#------------------------------------------------------------------------------
#$Date: 2023-06-29 14:09:57 +0300 (Thu, 29 Jun 2023) $
#$Revision: 284629 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/33/7713311.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_7713311
loop_
_publ_author_name
'McLoughlin, Connor P.'
'Kaseman, Derrick C.'
'Fettinger, James C.'
'Power, Philip P.'
_publ_section_title
;
 Rearrangement of a Ge(II) aryloxide to yield a new Ge(II) oxo-cluster
 [Ge₆(μ₃-O)₄(μ₂-OC₆H₂-2,4,6-Cy₃)₄](NH₃)<sub>0.5</sub>:
 main group aryloxides of Ge(II), Sn(II), and Pb(II)
 [M(OC₆H₂-2,4,6-Cy₃)₂]₂
 (Cy = cyclohexyl).
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00906h
_journal_year                    2023
_chemical_formula_moiety         'C96 H138 O4 Pb2 [+ solvent]'
_chemical_formula_sum            'C96 H140 O4 Pb2'
_chemical_formula_weight         1772.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-24 deposited with the CCDC.	2023-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.133(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.4668(8)
_cell_length_b                   16.8063(6)
_cell_length_c                   19.1231(8)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.41
_cell_volume                     5281.9(4)
_computing_cell_refinement       'SAINT (8.38a) (Bruker, 2017)'
_computing_data_collection       'Apex3 (2019.1) (Bruker, 2019)'
_computing_data_reduction        'SAINT (8.38a) (Bruker, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
'SHELXT (Sheldrick, 2015) Acta Cryst., A71, 3-8'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_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  0.0484
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33242
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.488
_diffrn_reflns_theta_min         1.733
_exptl_absorpt_coefficient_mu    3.223
_exptl_absorpt_correction_T_max  0.4928
_exptl_absorpt_correction_T_min  0.3730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_description       'Rectangular Block'
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.457
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.156
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         9776
_refine_ls_number_restraints     101
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0528P)²+11.7765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1254
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6542
_reflns_number_total             9776
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00906h2.cif
_cod_data_source_block           CM62BFMI_SQ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7713311
_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. 
;
_shelx_estimated_absorpt_t_min   0.321
_shelx_estimated_absorpt_t_max   0.580
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.56325(2) 0.41224(2) 0.49912(2) 0.06119(12) Uani 1 1 d . . . . .
O1 O 0.5529(2) 0.5147(2) 0.5725(2) 0.0570(12) Uani 1 1 d . . . . .
O2 O 0.6436(3) 0.4746(3) 0.4676(3) 0.0722(14) Uani 1 1 d . . . . .
C1 C 0.7046(6) 0.4350(6) 0.4514(8) 0.066(4) Uani 0.57 1 d G U P A 1
C2 C 0.6867(5) 0.4037(7) 0.3780(6) 0.073(4) Uani 0.57 1 d G U P A 1
C3 C 0.7464(6) 0.3638(6) 0.3667(4) 0.072(4) Uani 0.57 1 d G U P A 1
H3 H 0.734162 0.342446 0.316499 0.086 Uiso 0.57 1 calc R U P A 1
C4 C 0.8241(5) 0.3552(4) 0.4287(5) 0.070(3) Uani 0.57 1 d DG U P A 1
C5 C 0.8420(5) 0.3865(5) 0.5021(5) 0.070(4) Uani 0.57 1 d G U P A 1
H5 H 0.895045 0.380658 0.544436 0.084 Uiso 0.57 1 calc R U P A 1
C6 C 0.7823(7) 0.4264(5) 0.5134(6) 0.052(3) Uani 0.57 1 d G U P A 1
C1B C 0.6956(9) 0.4190(8) 0.4675(11) 0.064(4) Uani 0.43 1 d G U P A 2
C2B C 0.6764(7) 0.3830(10) 0.3957(9) 0.073(5) Uani 0.43 1 d G U P A 2
C3B C 0.7312(9) 0.3309(8) 0.3888(6) 0.071(4) Uani 0.43 1 d G U P A 2
H3B H 0.718070 0.306231 0.339750 0.085 Uiso 0.43 1 calc R U P A 2
C4B C 0.8052(7) 0.3147(6) 0.4536(7) 0.070(3) Uani 0.43 1 d G U P A 2
C5B C 0.8243(7) 0.3508(7) 0.5254(6) 0.070(4) Uani 0.43 1 d G U P A 2
H5B H 0.874900 0.339749 0.569711 0.084 Uiso 0.43 1 calc R U P A 2
C6B C 0.7695(10) 0.4029(7) 0.5323(8) 0.054(4) Uani 0.43 1 d G U P A 2
C7 C 0.5975(6) 0.3998(5) 0.3159(5) 0.091(3) Uani 1 1 d . . . . .
H7 H 0.565330 0.438469 0.330311 0.110 Uiso 1 1 calc R U . A 1
C8 C 0.5558(5) 0.3200(5) 0.2999(5) 0.090(3) Uani 1 1 d . . . . .
