#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:02:44 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/16/7131669.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_7131669
loop_
_publ_author_name
'Janssen, Marvin'
'Mebs, Stefan'
'Beckmann, Jens'
_publ_section_title
;
 Aryldimethylelement cations of the heavier group 14 elements. An
 essentially three-coordinate plumbylium ion.
;
_journal_issue                   47
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7267
_journal_page_last               7270
_journal_paper_doi               10.1039/d3cc00397c
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C43 H42 Pb'
_chemical_formula_sum            'C43 H42 Pb'
_chemical_formula_weight         765.95
_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_date             2022-07-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-12-17 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                101.750(3)
_cell_angle_beta                 96.006(3)
_cell_angle_gamma                109.536(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1370(7)
_cell_length_b                   12.5545(9)
_cell_length_c                   15.8115(11)
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      36.39
_cell_measurement_theta_min      2.25
_cell_volume                     1823.8(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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  0.0447
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            72038
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.466
_diffrn_reflns_theta_min         2.485
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.652
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.5033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0968 before and 0.0590 after correction.
The Ratio of minimum to maximum transmission is 0.6737.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.928
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.00136(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         17740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0265P)²+1.0433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0603
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16293
_reflns_number_total             17740
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc00397c2.cif
_cod_data_source_block           janssenm220712_0m
_cod_depositor_comments
'Adding full bibliography for 7131666--7131671.cif.'
_cod_database_code               7131669
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C34(H34), C32(H32), C54(H54), C51(H51), C52(H52), C31(H31),
 C64(H64), C42(H42), C53(H53), C13(H13), C41(H41), C43(H43), C61(H61), C44(H44),
  C63(H63), C62(H62)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C21(H21A,H21B,H21C), C3(H3A,H3B,H3C),
 C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C20(H20A,H20B,H20C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
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 0.49978(2) 0.72574(2) 0.25820(2) 0.01122(2) Uani 1 1 d . . . . .
C2 C 0.57803(15) 0.66004(13) 0.13287(9) 0.0104(2) Uani 1 1 d . . . . .
H2A H 0.657442 0.724311 0.123495 0.016 Uiso 1 1 calc R U . . .
H2B H 0.499858 0.631684 0.082128 0.016 Uiso 1 1 calc R U . . .
H2C H 0.609988 0.596243 0.139829 0.016 Uiso 1 1 calc R U . . .
C65 C 0.52136(17) 1.08474(13) 0.28923(10) 0.0129(2) Uani 1 1 d . . . . .
C50 C 0.46205(16) 0.94439(13) 0.15583(10) 0.0103(2) Uani 1 1 d . . . . .
C35 C 0.31035(18) 0.38219(14) 0.26947(11) 0.0145(3) Uani 1 1 d . . . . .
C60 C 0.38601(17) 1.00291(13) 0.28698(10) 0.0124(2) Uani 1 1 d . . . . .
C33 C 0.4288(2) 0.29305(16) 0.17096(14) 0.0211(3) Uani 1 1 d . . . . .
H33 H 0.485235 0.246707 0.158933 0.025 Uiso 1 1 calc R U . . .
C34 C 0.3914(2) 0.31278(15) 0.25321(13) 0.0197(3) Uani 1 1 d . . . . .
H34 H 0.420531 0.279645 0.297255 0.024 Uiso 1 1 calc R U . . .
C30 C 0.26370(17) 0.42860(13) 0.20374(10) 0.0123(2) Uani 1 1 d . . . . .
C55 C 0.56797(16) 1.04922(13) 0.20694(10) 0.0118(2) Uani 1 1 d . . . . .
C32 C 0.3845(2) 0.34039(16) 0.10580(13) 0.0198(3) Uani 1 1 d . . . . .
H32 H 0.412201 0.326905 0.050229 0.024 Uiso 1 1 calc R U . . .
C16 C 0.16113(16) 0.48620(13) 0.23466(10) 0.0108(2) Uani 1 1 d . . . . .
C45 C 0.26489(18) 0.42476(14) 0.35041(11) 0.0150(3) Uani 1 1 d . . . . .
