#------------------------------------------------------------------------------
#$Date: 2020-11-04 22:05:47 +0200 (Wed, 04 Nov 2020) $
#$Revision: 258732 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/57/7705737.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_7705737
loop_
_publ_author_name
'Lange, Jaclyn L.'
'Davey, Patrick R. W. J.'
'Ma, Michelle T.'
'White, Jonathan M.'
'Morgenstern, Alfred'
'Bruchertseifer, Frank'
'Blower, Philip J.'
'Paterson, Brett M.'
_publ_section_title
;
 An octadentate bis(semicarbazone) macrocycle: a potential chelator for
 lead and bismuth radiopharmaceuticals.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14962
_journal_page_last               14974
_journal_paper_doi               10.1039/d0dt02673e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C18 H37 Cl2 N10 O12.5 Pb'
_chemical_formula_weight         871.66
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-05-31 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                95.581(2)
_cell_angle_beta                 108.614(2)
_cell_angle_gamma                99.640(2)
_cell_formula_units_Z            4
_cell_length_a                   12.2202(3)
_cell_length_b                   15.0117(3)
_cell_length_c                   18.5855(6)
_cell_measurement_reflns_used    16286
_cell_measurement_temperature    130.01(10)
_cell_measurement_theta_max      37.3480
_cell_measurement_theta_min      3.4040
_cell_volume                     3143.75(15)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    SHELXT
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21194
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.266
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.610
_exptl_absorpt_correction_T_max  0.312
_exptl_absorpt_correction_T_min  0.155
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.551
_exptl_crystal_size_mid          0.351
_exptl_crystal_size_min          0.322
_refine_diff_density_max         2.047
_refine_diff_density_min         -1.531
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.049(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1594
_refine_ls_number_reflns         15154
_refine_ls_number_restraints     2323
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0273P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0717
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                14517
_reflns_number_total             15154
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02673e2.cif
_cod_data_source_block           shelx_CCDC2
_cod_original_formula_sum        'C18 H37 Cl2 N10 O12.50 Pb'
_cod_database_code               7705737
_shelx_shelxl_version_number     2016/6
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.575
_oxdiff_exptl_absorpt_empirical_full_max 2.096
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'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
C1 C 0.6649(9) 0.6584(8) 0.8120(8) 0.016(2) Uani 1 1 d . U . . .
H1A H 0.627839 0.641115 0.756715 0.020 Uiso 1 1 calc R U . . .
H1B H 0.740160 0.699603 0.822016 0.020 Uiso 1 1 calc R U . . .
O7 O 0.8553(7) 0.7206(6) 0.2823(5) 0.0184(17) Uani 1 1 d . U . . .
C2 C 0.5875(9) 0.7088(7) 0.8426(8) 0.015(2) Uani 1 1 d . U . . .
H2A H 0.626221 0.729124 0.897514 0.017 Uiso 1 1 calc R U . . .
H2B H 0.577859 0.762623 0.818274 0.017 Uiso 1 1 calc R U . . .
C3 C 0.4129(11) 0.6929(8) 0.8793(9) 0.021(2) Uani 1 1 d . U . . .
H3A H 0.328642 0.667585 0.859387 0.025 Uiso 1 1 calc R U . . .
H3B H 0.424598 0.758326 0.878760 0.025 Uiso 1 1 calc R U . . .
C4 C 0.4635(11) 0.6760(8) 0.9620(8) 0.020(2) Uani 1 1 d . U . . .
H4A H 0.547484 0.702602 0.982413 0.025 Uiso 1 1 calc R U . . .
H4B H 0.426013 0.705872 0.993361 0.025 Uiso 1 1 calc R U . . .
C5 C 0.5245(10) 0.5617(8) 1.0383(8) 0.022(2) Uani 1 1 d . U . . .
H5A H 0.495553 0.501541 1.048265 0.027 Uiso 1 1 calc R U . . .
H5B H 0.522841 0.606433 1.079077 0.027 Uiso 1 1 calc R U . . .
C6 C 0.6519(11) 0.5685(9) 1.0429(9) 0.022(2) Uani 1 1 d . U . . .
H6A H 0.683422 0.629072 1.035048 0.027 Uiso 1 1 calc R U . . .
H6B H 0.698882 0.559481 1.093570 0.027 Uiso 1 1 calc R U . . .
C7 C 0.7754(10) 0.5229(8) 0.9709(9) 0.021(2) Uani 1 1 d . U . . .
H7A H 0.790689 0.469193 0.945456 0.025 Uiso 1 1 calc R U . . .
H7B H 0.837933 0.542451 1.020401 0.025 Uiso 1 1 calc R U . . .
C8 C 0.7775(9) 0.5990(8) 0.9225(8) 0.019(2) Uani 1 1 d . U . . .
H8A H 0.766350 0.653661 0.949308 0.023 Uiso 1 1 calc R U . . .
H8B H 0.854485 0.613133 0.916847 0.023 Uiso 1 1 calc R U . . .
C9 C 0.7303(9) 0.5154(8) 0.7958(8) 0.020(2) Uani 1 1 d . U . . .
H9A H 0.795881 0.552457 0.786398 0.024 Uiso 1 1 calc R U . . .
H9B H 0.759666 0.467739 0.823115 0.024 Uiso 1 1 calc R U . . .
C10 C 0.6384(10) 0.4718(7) 0.7202(8) 0.018(2) Uani 1 1 d . U . . .
C11 C 0.6840(12) 0.4361(10) 0.6604(10) 0.035(4) Uani 1 1 d . U . . .
H11A H 0.640548 0.375018 0.637350 0.052 Uiso 1 1 calc R U . . .
H11B H 0.766149 0.435432 0.683645 0.052 Uiso 1 1 calc R U . . .
H11C H 0.674752 0.474800 0.621608 0.052 Uiso 1 1 calc R U . . .
C12 C 0.3286(10) 0.4059(8) 0.6396(8) 0.017(2) Uani 1 1 d . U . . .
C13 C 0.3196(10) 0.5408(7) 0.9592(8) 0.018(3) Uani 1 1 d . U . . .
H13A H 0.268275 0.562213 0.915836 0.022 Uiso 1 1 calc R U . . .
H13B H 0.306685 0.565891 1.005162 0.022 Uiso 1 1 calc R U . . .
C14 C 0.2863(10) 0.4387(7) 0.9480(8) 0.014(2) Uani 1 1 d . U . . .
C15 C 0.1766(10) 0.4016(8) 0.9649(8) 0.019(3) Uani 1 1 d . U . . .
H15A H 0.128252 0.351649 0.925111 0.029 Uiso 1 1 calc R U . . .
H15B H 0.133309 0.449032 0.966689 0.029 Uiso 1 1 calc R U . . .
H15C H 0.198097 0.380292 1.013520 0.029 Uiso 1 1 calc R U . . .
C16 C 0.3843(10) 0.2506(7) 0.8819(8) 0.018(3) Uani 1 1 d . U . . .
C17 C 0.3953(10) 0.6462(8) 0.7492(8) 0.020(2) Uani 1 1 d . U . . .
H17A H 0.319920 0.606950 0.739860 0.031 Uiso 1 1 calc R U . . .
H17B H 0.432322 0.622147 0.715449 0.031 Uiso 1 1 calc R U . . .
H17C H 0.384361 0.706457 0.739857 0.031 Uiso 1 1 calc R U . . .
C18 C 0.6535(13) 0.4083(9) 1.0098(10) 0.027(3) Uani 1 1 d . U . . .
H18A H 0.649505 0.361784 0.969251 0.041 Uiso 1 1 calc R U . . .
H18B H 0.584245 0.394344 1.023901 0.041 Uiso 1 1 calc R U . . .
H18C H 0.722457 0.410545 1.053675 0.041 Uiso 1 1 calc R U . . .
C19 C 0.9208(10) 0.0210(8) 0.6097(8) 0.017(2) Uani 1 1 d . U . . .
H19A H 0.918016 -0.026981 0.569797 0.021 Uiso 1 1 calc R U . . .
H19B H 0.950267 0.079269 0.596981 0.021 Uiso 1 1 calc R U . . .
C20 C 0.7955(10) 0.0183(9) 0.6114(8) 0.020(3) Uani 1 1 d . U . . .
H20A H 0.744246 0.023250 0.560655 0.025 Uiso 1 1 calc R U . . .
H20B H 0.766064 -0.040493 0.623481 0.025 Uiso 1 1 calc R U . . .
C21 C 0.6775(9) 0.0700(8) 0.6814(8) 0.020(2) Uani 1 1 d . U . . .
H21A H 0.613193 0.051761 0.632590 0.023 Uiso 1 1 calc R U . . .
H21B H 0.666202 0.125020 0.707552 0.023 Uiso 1 1 calc R U . . .
C22 C 0.6729(9) -0.0064(8) 0.7304(8) 0.017(2) Uani 1 1 d . U . . .
H22A H 0.595208 -0.020197 0.735012 0.020 Uiso 1 1 calc R U . . .
H22B H 0.685077 -0.061343 0.704665 0.020 Uiso 1 1 calc R U . . .
C23 C 0.7836(10) -0.0623(8) 0.8427(9) 0.023(3) Uani 1 1 d . U . . .
H23A H 0.707945 -0.101716 0.835059 0.028 Uiso 1 1 calc R U . . .
H23B H 0.824624 -0.044697 0.897709 0.028 Uiso 1 1 calc R U . . .
C24 C 0.8560(10) -0.1156(7) 0.8082(9) 0.022(3) Uani 1 1 d . U . . .
H24A H 0.861688 -0.171529 0.829994 0.027 Uiso 1 1 calc R U . . .
H24B H 0.815342 -0.132660 0.753125 0.027 Uiso 1 1 calc R U . . .
C25 C 1.0316(11) -0.1033(8) 0.7720(9) 0.024(2) Uani 1 1 d . U . . .
H25A H 1.020390 -0.168572 0.773170 0.028 Uiso 1 1 calc R U . . .
H25B H 1.115880 -0.077923 0.792107 0.028 Uiso 1 1 calc R U . . .
C26 C 0.9851(11) -0.0892(8) 0.6912(9) 0.022(2) Uani 1 1 d . U . . .
H26A H 0.901547 -0.116985 0.669884 0.026 Uiso 1 1 calc R U . . .
H26B H 1.024712 -0.119745 0.661633 0.026 Uiso 1 1 calc R U . . .
C27 C 1.1238(9) 0.0401(7) 0.6862(8) 0.015(2) Uani 1 1 d . U . . .
H27A H 1.131771 0.013337 0.638929 0.017 Uiso 1 1 calc R U . . .
H27B H 1.176238 0.017640 0.728332 0.017 Uiso 1 1 calc R U . . .
