0.813793 1.278680 0.272988 0.043 Uiso 0.577(8) 1 calc R U P A 1
H90B H 0.665727 1.254440 0.299374 0.043 Uiso 0.577(8) 1 calc R U P A 1
H90C H 0.755443 1.193335 0.322765 0.043 Uiso 0.577(8) 1 calc R U P A 1
C100 C 0.7326(9) 1.2360(7) 0.3099(6) 0.0287(5) Uani 0.423(8) 1 d D . P A 2
H10A H 0.800527 1.304018 0.307145 0.043 Uiso 0.423(8) 1 calc R U P A 2
H10B H 0.690229 1.254171 0.362744 0.043 Uiso 0.423(8) 1 calc R U P A 2
H10C H 0.779363 1.190261 0.317271 0.043 Uiso 0.423(8) 1 calc R U P A 2
C500 C 0.5168(16) 0.9732(11) 0.1852(10) 0.0176(13) Uani 0.423(8) 1 d . . P A 2
H500 H 0.584134 0.966485 0.150193 0.021 Uiso 0.423(8) 1 calc R U P A 2
N200 N 0.5169(9) 1.0707(7) 0.2231(7) 0.0203(16) Uani 0.423(8) 1 d . . P A 2
C101 C 0.6199(6) 1.1731(5) 0.2205(5) 0.0227(17) Uani 0.423(8) 1 d D . P A 2
H101 H 0.570652 1.220139 0.217320 0.027 Uiso 0.423(8) 1 calc R U P A 2
C102 C 0.6848(10) 1.1566(7) 0.1370(6) 0.034(2) Uani 0.423(8) 1 d D . P A 2
H10D H 0.752104 1.228023 0.139934 0.051 Uiso 0.423(8) 1 calc R U P A 2
H10E H 0.732103 1.109004 0.136954 0.051 Uiso 0.423(8) 1 calc R U P A 2
H10F H 0.612043 1.121974 0.080201 0.051 Uiso 0.423(8) 1 calc R U P A 2
C10 C 0.1734(2) 0.99566(19) 0.26059(17) 0.0155(4) Uani 1 1 d . . . . .
C11 C 0.0598(2) 0.90334(19) 0.26008(16) 0.0145(4) Uani 1 1 d . . . . .
C12 C -0.0730(2) 0.9013(2) 0.25429(17) 0.0174(5) Uani 1 1 d . . . . .
H12 H -0.149231 0.837969 0.252973 0.021 Uiso 1 1 calc R U . . .
C13 C -0.0942(3) 0.9909(2) 0.25047(19) 0.0212(5) Uani 1 1 d . . . . .
H13 H -0.184413 0.989281 0.247203 0.025 Uiso 1 1 calc R U . . .
C14 C 0.0170(3) 1.0830(2) 0.25143(18) 0.0183(5) Uani 1 1 d . . . . .
H14 H 0.002536 1.144409 0.248821 0.022 Uiso 1 1 calc R U . . .
C15 C 0.1505(2) 1.08581(19) 0.25625(16) 0.0151(4) Uani 1 1 d . . . . .
C16 C 0.2669(2) 1.18660(19) 0.25496(17) 0.0160(5) Uani 1 1 d . . . . .
C17 C 0.3571(3) 1.27030(19) 0.33841(18) 0.0187(5) Uani 1 1 d . . . . .
C18 C 0.4587(3) 1.3652(2) 0.33452(19) 0.0213(5) Uani 1 1 d . . . . .
H18 H 0.519923 1.421346 0.390547 0.026 Uiso 1 1 calc R U . . .
C19 C 0.4736(3) 1.3806(2) 0.25178(19) 0.0190(5) Uani 1 1 d . . . . .
C20 C 0.3846(3) 1.2964(2) 0.17040(18) 0.0189(5) Uani 1 1 d . . . . .
H20 H 0.394342 1.304850 0.113032 0.023 Uiso 1 1 calc R U . . .