C22 C 0.32775(16) 0.91919(13) 0.19580(10) 0.0102(2) Uani 1 1 d . . . . .
C10 C 0.27057(15) 0.70437(13) 0.21808(9) 0.0097(2) Uani 1 1 d . . . . .
C40 C 0.18686(16) 0.49422(13) 0.33281(10) 0.0120(2) Uani 1 1 d . . . . .
C14 C 0.09039(16) 0.77760(13) 0.16498(10) 0.0113(2) Uani 1 1 d . . . . .
C54 C 0.69551(18) 1.09753(15) 0.17909(11) 0.0158(3) Uani 1 1 d . . . . .
H54 H 0.766096 1.169231 0.213049 0.019 Uiso 1 1 calc R U . . .
C23 C 0.22382(17) 0.95902(14) 0.13974(11) 0.0137(3) Uani 1 1 d . . . . .
H23A H 0.241041 1.042496 0.164856 0.016 Uiso 1 1 calc R U . . .
H23B H 0.239963 0.949011 0.078418 0.016 Uiso 1 1 calc R U . . .
C51 C 0.48428(18) 0.88699(14) 0.07717(10) 0.0138(3) Uani 1 1 d . . . . .
H51 H 0.412554 0.816699 0.042055 0.017 Uiso 1 1 calc R U . . .
C52 C 0.61361(18) 0.93392(15) 0.05024(11) 0.0163(3) Uani 1 1 d . . . . .
H52 H 0.630889 0.894090 -0.002795 0.020 Uiso 1 1 calc R U . . .
C19 C 0.01576(16) 0.58307(13) 0.18129(10) 0.0114(2) Uani 1 1 d . . . . .
C31 C 0.29979(19) 0.40745(15) 0.12159(11) 0.0162(3) Uani 1 1 d . . . . .
H31 H 0.267535 0.437978 0.076748 0.019 Uiso 1 1 calc R U . . .
C64 C 0.5939(2) 1.17421(15) 0.36390(12) 0.0181(3) Uani 1 1 d . . . . .
H64 H 0.684217 1.230585 0.364287 0.022 Uiso 1 1 calc R U . . .
C1 C 0.55465(19) 0.63582(16) 0.35645(13) 0.0199(3) Uani 1 1 d . . . . .
H1A H 0.650691 0.682307 0.390472 0.030 Uiso 1 1 calc R U . . .
H1B H 0.551498 0.558527 0.325965 0.030 Uiso 1 1 calc R U . . .
H1C H 0.485932 0.627008 0.396172 0.030 Uiso 1 1 calc R U . . .
C42 C 0.1764(2) 0.54546(16) 0.48585(11) 0.0190(3) Uani 1 1 d . . . . .
H42 H 0.146565 0.586512 0.532765 0.023 Uiso 1 1 calc R U . . .
C11 C 0.15782(15) 0.59722(13) 0.21040(9) 0.0098(2) Uani 1 1 d . . . . .
C21 C -0.18066(18) 0.46805(16) 0.24878(12) 0.0185(3) Uani 1 1 d . . . . .
H21A H -0.117860 0.499673 0.306613 0.028 Uiso 1 1 calc R U . . .
H21B H -0.247122 0.389076 0.244885 0.028 Uiso 1 1 calc R U . . .
H21C H -0.234388 0.518403 0.240820 0.028 Uiso 1 1 calc R U . . .
C53 C 0.71748(19) 1.03852(16) 0.10037(12) 0.0177(3) Uani 1 1 d . . . . .
H53 H 0.804293 1.069998 0.080675 0.021 Uiso 1 1 calc R U . . .
C3 C 0.66131(19) 0.90105(15) 0.32660(13) 0.0193(3) Uani 1 1 d . . . . .
H3A H 0.616516 0.946418 0.363276 0.029 Uiso 1 1 calc R U . . .
H3B H 0.700046 0.941938 0.282950 0.029 Uiso 1 1 calc R U . . .
H3C H 0.738543 0.892045 0.363730 0.029 Uiso 1 1 calc R U . . .
C13 C -0.01899(16) 0.67325(14) 0.15931(11) 0.0135(3) Uani 1 1 d . . . . .