C28 C 1.1628(9) 0.1422(7) 0.6966(7) 0.013(2) Uani 1 1 d . U . . .
C29 C 1.2672(10) 0.1774(8) 0.6763(9) 0.022(3) Uani 1 1 d . U . . .
H29A H 1.243164 0.180082 0.622220 0.033 Uiso 1 1 calc R U . . .
H29B H 1.321793 0.137402 0.688563 0.033 Uiso 1 1 calc R U . . .
H29C H 1.304541 0.237611 0.704873 0.033 Uiso 1 1 calc R U . . .
C30 C 1.0711(9) 0.3333(7) 0.7619(7) 0.013(2) Uani 1 1 d . U . . .
C31 C 0.7248(10) 0.0764(8) 0.8593(8) 0.017(2) Uani 1 1 d . U . . .
H31A H 0.664192 0.037828 0.872301 0.020 Uiso 1 1 calc R U . . .
H31B H 0.688497 0.121181 0.831198 0.020 Uiso 1 1 calc R U . . .
C32 C 0.8166(10) 0.1254(7) 0.9312(8) 0.014(2) Uani 1 1 d . U . . .
C33 C 0.7773(11) 0.1676(9) 0.9924(9) 0.029(3) Uani 1 1 d . U . . .
H33A H 0.785096 0.130293 1.032110 0.043 Uiso 1 1 calc R U . . .
H33B H 0.696141 0.171908 0.970421 0.043 Uiso 1 1 calc R U . . .
H33C H 0.825296 0.227744 1.013904 0.043 Uiso 1 1 calc R U . . .
C34 C 1.1261(10) 0.1819(8) 1.0088(8) 0.016(2) Uani 1 1 d . U . . .
C35 C 0.7979(12) 0.1795(10) 0.6368(10) 0.024(3) Uani 1 1 d . U . . .
H35A H 0.870215 0.193118 0.626050 0.036 Uiso 1 1 calc R U . . .
H35B H 0.796984 0.227526 0.674508 0.036 Uiso 1 1 calc R U . . .
H35C H 0.732131 0.174836 0.590365 0.036 Uiso 1 1 calc R U . . .
C36 C 1.0527(10) -0.0551(9) 0.9037(9) 0.027(3) Uani 1 1 d . U . . .
H36A H 1.013394 -0.033564 0.936994 0.041 Uiso 1 1 calc R U . . .
H36B H 1.125977 -0.012925 0.913171 0.041 Uiso 1 1 calc R U . . .
H36C H 1.068016 -0.114232 0.913448 0.041 Uiso 1 1 calc R U . . .
C37 C 0.2296(10) 0.9779(9) 0.1213(8) 0.025(2) Uani 1 1 d . U . . .
H37A H 0.166350 1.011403 0.109854 0.030 Uiso 1 1 calc R U . . .
H37B H 0.195516 0.914546 0.097736 0.030 Uiso 1 1 calc R U . . .
C38 C 0.3202(11) 1.0171(9) 0.0852(9) 0.022(2) Uani 1 1 d . U . . .
H38A H 0.280347 1.015313 0.030618 0.026 Uiso 1 1 calc R U . . .
H38B H 0.354324 1.080610 0.108357 0.026 Uiso 1 1 calc R U . . .
C39 C 0.5137(10) 1.0176(8) 0.0760(8) 0.019(2) Uani 1 1 d . U . . .
H39A H 0.481836 1.040636 0.028283 0.023 Uiso 1 1 calc R U . . .
H39B H 0.563752 0.976592 0.068115 0.023 Uiso 1 1 calc R U . . .
C40 C 0.5875(11) 1.0976(8) 0.1394(8) 0.020(2) Uani 1 1 d . U . . .
H40A H 0.648580 1.131069 0.123515 0.024 Uiso 1 1 calc R U . . .
H40B H 0.537400 1.138960 0.146509 0.024 Uiso 1 1 calc R U . . .
C41 C 0.6743(10) 1.1437(8) 0.2779(8) 0.023(3) Uani 1 1 d . U . . .
H41A H 0.712068 1.199052 0.265134 0.027 Uiso 1 1 calc R U . . .
H41B H 0.730730 1.128648 0.322668 0.027 Uiso 1 1 calc R U . . .
C43 C 0.3923(11) 1.0919(9) 0.3252(9) 0.027(3) Uani 1 1 d . U . . .
H43A H 0.396877 1.152273 0.351386 0.033 Uiso 1 1 calc R U . . .
H43B H 0.365140 1.047192 0.353375 0.033 Uiso 1 1 calc R U . . .
C44 C 0.3027(11) 1.0777(8) 0.2445(9) 0.027(3) Uani 1 1 d . U . . .
H44A H 0.229427 1.092111 0.247147 0.032 Uiso 1 1 calc R U . . .
H44B H 0.332110 1.119105 0.214680 0.032 Uiso 1 1 calc R U . . .
C45 C 0.1943(10) 0.9246(8) 0.2296(9) 0.024(3) Uani 1 1 d . U . . .
H45A H 0.116890 0.936571 0.203969 0.028 Uiso 1 1 calc R U . . .
H45B H 0.213115 0.942736 0.284448 0.028 Uiso 1 1 calc R U . . .
C46 C 0.1866(9) 0.8223(8) 0.2142(8) 0.018(2) Uani 1 1 d . U . . .
C47 C 0.0832(10) 0.7615(9) 0.2228(9) 0.028(3) Uani 1 1 d . U . . .
H47A H 0.051970 0.711108 0.180976 0.042 Uiso 1 1 calc R U . . .
H47B H 0.023281 0.795670 0.222375 0.042 Uiso 1 1 calc R U . . .
H47C H 0.107710 0.738590 0.270618 0.042 Uiso 1 1 calc R U . . .
C48 C 0.3532(9) 0.6679(8) 0.1768(7) 0.016(2) Uani 1 1 d . U . . .
C49 C 0.7503(9) 1.0352(8) 0.2125(8) 0.019(2) Uani 1 1 d . U . . .
H49A H 0.812083 1.087480 0.217186 0.022 Uiso 1 1 calc R U . . .
H49B H 0.733303 0.997106 0.163411 0.022 Uiso 1 1 calc R U . . .
C50 C 0.7958(10) 0.9813(7) 0.2756(8) 0.015(2) Uani 1 1 d . U . . .
C51 C 0.9198(9) 0.9684(8) 0.2922(8) 0.020(3) Uani 1 1 d . U . . .
H51A H 0.971493 1.011335 0.336521 0.030 Uiso 1 1 calc R U . . .
H51B H 0.943709 0.978552 0.248663 0.030 Uiso 1 1 calc R U . . .
H51C H 0.923723 0.907203 0.301878 0.030 Uiso 1 1 calc R U . . .
C52 C 0.6822(10) 0.8646(8) 0.3994(8) 0.014(2) Uani 1 1 d . U . . .
C53 C 0.3738(12) 0.8741(8) 0.0451(9) 0.028(3) Uani 1 1 d . U . . .
H53A H 0.308316 0.839650 0.055359 0.042 Uiso 1 1 calc R U . . .
H53B H 0.437159 0.841735 0.055675 0.042 Uiso 1 1 calc R U . . .
H53C H 0.349541 0.882064 -0.007898 0.042 Uiso 1 1 calc R U . . .
C54 C 0.5851(11) 1.0779(8) 0.4045(8) 0.023(2) Uani 1 1 d . U . . .
H54A H 0.660166 1.066345 0.404834 0.035 Uiso 1 1 calc R U . . .
H54B H 0.545635 1.029079 0.422859 0.035 Uiso 1 1 calc R U . . .
H54C H 0.597014 1.134731 0.437369 0.035 Uiso 1 1 calc R U . . .
C55 C 0.8600(9) 0.4191(7) 0.3541(8) 0.017(2) Uani 1 1 d . U . . .
H55A H 0.917191 0.402983 0.397857 0.020 Uiso 1 1 calc R U . . .
H55B H 0.831643 0.366553 0.313348 0.020 Uiso 1 1 calc R U . . .
C56 C 0.7587(10) 0.4386(7) 0.3766(8) 0.018(2) Uani 1 1 d . U . . .
H56A H 0.699649 0.452400 0.332506 0.022 Uiso 1 1 calc R U . . .
H56B H 0.722809 0.384543 0.392090 0.022 Uiso 1 1 calc R U . . .
C57 C 0.8512(11) 0.4862(8) 0.5145(8) 0.020(2) Uani 1 1 d . U . . .
H57A H 0.898657 0.442861 0.506829 0.025 Uiso 1 1 calc R U . . .
H57B H 0.789944 0.454924 0.531386 0.025 Uiso 1 1 calc R U . . .
C58 C 0.9291(11) 0.5655(9) 0.5772(8) 0.023(3) Uani 1 1 d . U . . .
H58A H 0.880858 0.606894 0.587250 0.028 Uiso 1 1 calc R U . . .
H58B H 0.963269 0.541807 0.624212 0.028 Uiso 1 1 calc R U . . .
C59 C 1.1225(11) 0.5665(9) 0.5661(9) 0.020(2) Uani 1 1 d . U . . .
H59A H 1.089388 0.502266 0.545307 0.025 Uiso 1 1 calc R U . . .
H59B H 1.164833 0.571074 0.620645 0.025 Uiso 1 1 calc R U . . .
C60 C 1.2086(10) 0.6021(8) 0.5279(8) 0.020(2) Uani 1 1 d . U . . .
H60A H 1.243449 0.665838 0.549778 0.023 Uiso 1 1 calc R U . . .
H60B H 1.271601 0.568384 0.539259 0.023 Uiso 1 1 calc R U . . .
C61 C 1.1306(10) 0.4979(7) 0.4051(8) 0.018(2) Uani 1 1 d . U . . .
H61A H 1.103863 0.457119 0.436299 0.022 Uiso 1 1 calc R U . . .
H61B H 1.202676 0.483350 0.400422 0.022 Uiso 1 1 calc R U . . .
C62 C 1.0381(9) 0.4830(8) 0.3267(8) 0.016(2) Uani 1 1 d . U . . .
H62A H 1.064992 0.524929 0.296363 0.019 Uiso 1 1 calc R U . . .
H62B H 1.029505 0.421224 0.301644 0.019 Uiso 1 1 calc R U . . .
C63 C 0.6876(10) 0.5484(8) 0.4424(8) 0.018(2) Uani 1 1 d . U . . .
H63A H 0.627332 0.495862 0.439760 0.021 Uiso 1 1 calc R U . . .
H63B H 0.705875 0.587983 0.490974 0.021 Uiso 1 1 calc R U . . .
C64 C 0.6402(9) 0.5982(7) 0.3792(8) 0.015(2) Uani 1 1 d . U . . .
