#------------------------------------------------------------------------------
#$Date: 2019-11-10 20:14:34 +0200 (Sun, 10 Nov 2019) $
#$Revision: 226151 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/61/4516156.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_4516156
loop_
_publ_author_name
'Omahen, Emily H.'
'Binder, Justin F.'
'Jacobs, Brad F.'
'Swidan, Ala'aeddeen'
'Macdonald, Charles L. B.'
_publ_section_title
;
 Phosphonium-Templated Iodoplumbates.
;
_journal_issue                   12
_journal_name_full               'ACS omega'
_journal_page_first              17077
_journal_page_last               17082
_journal_paper_doi               10.1021/acsomega.8b02240
_journal_volume                  3
_journal_year                    2018
_chemical_formula_moiety         'C12 H28 P,  Pb I3'
_chemical_formula_sum            'C12 H28 I3 P Pb'
_chemical_formula_weight         791.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 107.066(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.0770(7)
_cell_length_b                   16.3313(9)
_cell_length_c                   16.9952(9)
_cell_measurement_reflns_used    9376
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      29.10
_cell_measurement_theta_min      2.93
_cell_volume                     4265.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0807
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            208613
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.568
_diffrn_reflns_theta_min         2.864
_exptl_absorpt_coefficient_mu    12.313
_exptl_absorpt_correction_T_max  0.085
_exptl_absorpt_correction_T_min  0.050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Burker 2016'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.464
_exptl_crystal_description       prism
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         3.763
_refine_diff_density_min         -4.029
_refine_diff_density_rms         0.356
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.260(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         25712
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0343P)²+91.7134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1364
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                18928
_reflns_number_total             25712
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao8b02240_si_004.cif
_cod_data_source_block           eo131_p21
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4516156
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_min   0.079
_shelx_estimated_absorpt_t_max   0.192
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
P1 P 0.4063(4) 0.7875(5) -0.0073(5) 0.0517(16) Uani 1 1 d D . . . .
H1 H 0.4107(5) 0.8469(13) -0.0668(13) 0.062 Uiso 1 1 calc DR U . A 1
C11A C 0.386(7) 0.690(5) -0.075(6) 0.074(15) Uiso 0.35(4) 1 d D U P B 1
H11A H 0.328467 0.691919 -0.116480 0.089 Uiso 0.35(4) 1 calc R U P B 1
H11B H 0.431383 0.684456 -0.103951 0.089 Uiso 0.35(4) 1 calc R U P B 1
C12A C 0.392(6) 0.619(4) -0.016(4) 0.060(14) Uiso 0.35(4) 1 d D U P B 1
H12A H 0.449758 0.618695 0.025764 0.072 Uiso 0.35(4) 1 calc R U P B 1
H12B H 0.347703 0.626791 0.014130 0.072 Uiso 0.35(4) 1 calc R U P B 1
C13A C 0.377(7) 0.537(4) -0.058(7) 0.080(16) Uiso 0.35(4) 1 d D U P B 1
H13A H 0.402498 0.538071 -0.103790 0.095 Uiso 0.35(4) 1 calc R U P B 1
H13B H 0.408154 0.494841 -0.018088 0.095 Uiso 0.35(4) 1 calc R U P B 1
C14A C 0.286(9) 0.513(10) -0.089(15) 0.14(3) Uiso 0.35(4) 1 d D U P B 1
H14A H 0.282148 0.458860 -0.115690 0.206 Uiso 0.35(4) 1 calc R U P B 1
H14B H 0.259900 0.509712 -0.043929 0.206 Uiso 0.35(4) 1 calc R U P B 1
H14C H 0.254231 0.553032 -0.129810 0.206 Uiso 0.35(4) 1 calc R U P B 1
C11B C 0.417(3) 0.683(3) -0.012(3) 0.061(11) Uiso 0.65(4) 1 d D U P B 2
H11C H 0.462106 0.671521 -0.039993 0.073 Uiso 0.65(4) 1 calc R U P B 2
H11D H 0.439072 0.661884 0.044680 0.073 Uiso 0.65(4) 1 calc R U P B 2
C12B C 0.335(3) 0.636(3) -0.057(3) 0.064(11) Uiso 0.65(4) 1 d D U P B 2
H12C H 0.291001 0.645637 -0.027579 0.077 Uiso 0.65(4) 1 calc R U P B 2
H12D H 0.312175 0.658198 -0.112907 0.077 Uiso 0.65(4) 1 calc R U P B 2
C13B C 0.348(4) 0.545(3) -0.062(4) 0.078(14) Uiso 0.65(4) 1 d D U P B 2
H13C H 0.395853 0.535700 -0.086352 0.093 Uiso 0.65(4) 1 calc R U P B 2
H13D H 0.365308 0.522269 -0.005940 0.093 Uiso 0.65(4) 1 calc R U P B 2
C14B C 0.271(6) 0.501(6) -0.111(8) 0.14(3) Uiso 0.65(4) 1 d D U P B 2
H14D H 0.284710 0.442674 -0.111745 0.204 Uiso 0.65(4) 1 calc R U P B 2
H14E H 0.223175 0.508747 -0.087127 0.204 Uiso 0.65(4) 1 calc R U P B 2
H14F H 0.253782 0.522205 -0.167700 0.204 Uiso 0.65(4) 1 calc R U P B 2
C15 C 0.3068(15) 0.8184(16) 0.0124(16) 0.046(6) Uani 1 1 d . . . . .
H15A H 0.304478 0.878935 0.013813 0.055 Uiso 1 1 calc R U . . .
H15B H 0.256805 0.799314 -0.033348 0.055 Uiso 1 1 calc R U . . .
C16 C 0.2983(18) 0.7844(18) 0.0934(17) 0.055(7) Uani 1 1 d . . . . .
H16A H 0.299859 0.723896 0.091050 0.066 Uiso 1 1 calc R U . . .
H16B H 0.349497 0.802323 0.138471 0.066 Uiso 1 1 calc R U . . .
C17 C 0.2175(19) 0.810(2) 0.1143(18) 0.069(9) Uani 1 1 d . . . . .
H17A H 0.213207 0.870050 0.111968 0.083 Uiso 1 1 calc R U . . .
H17B H 0.166354 0.787418 0.071822 0.083 Uiso 1 1 calc R U . . .
C18 C 0.214(2) 0.7820(18) 0.1960(16) 0.061(8) Uani 1 1 d . . . . .
H18A H 0.159464 0.800759 0.204933 0.092 Uiso 1 1 calc R U . . .
H18B H 0.216421 0.722043 0.198560 0.092 Uiso 1 1 calc R U . . .
H18C H 0.263354 0.804816 0.238774 0.092 Uiso 1 1 calc R U . . .
C19 C 0.493(2) 0.824(3) 0.081(2) 0.098(14) Uani 1 1 d . . . . .
H19A H 0.498776 0.883894 0.075277 0.118 Uiso 1 1 calc R U . . .
H19B H 0.476084 0.813777 0.131212 0.118 Uiso 1 1 calc R U . . .