H13 H -0.115466 0.663530 0.140848 0.016 Uiso 1 1 calc R U . . .
C41 C 0.14453(17) 0.55662(14) 0.40068(11) 0.0146(3) Uani 1 1 d . . . . .
H41 H 0.094894 0.605932 0.389446 0.018 Uiso 1 1 calc R U . . .
C15 C 0.23368(15) 0.79411(13) 0.19366(10) 0.0099(2) Uani 1 1 d . . . . .
C17 C 0.00757(17) 0.39508(14) 0.18957(12) 0.0156(3) Uani 1 1 d . . . . .
H17A H 0.010757 0.347962 0.131967 0.019 Uiso 1 1 calc R U . . .
H17B H -0.028572 0.341569 0.227069 0.019 Uiso 1 1 calc R U . . .
C26 C 0.0056(2) 0.94397(17) 0.21081(13) 0.0207(3) Uani 1 1 d . . . . .
H26A H -0.089058 0.890046 0.212863 0.031 Uiso 1 1 calc R U . . .
H26B H -0.002882 1.013316 0.195109 0.031 Uiso 1 1 calc R U . . .
H26C H 0.067262 0.967443 0.268600 0.031 Uiso 1 1 calc R U . . .
C43 C 0.2516(2) 0.47456(18) 0.50275(12) 0.0226(3) Uani 1 1 d . . . . .
H43 H 0.271942 0.467486 0.560934 0.027 Uiso 1 1 calc R U . . .
C61 C 0.3258(2) 1.00709(17) 0.36146(11) 0.0187(3) Uani 1 1 d . . . . .
H61 H 0.235704 0.950516 0.361188 0.022 Uiso 1 1 calc R U . . .
C44 C 0.2970(2) 0.41431(17) 0.43514(12) 0.0208(3) Uani 1 1 d . . . . .
H44 H 0.349006 0.366802 0.446724 0.025 Uiso 1 1 calc R U . . .
C24 C 0.07032(17) 0.88303(14) 0.14168(11) 0.0130(2) Uani 1 1 d . . . . .
C25 C -0.02615(18) 0.84937(16) 0.05158(12) 0.0178(3) Uani 1 1 d . . . . .
H25A H 0.011731 0.807281 0.007187 0.027 Uiso 1 1 calc R U . . .
H25B H -0.029287 0.920215 0.035925 0.027 Uiso 1 1 calc R U . . .
H25C H -0.122556 0.799089 0.054047 0.027 Uiso 1 1 calc R U . . .
C18 C -0.09102(17) 0.46335(14) 0.17694(11) 0.0137(3) Uani 1 1 d . . . . .
C63 C 0.5319(2) 1.17965(18) 0.43797(12) 0.0236(4) Uani 1 1 d . . . . .
H63 H 0.579808 1.240702 0.489584 0.028 Uiso 1 1 calc R U . . .
C20 C -0.1918(2) 0.40839(17) 0.08744(13) 0.0215(3) Uani 1 1 d . . . . .
H20A H -0.250673 0.454821 0.079186 0.032 Uiso 1 1 calc R U . . .
H20B H -0.253349 0.328460 0.085308 0.032 Uiso 1 1 calc R U . . .
H20C H -0.135795 0.406745 0.040617 0.032 Uiso 1 1 calc R U . . .
C62 C 0.4000(2) 1.0963(2) 0.43732(12) 0.0252(4) Uani 1 1 d . . . . .
H62 H 0.359895 1.100013 0.489022 0.030 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C10 Pb1 C2 107.65(5) . . ?
C1 Pb1 C2 106.52(7) . . ?
C1 Pb1 C10 119.23(6) . . ?
C3 Pb1 C2 106.66(6) . . ?
C3 Pb1 C10 120.04(6) . . ?
C3 Pb1 C1 95.36(7) . . ?
Pb1 C2 H2A 109.5 . . ?
Pb1 C2 H2B 109.5 . . ?
Pb1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C60 C65 C55 108.31(13) . . ?
C64 C65 C60 121.25(15) . . ?