H8A H 0.548429 0.303941 0.346102 0.108 Uiso 1 1 calc R U . . .
H8B H 0.591011 0.279863 0.292633 0.108 Uiso 1 1 calc R U . . .
C9 C 0.4725(5) 0.3209(5) 0.2267(5) 0.092(3) Uani 1 1 d . . . . .
H9A H 0.449638 0.266433 0.216166 0.110 Uiso 1 1 calc R U . . .
H9B H 0.434659 0.355465 0.236589 0.110 Uiso 1 1 calc R U . . .
C10 C 0.4797(6) 0.3515(6) 0.1549(5) 0.099(3) Uani 1 1 d . . . . .
H10A H 0.512151 0.313404 0.141371 0.119 Uiso 1 1 calc R U . . .
H10B H 0.424733 0.354703 0.109691 0.119 Uiso 1 1 calc R U . . .
C11 C 0.5191(6) 0.4320(6) 0.1691(5) 0.101(3) Uani 1 1 d . . . . .
H11A H 0.483538 0.471627 0.176572 0.121 Uiso 1 1 calc R U . . .
H11B H 0.526022 0.448035 0.122749 0.121 Uiso 1 1 calc R U . . .
C12 C 0.6019(6) 0.4306(6) 0.2418(6) 0.107(3) Uani 1 1 d . . . . .
H12A H 0.624806 0.485030 0.251981 0.129 Uiso 1 1 calc R U . . .
H12B H 0.639278 0.396121 0.231204 0.129 Uiso 1 1 calc R U . . .
C13 C 0.8877(7) 0.3118(6) 0.4142(10) 0.097(4) Uani 0.57 1 d D U P A 1
H13 H 0.863568 0.304820 0.355959 0.117 Uiso 0.57 1 calc R U P A 1
C14 C 0.9042(8) 0.2298(7) 0.4479(10) 0.102(3) Uani 0.57 1 d D U P A 1
H14A H 0.852978 0.198849 0.424338 0.123 Uiso 0.57 1 calc R U P A 1
H14B H 0.922363 0.233183 0.505139 0.123 Uiso 0.57 1 calc R U P A 1
C15 C 0.9677(11) 0.1860(7) 0.4342(13) 0.138(9) Uani 0.57 1 d D . P A 1
H15A H 0.982234 0.136313 0.465495 0.166 Uiso 0.57 1 calc R U P A 1
H15B H 0.944387 0.170961 0.378049 0.166 Uiso 0.57 1 calc R U P A 1
C16 C 1.0434(8) 0.2337(11) 0.4557(12) 0.172(12) Uani 0.57 1 d D . P A 1
H16A H 1.073827 0.237595 0.513643 0.206 Uiso 0.57 1 calc R U P A 1
H16B H 1.078366 0.205497 0.437003 0.206 Uiso 0.57 1 calc R U P A 1
C17 C 1.0267(8) 0.3156(10) 0.4218(12) 0.129(8) Uani 0.57 1 d D . P A 1
H17A H 1.007046 0.312113 0.364305 0.155 Uiso 0.57 1 calc R U P A 1
H17B H 1.078076 0.346369 0.444224 0.155 Uiso 0.57 1 calc R U P A 1
C18 C 0.9648(9) 0.3592(7) 0.4376(10) 0.116(7) Uani 0.57 1 d D . P A 1
H18A H 0.951171 0.410088 0.408215 0.139 Uiso 0.57 1 calc R U P A 1
H18B H 0.988620 0.371969 0.494301 0.139 Uiso 0.57 1 calc R U P A 1
C13B C 0.8657(11) 0.2539(8) 0.4416(11) 0.100(4) Uani 0.43 1 d D U P A 2
H13B H 0.914729 0.249375 0.493926 0.119 Uiso 0.43 1 calc R U P A 2
C14B C 0.8323(10) 0.1708(8) 0.4197(12) 0.101(4) Uani 0.43 1 d D U P A 2
H14C H 0.820092 0.149441 0.461419 0.122 Uiso 0.43 1 calc R U P A 2
H14D H 0.780600 0.172935 0.370388 0.122 Uiso 0.43 1 calc R U P A 2
C15B C 0.8903(11) 0.1154(8) 0.4086(11) 0.111(9) Uani 0.43 1 d D . P A 2
H15C H 0.937106 0.104465 0.460360 0.134 Uiso 0.43 1 calc R U P A 2
H15D H 0.862424 0.064320 0.386978 0.134 Uiso 0.43 1 calc R U P A 2
C16B C 0.9211(12) 0.1492(10) 0.3544(12) 0.107(7) Uani 0.43 1 d D U P A 2
H16C H 0.964092 0.113879 0.354654 0.129 Uiso 0.43 1 calc R U P A 2
H16D H 0.875954 0.150150 0.300237 0.129 Uiso 0.43 1 calc R U P A 2
C17B C 0.9548(12) 0.2318(10) 0.3768(13) 0.118(8) Uani 0.43 1 d D U P A 2
H17C H 0.968062 0.253155 0.335770 0.141 Uiso 0.43 1 calc R U P A 2
H17D H 1.005799 0.229611 0.426753 0.141 Uiso 0.43 1 calc R U P A 2
C18B C 0.8952(13) 0.2871(8) 0.3864(12) 0.126(11) Uani 0.43 1 d D . P A 2
H18C H 0.921896 0.339034 0.406656 0.151 Uiso 0.43 1 calc R U P A 2
H18D H 0.848079 0.296317 0.334468 0.151 Uiso 0.43 1 calc R U P A 2
C19 C 0.8006(4) 0.4511(5) 0.6032(5) 0.078(2) Uani 1 1 d . . . . .