C21 C 0.2812(2) 1.19994(19) 0.17052(17) 0.0164(5) Uani 1 1 d . . . . .
C22 C 0.1843(3) 1.1114(2) 0.07946(19) 0.0238(5) Uani 1 1 d . . . . .
H22 H 0.095599 1.069368 0.094254 0.029 Uiso 1 1 calc R U . . .
C23 C 0.1484(4) 1.1580(3) 0.0112(2) 0.0455(9) Uani 1 1 d . . . . .
H23A H 0.086160 1.097534 -0.045724 0.068 Uiso 1 1 calc R U . . .
H23B H 0.102211 1.204893 0.038459 0.068 Uiso 1 1 calc R U . . .
H23C H 0.233691 1.201756 -0.003388 0.068 Uiso 1 1 calc R U . . .
C24 C 0.2455(4) 1.0299(3) 0.0359(3) 0.0461(9) Uani 1 1 d . . . . .
H24A H 0.267923 1.000741 0.081077 0.069 Uiso 1 1 calc R U . . .
H24B H 0.177519 0.969145 -0.018725 0.069 Uiso 1 1 calc R U . . .
H24C H 0.330142 1.067618 0.017328 0.069 Uiso 1 1 calc R U . . .
C25 C 0.5828(3) 1.4883(2) 0.2531(2) 0.0240(6) Uani 1 1 d . . . . .
H25 H 0.578027 1.549251 0.305148 0.029 Uiso 1 1 calc R U . . .
C26 C 0.5585(3) 1.5094(2) 0.1651(2) 0.0315(7) Uani 1 1 d . . . . .
H26A H 0.632072 1.579568 0.170607 0.047 Uiso 1 1 calc R U . . .
H26B H 0.559413 1.449730 0.112066 0.047 Uiso 1 1 calc R U . . .
H26C H 0.468160 1.512331 0.156046 0.047 Uiso 1 1 calc R U . . .
C27 C 0.7290(3) 1.4943(3) 0.2740(3) 0.0394(8) Uani 1 1 d . . . . .
H27A H 0.742968 1.480508 0.330838 0.059 Uiso 1 1 calc R U . . .
H27B H 0.739671 1.438537 0.222359 0.059 Uiso 1 1 calc R U . . .
H27C H 0.798043 1.567538 0.282246 0.059 Uiso 1 1 calc R U . . .
C28 C 0.3362(3) 1.2653(2) 0.43212(19) 0.0250(6) Uani 1 1 d . . . . .
H28 H 0.276193 1.187090 0.422127 0.030 Uiso 1 1 calc R U . . .
C29 C 0.4720(3) 1.3023(3) 0.5008(2) 0.0337(7) Uani 1 1 d . . . . .
H29A H 0.451516 1.297105 0.559589 0.050 Uiso 1 1 calc R U . . .
H29B H 0.518221 1.254709 0.475261 0.050 Uiso 1 1 calc R U . . .
H29C H 0.533173 1.378628 0.511310 0.050 Uiso 1 1 calc R U . . .
C30 C 0.2587(3) 1.3347(2) 0.4726(2) 0.0306(6) Uani 1 1 d . . . . .
H30A H 0.244905 1.331708 0.533169 0.046 Uiso 1 1 calc R U . . .
H30B H 0.313251 1.411152 0.479975 0.046 Uiso 1 1 calc R U . . .
H30C H 0.168207 1.305661 0.430771 0.046 Uiso 1 1 calc R U . . .
C31 C 0.0788(2) 0.80610(19) 0.26788(18) 0.0157(5) Uani 1 1 d . . . . .
C32 C 0.0455(3) 0.7111(2) 0.18778(18) 0.0179(5) Uani 1 1 d . . . . .
C33 C -0.0050(3) 0.7057(2) 0.09168(18) 0.0207(5) Uani 1 1 d . . . . .
H33 H -0.014536 0.775615 0.100101 0.025 Uiso 1 1 calc R U . . .
C34 C 0.0990(3) 0.6998(3) 0.0308(2) 0.0363(7) Uani 1 1 d . . . . .