C64 C65 C55 130.16(15) . . ?
C55 C50 C22 109.84(13) . . ?
C51 C50 C55 120.18(14) . . ?
C51 C50 C22 129.65(14) . . ?
C34 C35 C30 120.96(16) . . ?
C34 C35 C45 130.49(15) . . ?
C30 C35 C45 108.49(14) . . ?
C65 C60 C22 110.18(13) . . ?
C61 C60 C65 119.99(15) . . ?
C61 C60 C22 129.83(15) . . ?
C34 C33 H33 119.6 . . ?
C34 C33 C32 120.87(17) . . ?
C32 C33 H33 119.6 . . ?
C35 C34 H34 120.8 . . ?
C33 C34 C35 118.39(16) . . ?
C33 C34 H34 120.8 . . ?
C35 C30 C16 109.95(14) . . ?
C31 C30 C35 120.37(15) . . ?
C31 C30 C16 129.26(14) . . ?
C50 C55 C65 108.39(13) . . ?
C54 C55 C65 130.65(15) . . ?
C54 C55 C50 120.80(15) . . ?
C33 C32 H32 119.7 . . ?
C33 C32 C31 120.57(17) . . ?
C31 C32 H32 119.7 . . ?
C30 C16 C40 101.20(12) . . ?
C30 C16 C11 121.85(12) . . ?
C30 C16 C17 105.56(12) . . ?
C40 C16 C11 115.45(12) . . ?
C40 C16 C17 110.14(12) . . ?
C11 C16 C17 102.17(12) . . ?
C40 C45 C35 108.27(13) . . ?
C44 C45 C35 130.70(16) . . ?
C44 C45 C40 120.77(16) . . ?
C50 C22 C23 105.79(12) . . ?
C50 C22 C15 121.36(12) . . ?
C60 C22 C50 100.90(12) . . ?
C60 C22 C23 110.64(12) . . ?
C60 C22 C15 115.45(12) . . ?
C15 C22 C23 102.36(11) . . ?
C11 C10 Pb1 121.33(10) . . ?
C15 C10 Pb1 121.49(10) . . ?
C15 C10 C11 117.04(13) . . ?
C45 C40 C16 110.02(13) . . ?
C41 C40 C16 129.64(14) . . ?
C41 C40 C45 120.34(15) . . ?
C13 C14 C15 121.54(14) . . ?
C13 C14 C24 124.71(14) . . ?
C15 C14 C24 113.75(13) . . ?
C55 C54 H54 120.7 . . ?
C55 C54 C53 118.59(15) . . ?
C53 C54 H54 120.7 . . ?
C22 C23 H23A 110.1 . . ?
C22 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
C24 C23 C22 107.86(12) . . ?
C24 C23 H23A 110.1 . . ?
C24 C23 H23B 110.1 . . ?
C50 C51 H51 120.5 . . ?
C50 C51 C52 119.05(15) . . ?
C52 C51 H51 120.5 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.63(16) . . ?
C53 C52 H52 119.7 . . ?
C11 C19 C18 113.96(13) . . ?
C13 C19 C11 121.34(14) . . ?
C13 C19 C18 124.70(14) . . ?
C30 C31 C32 118.80(16) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
C65 C64 H64 120.7 . . ?
C63 C64 C65 118.59(17) . . ?
C63 C64 H64 120.7 . . ?
Pb1 C1 H1A 109.5 . . ?
Pb1 C1 H1B 109.5 . . ?
Pb1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.71(17) . . ?
C43 C42 H42 119.6 . . ?
C10 C11 C16 129.90(13) . . ?
C19 C11 C16 109.13(12) . . ?
C19 C11 C10 120.87(13) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
C54 C53 H53 119.6 . . ?
C52 C53 C54 120.73(15) . . ?
C52 C53 H53 119.6 . . ?
Pb1 C3 H3A 109.5 . . ?
Pb1 C3 H3B 109.5 . . ?
Pb1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C14 C13 C19 118.34(14) . . ?
C14 C13 H13 120.8 . . ?
C19 C13 H13 120.8 . . ?
C40 C41 C42 118.71(16) . . ?