H19 H 0.755642 0.486997 0.599172 0.094 Uiso 1 1 calc R U . A 1
C20 C 0.8779(5) 0.5004(5) 0.6331(5) 0.079(2) Uani 1 1 d . . . . .
H20A H 0.921564 0.467864 0.631137 0.095 Uiso 1 1 calc R U . . .
H20B H 0.868234 0.546725 0.597954 0.095 Uiso 1 1 calc R U . . .
C21 C 0.9060(5) 0.5299(5) 0.7161(5) 0.085(2) Uani 1 1 d . . . . .
H21A H 0.959010 0.557211 0.733972 0.102 Uiso 1 1 calc R U . . .
H21B H 0.866351 0.569224 0.716585 0.102 Uiso 1 1 calc R U . . .
C22 C 0.9150(6) 0.4637(5) 0.7726(5) 0.095(3) Uani 1 1 d . . . . .
H22A H 0.930904 0.485969 0.825556 0.114 Uiso 1 1 calc R U . . .
H22B H 0.958112 0.426464 0.776217 0.114 Uiso 1 1 calc R U . . .
C23 C 0.8345(7) 0.4199(5) 0.7436(6) 0.105(3) Uani 1 1 d . . . . .
H23A H 0.791953 0.456943 0.741652 0.125 Uiso 1 1 calc R U . . .
H23B H 0.839839 0.376318 0.780534 0.125 Uiso 1 1 calc R U . . .
C24 C 0.8096(6) 0.3854(5) 0.6615(6) 0.101(3) Uani 1 1 d . . . . .
H24A H 0.851341 0.346909 0.664083 0.121 Uiso 1 1 calc R U . . .
H24B H 0.757375 0.356620 0.643340 0.121 Uiso 1 1 calc R U . . .
C25 C 0.6067(4) 0.5301(4) 0.6504(4) 0.0584(18) Uani 1 1 d . . . . .
C26 C 0.6115(4) 0.4759(4) 0.7086(4) 0.0607(19) Uani 1 1 d . . . . .
C27 C 0.6639(4) 0.4940(4) 0.7873(4) 0.069(2) Uani 1 1 d . . . . .
H27 H 0.667277 0.458147 0.827109 0.083 Uiso 1 1 calc R U . . .
C28 C 0.7111(4) 0.5628(4) 0.8091(4) 0.073(2) Uani 1 1 d . . . . .
C29 C 0.7060(4) 0.6134(4) 0.7486(4) 0.068(2) Uani 1 1 d . . . . .
H29 H 0.739162 0.659718 0.762272 0.082 Uiso 1 1 calc R U . . .
C30 C 0.6547(4) 0.5989(4) 0.6696(4) 0.064(2) Uani 1 1 d . . . . .
C31 C 0.5646(4) 0.3982(4) 0.6879(4) 0.066(2) Uani 1 1 d . . . . .
H31 H 0.527321 0.400164 0.630150 0.079 Uiso 1 1 calc R U . . .
C32 C 0.6218(4) 0.3279(4) 0.7009(4) 0.0636(19) Uani 1 1 d . . . . .
H32A H 0.660947 0.324409 0.757368 0.076 Uiso 1 1 calc R U . . .
H32B H 0.653092 0.336853 0.671157 0.076 Uiso 1 1 calc R U . . .
C33 C 0.5749(4) 0.2492(4) 0.6744(4) 0.066(2) Uani 1 1 d . . . . .
H33A H 0.542490 0.249581 0.616481 0.080 Uiso 1 1 calc R U . . .
H33B H 0.614280 0.204770 0.688611 0.080 Uiso 1 1 calc R U . . .
C34 C 0.5192(5) 0.2350(4) 0.7106(5) 0.082(2) Uani 1 1 d . . . . .
H34A H 0.551893 0.226354 0.767815 0.098 Uiso 1 1 calc R U . . .
H34B H 0.486662 0.186373 0.687675 0.098 Uiso 1 1 calc R U . . .
C35 C 0.4620(6) 0.3058(5) 0.6964(7) 0.102(3) Uani 1 1 d . . . . .
H35A H 0.428084 0.296650 0.723478 0.122 Uiso 1 1 calc R U . . .
H35B H 0.425386 0.311223 0.639468 0.122 Uiso 1 1 calc R U . . .