C110 C 0.579(2) 0.785(3) 0.090(3) 0.096(14) Uani 1 1 d . . . . .
H11E H 0.603438 0.808500 0.047622 0.115 Uiso 1 1 calc R U . . .
H11F H 0.570167 0.726147 0.078815 0.115 Uiso 1 1 calc R U . . .
C111 C 0.646(2) 0.795(4) 0.172(3) 0.123(18) Uani 1 1 d . . . . .
H11G H 0.648793 0.853693 0.187003 0.147 Uiso 1 1 calc R U . . .
H11H H 0.625674 0.764853 0.213108 0.147 Uiso 1 1 calc R U . . .
C112 C 0.736(2) 0.768(3) 0.180(3) 0.098(13) Uani 1 1 d . . . . .
H11I H 0.772622 0.777649 0.236578 0.147 Uiso 1 1 calc R U . . .
H11J H 0.735831 0.709137 0.167836 0.147 Uiso 1 1 calc R U . . .
H11K H 0.759060 0.798401 0.141606 0.147 Uiso 1 1 calc R U . . .
P2 P 0.5162(4) 0.6485(4) 0.4890(4) 0.0417(13) Uani 1 1 d D . . . .
H2 H 0.4710(10) 0.5951(11) 0.4251(13) 0.050 Uiso 1 1 calc DR U . . .
C21 C 0.4472(18) 0.6689(19) 0.5518(17) 0.055(7) Uani 1 1 d . . . . .
H21A H 0.475671 0.710058 0.593800 0.066 Uiso 1 1 calc R U . . .
H21B H 0.392194 0.693105 0.516986 0.066 Uiso 1 1 calc R U . . .
C22 C 0.4254(18) 0.5930(19) 0.5956(19) 0.064(8) Uani 1 1 d D . . . .
H22A H 0.478650 0.565753 0.630013 0.077 Uiso 1 1 calc R U . C 3
H22B H 0.389879 0.553103 0.555884 0.077 Uiso 1 1 calc R U . C 3
C23A C 0.372(6) 0.633(8) 0.650(6) 0.080(14) Uiso 0.36(5) 1 d D U P D 3
H23A H 0.336279 0.676881 0.615437 0.096 Uiso 0.36(5) 1 calc R U P D 3
H23B H 0.330740 0.590814 0.656740 0.096 Uiso 0.36(5) 1 calc R U P D 3
C24A C 0.405(7) 0.664(7) 0.719(6) 0.083(19) Uiso 0.36(5) 1 d D U P D 3
H24A H 0.358976 0.684959 0.740669 0.124 Uiso 0.36(5) 1 calc R U P D 3
H24B H 0.438390 0.621895 0.756633 0.124 Uiso 0.36(5) 1 calc R U P D 3
H24C H 0.443981 0.708781 0.714938 0.124 Uiso 0.36(5) 1 calc R U P D 3
C23B C 0.357(4) 0.605(4) 0.644(4) 0.083(13) Uiso 0.64(5) 1 d D U P D 4
H23C H 0.373379 0.656762 0.675687 0.100 Uiso 0.64(5) 1 calc R U P D 4
H23D H 0.300721 0.616022 0.602250 0.100 Uiso 0.64(5) 1 calc R U P D 4
C24B C 0.341(4) 0.555(4) 0.693(4) 0.081(14) Uiso 0.64(5) 1 d D U P D 4
H24D H 0.295841 0.577001 0.715442 0.122 Uiso 0.64(5) 1 calc R U P D 4
H24E H 0.320589 0.503424 0.664286 0.122 Uiso 0.64(5) 1 calc R U P D 4
H24F H 0.393995 0.544583 0.738479 0.122 Uiso 0.64(5) 1 calc R U P D 4
C25 C 0.6144(16) 0.5986(16) 0.5454(14) 0.046(6) Uani 1 1 d . . . . .
H25A H 0.600400 0.542075 0.558457 0.055 Uiso 1 1 calc R U . . .
H25B H 0.653593 0.594792 0.510224 0.055 Uiso 1 1 calc R U . . .
C26 C 0.6619(18) 0.642(2) 0.6248(18) 0.062(8) Uani 1 1 d . . . . .
H26A H 0.622407 0.646446 0.659600 0.074 Uiso 1 1 calc R U . . .
H26B H 0.676993 0.697869 0.611715 0.074 Uiso 1 1 calc R U . . .
C27 C 0.748(2) 0.596(3) 0.675(2) 0.084(10) Uani 1 1 d D . . . .
H27A H 0.767895 0.620864 0.730919 0.100 Uiso 1 1 calc R U . . .
H27B H 0.733707 0.538252 0.681698 0.100 Uiso 1 1 calc R U . . .
C28 C 0.814(2) 0.600(3) 0.640(3) 0.100(14) Uani 1 1 d D . . . .
H28A H 0.864982 0.570454 0.675135 0.151 Uiso 1 1 calc R U . . .
H28B H 0.795815 0.574393 0.585648 0.151 Uiso 1 1 calc R U . . .
H28C H 0.830062 0.657148 0.634953 0.151 Uiso 1 1 calc R U . . .
C29 C 0.539(2) 0.741(2) 0.4419(18) 0.065(8) Uani 1 1 d . . . . .
H29A H 0.576953 0.776178 0.485500 0.078 Uiso 1 1 calc R U . . .
H29B H 0.573024 0.726461 0.403627 0.078 Uiso 1 1 calc R U . . .
C210 C 0.463(2) 0.7894(15) 0.3962(15) 0.066(9) Uani 1 1 d . . . . .
H21C H 0.427280 0.799947 0.434055 0.079 Uiso 1 1 calc R U . . .
H21D H 0.427101 0.754404 0.351214 0.079 Uiso 1 1 calc R U . . .
C211 C 0.476(4) 0.869(4) 0.359(3) 0.132(18) Uani 1 1 d D U . . .
H21E H 0.418236 0.895450 0.335849 0.159 Uiso 1 1 calc R U . . .
H21F H 0.510404 0.905268 0.403719 0.159 Uiso 1 1 calc R U . . .
C212 C 0.516(3) 0.865(4) 0.299(3) 0.139(19) Uani 1 1 d D U . . .
H21G H 0.521999 0.920223 0.278717 0.209 Uiso 1 1 calc R U . . .
H21H H 0.574179 0.840820 0.321809 0.209 Uiso 1 1 calc R U . . .
H21I H 0.481787 0.830978 0.253774 0.209 Uiso 1 1 calc R U . . .
P3 P 0.1261(6) 0.2191(6) -0.0022(6) 0.075(2) Uani 1 1 d D . . . .
H3 H 0.1306(7) 0.1870(9) -0.0788(16) 0.089 Uiso 1 1 calc DR U . E 7
C31 C 0.226(2) 0.201(2) 0.071(2) 0.082(11) Uani 1 1 d . . . . .
H31A H 0.271967 0.230117 0.053450 0.099 Uiso 1 1 calc R U . . .