H34A H 0.062370 0.696507 -0.030103 0.054 Uiso 1 1 calc R U . . .
H34B H 0.187155 0.765409 0.059909 0.054 Uiso 1 1 calc R U . . .
H34C H 0.114465 0.633858 0.023348 0.054 Uiso 1 1 calc R U . . .
C35 C -0.1479(3) 0.6110(3) 0.0431(2) 0.0386(8) Uani 1 1 d . . . . .
H35A H -0.213377 0.616086 0.083143 0.058 Uiso 1 1 calc R U . . .
H35B H -0.180756 0.615555 -0.015205 0.058 Uiso 1 1 calc R U . . .
H35C H -0.141324 0.540732 0.030011 0.058 Uiso 1 1 calc R U . . .
C36 C 0.0555(3) 0.6195(2) 0.19775(19) 0.0218(5) Uani 1 1 d . . . . .
H36 H 0.033510 0.555907 0.143819 0.026 Uiso 1 1 calc R U . . .
C37 C 0.0964(3) 0.6179(2) 0.2832(2) 0.0233(5) Uani 1 1 d . . . . .
C38 C 0.1322(3) 0.7128(2) 0.3610(2) 0.0228(5) Uani 1 1 d . . . . .
H38 H 0.163859 0.713812 0.419930 0.027 Uiso 1 1 calc R U . . .
C39 C 0.1231(3) 0.8072(2) 0.35539(18) 0.0188(5) Uani 1 1 d . . . . .
C40 C 0.1450(3) 0.9030(2) 0.44418(19) 0.0251(6) Uani 1 1 d . . . . .
H40 H 0.157517 0.968414 0.428024 0.030 Uiso 1 1 calc R U . . .
C41 C 0.2737(4) 0.9346(3) 0.5175(2) 0.0426(9) Uani 1 1 d . . . . .
H41A H 0.282429 0.996284 0.572756 0.064 Uiso 1 1 calc R U . . .
H41B H 0.263707 0.871390 0.534176 0.064 Uiso 1 1 calc R U . . .
H41C H 0.356849 0.956322 0.492418 0.064 Uiso 1 1 calc R U . . .
C42 C 0.0150(4) 0.8735(3) 0.4840(2) 0.0358(7) Uani 1 1 d . . . . .
H42A H 0.028676 0.934843 0.541085 0.054 Uiso 1 1 calc R U . . .
H42B H -0.065217 0.859423 0.438739 0.054 Uiso 1 1 calc R U . . .
H42C H -0.001506 0.807464 0.497731 0.054 Uiso 1 1 calc R U . . .
C43 C 0.0947(3) 0.5112(2) 0.2883(2) 0.0243(7) Uani 0.919(6) 1 d . . P B 1
H43 H 0.009490 0.449000 0.243302 0.029 Uiso 0.919(6) 1 calc R U P B 1
C45 C 0.2201(4) 0.4944(3) 0.2573(3) 0.0360(9) Uani 0.919(6) 1 d . . P B 1
H45A H 0.223140 0.498653 0.196136 0.054 Uiso 0.919(6) 1 calc R U P B 1
H45B H 0.305519 0.551749 0.302013 0.054 Uiso 0.919(6) 1 calc R U P B 1
H45C H 0.212110 0.421900 0.254070 0.054 Uiso 0.919(6) 1 calc R U P B 1
C430 C 0.177(4) 0.551(3) 0.316(2) 0.0251(6) Uani 0.081(6) 1 d . . P B 2
H430 H 0.278229 0.595843 0.344536 0.030 Uiso 0.081(6) 1 calc R U P B 2
C450 C 0.145(5) 0.453(4) 0.233(3) 0.0386(8) Uani 0.081(6) 1 d . . P B 2
H45D H 0.196736 0.474876 0.188248 0.058 Uiso 0.081(6) 1 calc R U P B 2
H45E H 0.172304 0.401357 0.250081 0.058 Uiso 0.081(6) 1 calc R U P B 2
H45F H 0.045298 0.417854 0.205716 0.058 Uiso 0.081(6) 1 calc R U P B 2
C44 C 0.0874(4) 0.5049(3) 0.3833(2) 0.0345(7) Uani 1 1 d . . . . .