C36 C 0.5115(5) 0.3828(5) 0.7275(6) 0.087(3) Uani 1 1 d . . . . .
H36A H 0.473894 0.428187 0.717671 0.104 Uiso 1 1 calc R U . . .
H36B H 0.546006 0.378330 0.784926 0.104 Uiso 1 1 calc R U . . .
C37 C 0.7653(6) 0.5799(4) 0.8958(4) 0.090(3) Uani 1 1 d . . . . .
H37 H 0.741230 0.549114 0.924871 0.108 Uiso 1 1 calc R U . . .
C38 C 0.8473(5) 0.5502(5) 0.9238(4) 0.095(3) Uani 1 1 d . . . . .
H38A H 0.873123 0.577224 0.894910 0.114 Uiso 1 1 calc R U . . .
H38B H 0.844939 0.492576 0.912050 0.114 Uiso 1 1 calc R U . . .
C39 C 0.9007(5) 0.5629(5) 1.0130(4) 0.093(3) Uani 1 1 d . . . . .
H39A H 0.881948 0.527204 1.042700 0.112 Uiso 1 1 calc R U . . .
H39B H 0.957898 0.549241 1.027252 0.112 Uiso 1 1 calc R U . . .
C40 C 0.8957(6) 0.6500(5) 1.0354(5) 0.124(4) Uani 1 1 d . . . . .
H40A H 0.922255 0.654066 1.093468 0.149 Uiso 1 1 calc R U . . .
H40B H 0.927189 0.683351 1.016328 0.149 Uiso 1 1 calc R U . . .
C41 C 0.8159(7) 0.6816(5) 1.0057(5) 0.118(4) Uani 1 1 d . . . . .
H41A H 0.819673 0.739655 1.015234 0.141 Uiso 1 1 calc R U . . .
H41B H 0.788773 0.657777 1.034899 0.141 Uiso 1 1 calc R U . . .
C42 C 0.7636(5) 0.6664(4) 0.9180(4) 0.074(2) Uani 1 1 d . . . . .
H42A H 0.706787 0.682017 0.903177 0.089 Uiso 1 1 calc R U . . .
H42B H 0.783416 0.700222 0.887842 0.089 Uiso 1 1 calc R U . . .
C43 C 0.6496(5) 0.6585(4) 0.6082(4) 0.071(2) Uani 1 1 d . . . . .
H43 H 0.614128 0.635154 0.555426 0.086 Uiso 1 1 calc R U . . .
C44 C 0.6099(5) 0.7360(4) 0.6152(4) 0.080(2) Uani 1 1 d . . . . .
H44A H 0.642104 0.758496 0.668443 0.096 Uiso 1 1 calc R U . . .
H44B H 0.554634 0.724362 0.608643 0.096 Uiso 1 1 calc R U . . .
C45 C 0.6040(5) 0.7980(4) 0.5538(4) 0.091(3) Uani 1 1 d . . . . .
H45A H 0.565957 0.778601 0.500750 0.109 Uiso 1 1 calc R U . . .
H45B H 0.581696 0.848207 0.563232 0.109 Uiso 1 1 calc R U . . .
C46 C 0.6852(6) 0.8142(5) 0.5570(5) 0.107(4) Uani 1 1 d . . . . .
H46A H 0.720909 0.840542 0.607374 0.128 Uiso 1 1 calc R U . . .
H46B H 0.678149 0.850870 0.513843 0.128 Uiso 1 1 calc R U . . .
C47 C 0.7259(6) 0.7373(5) 0.5495(6) 0.102(3) Uani 1 1 d . . . . .
H47A H 0.693850 0.714429 0.496452 0.123 Uiso 1 1 calc R U . . .
H47B H 0.781095 0.749541 0.556076 0.123 Uiso 1 1 calc R U . . .
C48 C 0.7318(5) 0.6767(4) 0.6116(5) 0.083(3) Uani 1 1 d . . . . .
H48A H 0.755653 0.626803 0.603755 0.100 Uiso 1 1 calc R U . . .
H48B H 0.768903 0.697609 0.664357 0.100 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 Pb1 O1 93.87(17) . . ?
O2 Pb1 O1 98.65(17) . 3_666 ?
O1 Pb1 O1 69.34(15) . 3_666 ?
O2 Pb1 C1B 27.9(3) . . ?
O1 Pb1 C1B 115.6(4) . . ?
O1 Pb1 C1B 121.5(3) 3_666 . ?
C25 O1 Pb1 125.5(3) . . ?
C25 O1 Pb1 123.8(4) . 3_666 ?
Pb1 O1 Pb1 110.66(15) . 3_666 ?
C1B O2 Pb1 104.5(7) . . ?
C1 O2 Pb1 123.0(5) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 O2 122.4(9) . . ?
C6 C1 O2 117.5(9) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 C7 118.4(9) . . ?
C3 C2 C7 120.5(9) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C13 121.4(9) . . ?
C3 C4 C13 118.6(9) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C19 119.0(8) . . ?