H31B H 0.224775 0.225251 0.123879 0.099 Uiso 1 1 calc R U . . .
C32 C 0.251(2) 0.116(3) 0.085(2) 0.092(12) Uani 1 1 d . . . . .
H32A H 0.239524 0.088214 0.031084 0.111 Uiso 1 1 calc R U . . .
H32B H 0.215138 0.090006 0.115821 0.111 Uiso 1 1 calc R U . . .
C33 C 0.348(3) 0.106(3) 0.133(3) 0.095(12) Uiso 1 1 d . . . . .
H33A H 0.383597 0.127052 0.099037 0.114 Uiso 1 1 calc R U . . .
H33B H 0.360588 0.138797 0.183694 0.114 Uiso 1 1 calc R U . . .
C34 C 0.370(5) 0.027(5) 0.153(5) 0.21(3) Uiso 1 1 d . . . . .
H34A H 0.432438 0.024636 0.183490 0.316 Uiso 1 1 calc R U . . .
H34B H 0.336155 0.005861 0.187743 0.316 Uiso 1 1 calc R U . . .
H34C H 0.359187 -0.005895 0.103004 0.316 Uiso 1 1 calc R U . . .
C35A C 0.116(2) 0.327(2) -0.012(3) 0.066(10) Uiso 0.79(3) 1 d D U P F 7
H35A H 0.115231 0.351313 0.041008 0.079 Uiso 0.79(3) 1 calc R U P F 7
H35B H 0.166615 0.349743 -0.026701 0.079 Uiso 0.79(3) 1 calc R U P F 7
C36A C 0.030(2) 0.3523(19) -0.0808(19) 0.048(8) Uani 0.79(3) 1 d D U P F 7
H36A H 0.025577 0.319380 -0.130697 0.057 Uiso 0.79(3) 1 calc R U P F 7
H36B H -0.020589 0.337446 -0.061224 0.057 Uiso 0.79(3) 1 calc R U P F 7
C37A C 0.022(3) 0.436(3) -0.103(3) 0.088(14) Uiso 0.79(3) 1 d D U P F 7
H37A H 0.063798 0.447140 -0.134941 0.106 Uiso 0.79(3) 1 calc R U P F 7
H37B H 0.041284 0.468893 -0.052215 0.106 Uiso 0.79(3) 1 calc R U P F 7
C38A C -0.066(2) 0.470(3) -0.153(3) 0.068(10) Uiso 0.79(3) 1 d D U P F 7
H38A H -0.060083 0.527998 -0.163949 0.102 Uiso 0.79(3) 1 calc R U P F 7
H38B H -0.085260 0.440133 -0.205862 0.102 Uiso 0.79(3) 1 calc R U P F 7
H38C H -0.107901 0.462008 -0.122672 0.102 Uiso 0.79(3) 1 calc R U P F 7
C35B C 0.102(9) 0.323(8) -0.065(9) 0.060(16) Uiso 0.21(3) 1 d D U P F 8
H35C H 0.157058 0.353569 -0.056812 0.072 Uiso 0.21(3) 1 calc R U P F 8
H35D H 0.078010 0.310896 -0.124228 0.072 Uiso 0.21(3) 1 calc R U P F 8
C36B C 0.035(8) 0.380(7) -0.038(6) 0.050(11) Uani 0.21(3) 1 d D U P F 8
H36C H -0.016470 0.346987 -0.038099 0.061 Uiso 0.21(3) 1 calc R U P F 8
H36D H 0.062697 0.398361 0.019491 0.061 Uiso 0.21(3) 1 calc R U P F 8
C37B C 0.007(11) 0.450(6) -0.088(7) 0.083(18) Uiso 0.21(3) 1 d D U P F 8
H37C H 0.058028 0.486561 -0.081036 0.100 Uiso 0.21(3) 1 calc R U P F 8
H37D H -0.035083 0.480059 -0.066184 0.100 Uiso 0.21(3) 1 calc R U P F 8
C38B C -0.035(12) 0.437(11) -0.179(7) 0.08(3) Uiso 0.21(3) 1 d D U P F 8
H38D H -0.050801 0.490634 -0.206320 0.122 Uiso 0.21(3) 1 calc R U P F 8
H38E H 0.006741 0.410034 -0.203009 0.122 Uiso 0.21(3) 1 calc R U P F 8
H38F H -0.086799 0.403502 -0.188089 0.122 Uiso 0.21(3) 1 calc R U P F 8
C39 C 0.036(2) 0.175(2) 0.0192(18) 0.068(9) Uani 1 1 d . . . . .
H39A H -0.017142 0.189862 -0.025434 0.082 Uiso 1 1 calc R U . . .
H39B H 0.041738 0.114500 0.018233 0.082 Uiso 1 1 calc R U . . .
C310 C 0.0227(19) 0.1993(16) 0.101(2) 0.062(8) Uani 1 1 d . . . . .
H31C H 0.027266 0.259669 0.105354 0.075 Uiso 1 1 calc R U . . .
H31D H 0.071699 0.176387 0.145299 0.075 Uiso 1 1 calc R U . . .
C311 C -0.062(2) 0.174(2) 0.119(2) 0.083(11) Uani 1 1 d . . . . .
H31E H -0.111845 0.200856 0.078138 0.100 Uiso 1 1 calc R U . . .
H31F H -0.069851 0.114007 0.111260 0.100 Uiso 1 1 calc R U . . .
C312 C -0.063(2) 0.196(2) 0.203(2) 0.083(11) Uani 1 1 d . . . . .
H31I H -0.117979 0.179021 0.211244 0.124 Uiso 1 1 calc R U . . .
H31G H -0.014467 0.168901 0.243113 0.124 Uiso 1 1 calc R U . . .
H31H H -0.056458 0.255745 0.209993 0.124 Uiso 1 1 calc R U . . .
P4 P 1.0216(7) 0.6722(7) 0.4804(7) 0.085(3) Uani 1 1 d D . . . .
H4 H 0.9963(9) 0.6441(9) 0.3975(18) 0.102 Uiso 1 1 calc DR U . G 9
C41 C 1.095(5) 0.600(5) 0.564(4) 0.18(3) Uani 1 1 d . U . . .
H41A H 1.134110 0.569821 0.538541 0.217 Uiso 1 1 calc R U . . .
H41B H 1.133008 0.635194 0.607961 0.217 Uiso 1 1 calc R U . . .
C42 C 1.056(2) 0.548(2) 0.598(2) 0.079(10) Uani 1 1 d . U . . .
H42A H 1.017343 0.513475 0.554294 0.095 Uiso 1 1 calc R U . . .
H42B H 1.018706 0.578093 0.625363 0.095 Uiso 1 1 calc R U . . .
C43 C 1.119(6) 0.492(6) 0.662(6) 0.22(4) Uani 1 1 d . U . . .
H43A H 1.157580 0.462697 0.635138 0.267 Uiso 1 1 calc R U . . .
H43B H 1.156127 0.525787 0.706851 0.267 Uiso 1 1 calc R U . . .