H44A H 0.006554 0.515832 0.401973 0.052 Uiso 1 1 calc R U . B 1
H44B H 0.078774 0.432486 0.380654 0.052 Uiso 1 1 calc R U . B 1
H44C H 0.172183 0.562335 0.428596 0.052 Uiso 1 1 calc R U . B 1
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'
Pb Pb -3.3944 10.1111 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N200 Pb1 C10 105.7(3) . . ?
N200 Pb1 N1 63.3(2) . . ?
C10 Pb1 N1 103.79(8) . . ?
C10 Pb1 N2 108.30(16) . . ?
N1 Pb1 N2 53.30(17) . . ?
C5 N1 C2 115.4(4) . . ?
C500 N1 C2 133.0(5) . . ?
C5 N1 Pb1 99.9(3) . . ?
C500 N1 Pb1 81.2(4) . . ?
C2 N1 Pb1 135.51(19) . . ?
N1 C2 C4 114.1(3) . . ?
N1 C2 C3 110.3(2) . . ?
C4 C2 C3 110.9(3) . . ?
N1 C2 H2 107.1 . . ?
C4 C2 H2 107.1 . . ?
C3 C2 H2 107.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 N1 112.5(6) . . ?
N2 C5 H5 123.8 . . ?
N1 C5 H5 123.8 . . ?
C5 N2 C91 116.8(6) . . ?
C5 N2 Pb1 91.5(5) . . ?
C91 N2 Pb1 141.0(5) . . ?
N2 C91 C92 112.2(5) . . ?
N2 C91 C90 107.8(5) . . ?
C92 C91 C90 112.4(5) . . ?
N2 C91 H91 108.1 . . ?
C92 C91 H91 108.1 . . ?
C90 C91 H91 108.1 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C90 H90A 109.5 . . ?
C91 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C91 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C101 C100 H10A 109.5 . . ?
C101 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C101 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
N200 C500 N1 122.7(10) . . ?
N200 C500 H500 118.7 . . ?
N1 C500 H500 118.7 . . ?
C500 N200 C101 124.7(9) . . ?
C500 N200 Pb1 90.0(8) . . ?
C101 N200 Pb1 139.8(6) . . ?
N200 C101 C102 114.1(6) . . ?
N200 C101 C100 110.4(7) . . ?
C102 C101 C100 110.4(6) . . ?
N200 C101 H101 107.2 . . ?
C102 C101 H101 107.2 . . ?
C100 C101 H101 107.2 . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C15 C10 C11 118.5(2) . . ?
C15 C10 Pb1 121.40(16) . . ?
C11 C10 Pb1 117.27(16) . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 C31 118.6(2) . . ?
C10 C11 C31 120.9(2) . . ?
C13 C12 C11 120.5(2) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 119.7(2) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C15 120.4(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C10 120.4(2) . . ?
C14 C15 C16 118.3(2) . . ?
C10 C15 C16 121.3(2) . . ?
C21 C16 C17 119.8(2) . . ?
C21 C16 C15 119.6(2) . . ?
C17 C16 C15 120.5(2) . . ?
C18 C17 C16 118.7(2) . . ?
C18 C17 C28 119.3(2) . . ?
C16 C17 C28 121.7(2) . . ?
C19 C18 C17 122.5(2) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C18 C19 C20 117.8(2) . . ?
C18 C19 C25 119.7(2) . . ?
C20 C19 C25 122.5(2) . . ?
C19 C20 C21 122.0(2) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C16 119.3(2) . . ?
C20 C21 C22 119.8(2) . . ?
C16 C21 C22 120.9(2) . . ?
C23 C22 C21 113.2(2) . . ?
C23 C22 C24 110.8(3) . . ?
C21 C22 C24 110.6(2) . . ?