C65 C 0.5121(10) 0.6054(9) 0.3594(9) 0.028(3) Uani 1 1 d . U . . .
H65A H 0.503038 0.663825 0.344248 0.042 Uiso 1 1 calc R U . . .
H65B H 0.488535 0.599297 0.403513 0.042 Uiso 1 1 calc R U . . .
H65C H 0.463633 0.557560 0.317759 0.042 Uiso 1 1 calc R U . . .
C66 C 0.7493(10) 0.7200(7) 0.2547(8) 0.017(2) Uani 1 1 d . U . . .
C67 C 1.2385(9) 0.6511(7) 0.4163(8) 0.019(2) Uani 1 1 d . U . . .
H67A H 1.219033 0.629590 0.361884 0.023 Uiso 1 1 calc R U . . .
H67B H 1.317251 0.642044 0.442598 0.023 Uiso 1 1 calc R U . . .
C68 C 1.2406(9) 0.7525(7) 0.4273(8) 0.016(2) Uani 1 1 d . U . . .
C69 C 1.3418(10) 0.8106(9) 0.4141(9) 0.029(3) Uani 1 1 d . U . . .
H69A H 1.320450 0.866304 0.398717 0.044 Uiso 1 1 calc R U . . .
H69B H 1.361229 0.778051 0.374322 0.044 Uiso 1 1 calc R U . . .
H69C H 1.408988 0.824773 0.460741 0.044 Uiso 1 1 calc R U . . .
C70 C 1.0710(10) 0.9043(7) 0.4689(8) 0.017(2) Uani 1 1 d . U . . .
C71 C 1.0714(13) 0.7070(9) 0.6038(9) 0.028(3) Uani 1 1 d . U . . .
H71A H 1.009874 0.741064 0.595656 0.042 Uiso 1 1 calc R U . . .
H71B H 1.134726 0.739004 0.589989 0.042 Uiso 1 1 calc R U . . .
H71C H 1.100399 0.700174 0.656962 0.042 Uiso 1 1 calc R U . . .
C72 C 0.8461(10) 0.5045(8) 0.2490(8) 0.019(2) Uani 1 1 d . U . . .
H72A H 0.840605 0.451412 0.213739 0.028 Uiso 1 1 calc R U . . .
H72B H 0.881133 0.558282 0.233726 0.028 Uiso 1 1 calc R U . . .
H72C H 0.768466 0.509132 0.248557 0.028 Uiso 1 1 calc R U . . .
N1 N 0.6868(8) 0.5749(6) 0.8464(7) 0.0159(18) Uani 1 1 d . U . . .
N2 N 0.4695(8) 0.6509(6) 0.8284(7) 0.0153(17) Uani 1 1 d . U . . .
N3 N 0.4445(8) 0.5757(6) 0.9664(7) 0.0170(18) Uani 1 1 d . U . . .
N4 N 0.6603(8) 0.4980(6) 0.9832(7) 0.0182(18) Uani 1 1 d . U . . .
N5 N 0.5293(8) 0.4674(6) 0.7145(6) 0.0176(19) Uani 1 1 d . U . . .
N6 N 0.4446(8) 0.4268(6) 0.6438(7) 0.019(2) Uani 1 1 d . U . . .
H6 H 0.464264 0.415251 0.603893 0.022 Uiso 1 1 calc R U . . .
N7 N 0.2506(9) 0.3734(7) 0.5689(7) 0.024(2) Uani 1 1 d . U . . .
H7C H 0.176457 0.358841 0.561994 0.028 Uiso 1 1 calc R U . . .
H7D H 0.274695 0.366974 0.530317 0.028 Uiso 1 1 calc R U . . .
N8 N 0.3496(8) 0.3946(6) 0.9236(6) 0.0153(19) Uani 1 1 d . U . . .
N9 N 0.3190(8) 0.3001(6) 0.9124(6) 0.014(2) Uani 1 1 d . U . . .
H9 H 0.260924 0.272765 0.924193 0.017 Uiso 1 1 calc R U . . .
N10 N 0.3598(9) 0.1609(6) 0.8844(7) 0.025(3) Uani 1 1 d . U . . .
H10A H 0.394766 0.124624 0.865504 0.030 Uiso 1 1 calc R U . . .
H10B H 0.309065 0.139595 0.904875 0.030 Uiso 1 1 calc R U . . .
N11 N 1.0016(8) 0.0087(6) 0.6831(6) 0.0140(17) Uani 1 1 d . U . . .
N12 N 0.9767(8) -0.0621(6) 0.8226(7) 0.0166(18) Uani 1 1 d . U . . .
N13 N 0.7637(8) 0.0198(6) 0.8084(7) 0.0159(18) Uani 1 1 d . U . . .
N14 N 0.7892(7) 0.0905(6) 0.6670(6) 0.0150(17) Uani 1 1 d . U . . .
N15 N 1.1022(8) 0.1906(6) 0.7222(6) 0.0139(19) Uani 1 1 d . U . . .
N16 N 1.1338(8) 0.2847(6) 0.7305(6) 0.016(2) Uani 1 1 d . U . . .
H16 H 1.190073 0.311134 0.716611 0.019 Uiso 1 1 calc R U . . .
N17 N 1.0962(9) 0.4249(6) 0.7586(7) 0.024(3) Uani 1 1 d . U . . .
H17D H 1.058062 0.460962 0.774501 0.029 Uiso 1 1 calc R U . . .
H17E H 1.150095 0.446273 0.740602 0.029 Uiso 1 1 calc R U . . .
N18 N 0.9244(8) 0.1263(7) 0.9378(6) 0.0172(19) Uani 1 1 d . U . . .
N19 N 1.0113(8) 0.1664(7) 1.0059(7) 0.025(3) Uani 1 1 d . U . . .
H19 H 0.993987 0.181577 1.046162 0.030 Uiso 1 1 calc R U . . .
N20 N 1.2043(9) 0.2112(7) 1.0803(7) 0.024(2) Uani 1 1 d . U . . .
H20C H 1.278832 0.221537 1.087850 0.028 Uiso 1 1 calc R U . . .
H20D H 1.179870 0.219540 1.118499 0.028 Uiso 1 1 calc R U . . .
N21 N 0.2796(8) 0.9824(6) 0.2057(7) 0.0196(18) Uani 1 1 d . U . . .
N22 N 0.4150(8) 0.9661(7) 0.0955(7) 0.0196(19) Uani 1 1 d . U . . .
N23 N 0.6428(8) 1.0683(7) 0.2127(6) 0.0161(17) Uani 1 1 d . U . . .
N24 N 0.5129(8) 1.0834(7) 0.3262(7) 0.0184(19) Uani 1 1 d . U . . .
N25 N 0.7260(8) 0.9525(6) 0.3089(6) 0.0152(18) Uani 1 1 d . U . . .
N26 N 0.7636(8) 0.9029(7) 0.3680(6) 0.020(2) Uani 1 1 d . U . . .
H26 H 0.835454 0.896163 0.384610 0.024 Uiso 1 1 calc R U . . .
N27 N 0.7265(8) 0.8250(6) 0.4597(6) 0.020(2) Uani 1 1 d . U . . .
H27C H 0.680671 0.797972 0.481344 0.024 Uiso 1 1 calc R U . . .
H27D H 0.800990 0.826289 0.477155 0.024 Uiso 1 1 calc R U . . .
N28 N 0.2718(8) 0.7961(6) 0.1972(7) 0.020(2) Uani 1 1 d . U . . .
N29 N 0.2590(8) 0.7010(6) 0.1822(7) 0.021(2) Uani 1 1 d . U . . .
H29 H 0.193349 0.664701 0.176533 0.025 Uiso 1 1 calc R U . . .
N30 N 0.3322(9) 0.5766(6) 0.1582(7) 0.024(3) Uani 1 1 d . U . . .
H30A H 0.388274 0.550254 0.155312 0.029 Uiso 1 1 calc R U . . .
H30B H 0.262589 0.544469 0.149016 0.029 Uiso 1 1 calc R U . . .
N31 N 0.7955(8) 0.5164(6) 0.4405(7) 0.0143(17) Uani 1 1 d . U . . .
N32 N 0.9201(8) 0.4964(7) 0.3274(6) 0.0161(18) Uani 1 1 d . U . . .
N33 N 1.1556(7) 0.5946(6) 0.4439(6) 0.0156(17) Uani 1 1 d . U . . .
N34 N 1.0243(9) 0.6162(7) 0.5559(7) 0.0186(18) Uani 1 1 d . U . . .
N36 N 0.6697(8) 0.6796(6) 0.2856(6) 0.0141(18) Uani 1 1 d . U . . .
H36 H 0.596797 0.683536 0.268246 0.017 Uiso 1 1 calc R U . . .
N37 N 0.7024(8) 0.7579(6) 0.1927(6) 0.018(2) Uani 1 1 d . U . . .
H37C H 0.747022 0.784396 0.169992 0.021 Uiso 1 1 calc R U . . .
H37D H 0.627606 0.755795 0.175517 0.021 Uiso 1 1 calc R U . . .
N38 N 1.1581(7) 0.7795(6) 0.4445(6) 0.0149(19) Uani 1 1 d . U . . .
N39 N 1.1644(8) 0.8728(6) 0.4562(6) 0.019(2) Uani 1 1 d . U . . .
H39 H 1.225248 0.910545 0.455680 0.023 Uiso 1 1 calc R U . . .
N40 N 1.0930(9) 0.9946(6) 0.4894(7) 0.025(2) Uani 1 1 d . U . . .
H40C H 1.040191 1.020279 0.498997 0.030 Uiso 1 1 calc R U . . .
H40D H 1.159975 1.027383 0.493084 0.030 Uiso 1 1 calc R U . . .
O1 O 0.2992(7) 0.4168(6) 0.6981(6) 0.0196(17) Uani 1 1 d . U . . .
O2 O 0.4548(7) 0.2880(5) 0.8541(6) 0.0219(19) Uani 1 1 d . U . . .
O3 O 0.9956(7) 0.2987(5) 0.7868(6) 0.0204(18) Uani 1 1 d . U . . .
O4 O 1.1531(7) 0.1684(5) 0.9521(5) 0.0175(16) Uani 1 1 d . U . . .
O5 O 0.4522(7) 0.7179(5) 0.1907(6) 0.024(2) Uani 1 1 d . U . . .
O6 O 0.5755(6) 0.8652(6) 0.3714(6) 0.0197(17) Uani 1 1 d . U . . .
N35 N 0.7093(8) 0.6332(6) 0.3443(7) 0.0148(18) Uani 1 1 d . U . . .
O8 O 0.9781(7) 0.8527(5) 0.4623(6) 0.025(2) Uani 1 1 d . U . . .
O9 O 0.1145(8) 0.6345(7) 0.7851(7) 0.034(2) Uani 1 1 d . U . . .