C44 C 1.079(7) 0.441(7) 0.691(6) 0.27(5) Uani 1 1 d . U . . .
H44A H 1.121184 0.406690 0.731232 0.411 Uiso 1 1 calc R U . . .
H44B H 1.042044 0.469621 0.718635 0.411 Uiso 1 1 calc R U . . .
H44C H 1.043495 0.406570 0.646967 0.411 Uiso 1 1 calc R U . . .
C45 C 0.945(4) 0.714(4) 0.516(4) 0.15(2) Uani 1 1 d . U . . .
H45A H 0.910237 0.667982 0.527937 0.185 Uiso 1 1 calc R U . . .
H45B H 0.975247 0.739518 0.569371 0.185 Uiso 1 1 calc R U . . .
C46 C 0.883(2) 0.774(2) 0.469(2) 0.070(8) Uani 1 1 d . U . . .
H46A H 0.915912 0.825506 0.469682 0.085 Uiso 1 1 calc R U . . .
H46B H 0.864143 0.754893 0.411181 0.085 Uiso 1 1 calc R U . . .
C47 C 0.809(4) 0.794(4) 0.490(4) 0.15(2) Uani 1 1 d . U . . .
H47A H 0.826557 0.797599 0.550845 0.184 Uiso 1 1 calc R U . . .
H47B H 0.769491 0.746444 0.474602 0.184 Uiso 1 1 calc R U . . .
C48 C 0.758(3) 0.867(3) 0.458(3) 0.105(13) Uani 1 1 d . U . . .
H48A H 0.708133 0.869925 0.480654 0.158 Uiso 1 1 calc R U . . .
H48B H 0.794062 0.915938 0.474955 0.158 Uiso 1 1 calc R U . . .
H48C H 0.736544 0.864376 0.398107 0.158 Uiso 1 1 calc R U . . .
C49 C 1.084(6) 0.744(6) 0.502(7) 0.085(17) Uiso 0.41(5) 1 d D U P H 9
H49A H 1.067630 0.754538 0.552589 0.102 Uiso 0.41(5) 1 calc R U P H 9
H49B H 1.134235 0.706174 0.520926 0.102 Uiso 0.41(5) 1 calc R U P H 9
C410 C 1.132(8) 0.802(7) 0.515(8) 0.11(3) Uiso 0.41(5) 1 d D U P H 9
H41C H 1.167203 0.789243 0.571919 0.136 Uiso 0.41(5) 1 calc R U P H 9
H41D H 1.090847 0.844752 0.521710 0.136 Uiso 0.41(5) 1 calc R U P H 9
C411 C 1.193(11) 0.851(8) 0.487(15) 0.21(5) Uiso 0.41(5) 1 d D U P H 9
H41E H 1.156300 0.882576 0.439781 0.254 Uiso 0.41(5) 1 calc R U P H 9
H41F H 1.215261 0.891840 0.531595 0.254 Uiso 0.41(5) 1 calc R U P H 9
C412 C 1.254(8) 0.833(9) 0.467(10) 0.14(3) Uiso 0.41(5) 1 d D U P H 9
H41G H 1.280793 0.882226 0.451906 0.203 Uiso 0.41(5) 1 calc R U P H 9
H41H H 1.296616 0.805286 0.512831 0.203 Uiso 0.41(5) 1 calc R U P H 9
H41I H 1.236797 0.795887 0.419680 0.203 Uiso 0.41(5) 1 calc R U P H 9
C59 C 1.091(4) 0.743(4) 0.444(4) 0.077(15) Uiso 0.59(5) 1 d D U P H 10
H59A H 1.130231 0.705638 0.425280 0.092 Uiso 0.59(5) 1 calc R U P H 10
H59B H 1.050874 0.765547 0.392599 0.092 Uiso 0.59(5) 1 calc R U P H 10
C510 C 1.136(6) 0.799(5) 0.473(7) 0.12(2) Uiso 0.59(5) 1 d D U P H 10
H51A H 1.179584 0.770647 0.518560 0.145 Uiso 0.59(5) 1 calc R U P H 10
H51B H 1.097823 0.827202 0.500793 0.145 Uiso 0.59(5) 1 calc R U P H 10
C511 C 1.188(9) 0.868(8) 0.461(11) 0.21(5) Uiso 0.59(5) 1 d D U P H 10
H51C H 1.144865 0.911434 0.437137 0.255 Uiso 0.59(5) 1 calc R U P H 10
H51D H 1.219167 0.886944 0.517204 0.255 Uiso 0.59(5) 1 calc R U P H 10
C512 C 1.240(6) 0.875(7) 0.425(6) 0.14(3) Uiso 0.59(5) 1 d D U P H 10
H51E H 1.261815 0.931388 0.429998 0.206 Uiso 0.59(5) 1 calc R U P H 10
H51F H 1.288300 0.837261 0.447928 0.206 Uiso 0.59(5) 1 calc R U P H 10
H51G H 1.212862 0.862125 0.366637 0.206 Uiso 0.59(5) 1 calc R U P H 10
Pb1 Pb 0.08546(5) 0.50344(5) 0.23814(4) 0.02792(16) Uani 1 1 d . . . . .
Pb2 Pb 0.58673(4) 0.46496(5) 0.25166(5) 0.02779(15) Uani 1 1 d . . . . .
Pb3 Pb 0.33498(5) 0.47203(5) 0.25182(5) 0.02782(15) Uani 1 1 d . . . . .
Pb4 Pb 0.82987(5) 0.49428(5) 0.23441(5) 0.02986(16) Uani 1 1 d . . . . .
I11 I 0.19878(10) 0.33656(9) 0.26321(10) 0.0420(3) Uani 1 1 d . . . . .
I12 I 0.18333(10) 0.54770(10) 0.10330(9) 0.0428(4) Uani 1 1 d . . . . .
I13 I 0.25284(9) 0.57927(10) 0.37272(9) 0.0416(3) Uani 1 1 d . . . . .
I21 I 0.46622(8) 0.61875(8) 0.23581(8) 0.0301(3) Uani 1 1 d . . . . .
I22 I 0.50171(10) 0.41123(8) 0.39886(8) 0.0386(3) Uani 1 1 d . . . . .
I23 I 0.42218(10) 0.36467(11) 0.13764(10) 0.0502(4) Uani 1 1 d . . . . .
I31 I 0.73993(10) 0.32764(9) 0.25244(10) 0.0440(3) Uani 1 1 d . . . . .
I32 I 0.63870(9) 0.52822(10) 0.09577(8) 0.0382(3) Uani 1 1 d . . . . .
I33 I 0.74423(10) 0.57182(11) 0.36740(9) 0.0436(3) Uani 1 1 d . . . . .
I41 I 0.96222(12) 0.65896(10) 0.23852(12) 0.0539(4) Uani 1 1 d . . . . .
I42 I 0.99642(9) 0.43656(10) 0.37191(9) 0.0401(3) Uani 1 1 d . . . . .
I43 I -0.08230(9) 0.43878(10) 0.09558(8) 0.0414(3) Uani 1 1 d . . . . .