C40 C41 H41 120.6 . . ?
C42 C41 H41 120.6 . . ?
C10 C15 C22 130.15(13) . . ?
C14 C15 C22 108.95(12) . . ?
C14 C15 C10 120.85(13) . . ?
C16 C17 H17A 110.1 . . ?
C16 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
C18 C17 C16 108.04(12) . . ?
C18 C17 H17A 110.1 . . ?
C18 C17 H17B 110.1 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.55(16) . . ?
C44 C43 H43 119.7 . . ?
C60 C61 H61 120.6 . . ?
C60 C61 C62 118.74(17) . . ?
C62 C61 H61 120.6 . . ?
C45 C44 C43 118.87(17) . . ?
C45 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
C14 C24 C23 101.73(12) . . ?
C14 C24 C26 111.37(13) . . ?
C14 C24 C25 111.55(14) . . ?
C26 C24 C23 112.46(14) . . ?
C25 C24 C23 111.05(13) . . ?
C25 C24 C26 108.61(14) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C19 C18 C21 111.59(14) . . ?
C19 C18 C17 101.47(12) . . ?
C19 C18 C20 111.93(13) . . ?
C21 C18 C17 112.85(14) . . ?
C21 C18 C20 108.53(14) . . ?
C20 C18 C17 110.41(14) . . ?
C64 C63 H63 119.7 . . ?
C64 C63 C62 120.51(17) . . ?
C62 C63 H63 119.7 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C61 C62 H62 119.6 . . ?
C63 C62 C61 120.84(17) . . ?
C63 C62 H62 119.6 . . ?
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 C2 2.3102(14) . ?
Pb1 C10 2.2536(15) . ?
Pb1 C1 2.2249(17) . ?
Pb1 C3 2.2236(18) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C65 C60 1.404(2) . ?
C65 C55 1.466(2) . ?
C65 C64 1.386(2) . ?
C50 C55 1.406(2) . ?
C50 C22 1.525(2) . ?
C50 C51 1.385(2) . ?
C35 C34 1.390(2) . ?
C35 C30 1.404(2) . ?
C35 C45 1.465(2) . ?
C60 C22 1.524(2) . ?
C60 C61 1.382(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(3) . ?
C33 C32 1.396(3) . ?
C34 H34 0.9500 . ?
C30 C16 1.519(2) . ?
C30 C31 1.384(2) . ?
C55 C54 1.392(2) . ?
C32 H32 0.9500 . ?
C32 C31 1.397(3) . ?
C16 C40 1.523(2) . ?
C16 C11 1.529(2) . ?
C16 C17 1.576(2) . ?
C45 C40 1.406(2) . ?
C45 C44 1.388(2) . ?
C22 C23 1.576(2) . ?
C22 C15 1.532(2) . ?
C10 C11 1.417(2) . ?
C10 C15 1.410(2) . ?
C40 C41 1.389(2) . ?
C14 C13 1.383(2) . ?
C14 C15 1.408(2) . ?
C14 C24 1.514(2) . ?
C54 H54 0.9500 . ?
C54 C53 1.393(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.537(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.396(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.392(3) . ?
C19 C11 1.405(2) . ?
C19 C13 1.388(2) . ?
C19 C18 1.513(2) . ?
C31 H31 0.9500 . ?
C64 H64 0.9500 . ?
C64 C63 1.386(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C41 1.398(2) . ?
C42 C43 1.398(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C18 1.531(2) . ?
C53 H53 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C13 H13 0.9500 . ?
C41 H41 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.541(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C24 1.535(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.390(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.400(3) . ?
C44 H44 0.9500 . ?
C24 C25 1.533(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C18 C20 1.533(2) . ?
C63 H63 0.9500 . ?
C63 C62 1.393(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C62 H62 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pb1 C10 C11 C16 7.1(2) . . . . ?
Pb1 C10 C11 C19 -176.93(11) . . . . ?
Pb1 C10 C15 C22 -5.7(2) . . . . ?
Pb1 C10 C15 C14 177.13(11) . . . . ?
C65 C60 C22 C50 14.29(16) . . . . ?