O10 O 0.0270(7) 0.5567(5) 0.8612(6) 0.026(2) Uani 1 1 d . U . . .
O11 O 0.1484(8) 0.7025(6) 0.9107(7) 0.040(3) Uani 1 1 d . U . . .
O12 O -0.0378(8) 0.6864(7) 0.8191(8) 0.045(3) Uani 1 1 d . U . . .
O13 O 0.9722(8) 0.4008(8) 0.0298(6) 0.038(2) Uani 1 1 d . U . . .
O14 O 0.9522(7) 0.3740(6) 0.1453(5) 0.033(2) Uani 1 1 d . U . . .
O15 O 1.0390(8) 0.5228(6) 0.1352(6) 0.048(3) Uani 1 1 d . U . . .
O16 O 1.1414(6) 0.4037(6) 0.1364(5) 0.036(2) Uani 1 1 d . U . . .
O17 O 0.4324(8) 0.3421(7) 0.0934(6) 0.034(2) Uani 1 1 d . U . . .
O18 O 0.4178(9) 0.3242(8) 0.2126(7) 0.049(3) Uani 1 1 d . U . . .
O19 O 0.6001(8) 0.3319(6) 0.1944(7) 0.038(3) Uani 1 1 d . U . . .
O20 O 0.5228(8) 0.4635(6) 0.1954(7) 0.036(2) Uani 1 1 d . U . . .
O21 O 0.4608(10) 0.4317(7) 0.4903(7) 0.056(3) Uani 1 1 d . U . . .
O22 O 0.4560(13) 0.3459(8) 0.3787(8) 0.090(4) Uani 1 1 d . U . . .
O23 O 0.5412(11) 0.2994(8) 0.4874(9) 0.094(4) Uani 1 1 d . U . . .
O24 O 0.3467(10) 0.2869(7) 0.4527(8) 0.078(4) Uani 1 1 d . U . . .
O25 O 0.3346(8) 0.9546(7) 0.8643(7) 0.034(2) Uani 1 1 d . U . . .
O26 O 0.4892(9) 0.9032(7) 0.8375(8) 0.045(2) Uani 1 1 d . U . . .
O27 O 0.4179(7) 1.0248(6) 0.7816(6) 0.027(2) Uani 1 1 d . U . . .
O28 O 0.3020(8) 0.8751(6) 0.7423(7) 0.040(3) Uani 1 1 d . U . . .
O29 O 0.5949(8) 0.7685(6) 0.6602(6) 0.033(2) Uani 1 1 d . U . . .
O30 O 0.5507(8) 0.7296(8) 0.5266(7) 0.042(2) Uani 1 1 d . U . . .
O31 O 0.5755(13) 0.6180(7) 0.6063(7) 0.066(4) Uani 1 1 d . U . . .
O32 O 0.7399(10) 0.7308(10) 0.6123(8) 0.063(4) Uani 1 1 d . U . . .
O33 O 0.0198(8) 0.2392(8) 0.5533(7) 0.046(3) Uani 1 1 d . U . . .
O34 O 0.0156(9) 0.2667(7) 0.4308(7) 0.039(3) Uani 1 1 d . U . . .
O35 O -0.0794(9) 0.1247(6) 0.4466(7) 0.042(3) Uani 1 1 d . U . . .
O36 O -0.1560(8) 0.2540(6) 0.4625(7) 0.035(3) Uani 1 1 d . U . . .
O37 O 0.8435(9) 0.8285(7) 0.9905(6) 0.037(2) Uani 1 1 d . U . . .
O38 O 0.6974(10) 0.8548(11) 1.0403(9) 0.073(4) Uani 1 1 d . U . . .
O39 O 0.8810(10) 0.8597(10) 1.1235(7) 0.063(3) Uani 1 1 d . U . . .
O40 O 0.8468(18) 0.9710(8) 1.0499(10) 0.107(6) Uani 1 1 d . U . . .
O41 O 0.2177(11) 0.1048(9) 0.4149(9) 0.096(5) Uani 1 1 d . . . . .
O42 O 0.3790(7) 0.0021(6) 0.5363(6) 0.043(2) Uani 1 1 d . . . . .
O43 O 0.4772(8) 0.1897(7) 0.6005(6) 0.036(3) Uani 1 1 d . . . . .
O44 O 0.5924(7) 0.2604(6) 0.7620(6) 0.030(2) Uani 1 1 d . . . . .
O45 O 0.3868(8) 0.8525(7) 0.6153(7) 0.038(3) Uani 1 1 d . . . . .
O46 O 0.0600(8) 0.7479(8) 0.0381(7) 0.042(3) Uani 1 1 d . . . . .
O47 O 0.2280(16) 0.3460(14) 0.2836(13) 0.159(8) Uani 1 1 d . . . . .
O48 O 0.0022(17) 0.2007(13) 0.1624(11) 0.046(4) Uani 0.567(18) 1 d . U P A 1
O48A O 0.001(2) 0.1227(15) 0.1464(13) 0.043(4) Uani 0.433(18) 1 d . U P A 2
O49 O 0.0934(11) 0.1999(7) 0.3095(7) 0.063(3) Uani 1 1 d . . . . .
O50 O 0.8365(7) 0.3231(6) 0.8608(5) 0.028(2) Uani 1 1 d . . . . .
Cl1 Cl 0.0625(2) 0.6458(2) 0.8435(2) 0.0238(8) Uani 1 1 d . U . . .
Cl2 Cl 1.0242(2) 0.4256(2) 0.11073(18) 0.0264(6) Uani 1 1 d . U . . .
Cl3 Cl 0.4936(3) 0.3647(2) 0.1743(2) 0.0226(7) Uani 1 1 d . U . . .
Cl4 Cl 0.4480(3) 0.3396(2) 0.4520(2) 0.0441(9) Uani 1 1 d . U . . .
Cl5 Cl 0.3861(2) 0.93959(19) 0.8064(2) 0.0241(8) Uani 1 1 d . U . . .
Cl6 Cl 0.6158(3) 0.7111(2) 0.6018(2) 0.0221(7) Uani 1 1 d . U . . .
Cl7 Cl 0.8178(3) 0.8787(2) 1.0502(2) 0.0238(7) Uani 1 1 d . U . . .
Cl8 Cl -0.0509(2) 0.2201(2) 0.4728(2) 0.0197(7) Uani 1 1 d . U . . .
Pb1 Pb 0.48997(3) 0.48639(2) 0.85364(2) 0.01141(11) Uani 1 1 d . U . . .
Pb2 Pb 0.96216(3) 0.10409(2) 0.79709(2) 0.01164(11) Uani 1 1 d . U . . .
Pb3 Pb 0.49091(3) 0.93370(2) 0.23833(2) 0.01408(11) Uani 1 1 d . U . . .
Pb4 Pb 0.94540(3) 0.64744(2) 0.41386(2) 0.01263(11) Uani 1 1 d . U . . .
C42 C 0.5673(10) 1.1618(7) 0.2980(8) 0.020(2) Uani 1 1 d . U . . .
H42A H 0.591553 1.215720 0.337201 0.024 Uiso 1 1 calc R U . . .
H42B H 0.509085 1.174151 0.252683 0.024 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N1 C1 C2 113.7(10) . . ?
N1 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C66 O7 Pb4 121.4(8) . . ?
N2 C2 C1 112.3(9) . . ?
N2 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
N2 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
N2 C3 C4 112.0(10) . . ?
N2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N3 C4 C3 111.5(10) . . ?
N3 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
N3 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
N3 C5 C6 115.7(11) . . ?
N3 C5 H5A 108.3 . . ?
C6 C5 H5A 108.3 . . ?
N3 C5 H5B 108.3 . . ?
C6 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
N4 C6 C5 110.6(10) . . ?
N4 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
N4 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N4 C7 C8 112.4(10) . . ?
N4 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N4 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
N1 C8 C7 112.8(9) . . ?
N1 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 N1 114.1(9) . . ?
C10 C9 H9A 108.7 . . ?
N1 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
N1 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
N5 C10 C11 127.4(12) . . ?
N5 C10 C9 117.1(11) . . ?
C11 C10 C9 115.5(10) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C12 N7 123.1(11) . . ?
O1 C12 N6 121.8(12) . . ?
N7 C12 N6 115.0(11) . . ?
N3 C13 C14 113.2(9) . . ?
N3 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
N3 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.8 . . ?
N8 C14 C13 117.2(9) . . ?
N8 C14 C15 128.0(10) . . ?
C13 C14 C15 114.7(9) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 N10 125.3(11) . . ?
O2 C16 N9 121.1(10) . . ?
N10 C16 N9 113.6(10) . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N11 C19 C20 112.0(10) . . ?
N11 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
N11 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
N14 C20 C19 113.5(9) . . ?
N14 C20 H20A 108.9 . . ?
C19 C20 H20A 108.9 . . ?
N14 C20 H20B 108.9 . . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
N14 C21 C22 112.7(10) . . ?
N14 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
N14 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
N13 C22 C21 112.0(9) . . ?
N13 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
N13 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
N13 C23 C24 112.3(11) . . ?
N13 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
N13 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
N12 C24 C23 112.5(9) . . ?
N12 C24 H24A 109.1 . . ?
C23 C24 H24A 109.1 . . ?
N12 C24 H24B 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
N12 C25 C26 114.5(11) . . ?
N12 C25 H25A 108.6 . . ?
C26 C25 H25A 108.6 . . ?
N12 C25 H25B 108.6 . . ?
C26 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 N11 112.7(11) . . ?
C25 C26 H26A 109.1 . . ?
N11 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
N11 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
N11 C27 C28 114.2(9) . . ?
N11 C27 H27A 108.7 . . ?
C28 C27 H27A 108.7 . . ?
N11 C27 H27B 108.7 . . ?
C28 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
N15 C28 C29 126.1(10) . . ?
N15 C28 C27 117.0(9) . . ?
C29 C28 C27 116.9(9) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 C30 N16 123.9(10) . . ?
O3 C30 N17 123.1(10) . . ?
N16 C30 N17 112.9(9) . . ?
N13 C31 C32 116.2(9) . . ?
N13 C31 H31A 108.2 . . ?
C32 C31 H31A 108.2 . . ?
N13 C31 H31B 108.2 . . ?
C32 C31 H31B 108.2 . . ?
H31A C31 H31B 107.4 . . ?
N18 C32 C31 117.5(10) . . ?
N18 C32 C33 124.8(12) . . ?
C31 C32 C33 117.7(10) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 C34 N20 124.2(11) . . ?
O4 C34 N19 122.4(13) . . ?
N20 C34 N19 113.4(11) . . ?
N14 C35 H35A 109.5 . . ?