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
C11B P1 C15 113.4(18) . .
C11B P1 C19 107(2) . .
C15 P1 C19 105.3(16) . .
C15 P1 C11A 110(3) . .
C19 P1 C11A 135(3) . .
C15 P1 H1 100.0 . .
C19 P1 H1 100.0 . .
C11A P1 H1 100.0 . .
C12A C11A P1 105(5) . .
C12A C11A H11A 110.7 . .
P1 C11A H11A 110.7 . .
C12A C11A H11B 110.7 . .
P1 C11A H11B 110.7 . .
H11A C11A H11B 108.8 . .
C13A C12A C11A 113(5) . .
C13A C12A H12A 109.0 . .
C11A C12A H12A 109.0 . .
C13A C12A H12B 109.0 . .
C11A C12A H12B 109.0 . .
H12A C12A H12B 107.8 . .
C14A C13A C12A 115(6) . .
C14A C13A H13A 108.5 . .
C12A C13A H13A 108.5 . .
C14A C13A H13B 108.5 . .
C12A C13A H13B 108.5 . .
H13A C13A H13B 107.5 . .
C13A C14A H14A 109.5 . .
C13A C14A H14B 109.5 . .
H14A C14A H14B 109.5 . .
C13A C14A H14C 109.5 . .
H14A C14A H14C 109.5 . .
H14B C14A H14C 109.5 . .
C12B C11B P1 116(3) . .
C12B C11B H11C 108.2 . .
P1 C11B H11C 108.2 . .
C12B C11B H11D 108.2 . .
P1 C11B H11D 108.2 . .
H11C C11B H11D 107.4 . .
C13B C12B C11B 115(4) . .
C13B C12B H12C 108.5 . .
C11B C12B H12C 108.5 . .
C13B C12B H12D 108.5 . .
C11B C12B H12D 108.5 . .
H12C C12B H12D 107.5 . .
C14B C13B C12B 115(5) . .
C14B C13B H13C 108.5 . .
C12B C13B H13C 108.5 . .
C14B C13B H13D 108.5 . .
C12B C13B H13D 108.5 . .
H13C C13B H13D 107.5 . .
C13B C14B H14D 109.5 . .
C13B C14B H14E 109.5 . .
H14D C14B H14E 109.5 . .
C13B C14B H14F 109.5 . .
H14D C14B H14F 109.5 . .
H14E C14B H14F 109.5 . .
C16 C15 P1 112.7(17) . .
C16 C15 H15A 109.1 . .
P1 C15 H15A 109.1 . .
C16 C15 H15B 109.1 . .
P1 C15 H15B 109.1 . .
H15A C15 H15B 107.8 . .
C17 C16 C15 115(2) . .
C17 C16 H16A 108.5 . .
C15 C16 H16A 108.5 . .
C17 C16 H16B 108.5 . .
C15 C16 H16B 108.5 . .
H16A C16 H16B 107.5 . .
C18 C17 C16 115(2) . .
C18 C17 H17A 108.6 . .
C16 C17 H17A 108.6 . .
C18 C17 H17B 108.6 . .
C16 C17 H17B 108.6 . .
H17A C17 H17B 107.6 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C110 C19 P1 115(3) . .
C110 C19 H19A 108.6 . .
P1 C19 H19A 108.6 . .
C110 C19 H19B 108.6 . .
P1 C19 H19B 108.6 . .
H19A C19 H19B 107.6 . .
C19 C110 C111 117(4) . .
C19 C110 H11E 108.1 . .
C111 C110 H11E 108.1 . .
C19 C110 H11F 108.1 . .
C111 C110 H11F 108.1 . .
H11E C110 H11F 107.3 . .
C112 C111 C110 118(4) . .
C112 C111 H11G 107.7 . .
C110 C111 H11G 107.7 . .
C112 C111 H11H 107.7 . .
C110 C111 H11H 107.7 . .
H11G C111 H11H 107.1 . .
C111 C112 H11I 109.5 . .
C111 C112 H11J 109.5 . .
H11I C112 H11J 109.5 . .
C111 C112 H11K 109.5 . .
H11I C112 H11K 109.5 . .
H11J C112 H11K 109.5 . .
C21 P2 C25 111.8(12) . .
C21 P2 C29 110.9(15) . .
C25 P2 C29 110.9(13) . .
C21 P2 H2 107.7 . .
C25 P2 H2 107.7 . .
C29 P2 H2 107.7 . .
C22 C21 P2 114(2) . .
C22 C21 H21A 108.7 . .
P2 C21 H21A 108.7 . .
C22 C21 H21B 108.7 . .
P2 C21 H21B 108.7 . .
H21A C21 H21B 107.6 . .
C21 C22 C23B 117(3) . .
C21 C22 C23A 101(5) . .
C21 C22 H22A 111.6 . .
C23A C22 H22A 111.6 . .
C21 C22 H22B 111.6 . .
C23A C22 H22B 111.6 . .
H22A C22 H22B 109.4 . .
C24A C23A C22 124(8) . .
C24A C23A H23A 106.2 . .
C22 C23A H23A 106.2 . .
C24A C23A H23B 106.2 . .
C22 C23A H23B 106.2 . .
H23A C23A H23B 106.4 . .
C23A C24A H24A 109.5 . .
C23A C24A H24B 109.5 . .
H24A C24A H24B 109.5 . .
C23A C24A H24C 109.5 . .
H24A C24A H24C 109.5 . .
H24B C24A H24C 109.5 . .
C24B C23B C22 125(5) . .
C24B C23B H23C 106.0 . .
C22 C23B H23C 106.0 . .
C24B C23B H23D 106.0 . .
C22 C23B H23D 106.0 . .
H23C C23B H23D 106.3 . .
C23B C24B H24D 109.5 . .
C23B C24B H24E 109.5 . .
H24D C24B H24E 109.5 . .
C23B C24B H24F 109.5 . .
H24D C24B H24F 109.5 . .
H24E C24B H24F 109.5 . .
C26 C25 P2 113.6(19) . .
C26 C25 H25A 108.8 . .
P2 C25 H25A 108.8 . .
C26 C25 H25B 108.8 . .
P2 C25 H25B 108.8 . .
H25A C25 H25B 107.7 . .
C25 C26 C27 113(3) . .
C25 C26 H26A 108.9 . .
C27 C26 H26A 108.9 . .
C25 C26 H26B 108.9 . .
C27 C26 H26B 108.9 . .
H26A C26 H26B 107.7 . .
C28 C27 C26 115(3) . .
C28 C27 H27A 108.6 . .
C26 C27 H27A 108.6 . .
C28 C27 H27B 108.6 . .
C26 C27 H27B 108.6 . .
H27A C27 H27B 107.6 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C210 C29 P2 116(2) . .
C210 C29 H29A 108.4 . .
P2 C29 H29A 108.4 . .
C210 C29 H29B 108.4 . .
P2 C29 H29B 108.4 . .
H29A C29 H29B 107.4 . .