C1 C6 C19 120.4(8) . . ?
O2 C1B C2B 116.4(13) . . ?
O2 C1B C6B 123.2(13) . . ?
C2B C1B C6B 120.0 . . ?
O2 C1B Pb1 47.6(5) . . ?
C2B C1B Pb1 110.1(8) . . ?
C6B C1B Pb1 113.7(8) . . ?
C1B C2B C3B 120.0 . . ?
C1B C2B C7 125.6(12) . . ?
C3B C2B C7 114.2(12) . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B C13B 122.5(11) . . ?
C3B C4B C13B 117.5(11) . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B C19 116.5(11) . . ?
C1B C6B C19 122.2(11) . . ?
C8 C7 C2 117.7(8) . . ?
C8 C7 C12 110.4(7) . . ?
C2 C7 C12 102.1(9) . . ?
C8 C7 C2B 101.4(9) . . ?
C12 C7 C2B 122.3(10) . . ?
C8 C7 H7 108.8 . . ?
C2 C7 H7 108.8 . . ?
C12 C7 H7 108.8 . . ?
C7 C8 C9 112.4(7) . . ?
C7 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C8 111.2(8) . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 112.0(7) . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 C12 110.6(8) . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 C7 112.9(9) . . ?
C11 C12 H12A 109.0 . . ?
C7 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
C7 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C18 112.3(8) . . ?
C14 C13 C4 113.0(7) . . ?
C18 C13 C4 113.4(9) . . ?
C14 C13 H13 105.8 . . ?
C18 C13 H13 105.8 . . ?
C4 C13 H13 105.8 . . ?
C13 C14 C15 113.5(8) . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 C14 113.2(9) . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C15 113.1(8) . . ?
C17 C16 H16A 109.0 . . ?
C15 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C16 C17 C18 112.9(8) . . ?
C16 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 C13 112.6(7) . . ?
C17 C18 H18A 109.1 . . ?
C13 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C13 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C18B C13B C14B 112.5(8) . . ?
C18B C13B C4B 111.3(10) . . ?
C14B C13B C4B 114.0(10) . . ?
C18B C13B H13B 106.1 . . ?
C14B C13B H13B 106.1 . . ?
C4B C13B H13B 106.1 . . ?
C15B C14B C13B 112.6(8) . . ?
C15B C14B H14C 109.1 . . ?
C13B C14B H14C 109.1 . . ?
C15B C14B H14D 109.1 . . ?
C13B C14B H14D 109.1 . . ?
H14C C14B H14D 107.8 . . ?
C16B C15B C14B 112.4(8) . . ?
C16B C15B H15C 109.1 . . ?
C14B C15B H15C 109.1 . . ?
C16B C15B H15D 109.1 . . ?
C14B C15B H15D 109.1 . . ?
H15C C15B H15D 107.9 . . ?
C17B C16B C15B 113.0(9) . . ?
C17B C16B H16C 109.0 . . ?
C15B C16B H16C 109.0 . . ?
C17B C16B H16D 109.0 . . ?
C15B C16B H16D 109.0 . . ?
H16C C16B H16D 107.8 . . ?
C16B C17B C18B 111.9(9) . . ?
C16B C17B H17C 109.2 . . ?
C18B C17B H17C 109.2 . . ?
C16B C17B H17D 109.2 . . ?
C18B C17B H17D 109.2 . . ?
H17C C17B H17D 107.9 . . ?
C13B C18B C17B 112.0(8) . . ?
C13B C18B H18C 109.2 . . ?
C17B C18B H18C 109.2 . . ?
C13B C18B H18D 109.2 . . ?
C17B C18B H18D 109.2 . . ?
H18C C18B H18D 107.9 . . ?
C6B C19 C20 124.0(9) . . ?
C6B C19 C24 98.3(8) . . ?
C20 C19 C24 110.4(7) . . ?
C20 C19 C6 104.0(7) . . ?
C24 C19 C6 118.9(7) . . ?
C20 C19 H19 107.7 . . ?
C24 C19 H19 107.7 . . ?
C6 C19 H19 107.7 . . ?
C21 C20 C19 112.9(7) . . ?
C21 C20 H20A 109.0 . . ?
C19 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C20 112.6(7) . . ?
C22 C21 H21A 109.1 . . ?
C20 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 C23 109.1(7) . . ?
C21 C22 H22A 109.9 . . ?
C23 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
C23 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C22 C23 C24 110.0(8) . . ?
C22 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C19 C24 C23 110.9(7) . . ?
C19 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C19 C24 H24B 109.4 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.0 . . ?
O1 C25 C30 119.6(6) . . ?
O1 C25 C26 118.9(6) . . ?
C30 C25 C26 121.5(5) . . ?
C27 C26 C25 118.1(6) . . ?
C27 C26 C31 120.0(6) . . ?
C25 C26 C31 121.9(6) . . ?
C28 C27 C26 122.2(7) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C27 C28 C29 117.3(6) . . ?
C27 C28 C37 119.6(7) . . ?