N14 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N14 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N12 C36 H36A 109.5 . . ?
N12 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N12 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N21 C37 C38 113.8(10) . . ?
N21 C37 H37A 108.8 . . ?
C38 C37 H37A 108.8 . . ?
N21 C37 H37B 108.8 . . ?
C38 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
N22 C38 C37 112.2(12) . . ?
N22 C38 H38A 109.2 . . ?
C37 C38 H38A 109.2 . . ?
N22 C38 H38B 109.2 . . ?
C37 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
N22 C39 C40 111.6(10) . . ?
N22 C39 H39A 109.3 . . ?
C40 C39 H39A 109.3 . . ?
N22 C39 H39B 109.3 . . ?
C40 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
N23 C40 C39 112.8(10) . . ?
N23 C40 H40A 109.0 . . ?
C39 C40 H40A 109.0 . . ?
N23 C40 H40B 109.0 . . ?
C39 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
N23 C41 C42 112.8(9) . . ?
N23 C41 H41A 109.0 . . ?
C42 C41 H41A 109.0 . . ?
N23 C41 H41B 109.0 . . ?
C42 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
N24 C43 C44 113.2(10) . . ?
N24 C43 H43A 108.9 . . ?
C44 C43 H43A 108.9 . . ?
N24 C43 H43B 108.9 . . ?
C44 C43 H43B 108.9 . . ?
H43A C43 H43B 107.8 . . ?
N21 C44 C43 111.2(11) . . ?
N21 C44 H44A 109.4 . . ?
C43 C44 H44A 109.4 . . ?
N21 C44 H44B 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
N21 C45 C46 116.5(10) . . ?
N21 C45 H45A 108.2 . . ?
C46 C45 H45A 108.2 . . ?
N21 C45 H45B 108.2 . . ?
C46 C45 H45B 108.2 . . ?
H45A C45 H45B 107.3 . . ?
N28 C46 C47 126.1(11) . . ?
N28 C46 C45 117.0(9) . . ?
C47 C46 C45 116.9(9) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O5 C48 N30 122.8(10) . . ?
O5 C48 N29 122.8(10) . . ?
N30 C48 N29 114.4(9) . . ?
N23 C49 C50 114.4(10) . . ?
N23 C49 H49A 108.7 . . ?
C50 C49 H49A 108.7 . . ?
N23 C49 H49B 108.7 . . ?
C50 C49 H49B 108.7 . . ?
H49A C49 H49B 107.6 . . ?
N25 C50 C51 127.1(12) . . ?
N25 C50 C49 116.4(10) . . ?
C51 C50 C49 116.6(10) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O6 C52 N27 123.2(11) . . ?
O6 C52 N26 122.1(12) . . ?
N27 C52 N26 114.7(10) . . ?
N22 C53 H53A 109.5 . . ?
N22 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N22 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N24 C54 H54A 109.5 . . ?
N24 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N24 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N32 C55 C56 114.1(9) . . ?
N32 C55 H55A 108.7 . . ?
C56 C55 H55A 108.7 . . ?
N32 C55 H55B 108.7 . . ?
C56 C55 H55B 108.7 . . ?
H55A C55 H55B 107.6 . . ?
N31 C56 C55 112.1(9) . . ?
N31 C56 H56A 109.2 . . ?
C55 C56 H56A 109.2 . . ?
N31 C56 H56B 109.2 . . ?
C55 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
N31 C57 C58 112.7(10) . . ?
N31 C57 H57A 109.1 . . ?
C58 C57 H57A 109.1 . . ?
N31 C57 H57B 109.1 . . ?
C58 C57 H57B 109.1 . . ?
H57A C57 H57B 107.8 . . ?
N34 C58 C57 112.3(11) . . ?
N34 C58 H58A 109.1 . . ?
C57 C58 H58A 109.1 . . ?
N34 C58 H58B 109.1 . . ?
C57 C58 H58B 109.1 . . ?
H58A C58 H58B 107.9 . . ?
N34 C59 C60 113.8(11) . . ?
N34 C59 H59A 108.8 . . ?
C60 C59 H59A 108.8 . . ?
N34 C59 H59B 108.8 . . ?
C60 C59 H59B 108.8 . . ?
H59A C59 H59B 107.7 . . ?
N33 C60 C59 113.9(10) . . ?
N33 C60 H60A 108.8 . . ?
C59 C60 H60A 108.8 . . ?
N33 C60 H60B 108.8 . . ?
C59 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
N33 C61 C62 111.2(10) . . ?
N33 C61 H61A 109.4 . . ?
C62 C61 H61A 109.4 . . ?
N33 C61 H61B 109.4 . . ?
C62 C61 H61B 109.4 . . ?
H61A C61 H61B 108.0 . . ?
N32 C62 C61 114.1(10) . . ?
N32 C62 H62A 108.7 . . ?
C61 C62 H62A 108.7 . . ?
N32 C62 H62B 108.7 . . ?
C61 C62 H62B 108.7 . . ?
H62A C62 H62B 107.6 . . ?
C64 C63 N31 113.1(10) . . ?
C64 C63 H63A 109.0 . . ?
N31 C63 H63A 109.0 . . ?
C64 C63 H63B 109.0 . . ?
N31 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
N35 C64 C63 118.8(10) . . ?
N35 C64 C65 124.2(12) . . ?
C63 C64 C65 117.0(10) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O7 C66 N37 123.4(11) . . ?
O7 C66 N36 121.8(13) . . ?
N37 C66 N36 114.8(10) . . ?
N33 C67 C68 115.4(9) . . ?
N33 C67 H67A 108.4 . . ?
C68 C67 H67A 108.4 . . ?
N33 C67 H67B 108.4 . . ?
C68 C67 H67B 108.4 . . ?
H67A C67 H67B 107.5 . . ?
N38 C68 C69 126.9(11) . . ?
N38 C68 C67 118.7(9) . . ?
C69 C68 C67 114.4(9) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O8 C70 N40 124.2(11) . . ?
O8 C70 N39 122.3(10) . . ?
N40 C70 N39 113.5(9) . . ?
N34 C71 H71A 109.5 . . ?
N34 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N34 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N32 C72 H72A 109.5 . . ?
N32 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N32 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C8 N1 C1 110.7(9) . . ?
C8 N1 C9 108.1(9) . . ?
C1 N1 C9 108.9(10) . . ?
C8 N1 Pb1 110.8(7) . . ?
C1 N1 Pb1 108.8(6) . . ?
C9 N1 Pb1 109.6(6) . . ?
C17 N2 C2 109.8(9) . . ?
C17 N2 C3 108.2(9) . . ?
C2 N2 C3 109.2(9) . . ?
C17 N2 Pb1 108.8(7) . . ?
C2 N2 Pb1 110.0(7) . . ?
C3 N2 Pb1 110.8(7) . . ?
C5 N3 C13 111.1(10) . . ?
C5 N3 C4 109.2(10) . . ?
C13 N3 C4 109.5(9) . . ?
C5 N3 Pb1 108.2(7) . . ?
C13 N3 Pb1 109.0(7) . . ?
C4 N3 Pb1 109.8(7) . . ?
C18 N4 C7 108.2(10) . . ?
C18 N4 C6 109.4(11) . . ?
C7 N4 C6 110.1(9) . . ?
C18 N4 Pb1 109.8(8) . . ?
C7 N4 Pb1 109.0(8) . . ?
C6 N4 Pb1 110.3(8) . . ?
C10 N5 N6 116.5(10) . . ?
C10 N5 Pb1 114.9(9) . . ?
N6 N5 Pb1 125.4(6) . . ?
C12 N6 N5 118.0(10) . . ?
C12 N6 H6 121.0 . . ?
N5 N6 H6 121.0 . . ?
C12 N7 H7C 120.0 . . ?
C12 N7 H7D 120.0 . . ?
H7C N7 H7D 120.0 . . ?
C14 N8 N9 117.7(9) . . ?
C14 N8 Pb1 117.0(7) . . ?
N9 N8 Pb1 122.3(6) . . ?
C16 N9 N8 118.4(8) . . ?
C16 N9 H9 120.8 . . ?
N8 N9 H9 120.8 . . ?
C16 N10 H10A 120.0 . . ?
C16 N10 H10B 120.0 . . ?
H10A N10 H10B 120.0 . . ?
C19 N11 C27 109.2(9) . . ?
C19 N11 C26 110.4(10) . . ?
C27 N11 C26 107.9(9) . . ?
C19 N11 Pb2 109.5(6) . . ?
C27 N11 Pb2 110.2(7) . . ?
C26 N11 Pb2 109.6(7) . . ?
C25 N12 C36 109.4(10) . . ?
C25 N12 C24 111.0(9) . . ?
C36 N12 C24 111.3(10) . . ?
C25 N12 Pb2 109.3(7) . . ?
C36 N12 Pb2 107.1(7) . . ?
C24 N12 Pb2 108.6(7) . . ?
C31 N13 C23 106.7(10) . . ?
C31 N13 C22 111.2(9) . . ?
C23 N13 C22 109.8(9) . . ?
C31 N13 Pb2 111.3(6) . . ?
C23 N13 Pb2 108.8(6) . . ?
C22 N13 Pb2 109.0(7) . . ?
C20 N14 C21 110.7(9) . . ?
C20 N14 C35 109.7(11) . . ?
C21 N14 C35 108.7(9) . . ?
C20 N14 Pb2 109.4(8) . . ?
C21 N14 Pb2 108.3(8) . . ?
C35 N14 Pb2 110.0(7) . . ?
C28 N15 N16 118.4(9) . . ?
C28 N15 Pb2 116.5(7) . . ?
N16 N15 Pb2 122.5(6) . . ?
C30 N16 N15 116.3(8) . . ?
C30 N16 H16 121.8 . . ?
N15 N16 H16 121.8 . . ?
C30 N17 H17D 120.0 . . ?
C30 N17 H17E 120.0 . . ?
H17D N17 H17E 120.0 . . ?
C32 N18 N19 118.8(10) . . ?
C32 N18 Pb2 113.8(9) . . ?
N19 N18 Pb2 123.6(6) . . ?
N18 N19 C34 118.7(11) . . ?
N18 N19 H19 120.7 . . ?
C34 N19 H19 120.7 . . ?
C34 N20 H20C 120.0 . . ?
C34 N20 H20D 120.0 . . ?
H20C N20 H20D 120.0 . . ?
C45 N21 C44 109.8(9) . . ?
C45 N21 C37 108.1(9) . . ?
C44 N21 C37 109.9(11) . . ?
C45 N21 Pb3 114.4(7) . . ?
C44 N21 Pb3 106.7(7) . . ?
C37 N21 Pb3 107.8(7) . . ?
C38 N22 C39 110.4(10) . . ?