C29 C210 C211 119(4) . .
C29 C210 H21C 107.5 . .
C211 C210 H21C 107.5 . .
C29 C210 H21D 107.5 . .
C211 C210 H21D 107.5 . .
H21C C210 H21D 107.0 . .
C212 C211 C210 115(5) . .
C212 C211 H21E 108.4 . .
C210 C211 H21E 108.4 . .
C212 C211 H21F 108.4 . .
C210 C211 H21F 108.4 . .
H21E C211 H21F 107.5 . .
C211 C212 H21G 109.5 . .
C211 C212 H21H 109.5 . .
H21G C212 H21H 109.5 . .
C211 C212 H21I 109.5 . .
H21G C212 H21I 109.5 . .
H21H C212 H21I 109.5 . .
C31 P3 C39 115.5(18) . .
C31 P3 C35A 106.1(18) . .
C39 P3 C35A 111.7(18) . .
C31 P3 C35B 121(5) . .
C39 P3 C35B 115(4) . .
C31 P3 H3 107.8 . .
C39 P3 H3 107.8 . .
C35A P3 H3 107.8 . .
C32 C31 P3 116(3) . .
C32 C31 H31A 108.4 . .
P3 C31 H31A 108.4 . .
C32 C31 H31B 108.4 . .
P3 C31 H31B 108.4 . .
H31A C31 H31B 107.4 . .
C31 C32 C33 113(4) . .
C31 C32 H32A 109.1 . .
C33 C32 H32A 109.1 . .
C31 C32 H32B 109.1 . .
C33 C32 H32B 109.1 . .
H32A C32 H32B 107.8 . .
C34 C33 C32 114(5) . .
C34 C33 H33A 108.8 . .
C32 C33 H33A 108.8 . .
C34 C33 H33B 108.8 . .
C32 C33 H33B 108.8 . .
H33A C33 H33B 107.7 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C36A C35A P3 111(3) . .
C36A C35A H35A 109.3 . .
P3 C35A H35A 109.3 . .
C36A C35A H35B 109.3 . .
P3 C35A H35B 109.3 . .
H35A C35A H35B 108.0 . .
C37A C36A C35A 116(3) . .
C37A C36A H36A 108.3 . .
C35A C36A H36A 108.3 . .
C37A C36A H36B 108.3 . .
C35A C36A H36B 108.3 . .
H36A C36A H36B 107.4 . .
C36A C37A C38A 119(4) . .
C36A C37A H37A 107.5 . .
C38A C37A H37A 107.5 . .
C36A C37A H37B 107.5 . .
C38A C37A H37B 107.5 . .
H37A C37A H37B 107.0 . .
C37A C38A H38A 109.5 . .
C37A C38A H38B 109.5 . .
H38A C38A H38B 109.5 . .
C37A C38A H38C 109.5 . .
H38A C38A H38C 109.5 . .
H38B C38A H38C 109.5 . .
C36B C35B P3 113(8) . .
C36B C35B H35C 109.0 . .
P3 C35B H35C 109.0 . .
C36B C35B H35D 109.0 . .
P3 C35B H35D 109.0 . .
H35C C35B H35D 107.8 . .
C37B C36B C35B 115(5) . .
C37B C36B H36C 108.5 . .
C35B C36B H36C 108.5 . .
C37B C36B H36D 108.5 . .
C35B C36B H36D 108.5 . .
H36C C36B H36D 107.5 . .
C36B C37B C38B 118(6) . .
C36B C37B H37C 107.8 . .
C38B C37B H37C 107.8 . .
C36B C37B H37D 107.8 . .
C38B C37B H37D 107.8 . .
H37C C37B H37D 107.1 . .
C37B C38B H38D 109.5 . .
C37B C38B H38E 109.5 . .
H38D C38B H38E 109.5 . .
C37B C38B H38F 109.5 . .
H38D C38B H38F 109.5 . .
H38E C38B H38F 109.5 . .
C310 C39 P3 115(2) . .
C310 C39 H39A 108.5 . .
P3 C39 H39A 108.5 . .
C310 C39 H39B 108.5 . .
P3 C39 H39B 108.5 . .
H39A C39 H39B 107.5 . .
C39 C310 C311 118(3) . .
C39 C310 H31C 107.7 . .
C311 C310 H31C 107.7 . .
C39 C310 H31D 107.7 . .
C311 C310 H31D 107.7 . .
H31C C310 H31D 107.1 . .
C312 C311 C310 112(3) . .
C312 C311 H31E 109.1 . .
C310 C311 H31E 109.1 . .
C312 C311 H31F 109.1 . .
C310 C311 H31F 109.1 . .
H31E C311 H31F 107.9 . .
C311 C312 H31I 109.5 . .
C311 C312 H31G 109.5 . .
H31I C312 H31G 109.5 . .
C311 C312 H31H 109.5 . .
H31I C312 H31H 109.5 . .
H31G C312 H31H 109.5 . .
C49 P4 C45 96(5) . .
C45 P4 C59 117(3) . .
C49 P4 C41 94(4) . .
C45 P4 C41 110(3) . .
C59 P4 C41 109(3) . .
C49 P4 H4 117.6 . .
C45 P4 H4 117.6 . .
C41 P4 H4 117.6 . .
C42 C41 P4 116(5) . .
C42 C41 H41A 108.2 . .
P4 C41 H41A 108.2 . .
C42 C41 H41B 108.2 . .
P4 C41 H41B 108.2 . .
H41A C41 H41B 107.3 . .
C41 C42 C43 113(5) . .
C41 C42 H42A 108.9 . .
C43 C42 H42A 108.9 . .
C41 C42 H42B 108.9 . .
C43 C42 H42B 108.9 . .
H42A C42 H42B 107.7 . .
C44 C43 C42 112(9) . .
C44 C43 H43A 109.3 . .
C42 C43 H43A 109.3 . .
C44 C43 H43B 109.3 . .
C42 C43 H43B 109.3 . .
H43A C43 H43B 107.9 . .
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 . .
C46 C45 P4 122(4) . .
C46 C45 H45A 106.8 . .
P4 C45 H45A 106.8 . .
C46 C45 H45B 106.8 . .
P4 C45 H45B 106.8 . .
H45A C45 H45B 106.6 . .
C47 C46 C45 121(5) . .
C47 C46 H46A 107.0 . .
C45 C46 H46A 107.0 . .
C47 C46 H46B 107.0 . .
C45 C46 H46B 107.0 . .
H46A C46 H46B 106.8 . .
C46 C47 C48 122(5) . .
C46 C47 H47A 106.7 . .
C48 C47 H47A 106.7 . .
C46 C47 H47B 106.7 . .
C48 C47 H47B 106.7 . .
H47A C47 H47B 106.6 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C410 C49 P4 177(10) . .
C410 C49 H49A 91.0 . .
P4 C49 H49A 91.0 . .
C410 C49 H49B 91.0 . .
P4 C49 H49B 91.0 . .
H49A C49 H49B 102.9 . .
C49 C410 C411 147(10) . .