C23 C22 H22 107.3 . . ?
C21 C22 H22 107.3 . . ?
C24 C22 H22 107.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C19 113.7(2) . . ?
C26 C25 C27 110.6(3) . . ?
C19 C25 C27 110.8(2) . . ?
C26 C25 H25 107.1 . . ?
C19 C25 H25 107.1 . . ?
C27 C25 H25 107.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C17 C28 C30 109.1(2) . . ?
C17 C28 C29 113.5(3) . . ?
C30 C28 C29 110.4(2) . . ?
C17 C28 H28 107.9 . . ?
C30 C28 H28 107.9 . . ?
C29 C28 H28 107.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C39 C31 C32 119.7(2) . . ?
C39 C31 C11 120.0(2) . . ?
C32 C31 C11 120.2(2) . . ?
C36 C32 C31 118.9(2) . . ?
C36 C32 C33 119.6(2) . . ?
C31 C32 C33 121.5(2) . . ?
C34 C33 C32 112.3(2) . . ?
C34 C33 C35 110.6(3) . . ?
C32 C33 C35 112.2(2) . . ?
C34 C33 H33 107.1 . . ?
C32 C33 H33 107.1 . . ?
C35 C33 H33 107.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C32 122.5(2) . . ?
C37 C36 H36 118.8 . . ?
C32 C36 H36 118.8 . . ?
C36 C37 C38 118.0(2) . . ?
C36 C37 C43 118.9(3) . . ?
C38 C37 C43 123.1(3) . . ?
C36 C37 C430 132.4(12) . . ?
C38 C37 C430 104.2(12) . . ?
C37 C38 C39 122.1(3) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C38 C39 C31 118.8(2) . . ?
C38 C39 C40 119.5(2) . . ?
C31 C39 C40 121.3(2) . . ?
C39 C40 C42 109.2(2) . . ?
C39 C40 C41 113.1(3) . . ?
C42 C40 C41 110.0(3) . . ?
C39 C40 H40 108.1 . . ?
C42 C40 H40 108.1 . . ?
C41 C40 H40 108.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C45 110.6(3) . . ?
C44 C43 C37 113.5(3) . . ?
C45 C43 C37 110.4(3) . . ?
C44 C43 H43 107.3 . . ?
C45 C43 H43 107.3 . . ?
C37 C43 H43 107.3 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C450 C430 C44 105(3) . . ?
C450 C430 C37 105(3) . . ?
C44 C430 C37 103(2) . . ?
C450 C430 H430 114.4 . . ?
C44 C430 H430 114.4 . . ?
C37 C430 H430 114.4 . . ?
C430 C450 H45D 109.5 . . ?
C430 C450 H45E 109.5 . . ?
H45D C450 H45E 109.5 . . ?
C430 C450 H45F 109.5 . . ?
H45D C450 H45F 109.5 . . ?
H45E C450 H45F 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 N200 2.147(9) . ?
Pb1 C10 2.318(2) . ?
Pb1 N1 2.334(2) . ?
Pb1 N2 2.521(7) . ?
N1 C5 1.317(11) . ?
N1 C500 1.370(16) . ?
N1 C2 1.463(4) . ?
C2 C4 1.524(5) . ?
C2 C3 1.528(4) . ?
C2 H2 1.0000 . ?
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 N2 1.310(8) . ?
C5 H5 0.9500 . ?
N2 C91 1.481(9) . ?
C91 C92 1.501(8) . ?
C91 C90 1.503(8) . ?
C91 H91 1.0000 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C100 C101 1.528(10) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C500 N200 1.315(10) . ?
C500 H500 0.9500 . ?
N200 C101 1.468(11) . ?
C101 C102 1.516(10) . ?
C101 H101 1.0000 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C10 C15 1.405(3) . ?
C10 C11 1.406(3) . ?
C11 C12 1.400(3) . ?
C11 C31 1.503(3) . ?
C12 C13 1.386(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.404(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.506(3) . ?
C16 C21 1.403(4) . ?