C65 C60 C22 C23 -97.35(15) . . . . ?
C65 C60 C22 C15 147.02(13) . . . . ?
C65 C60 C61 C62 2.2(3) . . . . ?
C65 C55 C54 C53 173.48(16) . . . . ?
C65 C64 C63 C62 0.5(3) . . . . ?
C50 C55 C54 C53 -1.4(2) . . . . ?
C50 C22 C23 C24 150.98(13) . . . . ?
C50 C22 C15 C10 49.9(2) . . . . ?
C50 C22 C15 C14 -132.65(14) . . . . ?
C50 C51 C52 C53 -1.7(2) . . . . ?
C35 C30 C16 C40 14.22(16) . . . . ?
C35 C30 C16 C11 143.91(14) . . . . ?
C35 C30 C16 C17 -100.59(15) . . . . ?
C35 C30 C31 C32 -0.7(2) . . . . ?
C35 C45 C40 C16 7.67(18) . . . . ?
C35 C45 C40 C41 -172.71(14) . . . . ?
C35 C45 C44 C43 172.94(18) . . . . ?
C60 C65 C55 C50 -1.33(17) . . . . ?
C60 C65 C55 C54 -176.68(16) . . . . ?
C60 C65 C64 C63 1.9(3) . . . . ?
C60 C22 C23 C24 -100.58(15) . . . . ?
C60 C22 C15 C10 -72.4(2) . . . . ?
C60 C22 C15 C14 104.99(15) . . . . ?
C60 C61 C62 C63 0.2(3) . . . . ?
C33 C32 C31 C30 1.7(3) . . . . ?
C34 C35 C30 C16 172.17(15) . . . . ?
C34 C35 C30 C31 -1.1(3) . . . . ?
C34 C35 C45 C40 178.73(18) . . . . ?
C34 C35 C45 C44 4.6(3) . . . . ?
C34 C33 C32 C31 -0.9(3) . . . . ?
C30 C35 C34 C33 1.8(3) . . . . ?
C30 C35 C45 C40 1.76(19) . . . . ?
C30 C35 C45 C44 -172.34(18) . . . . ?
C30 C16 C40 C45 -13.12(16) . . . . ?
C30 C16 C40 C41 167.30(16) . . . . ?
C30 C16 C11 C10 -50.6(2) . . . . ?
C30 C16 C11 C19 133.08(15) . . . . ?
C30 C16 C17 C18 -151.25(13) . . . . ?
C55 C65 C60 C22 -8.74(17) . . . . ?
C55 C65 C60 C61 171.28(15) . . . . ?
C55 C65 C64 C63 -171.32(17) . . . . ?
C55 C50 C22 C60 -15.08(15) . . . . ?
C55 C50 C22 C23 100.24(14) . . . . ?
C55 C50 C22 C15 -144.12(13) . . . . ?
C55 C50 C51 C52 0.8(2) . . . . ?
C55 C54 C53 C52 0.5(3) . . . . ?
C32 C33 C34 C35 -0.9(3) . . . . ?
C16 C30 C31 C32 -172.46(16) . . . . ?
C16 C40 C41 C42 177.19(15) . . . . ?
C16 C17 C18 C19 20.81(16) . . . . ?
C16 C17 C18 C21 -98.72(15) . . . . ?
C16 C17 C18 C20 139.63(14) . . . . ?
C45 C35 C34 C33 -174.83(18) . . . . ?
C45 C35 C30 C16 -10.52(18) . . . . ?
C45 C35 C30 C31 176.26(15) . . . . ?
C45 C40 C41 C42 -2.4(2) . . . . ?
C22 C50 C55 C65 10.84(17) . . . . ?
C22 C50 C55 C54 -173.27(14) . . . . ?
C22 C50 C51 C52 173.48(15) . . . . ?
C22 C60 C61 C62 -177.82(17) . . . . ?
C22 C23 C24 C14 -21.48(16) . . . . ?
C22 C23 C24 C26 97.77(15) . . . . ?
C22 C23 C24 C25 -140.29(14) . . . . ?
C40 C16 C11 C10 72.7(2) . . . . ?