C49 C410 H41C 100.2 . .
C411 C410 H41C 100.2 . .
C49 C410 H41D 100.2 . .
C411 C410 H41D 100.2 . .
H41C C410 H41D 104.2 . .
C412 C411 C410 131(10) . .
C412 C411 H41E 104.4 . .
C410 C411 H41E 104.4 . .
C412 C411 H41F 104.4 . .
C410 C411 H41F 104.4 . .
H41E C411 H41F 105.6 . .
C411 C412 H41G 109.5 . .
C411 C412 H41H 109.5 . .
H41G C412 H41H 109.5 . .
C411 C412 H41I 109.5 . .
H41G C412 H41I 109.5 . .
H41H C412 H41I 109.5 . .
C510 C59 P4 134(7) . .
C510 C59 H59A 103.6 . .
P4 C59 H59A 103.6 . .
C510 C59 H59B 103.6 . .
P4 C59 H59B 103.6 . .
H59A C59 H59B 105.3 . .
C59 C510 C511 148(10) . .
C59 C510 H51A 99.8 . .
C511 C510 H51A 99.8 . .
C59 C510 H51B 99.8 . .
C511 C510 H51B 99.8 . .
H51A C510 H51B 104.1 . .
C512 C511 C510 132(10) . .
C512 C511 H51C 104.2 . .
C510 C511 H51C 104.2 . .
C512 C511 H51D 104.2 . .
C510 C511 H51D 104.2 . .
H51C C511 H51D 105.5 . .
C511 C512 H51E 109.5 . .
C511 C512 H51F 109.5 . .
H51E C512 H51F 109.5 . .
C511 C512 H51G 109.5 . .
H51E C512 H51G 109.5 . .
H51F C512 H51G 109.5 . .
I42 Pb1 I12 172.91(5) 1_455 .
I42 Pb1 I41 82.22(4) 1_455 1_455
I12 Pb1 I41 104.69(5) . 1_455
I42 Pb1 I13 94.65(4) 1_455 .
I12 Pb1 I13 86.46(4) . .
I41 Pb1 I13 94.67(5) 1_455 .
I42 Pb1 I43 88.41(4) 1_455 .
I12 Pb1 I43 90.82(4) . .
I41 Pb1 I43 83.14(5) 1_455 .
I13 Pb1 I43 175.98(5) . .
I42 Pb1 I11 88.34(4) 1_455 .
I12 Pb1 I11 84.78(4) . .
I41 Pb1 I11 170.48(5) 1_455 .
I13 Pb1 I11 84.82(4) . .
I43 Pb1 I11 97.90(5) . .
I21 Pb2 I32 88.56(4) . .
I21 Pb2 I33 88.49(4) . .
I32 Pb2 I33 88.92(4) . .
I21 Pb2 I23 88.74(4) . .
I32 Pb2 I23 91.96(5) . .
I33 Pb2 I23 177.07(5) . .
I21 Pb2 I22 83.98(4) . .
I32 Pb2 I22 170.86(4) . .
I33 Pb2 I22 96.15(4) . .
I23 Pb2 I22 82.61(4) . .
I21 Pb2 I31 168.00(4) . .
I32 Pb2 I31 81.20(4) . .
I33 Pb2 I31 85.10(4) . .
I23 Pb2 I31 97.79(5) . .
I22 Pb2 I31 106.76(4) . .
I11 Pb3 I12 86.41(4) . .
I11 Pb3 I23 95.03(4) . .
I12 Pb3 I23 95.77(5) . .
I11 Pb3 I22 99.77(4) . .
I12 Pb3 I22 173.82(5) . .
I23 Pb3 I22 83.69(5) . .
I11 Pb3 I21 176.76(4) . .
I12 Pb3 I21 90.71(4) . .
I23 Pb3 I21 86.74(4) . .
I22 Pb3 I21 83.12(4) . .
I11 Pb3 I13 85.48(4) . .
I12 Pb3 I13 86.21(4) . .
I23 Pb3 I13 177.98(5) . .
I22 Pb3 I13 94.30(4) . .
I21 Pb3 I13 92.84(4) . .
I42 Pb4 I31 89.07(5) . .
I42 Pb4 I43 89.96(4) . 1_655
I31 Pb4 I43 98.12(5) . 1_655
I42 Pb4 I33 92.44(4) . .
I31 Pb4 I33 88.19(4) . .
I43 Pb4 I33 173.28(5) 1_655 .
I42 Pb4 I32 170.80(5) . .
I31 Pb4 I32 81.79(4) . .
I43 Pb4 I32 92.33(4) 1_655 .
I33 Pb4 I32 86.29(4) . .
I42 Pb4 I41 80.27(4) . .
I31 Pb4 I41 169.21(5) . .
I43 Pb4 I41 80.33(4) 1_655 .
I33 Pb4 I41 93.89(5) . .
I32 Pb4 I41 108.89(5) . .
Pb3 I11 Pb1 77.04(4) . .
Pb3 I12 Pb1 76.71(4) . .
Pb1 I13 Pb3 75.79(3) . .
Pb2 I21 Pb3 78.62(3) . .
Pb3 I22 Pb2 76.51(3) . .
Pb3 I23 Pb2 77.73(4) . .
Pb4 I31 Pb2 77.11(4) . .
Pb2 I32 Pb4 76.66(3) . .
Pb2 I33 Pb4 77.33(4) . .
Pb1 I41 Pb4 76.07(4) 1_655 .
Pb4 I42 Pb1 80.27(4) . 1_655
Pb4 I43 Pb1 78.88(4) 1_455 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 C11B 1.72(4) .
P1 C15 1.80(2) .
P1 C19 1.82(4) .
P1 C11A 1.94(9) .
P1 H1 1.42(3) .
C11A C12A 1.53(5) .
C11A H11A 0.9900 .
C11A H11B 0.9900 .
C12A C13A 1.50(6) .
C12A H12A 0.9900 .
C12A H12B 0.9900 .
C13A C14A 1.46(7) .
C13A H13A 0.9900 .
C13A H13B 0.9900 .
C14A H14A 0.9800 .
C14A H14B 0.9800 .
C14A H14C 0.9800 .
C11B C12B 1.52(5) .
C11B H11C 0.9900 .
C11B H11D 0.9900 .
C12B C13B 1.50(6) .
C12B H12C 0.9900 .
C12B H12D 0.9900 .
C13B C14B 1.46(7) .
C13B H13C 0.9900 .
C13B H13D 0.9900 .
C14B H14D 0.9800 .
C14B H14E 0.9800 .
C14B H14F 0.9800 .
C15 C16 1.53(3) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.50(4) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.48(3) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C110 1.49(5) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C110 C111 1.49(5) .
C110 H11E 0.9900 .
C110 H11F 0.9900 .
C111 C112 1.47(5) .
C111 H11G 0.9900 .
C111 H11H 0.9900 .
C112 H11I 0.9800 .
C112 H11J 0.9800 .
C112 H11K 0.9800 .
P2 C21 1.78(3) .