C29 C28 C37 123.1(7) . . ?
C30 C29 C28 123.1(7) . . ?
C30 C29 H29 118.5 . . ?
C28 C29 H29 118.5 . . ?
C29 C30 C25 117.7(7) . . ?
C29 C30 C43 119.8(6) . . ?
C25 C30 C43 122.4(5) . . ?
C36 C31 C26 116.1(6) . . ?
C36 C31 C32 110.2(6) . . ?
C26 C31 C32 110.7(6) . . ?
C36 C31 H31 106.4 . . ?
C26 C31 H31 106.4 . . ?
C32 C31 H31 106.4 . . ?
C31 C32 C33 111.6(6) . . ?
C31 C32 H32A 109.3 . . ?
C33 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
C33 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C34 C33 C32 112.8(6) . . ?
C34 C33 H33A 109.0 . . ?
C32 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C32 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 C35 110.9(7) . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 C36 110.2(7) . . ?
C34 C35 H35A 109.6 . . ?
C36 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C36 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C31 C36 C35 110.9(7) . . ?
C31 C36 H36A 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.0 . . ?
C38 C37 C42 112.2(7) . . ?
C38 C37 C28 113.2(7) . . ?
C42 C37 C28 113.5(6) . . ?
C38 C37 H37 105.7 . . ?
C42 C37 H37 105.7 . . ?
C28 C37 H37 105.7 . . ?
C37 C38 C39 113.2(8) . . ?
C37 C38 H38A 108.9 . . ?
C39 C38 H38A 108.9 . . ?
C37 C38 H38B 108.9 . . ?
C39 C38 H38B 108.9 . . ?
H38A C38 H38B 107.8 . . ?
C40 C39 C38 110.4(6) . . ?
C40 C39 H39A 109.6 . . ?
C38 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
C38 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C41 C40 C39 115.3(8) . . ?
C41 C40 H40A 108.5 . . ?
C39 C40 H40A 108.5 . . ?
C41 C40 H40B 108.5 . . ?
C39 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
C40 C41 C42 113.6(9) . . ?
C40 C41 H41A 108.9 . . ?
C42 C41 H41A 108.9 . . ?
C40 C41 H41B 108.9 . . ?
C42 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
C37 C42 C41 112.5(6) . . ?
C37 C42 H42A 109.1 . . ?
C41 C42 H42A 109.1 . . ?
C37 C42 H42B 109.1 . . ?
C41 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C30 C43 C48 113.1(6) . . ?
C30 C43 C44 111.1(7) . . ?
C48 C43 C44 109.5(6) . . ?
C30 C43 H43 107.7 . . ?
C48 C43 H43 107.7 . . ?
C44 C43 H43 107.7 . . ?
C43 C44 C45 112.4(7) . . ?
C43 C44 H44A 109.1 . . ?
C45 C44 H44A 109.1 . . ?
C43 C44 H44B 109.1 . . ?
C45 C44 H44B 109.1 . . ?
H44A C44 H44B 107.9 . . ?
C46 C45 C44 111.8(6) . . ?
C46 C45 H45A 109.3 . . ?
C44 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
C44 C45 H45B 109.3 . . ?
H45A C45 H45B 107.9 . . ?
C45 C46 C47 111.6(7) . . ?
C45 C46 H46A 109.3 . . ?
C47 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
C47 C46 H46B 109.3 . . ?
H46A C46 H46B 108.0 . . ?
C48 C47 C46 110.7(8) . . ?
C48 C47 H47A 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
C43 C48 C47 112.6(7) . . ?
C43 C48 H48A 109.1 . . ?
C47 C48 H48A 109.1 . . ?
C43 C48 H48B 109.1 . . ?
C47 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
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 O2 2.117(6) . ?
Pb1 O1 2.284(4) . ?
Pb1 O1 2.302(4) 3_666 ?
Pb1 C1B 2.774(12) . ?
O1 C25 1.387(7) . ?
O2 C1B 1.340(11) . ?
O2 C1 1.458(9) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 C7 1.531(12) . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 C13 1.512(8) . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C19 1.644(11) . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B C3B 1.3900 . ?
C2B C7 1.583(14) . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.3900 . ?
C4B C13B 1.607(16) . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9500 . ?
C6B C19 1.453(14) . ?
C7 C8 1.507(12) . ?
C7 C12 1.545(13) . ?
C7 H7 1.0000 . ?
C8 C9 1.538(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.527(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.500(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.527(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.493(9) . ?
C13 C18 1.511(9) . ?
C13 H13 1.0000 . ?
C14 C15 1.505(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.497(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.493(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.500(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C13B C18B 1.500(7) . ?
C13B C14B 1.506(9) . ?
C13B H13B 1.0000 . ?
C14B C15B 1.506(7) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.502(9) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B C17B 1.501(9) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.515(9) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19 C20 1.519(10) . ?
C19 C24 1.523(12) . ?
C19 H19 1.0000 . ?
C20 C21 1.510(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.505(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.520(13) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.534(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.401(9) . ?