C40 C16 C11 C19 -103.64(15) . . . . ?
C40 C16 C17 C18 100.28(15) . . . . ?
C40 C45 C44 C43 -0.5(3) . . . . ?
C23 C22 C15 C10 167.31(15) . . . . ?
C23 C22 C15 C14 -15.27(16) . . . . ?
C51 C50 C55 C65 -175.17(14) . . . . ?
C51 C50 C55 C54 0.7(2) . . . . ?
C51 C50 C22 C60 171.68(15) . . . . ?
C51 C50 C22 C23 -73.01(19) . . . . ?
C51 C50 C22 C15 42.6(2) . . . . ?
C51 C52 C53 C54 1.0(3) . . . . ?
C31 C30 C16 C40 -173.34(16) . . . . ?
C31 C30 C16 C11 -43.7(2) . . . . ?
C31 C30 C16 C17 71.9(2) . . . . ?
C64 C65 C60 C22 176.73(15) . . . . ?
C64 C65 C60 C61 -3.2(2) . . . . ?
C64 C65 C55 C50 172.56(17) . . . . ?
C64 C65 C55 C54 -2.8(3) . . . . ?
C64 C63 C62 C61 -1.5(3) . . . . ?
C42 C43 C44 C45 -0.7(3) . . . . ?
C11 C16 C40 C45 -146.74(13) . . . . ?
C11 C16 C40 C41 33.7(2) . . . . ?
C11 C16 C17 C18 -22.90(16) . . . . ?
C11 C10 C15 C22 178.58(14) . . . . ?
C11 C10 C15 C14 1.4(2) . . . . ?
C11 C19 C13 C14 1.3(2) . . . . ?
C11 C19 C18 C21 109.24(16) . . . . ?
C11 C19 C18 C17 -11.19(18) . . . . ?
C11 C19 C18 C20 -128.92(16) . . . . ?
C13 C14 C15 C22 -177.99(14) . . . . ?
C13 C14 C15 C10 -0.3(2) . . . . ?
C13 C14 C24 C23 -167.55(15) . . . . ?
C13 C14 C24 C26 72.4(2) . . . . ?
C13 C14 C24 C25 -49.1(2) . . . . ?
C13 C19 C11 C16 176.58(14) . . . . ?
C13 C19 C11 C10 -0.2(2) . . . . ?
C13 C19 C18 C21 -70.6(2) . . . . ?
C13 C19 C18 C17 168.97(16) . . . . ?
C13 C19 C18 C20 51.2(2) . . . . ?
C41 C42 C43 C44 0.4(3) . . . . ?
C15 C22 C23 C24 22.98(16) . . . . ?
C15 C10 C11 C16 -177.19(14) . . . . ?
C15 C10 C11 C19 -1.2(2) . . . . ?
C15 C14 C13 C19 -1.1(2) . . . . ?
C15 C14 C24 C23 12.31(17) . . . . ?
C15 C14 C24 C26 -107.71(16) . . . . ?
C15 C14 C24 C25 130.76(15) . . . . ?
C17 C16 C40 C45 98.22(15) . . . . ?
C17 C16 C40 C41 -81.36(19) . . . . ?
C17 C16 C11 C10 -167.77(15) . . . . ?
C17 C16 C11 C19 15.89(16) . . . . ?
C43 C42 C41 C40 1.1(3) . . . . ?
C61 C60 C22 C50 -165.74(17) . . . . ?
C61 C60 C22 C23 82.6(2) . . . . ?
C61 C60 C22 C15 -33.0(2) . . . . ?
C44 C45 C40 C16 -177.54(16) . . . . ?
C44 C45 C40 C41 2.1(2) . . . . ?
C24 C14 C13 C19 178.74(15) . . . . ?
C24 C14 C15 C22 2.15(18) . . . . ?
C24 C14 C15 C10 179.85(14) . . . . ?
C18 C19 C11 C16 -3.27(18) . . . . ?
C18 C19 C11 C10 180.00(14) . . . . ?
C18 C19 C13 C14 -178.84(15) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 289.8 56.3 '1.5 CH2Cl2'