C16 C17 1.412(3) . ?
C17 C18 1.396(4) . ?
C17 C28 1.518(4) . ?
C18 C19 1.389(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(3) . ?
C19 C25 1.525(3) . ?
C20 C21 1.396(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.525(3) . ?
C22 C23 1.515(4) . ?
C22 C24 1.533(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.520(4) . ?
C25 C27 1.531(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.529(4) . ?
C28 C29 1.534(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C39 1.405(4) . ?
C31 C32 1.414(3) . ?
C32 C36 1.394(3) . ?
C32 C33 1.524(4) . ?
C33 C34 1.524(4) . ?
C33 C35 1.527(4) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.382(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(4) . ?
C37 C43 1.530(4) . ?
C37 C430 1.66(4) . ?
C38 C39 1.404(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.526(4) . ?
C40 C42 1.532(5) . ?
C40 C41 1.537(4) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.523(5) . ?
C43 C45 1.529(5) . ?
C43 H43 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C430 C450 1.46(6) . ?
C430 C44 1.60(4) . ?
C430 H430 1.0000 . ?
C450 H45D 0.9800 . ?
C450 H45E 0.9800 . ?
C450 H45F 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C2 C4 -31.4(6) . . . . ?
C500 N1 C2 C4 -40.0(9) . . . . ?
Pb1 N1 C2 C4 -170.5(2) . . . . ?
C5 N1 C2 C3 94.2(6) . . . . ?
C500 N1 C2 C3 85.6(9) . . . . ?
Pb1 N1 C2 C3 -44.9(4) . . . . ?
C2 N1 C5 N2 -169.3(6) . . . . ?
Pb1 N1 C5 N2 -17.0(8) . . . . ?
N1 C5 N2 C91 167.7(6) . . . . ?
N1 C5 N2 Pb1 15.5(7) . . . . ?
C5 N2 C91 C92 108.7(7) . . . . ?
Pb1 N2 C91 C92 -119.2(6) . . . . ?
C5 N2 C91 C90 -127.0(7) . . . . ?
Pb1 N2 C91 C90 5.1(8) . . . . ?
C2 N1 C500 N200 -163.7(9) . . . . ?
Pb1 N1 C500 N200 -16.3(12) . . . . ?
N1 C500 N200 C101 175.9(9) . . . . ?
N1 C500 N200 Pb1 17.6(13) . . . . ?
C500 N200 C101 C102 27.6(14) . . . . ?
Pb1 N200 C101 C102 172.7(8) . . . . ?
C500 N200 C101 C100 -97.3(13) . . . . ?
Pb1 N200 C101 C100 47.7(11) . . . . ?
C15 C10 C11 C12 0.7(4) . . . . ?
Pb1 C10 C11 C12 161.94(18) . . . . ?
C15 C10 C11 C31 -177.9(2) . . . . ?
Pb1 C10 C11 C31 -16.7(3) . . . . ?
C10 C11 C12 C13 -1.0(4) . . . . ?
C31 C11 C12 C13 177.6(2) . . . . ?
C11 C12 C13 C14 0.7(4) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C13 C14 C15 C10 -0.3(4) . . . . ?
C13 C14 C15 C16 178.7(2) . . . . ?
C11 C10 C15 C14 -0.1(4) . . . . ?
Pb1 C10 C15 C14 -160.46(19) . . . . ?
C11 C10 C15 C16 -179.0(2) . . . . ?
Pb1 C10 C15 C16 20.6(3) . . . . ?
C14 C15 C16 C21 -79.2(3) . . . . ?
C10 C15 C16 C21 99.7(3) . . . . ?
C14 C15 C16 C17 97.5(3) . . . . ?
C10 C15 C16 C17 -83.6(3) . . . . ?
C21 C16 C17 C18 0.3(4) . . . . ?
C15 C16 C17 C18 -176.4(2) . . . . ?
C21 C16 C17 C28 173.4(2) . . . . ?
C15 C16 C17 C28 -3.3(4) . . . . ?