C25 C26 1.410(9) . ?
C26 C27 1.403(8) . ?
C26 C31 1.516(9) . ?
C27 C28 1.393(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.404(11) . ?
C28 C37 1.523(9) . ?
C29 C30 1.391(9) . ?
C29 H29 0.9500 . ?
C30 C43 1.513(10) . ?
C31 C36 1.509(12) . ?
C31 C32 1.527(9) . ?
C31 H31 1.0000 . ?
C32 C33 1.535(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.498(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.532(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.538(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.446(12) . ?
C37 C42 1.518(9) . ?
C37 H37 1.0000 . ?
C38 C39 1.548(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.540(11) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.418(13) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.527(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C48 1.521(11) . ?
C43 C44 1.530(10) . ?
C43 H43 1.0000 . ?
C44 C45 1.535(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.498(13) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.533(13) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.530(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pb1 O2 C1 C2 84.6(7) . . . . ?
Pb1 O2 C1 C6 -93.0(7) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
O2 C1 C2 C3 -177.5(8) . . . . ?
C6 C1 C2 C7 168.2(9) . . . . ?
O2 C1 C2 C7 -9.2(8) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C7 C2 C3 C4 -168.0(10) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C13 -179.8(3) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C13 C4 C5 C6 179.8(3) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C4 C5 C6 C19 170.9(7) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
O2 C1 C6 C5 177.6(7) . . . . ?
C2 C1 C6 C19 -170.8(7) . . . . ?
O2 C1 C6 C19 6.8(8) . . . . ?
Pb1 O2 C1B C2B 93.8(6) . . . . ?
Pb1 O2 C1B C6B -93.1(9) . . . . ?
O2 C1B C2B C3B 173.3(11) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
Pb1 C1B C2B C3B -135.0(6) . . . . ?
O2 C1B C2B C7 -2.4(11) . . . . ?
C6B C1B C2B C7 -175.8(14) . . . . ?
Pb1 C1B C2B C7 49.3(10) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C7 C2B C3B C4B 176.2(12) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C2B C3B C4B C13B 180.0(2) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C13B C4B C5B C6B -180.0(3) . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C4B C5B C6B C19 -166.9(10) . . . . ?
O2 C1B C6B C5B -172.8(11) . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
Pb1 C1B C6B C5B 133.5(7) . . . . ?
O2 C1B C6B C19 -6.7(13) . . . . ?
C2B C1B C6B C19 166.1(11) . . . . ?
Pb1 C1B C6B C19 -60.4(10) . . . . ?
C1 C2 C7 C8 -103.7(9) . . . . ?
C3 C2 C7 C8 64.5(11) . . . . ?
C1 C2 C7 C12 135.4(7) . . . . ?
C3 C2 C7 C12 -56.4(8) . . . . ?
C1B C2B C7 C8 -116.0(9) . . . . ?
C3B C2B C7 C8 68.0(9) . . . . ?
C1B C2B C7 C12 120.9(10) . . . . ?
C3B C2B C7 C12 -55.1(12) . . . . ?
C2 C7 C8 C9 -169.5(9) . . . . ?
C12 C7 C8 C9 -53.0(10) . . . . ?
C2B C7 C8 C9 176.1(9) . . . . ?
C7 C8 C9 C10 54.4(10) . . . . ?
C8 C9 C10 C11 -55.3(10) . . . . ?
C9 C10 C11 C12 55.3(11) . . . . ?
C10 C11 C12 C7 -54.8(11) . . . . ?
C8 C7 C12 C11 53.5(10) . . . . ?
C2 C7 C12 C11 179.4(8) . . . . ?
C2B C7 C12 C11 172.4(10) . . . . ?
C5 C4 C13 C14 75.5(12) . . . . ?
C3 C4 C13 C14 -104.7(12) . . . . ?
C5 C4 C13 C18 -53.8(11) . . . . ?
C3 C4 C13 C18 126.0(11) . . . . ?
C18 C13 C14 C15 -50.0(18) . . . . ?
C4 C13 C14 C15 -179.7(14) . . . . ?
C13 C14 C15 C16 49.1(19) . . . . ?
C14 C15 C16 C17 -49(2) . . . . ?
C15 C16 C17 C18 50.7(19) . . . . ?
C16 C17 C18 C13 -51.7(18) . . . . ?
C14 C13 C18 C17 51.2(17) . . . . ?
C4 C13 C18 C17 -179.2(12) . . . . ?
C5B C4B C13B C18B -114.6(13) . . . . ?
C3B C4B C13B C18B 65.5(13) . . . . ?
C5B C4B C13B C14B 116.8(13) . . . . ?
C3B C4B C13B C14B -63.1(13) . . . . ?
C18B C13B C14B C15B 51.8(18) . . . . ?
C4B C13B C14B C15B 179.8(14) . . . . ?
C13B C14B C15B C16B -50.7(18) . . . . ?
C14B C15B C16B C17B 51.4(19) . . . . ?
C15B C16B C17B C18B -52.4(19) . . . . ?