C38 N22 C53 112.2(10) . . ?
C39 N22 C53 107.4(10) . . ?
C38 N22 Pb3 110.2(9) . . ?
C39 N22 Pb3 110.5(8) . . ?
C53 N22 Pb3 106.0(9) . . ?
C40 N23 C41 111.3(10) . . ?
C40 N23 C49 110.3(10) . . ?
C41 N23 C49 109.4(9) . . ?
C40 N23 Pb3 110.4(6) . . ?
C41 N23 Pb3 106.0(7) . . ?
C49 N23 Pb3 109.4(7) . . ?
C54 N24 C42 110.9(10) . . ?
C54 N24 C43 108.9(10) . . ?
C42 N24 C43 110.6(10) . . ?
C54 N24 Pb3 108.8(7) . . ?
C42 N24 Pb3 109.9(7) . . ?
C43 N24 Pb3 107.6(7) . . ?
C50 N25 N26 118.8(9) . . ?
C50 N25 Pb3 119.9(9) . . ?
N26 N25 Pb3 117.9(6) . . ?
C52 N26 N25 118.1(9) . . ?
C52 N26 H26 121.0 . . ?
N25 N26 H26 121.0 . . ?
C52 N27 H27C 120.0 . . ?
C52 N27 H27D 120.0 . . ?
H27C N27 H27D 120.0 . . ?
C46 N28 N29 114.5(9) . . ?
C46 N28 Pb3 116.1(7) . . ?
N29 N28 Pb3 126.7(6) . . ?
C48 N29 N28 117.9(8) . . ?
C48 N29 H29 121.0 . . ?
N28 N29 H29 121.0 . . ?
C48 N30 H30A 120.0 . . ?
C48 N30 H30B 120.0 . . ?
H30A N30 H30B 120.0 . . ?
C56 N31 C57 110.1(9) . . ?
C56 N31 C63 107.6(9) . . ?
C57 N31 C63 108.9(9) . . ?
C56 N31 Pb4 108.3(7) . . ?
C57 N31 Pb4 110.8(6) . . ?
C63 N31 Pb4 111.0(7) . . ?
C72 N32 C55 109.5(9) . . ?
C72 N32 C62 109.3(9) . . ?
C55 N32 C62 111.2(9) . . ?
C72 N32 Pb4 106.8(7) . . ?
C55 N32 Pb4 110.5(7) . . ?
C62 N32 Pb4 109.4(6) . . ?
C67 N33 C60 108.5(9) . . ?
C67 N33 C61 109.0(9) . . ?
C60 N33 C61 111.1(10) . . ?
C67 N33 Pb4 113.2(7) . . ?
C60 N33 Pb4 107.5(6) . . ?
C61 N33 Pb4 107.4(6) . . ?
C58 N34 C71 110.3(10) . . ?
C58 N34 C59 111.1(10) . . ?
C71 N34 C59 108.5(11) . . ?
C58 N34 Pb4 111.1(8) . . ?
C71 N34 Pb4 105.4(9) . . ?
C59 N34 Pb4 110.3(8) . . ?
N35 N36 C66 117.9(9) . . ?
N35 N36 H36 121.0 . . ?
C66 N36 H36 121.0 . . ?
C66 N37 H37C 120.0 . . ?
C66 N37 H37D 120.0 . . ?
H37C N37 H37D 120.0 . . ?
C68 N38 N39 117.3(8) . . ?
C68 N38 Pb4 117.1(7) . . ?
N39 N38 Pb4 123.1(6) . . ?
C70 N39 N38 118.8(8) . . ?
C70 N39 H39 120.6 . . ?
N38 N39 H39 120.6 . . ?
C70 N40 H40C 120.0 . . ?
C70 N40 H40D 120.0 . . ?
H40C N40 H40D 120.0 . . ?
C12 O1 Pb1 119.0(7) . . ?
C16 O2 Pb1 120.0(7) . . ?
C30 O3 Pb2 119.5(7) . . ?
C34 O4 Pb2 119.6(8) . . ?
C48 O5 Pb3 120.0(7) . . ?
C52 O6 Pb3 120.6(8) . . ?
C64 N35 N36 121.0(9) . . ?
C64 N35 Pb4 117.4(8) . . ?
N36 N35 Pb4 119.9(6) . . ?
C70 O8 Pb4 120.0(7) . . ?
O12 Cl1 O11 108.9(7) . . ?
O12 Cl1 O9 112.0(8) . . ?
O11 Cl1 O9 109.3(6) . . ?
O12 Cl1 O10 109.2(6) . . ?
O11 Cl1 O10 109.5(7) . . ?
O9 Cl1 O10 107.8(6) . . ?
O13 Cl2 O14 108.5(6) . . ?
O13 Cl2 O15 111.9(7) . . ?
O14 Cl2 O15 110.6(5) . . ?
O13 Cl2 O16 109.7(5) . . ?
O14 Cl2 O16 108.7(5) . . ?
O15 Cl2 O16 107.3(5) . . ?
O19 Cl3 O17 110.3(7) . . ?
O19 Cl3 O18 110.5(7) . . ?
O17 Cl3 O18 108.3(6) . . ?
O19 Cl3 O20 108.5(6) . . ?
O17 Cl3 O20 108.6(7) . . ?
O18 Cl3 O20 110.6(7) . . ?
O24 Cl4 O23 108.3(9) . . ?
O24 Cl4 O22 115.6(8) . . ?
O23 Cl4 O22 103.7(9) . . ?
O24 Cl4 O21 108.8(6) . . ?
O23 Cl4 O21 112.6(8) . . ?
O22 Cl4 O21 107.8(7) . . ?
O25 Cl5 O26 109.1(8) . . ?
O25 Cl5 O27 109.5(6) . . ?
O26 Cl5 O27 109.7(6) . . ?
O25 Cl5 O28 109.2(6) . . ?
O26 Cl5 O28 109.4(7) . . ?
O27 Cl5 O28 109.9(7) . . ?
O31 Cl6 O29 108.8(7) . . ?
O31 Cl6 O32 111.5(9) . . ?
O29 Cl6 O32 109.4(7) . . ?
O31 Cl6 O30 108.9(7) . . ?
O29 Cl6 O30 109.6(7) . . ?
O32 Cl6 O30 108.6(7) . . ?
O40 Cl7 O38 108.5(11) . . ?
O40 Cl7 O39 108.8(11) . . ?
O38 Cl7 O39 107.0(9) . . ?
O40 Cl7 O37 110.2(7) . . ?
O38 Cl7 O37 110.8(7) . . ?
O39 Cl7 O37 111.4(7) . . ?
O35 Cl8 O36 110.1(6) . . ?
O35 Cl8 O33 109.9(7) . . ?
O36 Cl8 O33 109.0(7) . . ?
O35 Cl8 O34 110.2(7) . . ?
O36 Cl8 O34 109.2(7) . . ?
O33 Cl8 O34 108.4(6) . . ?
N2 Pb1 N1 70.5(3) . . ?
N2 Pb1 N4 108.5(3) . . ?
N1 Pb1 N4 70.0(3) . . ?
N2 Pb1 N3 69.5(3) . . ?
N1 Pb1 N3 108.2(3) . . ?
N4 Pb1 N3 69.9(3) . . ?
N2 Pb1 N8 119.1(3) . . ?
N1 Pb1 N8 155.1(3) . . ?
N4 Pb1 N8 85.1(3) . . ?
N3 Pb1 N8 60.3(3) . . ?
N2 Pb1 N5 84.8(3) . . ?
N1 Pb1 N5 61.2(3) . . ?
N4 Pb1 N5 121.2(3) . . ?
N3 Pb1 N5 154.3(3) . . ?
N8 Pb1 N5 138.4(3) . . ?
N2 Pb1 O2 166.0(3) . . ?
N1 Pb1 O2 119.6(3) . . ?
N4 Pb1 O2 84.9(3) . . ?
N3 Pb1 O2 112.9(3) . . ?
N8 Pb1 O2 56.4(2) . . ?
N5 Pb1 O2 91.9(3) . . ?
N2 Pb1 O1 87.5(3) . . ?
N1 Pb1 O1 113.9(3) . . ?
N4 Pb1 O1 163.7(3) . . ?
N3 Pb1 O1 120.9(3) . . ?
N8 Pb1 O1 90.2(3) . . ?
N5 Pb1 O1 55.1(2) . . ?
O2 Pb1 O1 79.5(3) . . ?
N12 Pb2 N14 107.1(3) . . ?
N12 Pb2 N13 70.2(3) . . ?
N14 Pb2 N13 70.2(3) . . ?
N12 Pb2 N11 68.9(3) . . ?
N14 Pb2 N11 69.2(3) . . ?
N13 Pb2 N11 108.3(3) . . ?
N12 Pb2 N15 118.9(3) . . ?
N14 Pb2 N15 84.8(3) . . ?
N13 Pb2 N15 155.0(3) . . ?
N11 Pb2 N15 60.2(3) . . ?
N12 Pb2 N18 84.8(3) . . ?
N14 Pb2 N18 121.1(3) . . ?
N13 Pb2 N18 60.1(3) . . ?
N11 Pb2 N18 153.7(3) . . ?
N15 Pb2 N18 139.7(3) . . ?
N12 Pb2 O3 168.6(3) . . ?
N14 Pb2 O3 83.1(3) . . ?
N13 Pb2 O3 119.0(3) . . ?
N11 Pb2 O3 111.5(3) . . ?
N15 Pb2 O3 55.8(2) . . ?
N18 Pb2 O3 94.4(3) . . ?
N12 Pb2 O4 86.7(3) . . ?
N14 Pb2 O4 165.6(3) . . ?
N13 Pb2 O4 112.1(3) . . ?
N11 Pb2 O4 121.2(3) . . ?
N15 Pb2 O4 92.2(3) . . ?
N18 Pb2 O4 54.8(2) . . ?
O3 Pb2 O4 83.6(2) . . ?
N24 Pb3 N22 106.7(3) . . ?
N24 Pb3 N23 70.3(3) . . ?
N22 Pb3 N23 68.0(3) . . ?
N24 Pb3 N21 70.5(3) . . ?
N22 Pb3 N21 69.2(3) . . ?
N23 Pb3 N21 108.1(3) . . ?
N24 Pb3 N25 85.7(3) . . ?
N22 Pb3 N25 118.1(3) . . ?
N23 Pb3 N25 60.1(3) . . ?
N21 Pb3 N25 156.2(3) . . ?
N24 Pb3 O6 85.6(3) . . ?
N22 Pb3 O6 167.5(3) . . ?
N23 Pb3 O6 115.9(3) . . ?
N21 Pb3 O6 118.3(3) . . ?
N25 Pb3 O6 59.6(3) . . ?
N24 Pb3 N28 118.2(3) . . ?