C16 C17 C18 C19 0.5(4) . . . . ?
C28 C17 C18 C19 -172.8(2) . . . . ?
C17 C18 C19 C20 -1.2(4) . . . . ?
C17 C18 C19 C25 177.4(2) . . . . ?
C18 C19 C20 C21 1.2(4) . . . . ?
C25 C19 C20 C21 -177.4(2) . . . . ?
C19 C20 C21 C16 -0.5(4) . . . . ?
C19 C20 C21 C22 178.6(2) . . . . ?
C17 C16 C21 C20 -0.3(3) . . . . ?
C15 C16 C21 C20 176.4(2) . . . . ?
C17 C16 C21 C22 -179.4(2) . . . . ?
C15 C16 C21 C22 -2.6(3) . . . . ?
C20 C21 C22 C23 -35.5(4) . . . . ?
C16 C21 C22 C23 143.6(3) . . . . ?
C20 C21 C22 C24 89.5(3) . . . . ?
C16 C21 C22 C24 -91.4(3) . . . . ?
C18 C19 C25 C26 -161.5(2) . . . . ?
C20 C19 C25 C26 17.0(4) . . . . ?
C18 C19 C25 C27 73.2(3) . . . . ?
C20 C19 C25 C27 -108.3(3) . . . . ?
C18 C17 C28 C30 75.7(3) . . . . ?
C16 C17 C28 C30 -97.4(3) . . . . ?
C18 C17 C28 C29 -47.9(3) . . . . ?
C16 C17 C28 C29 139.0(3) . . . . ?
C12 C11 C31 C39 -95.4(3) . . . . ?
C10 C11 C31 C39 83.2(3) . . . . ?
C12 C11 C31 C32 81.4(3) . . . . ?
C10 C11 C31 C32 -100.0(3) . . . . ?
C39 C31 C32 C36 0.9(4) . . . . ?
C11 C31 C32 C36 -175.9(2) . . . . ?
C39 C31 C32 C33 179.1(2) . . . . ?
C11 C31 C32 C33 2.3(4) . . . . ?
C36 C32 C33 C34 -68.6(3) . . . . ?
C31 C32 C33 C34 113.2(3) . . . . ?
C36 C32 C33 C35 56.7(3) . . . . ?
C31 C32 C33 C35 -121.5(3) . . . . ?
C31 C32 C36 C37 0.3(4) . . . . ?
C33 C32 C36 C37 -178.0(2) . . . . ?
C32 C36 C37 C38 -1.9(4) . . . . ?
C32 C36 C37 C43 175.7(3) . . . . ?
C32 C36 C37 C430 -151(2) . . . . ?
C36 C37 C38 C39 2.4(4) . . . . ?
C43 C37 C38 C39 -175.2(3) . . . . ?
C430 C37 C38 C39 159.5(15) . . . . ?
C37 C38 C39 C31 -1.2(4) . . . . ?
C37 C38 C39 C40 171.8(3) . . . . ?
C32 C31 C39 C38 -0.5(4) . . . . ?
C11 C31 C39 C38 176.4(2) . . . . ?
C32 C31 C39 C40 -173.3(2) . . . . ?
C11 C31 C39 C40 3.5(4) . . . . ?
C38 C39 C40 C42 -75.9(3) . . . . ?
C31 C39 C40 C42 96.9(3) . . . . ?
C38 C39 C40 C41 46.8(4) . . . . ?
C31 C39 C40 C41 -140.3(3) . . . . ?
C36 C37 C43 C44 -158.0(3) . . . . ?
C38 C37 C43 C44 19.5(4) . . . . ?
C36 C37 C43 C45 77.1(4) . . . . ?
C38 C37 C43 C45 -105.4(3) . . . . ?
C36 C37 C430 C450 -25(4) . . . . ?
C38 C37 C430 C450 -177(3) . . . . ?
C36 C37 C430 C44 -134.3(12) . . . . ?
C38 C37 C430 C44 73.3(18) . . . . ?