C14B C13B C18B C17B -52.7(19) . . . . ?
C4B C13B C18B C17B 177.9(15) . . . . ?
C16B C17B C18B C13B 52.9(19) . . . . ?
C5B C6B C19 C20 50.9(12) . . . . ?
C1B C6B C19 C20 -115.7(10) . . . . ?
C5B C6B C19 C24 -70.7(8) . . . . ?
C1B C6B C19 C24 122.7(8) . . . . ?
C5 C6 C19 C20 56.3(7) . . . . ?
C1 C6 C19 C20 -132.8(6) . . . . ?
C5 C6 C19 C24 -67.0(9) . . . . ?
C1 C6 C19 C24 103.9(8) . . . . ?
C6B C19 C20 C21 -167.3(10) . . . . ?
C24 C19 C20 C21 -51.5(9) . . . . ?
C6 C19 C20 C21 179.9(7) . . . . ?
C19 C20 C21 C22 53.6(10) . . . . ?
C20 C21 C22 C23 -56.7(10) . . . . ?
C21 C22 C23 C24 59.4(10) . . . . ?
C6B C19 C24 C23 -174.4(10) . . . . ?
C20 C19 C24 C23 54.5(10) . . . . ?
C6 C19 C24 C23 174.5(8) . . . . ?
C22 C23 C24 C19 -59.5(10) . . . . ?
Pb1 O1 C25 C30 113.0(6) . . . . ?
Pb1 O1 C25 C30 -69.6(8) 3_666 . . . ?
Pb1 O1 C25 C26 -67.2(8) . . . . ?
Pb1 O1 C25 C26 110.2(6) 3_666 . . . ?
O1 C25 C26 C27 -177.5(6) . . . . ?
C30 C25 C26 C27 2.3(10) . . . . ?
O1 C25 C26 C31 5.0(10) . . . . ?
C30 C25 C26 C31 -175.2(7) . . . . ?
C25 C26 C27 C28 -0.6(11) . . . . ?
C31 C26 C27 C28 177.0(7) . . . . ?
C26 C27 C28 C29 -1.5(11) . . . . ?
C26 C27 C28 C37 178.5(7) . . . . ?
C27 C28 C29 C30 2.0(12) . . . . ?
C37 C28 C29 C30 -178.0(8) . . . . ?
C28 C29 C30 C25 -0.4(11) . . . . ?
C28 C29 C30 C43 176.9(7) . . . . ?
O1 C25 C30 C29 178.0(6) . . . . ?
C26 C25 C30 C29 -1.8(11) . . . . ?
O1 C25 C30 C43 0.8(11) . . . . ?
C26 C25 C30 C43 -179.0(7) . . . . ?
C27 C26 C31 C36 56.1(9) . . . . ?
C25 C26 C31 C36 -126.4(8) . . . . ?
C27 C26 C31 C32 -70.5(9) . . . . ?
C25 C26 C31 C32 107.0(7) . . . . ?
C36 C31 C32 C33 54.5(8) . . . . ?
C26 C31 C32 C33 -175.7(6) . . . . ?
C31 C32 C33 C34 -53.2(8) . . . . ?
C32 C33 C34 C35 53.6(9) . . . . ?
C33 C34 C35 C36 -55.9(10) . . . . ?
C26 C31 C36 C35 175.3(7) . . . . ?
C32 C31 C36 C35 -57.9(9) . . . . ?
C34 C35 C36 C31 58.7(10) . . . . ?
C27 C28 C37 C38 92.6(10) . . . . ?
C29 C28 C37 C38 -87.4(9) . . . . ?
C27 C28 C37 C42 -137.9(8) . . . . ?
C29 C28 C37 C42 42.1(12) . . . . ?
C42 C37 C38 C39 53.5(11) . . . . ?
C28 C37 C38 C39 -176.3(7) . . . . ?
C37 C38 C39 C40 -50.4(12) . . . . ?
C38 C39 C40 C41 48.3(14) . . . . ?
C39 C40 C41 C42 -48.7(13) . . . . ?
C38 C37 C42 C41 -52.1(12) . . . . ?
C28 C37 C42 C41 177.9(9) . . . . ?
C40 C41 C42 C37 49.6(12) . . . . ?
C29 C30 C43 C48 55.8(9) . . . . ?
C25 C30 C43 C48 -127.0(7) . . . . ?
C29 C30 C43 C44 -67.8(9) . . . . ?
C25 C30 C43 C44 109.4(7) . . . . ?
C30 C43 C44 C45 179.8(6) . . . . ?
C48 C43 C44 C45 54.2(8) . . . . ?
C43 C44 C45 C46 -54.9(8) . . . . ?
C44 C45 C46 C47 54.3(9) . . . . ?
C45 C46 C47 C48 -54.7(9) . . . . ?
C30 C43 C48 C47 -179.8(7) . . . . ?
C44 C43 C48 C47 -55.3(9) . . . . ?
C46 C47 C48 C43 55.9(9) . . . . ?