N22 Pb3 N28 86.9(3) . . ?
N23 Pb3 N28 154.9(3) . . ?
N21 Pb3 N28 58.8(3) . . ?
N25 Pb3 N28 140.0(3) . . ?
O6 Pb3 N28 88.9(3) . . ?
N24 Pb3 O5 156.4(3) . . ?
N22 Pb3 O5 94.8(3) . . ?
N23 Pb3 O5 128.6(2) . . ?
N21 Pb3 O5 109.7(2) . . ?
N25 Pb3 O5 92.7(2) . . ?
O6 Pb3 O5 73.4(3) . . ?
N28 Pb3 O5 52.1(2) . . ?
N32 Pb4 N34 106.1(3) . . ?
N32 Pb4 N31 69.8(3) . . ?
N34 Pb4 N31 68.4(3) . . ?
N32 Pb4 N35 86.5(3) . . ?
N34 Pb4 N35 119.0(3) . . ?
N31 Pb4 N35 60.9(3) . . ?
N32 Pb4 N33 69.7(3) . . ?
N34 Pb4 N33 69.1(3) . . ?
N31 Pb4 N33 107.8(3) . . ?
N35 Pb4 N33 156.2(3) . . ?
N32 Pb4 O7 88.0(3) . . ?
N34 Pb4 O7 165.6(3) . . ?
N31 Pb4 O7 115.6(3) . . ?
N35 Pb4 O7 58.0(3) . . ?
N33 Pb4 O7 119.8(3) . . ?
N32 Pb4 N38 116.9(3) . . ?
N34 Pb4 N38 89.1(3) . . ?
N31 Pb4 N38 157.4(3) . . ?
N35 Pb4 N38 137.9(3) . . ?
N33 Pb4 N38 59.6(3) . . ?
O7 Pb4 N38 86.7(3) . . ?
N32 Pb4 O8 158.8(3) . . ?
N34 Pb4 O8 93.7(3) . . ?
N31 Pb4 O8 126.3(3) . . ?
N35 Pb4 O8 90.5(2) . . ?
N33 Pb4 O8 111.9(2) . . ?
O7 Pb4 O8 72.7(3) . . ?
N38 Pb4 O8 54.7(2) . . ?
N24 C42 C41 111.9(10) . . ?
N24 C42 H42A 109.2 . . ?
C41 C42 H42A 109.2 . . ?
N24 C42 H42B 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
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
C1 N1 1.486(16) . ?
C1 C2 1.514(15) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
O7 C66 1.230(14) . ?
O7 Pb4 2.758(9) . ?
C2 N2 1.481(12) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N2 1.488(15) . ?
C3 C4 1.53(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N3 1.499(14) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N3 1.441(18) . ?
C5 C6 1.518(16) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N4 1.497(16) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N4 1.489(14) . ?
C7 C8 1.523(18) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N1 1.459(17) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.493(18) . ?
C9 N1 1.509(15) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N5 1.294(14) . ?
C10 C11 1.488(18) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 O1 1.255(15) . ?
C12 N7 1.339(17) . ?
C12 N6 1.375(14) . ?
C13 N3 1.487(14) . ?
C13 C14 1.494(14) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N8 1.257(14) . ?
C14 C15 1.503(14) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O2 1.225(13) . ?
C16 N10 1.338(15) . ?
C16 N9 1.384(14) . ?
C17 N2 1.450(17) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 N4 1.478(17) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 N11 1.455(17) . ?
C19 C20 1.536(15) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N14 1.452(15) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N14 1.462(13) . ?
C21 C22 1.536(18) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 N13 1.485(16) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 N13 1.463(16) . ?
C23 C24 1.528(16) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N12 1.484(13) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 N12 1.465(16) . ?
C25 C26 1.48(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N11 1.478(14) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 N11 1.470(13) . ?
C27 C28 1.501(14) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 N15 1.282(14) . ?
C28 C29 1.472(14) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 O3 1.222(13) . ?
C30 N16 1.360(13) . ?
C30 N17 1.369(14) . ?
C31 N13 1.452(15) . ?
C31 C32 1.470(17) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N18 1.281(14) . ?
C32 C33 1.496(16) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 O4 1.209(15) . ?
C34 N20 1.344(17) . ?
C34 N19 1.366(14) . ?
C35 N14 1.499(17) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 N12 1.479(18) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 N21 1.480(18) . ?
C37 C38 1.536(18) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 N22 1.466(16) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 N22 1.485(15) . ?
C39 C40 1.527(17) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 N23 1.460(18) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 N23 1.479(15) . ?
C41 C42 1.528(15) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C43 N24 1.495(14) . ?
C43 C44 1.52(2) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 N21 1.477(14) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 N21 1.451(15) . ?
C45 C46 1.516(15) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 N28 1.289(14) . ?
C46 C47 1.493(15) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 O5 1.246(12) . ?
C48 N30 1.340(14) . ?
C48 N29 1.356(14) . ?
C49 N23 1.482(14) . ?
C49 C50 1.502(18) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 N25 1.250(14) . ?
C50 C51 1.497(14) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 O6 1.242(14) . ?
C52 N27 1.322(17) . ?
C52 N26 1.380(14) . ?
C53 N22 1.501(15) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 N24 1.460(17) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 N32 1.479(14) . ?
C55 C56 1.491(15) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 N31 1.479(15) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 N31 1.479(18) . ?
C57 C58 1.524(18) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 N34 1.464(15) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 N34 1.488(16) . ?
C59 C60 1.501(17) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 N33 1.472(17) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 N33 1.493(13) . ?
C61 C62 1.500(17) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 N32 1.493(13) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.468(18) . ?
C63 N31 1.487(14) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 N35 1.295(14) . ?
C64 C65 1.514(15) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 N37 1.341(17) . ?
C66 N36 1.367(14) . ?
C67 N33 1.461(14) . ?
C67 C68 1.511(15) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 N38 1.264(14) . ?
C68 C69 1.492(14) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 O8 1.226(13) . ?
C70 N40 1.329(14) . ?
C70 N39 1.383(14) . ?
C71 N34 1.468(15) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 N32 1.480(16) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
N1 Pb1 2.596(8) . ?
N2 Pb1 2.596(10) . ?
N3 Pb1 2.636(10) . ?
N4 Pb1 2.599(11) . ?
N5 N6 1.390(15) . ?
N5 Pb1 2.774(10) . ?
N6 H6 0.8600 . ?
N7 H7C 0.8600 . ?
N7 H7D 0.8600 . ?
N8 N9 1.382(12) . ?
N8 Pb1 2.740(9) . ?
N9 H9 0.8600 . ?
N10 H10A 0.8600 . ?
N10 H10B 0.8600 . ?
N11 Pb2 2.658(10) . ?
N12 Pb2 2.609(10) . ?
N13 Pb2 2.623(8) . ?
N14 Pb2 2.618(11) . ?
N15 N16 1.380(12) . ?
N15 Pb2 2.770(9) . ?
N16 H16 0.8600 . ?
N17 H17D 0.8600 . ?
N17 H17E 0.8600 . ?
N18 N19 1.369(15) . ?
N18 Pb2 2.795(10) . ?
N19 H19 0.8600 . ?
N20 H20C 0.8600 . ?
N20 H20D 0.8600 . ?
N21 Pb3 2.700(9) . ?
N22 Pb3 2.640(12) . ?
N23 Pb3 2.692(9) . ?
N24 C42 1.477(14) . ?
N24 Pb3 2.568(10) . ?
N25 N26 1.387(15) . ?
N25 Pb3 2.703(9) . ?
N26 H26 0.8600 . ?
N27 H27C 0.8600 . ?
N27 H27D 0.8600 . ?
N28 N29 1.400(12) . ?
N28 Pb3 2.925(8) . ?
N29 H29 0.8600 . ?
N30 H30A 0.8600 . ?
N30 H30B 0.8600 . ?
N31 Pb4 2.651(9) . ?
N32 Pb4 2.560(10) . ?
N33 Pb4 2.718(9) . ?
N34 Pb4 2.624(12) . ?
N36 N35 1.354(15) . ?
N36 H36 0.8600 . ?
N37 H37C 0.8600 . ?
N37 H37D 0.8600 . ?
N38 N39 1.382(12) . ?
N38 Pb4 2.850(8) . ?
N39 H39 0.8600 . ?
N40 H40C 0.8600 . ?
N40 H40D 0.8600 . ?
O1 Pb1 3.029(9) . ?
O2 Pb1 2.939(8) . ?
O3 Pb2 2.916(8) . ?
O4 Pb2 3.015(9) . ?
O5 Pb3 3.189(8) . ?
O6 Pb3 2.732(10) . ?
N35 Pb4 2.720(9) . ?
O8 Pb4 3.047(8) . ?
O9 Cl1 1.432(11) . ?
O10 Cl1 1.439(9) . ?
O11 Cl1 1.430(11) . ?
O12 Cl1 1.424(10) . ?
O13 Cl2 1.416(11) . ?
O14 Cl2 1.420(8) . ?
O15 Cl2 1.448(8) . ?
O16 Cl2 1.463(8) . ?
O17 Cl3 1.426(11) . ?
O18 Cl3 1.432(10) . ?
O19 Cl3 1.420(10) . ?
O20 Cl3 1.449(10) . ?
O21 Cl4 1.452(11) . ?
O22 Cl4 1.408(12) . ?
O23 Cl4 1.386(14) . ?
O24 Cl4 1.357(10) . ?
O25 Cl5 1.428(10) . ?
O26 Cl5 1.431(11) . ?
O27 Cl5 1.436(9) . ?
O28 Cl5 1.440(10) . ?
O29 Cl6 1.433(10) . ?
O30 Cl6 1.450(11) . ?
O31 Cl6 1.421(10) . ?
O32 Cl6 1.441(11) . ?
O33 Cl8 1.441(11) . ?
O34 Cl8 1.442(10) . ?
O35 Cl8 1.414(10) . ?
O36 Cl8 1.422(9) . ?
O37 Cl7 1.427(10) . ?
O38 Cl7 1.402(11) . ?
O39 Cl7 1.417(13) . ?
O40 Cl7 1.373(12) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1A N5 0.97 2.61 3.120(15) 113.0 .
C1 H1A O31 0.97 2.63 3.583(19) 166.1 .
C2 H2B O26 0.97 2.57 3.335(15) 135.5 .
C3 H3A O9 0.97 2.48 3.420(16) 164.3 .
C3 H3B O26 0.97 2.47 3.375(16) 156.1 .
C4 H4A O38 0.97 2.57 3.393(18) 142.8 .
C5 H5A N8 0.97 2.61 3.108(15) 112.2 .
C8 H8A O37 0.97 2.59 3.419(15) 144.1 .