P2 C25 1.79(3) .
P2 C29 1.80(3) .
P2 H2 1.42(3) .
C21 C22 1.54(4) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23B 1.57(5) .
C22 C23A 1.57(5) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23A C24A 1.25(7) .
C23A H23A 0.9900 .
C23A H23B 0.9900 .
C24A H24A 0.9800 .
C24A H24B 0.9800 .
C24A H24C 0.9800 .
C23B C24B 1.25(6) .
C23B H23C 0.9900 .
C23B H23D 0.9900 .
C24B H24D 0.9800 .
C24B H24E 0.9800 .
C24B H24F 0.9800 .
C25 C26 1.52(3) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.58(4) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.37(4) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C210 1.48(4) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C210 C211 1.49(6) .
C210 H21C 0.9900 .
C210 H21D 0.9900 .
C211 C212 1.37(4) .
C211 H21E 0.9900 .
C211 H21F 0.9900 .
C212 H21G 0.9800 .
C212 H21H 0.9800 .
C212 H21I 0.9800 .
P3 C31 1.75(4) .
P3 C39 1.75(3) .
P3 C35A 1.78(4) .
P3 C35B 1.99(13) .
P3 H3 1.42(3) .
C31 C32 1.44(5) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.53(5) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.35(8) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35A C36A 1.58(5) .
C35A H35A 0.9900 .
C35A H35B 0.9900 .
C36A C37A 1.42(5) .
C36A H36A 0.9900 .
C36A H36B 0.9900 .
C37A C38A 1.51(5) .
C37A H37A 0.9900 .
C37A H37B 0.9900 .
C38A H38A 0.9800 .
C38A H38B 0.9800 .
C38A H38C 0.9800 .
C35B C36B 1.58(5) .
C35B H35C 0.9900 .
C35B H35D 0.9900 .
C36B C37B 1.42(6) .
C36B H36C 0.9900 .
C36B H36D 0.9900 .
C37B C38B 1.52(6) .
C37B H37C 0.9900 .
C37B H37D 0.9900 .
C38B H38D 0.9800 .
C38B H38E 0.9800 .
C38B H38F 0.9800 .
C39 C310 1.52(4) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C310 C311 1.54(5) .
C310 H31C 0.9900 .
C310 H31D 0.9900 .
C311 C312 1.48(5) .
C311 H31E 0.9900 .
C311 H31F 0.9900 .
C312 H31I 0.9800 .
C312 H31G 0.9800 .
C312 H31H 0.9800 .
P4 C49 1.52(9) .
P4 C45 1.67(6) .
P4 C59 1.83(6) .
P4 C41 1.95(7) .
P4 H4 1.42(3) .
C41 C42 1.30(7) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.55(9) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.24(11) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C46 1.46(6) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.38(6) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.47(7) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C410 1.19(7) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C410 C411 1.46(10) .
C410 H41C 0.9900 .
C410 H41D 0.9900 .
C411 C412 1.17(10) .
C411 H41E 0.9900 .
C411 H41F 0.9900 .
C412 H41G 0.9800 .
C412 H41H 0.9800 .
C412 H41I 0.9800 .
C59 C510 1.19(7) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C510 C511 1.46(10) .
C510 H51A 0.9900 .
C510 H51B 0.9900 .
C511 C512 1.17(9) .
C511 H51C 0.9900 .
C511 H51D 0.9900 .
C512 H51E 0.9800 .
C512 H51F 0.9800 .
C512 H51G 0.9800 .
Pb1 I42 3.2126(15) 1_455
Pb1 I12 3.2196(15) .
Pb1 I41 3.2225(18) 1_455
Pb1 I13 3.2239(15) .
Pb1 I43 3.2287(16) .
Pb1 I11 3.2360(17) .
Pb2 I21 3.1350(14) .
Pb2 I32 3.1755(15) .
Pb2 I33 3.2253(17) .
Pb2 I23 3.2292(17) .
Pb2 I22 3.3021(15) .
Pb2 I31 3.3281(16) .
Pb3 I11 3.1585(16) .
Pb3 I12 3.1984(16) .
Pb3 I23 3.2251(16) .
Pb3 I22 3.2381(16) .
Pb3 I21 3.2564(15) .
Pb3 I13 3.2598(16) .
Pb4 I42 3.1379(15) .
Pb4 I31 3.1386(17) .
Pb4 I43 3.2152(15) 1_655
Pb4 I33 3.2302(15) .
Pb4 I32 3.3248(16) .
Pb4 I41 3.4174(19) .
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
P1 C11A C12A C13A 179(7)
C11A C12A C13A C14A -86(15)
C15 P1 C11B C12B 40(4)
C19 P1 C11B C12B 156(4)
P1 C11B C12B C13B 178(4)
C11B C12B C13B C14B -175(7)
C11B P1 C15 C16 59(3)
C19 P1 C15 C16 -58(3)
C11A P1 C15 C16 94(3)
P1 C15 C16 C17 179(2)
C15 C16 C17 C18 -175(3)
C11B P1 C19 C110 42(4)
C15 P1 C19 C110 163(3)
C11A P1 C19 C110 22(6)
P1 C19 C110 C111 -164(4)
C19 C110 C111 C112 -172(4)
C25 P2 C21 C22 -55(2)
C29 P2 C21 C22 -179(2)
P2 C21 C22 C23B -174(3)
P2 C21 C22 C23A 175(4)
C21 C22 C23A C24A -85(13)
C21 C22 C23B C24B -169(6)
C21 P2 C25 C26 -52(2)
C29 P2 C25 C26 73(2)
P2 C25 C26 C27 179(2)
C25 C26 C27 C28 71(4)
C21 P2 C29 C210 -53(3)
C25 P2 C29 C210 -178(2)
P2 C29 C210 C211 177(3)
C29 C210 C211 C212 63(6)
C39 P3 C31 C32 60(4)
C35A P3 C31 C32 -176(3)
C35B P3 C31 C32 -153(5)
P3 C31 C32 C33 166(3)
C31 C32 C33 C34 174(5)
C31 P3 C35A C36A 177(3)
C39 P3 C35A C36A -57(3)
P3 C35A C36A C37A -170(3)
C35A C36A C37A C38A -166(4)
P3 C35B C36B C37B -172(9)
C35B C36B C37B C38B 56(20)
C31 P3 C39 C310 57(3)
C35A P3 C39 C310 -64(3)
C35B P3 C39 C310 -92(5)
P3 C39 C310 C311 171(2)
C39 C310 C311 C312 176(3)
P4 C41 C42 C43 178(5)
C41 C42 C43 C44 -178(9)
C49 P4 C45 C46 80(6)
C59 P4 C45 C46 52(6)
C41 P4 C45 C46 176(5)
P4 C45 C46 C47 165(5)
C45 C46 C47 C48 164(5)
C49 C410 C411 C412 -51(45)
C45 P4 C59 C510 56(11)
C41 P4 C59 C510 -70(10)
P4 C59 C510 C511 -170(14)
C59 C510 C511 C512 -46(34)