C9 H9A O12 0.97 2.48 3.373(15) 152.9 1_655
C9 H9B O50 0.97 2.58 3.524(16) 165.0 .
C11 H11C O31 0.96 2.64 3.34(2) 130.0 .
C13 H13A Cl1 0.97 2.99 3.871(14) 151.8 .
C15 H15A O3 0.96 2.53 3.379(16) 148.1 1_455
C15 H15C O16 0.96 2.60 3.349(16) 135.1 1_456
C18 H18B O17 0.96 2.64 3.575(17) 164.9 1_556
C19 H19B N15 0.97 2.67 3.144(14) 110.9 .
C21 H21B O44 0.97 2.60 3.557(15) 168.8 .
C22 H22B O29 0.97 2.55 3.362(14) 141.6 1_545
C23 H23B N18 0.97 2.57 3.091(16) 113.4 .
C25 H25A O12 0.97 2.49 3.401(16) 156.3 1_645
C25 H25B O25 0.97 2.52 3.463(16) 165.1 1_645
C26 H26A O32 0.97 2.63 3.485(17) 146.8 1_545
C27 H27A N40 0.97 2.64 3.540(18) 153.8 1_545
C31 H31A O26 0.97 2.55 3.429(14) 151.1 1_545
C35 H35A O33 0.96 2.64 3.564(16) 161.0 1_655
C35 H35B O3 0.96 2.62 3.177(18) 117.5 .
C41 H41B N25 0.97 2.62 3.109(16) 111.4 .
C43 H43B O41 0.97 2.63 3.116(16) 110.9 1_565
C47 H47B O39 0.96 2.49 3.244(19) 135.6 1_454
C51 H51A N40 0.96 2.81 3.544(18) 133.7 .
C55 H55A O34 0.97 2.57 3.352(16) 137.9 1_655
C56 H56A N35 0.97 2.68 3.155(15) 110.5 .
C63 H63A O21 0.97 2.59 3.434(14) 146.0 .
C65 H65B O30 0.96 2.68 3.317(18) 124.7 .
C69 H69C O30 0.96 2.52 3.238(18) 131.6 1_655
C71 H71C O9 0.96 2.63 3.55(2) 159.9 1_655
C72 H72A O14 0.96 2.49 3.308(14) 143.7 .
C72 H72B O7 0.96 2.62 3.218(14) 120.8 .
N6 H6 O21 0.86 2.14 2.928(16) 152.8 .
N6 H6 Cl4 0.86 2.87 3.691(11) 160.1 .
N7 H7C O33 0.86 2.35 3.091(13) 145.0 .
N7 H7D O24 0.86 2.26 3.051(15) 152.0 .
N9 H9 O4 0.86 2.09 2.909(11) 159.2 1_455
N10 H10A O25 0.86 2.53 3.035(14) 118.3 1_545
N10 H10A O27 0.86 2.17 2.988(13) 157.6 1_545
N10 H10A Cl5 0.86 2.86 3.601(10) 145.6 1_545
N10 H10B O4 0.86 2.42 3.174(12) 146.5 1_455
N16 H16 O1 0.86 2.03 2.837(11) 157.0 1_655
N17 H17D O9 0.86 2.55 3.097(14) 122.2 1_655
N17 H17D O10 0.86 2.22 3.021(13) 154.8 1_655
N17 H17D Cl1 0.86 2.93 3.676(10) 146.9 1_655
N17 H17E O1 0.86 2.29 3.047(12) 146.4 1_655
N19 H19 O48 0.86 2.12 2.94(2) 160.5 1_656
N19 H19 O48A 0.86 2.12 2.79(3) 133.9 1_656
N20 H20C O17 0.86 2.35 3.055(12) 139.7 1_656
N20 H20C O18 0.86 2.56 3.057(16) 117.8 1_656
N20 H20C Cl3 0.86 2.97 3.661(10) 138.5 1_656
N20 H20D O48 0.86 2.54 3.28(2) 145.8 1_656
N20 H20D O48A 0.86 2.64 3.25(2) 129.7 1_656
N26 H26 O8 0.86 2.12 2.914(14) 152.8 .
N27 H27C O30 0.86 2.18 3.038(14) 174.6 .
N27 H27C O32 0.86 2.66 3.261(19) 128.3 .
N27 H27C Cl6 0.86 2.95 3.757(11) 157.3 .
N27 H27D O8 0.86 2.24 3.017(12) 149.7 .
N29 H29 O15 0.86 2.47 3.284(12) 158.3 1_455
N30 H30A O20 0.86 2.25 3.052(14) 154.4 .
N30 H30B O15 0.86 2.62 3.414(13) 153.7 1_455
N30 H30B O16 0.86 2.31 3.084(12) 149.2 1_455
N30 H30B Cl2 0.86 2.98 3.837(9) 176.7 1_455
N36 H36 O5 0.86 2.07 2.868(13) 153.7 .
N37 H37C O39 0.86 2.28 3.132(15) 173.5 1_554
N37 H37D O5 0.86 2.24 3.003(11) 148.2 .
N39 H39 O42 0.86 2.15 2.847(11) 138.5 1_665
N40 H40C O35 0.86 2.39 3.081(14) 138.1 1_665
N40 H40D O41 0.86 2.16 2.816(16) 132.6 1_665
N40 H40D O42 0.86 2.64 3.301(13) 134.3 1_665
C1 H1A N5 0.97 2.61 3.120(15) 113.0 .
C1 H1A O31 0.97 2.63 3.583(19) 166.1 .
C2 H2B O26 0.97 2.57 3.335(15) 135.5 .
C3 H3A O9 0.97 2.48 3.420(16) 164.3 .
C3 H3B O26 0.97 2.47 3.375(16) 156.1 .
C4 H4A O38 0.97 2.57 3.393(18) 142.8 .
C5 H5A N8 0.97 2.61 3.108(15) 112.2 .
C8 H8A O37 0.97 2.59 3.419(15) 144.1 .
C9 H9A O12 0.97 2.48 3.373(15) 152.9 1_655
C9 H9B O50 0.97 2.58 3.524(16) 165.0 .
C11 H11C O31 0.96 2.64 3.34(2) 130.0 .
C13 H13A Cl1 0.97 2.99 3.871(14) 151.8 .
C15 H15A O3 0.96 2.53 3.379(16) 148.1 1_455
C15 H15C O16 0.96 2.60 3.349(16) 135.1 1_456
C18 H18B O17 0.96 2.64 3.575(17) 164.9 1_556
C19 H19B N15 0.97 2.67 3.144(14) 110.9 .
C21 H21B O44 0.97 2.60 3.557(15) 168.8 .
C22 H22B O29 0.97 2.55 3.362(14) 141.6 1_545
C23 H23B N18 0.97 2.57 3.091(16) 113.4 .
C25 H25A O12 0.97 2.49 3.401(16) 156.3 1_645
C25 H25B O25 0.97 2.52 3.463(16) 165.1 1_645
C26 H26A O32 0.97 2.63 3.485(17) 146.8 1_545
C27 H27A N40 0.97 2.64 3.540(18) 153.8 1_545
C31 H31A O26 0.97 2.55 3.429(14) 151.1 1_545
C35 H35A O33 0.96 2.64 3.564(16) 161.0 1_655
C35 H35B O3 0.96 2.62 3.177(18) 117.5 .
C41 H41B N25 0.97 2.62 3.109(16) 111.4 .
C43 H43B O41 0.97 2.63 3.116(16) 110.9 1_565
C47 H47B O39 0.96 2.49 3.244(19) 135.6 1_454
C51 H51A N40 0.96 2.81 3.544(18) 133.7 .
C55 H55A O34 0.97 2.57 3.352(16) 137.9 1_655
C56 H56A N35 0.97 2.68 3.155(15) 110.5 .
C63 H63A O21 0.97 2.59 3.434(14) 146.0 .
C65 H65B O30 0.96 2.68 3.317(18) 124.7 .
C69 H69C O30 0.96 2.52 3.238(18) 131.6 1_655
C71 H71C O9 0.96 2.63 3.55(2) 159.9 1_655
C72 H72A O14 0.96 2.49 3.308(14) 143.7 .
C72 H72B O7 0.96 2.62 3.218(14) 120.8 .
N6 H6 O21 0.86 2.14 2.928(16) 152.8 .
N6 H6 Cl4 0.86 2.87 3.691(11) 160.1 .
N7 H7C O33 0.86 2.35 3.091(13) 145.0 .
N7 H7D O24 0.86 2.26 3.051(15) 152.0 .
N9 H9 O4 0.86 2.09 2.909(11) 159.2 1_455
N10 H10A O25 0.86 2.53 3.035(14) 118.3 1_545
N10 H10A O27 0.86 2.17 2.988(13) 157.6 1_545
N10 H10A Cl5 0.86 2.86 3.601(10) 145.6 1_545
N10 H10B O4 0.86 2.42 3.174(12) 146.5 1_455
N16 H16 O1 0.86 2.03 2.837(11) 157.0 1_655
N17 H17D O9 0.86 2.55 3.097(14) 122.2 1_655
N17 H17D O10 0.86 2.22 3.021(13) 154.8 1_655
N17 H17D Cl1 0.86 2.93 3.676(10) 146.9 1_655
N17 H17E O1 0.86 2.29 3.047(12) 146.4 1_655
N19 H19 O48 0.86 2.12 2.94(2) 160.5 1_656
N19 H19 O48A 0.86 2.12 2.79(3) 133.9 1_656
N20 H20C O17 0.86 2.35 3.055(12) 139.7 1_656
N20 H20C O18 0.86 2.56 3.057(16) 117.8 1_656
N20 H20C Cl3 0.86 2.97 3.661(10) 138.5 1_656
N20 H20D O48 0.86 2.54 3.28(2) 145.8 1_656
N20 H20D O48A 0.86 2.64 3.25(2) 129.7 1_656
N26 H26 O8 0.86 2.12 2.914(14) 152.8 .
N27 H27C O30 0.86 2.18 3.038(14) 174.6 .
N27 H27C O32 0.86 2.66 3.261(19) 128.3 .
N27 H27C Cl6 0.86 2.95 3.757(11) 157.3 .
N27 H27D O8 0.86 2.24 3.017(12) 149.7 .
N29 H29 O15 0.86 2.47 3.284(12) 158.3 1_455
N30 H30A O20 0.86 2.25 3.052(14) 154.4 .
N30 H30B O15 0.86 2.62 3.414(13) 153.7 1_455
N30 H30B O16 0.86 2.31 3.084(12) 149.2 1_455
N30 H30B Cl2 0.86 2.98 3.837(9) 176.7 1_455
N36 H36 O5 0.86 2.07 2.868(13) 153.7 .
N37 H37C O39 0.86 2.28 3.132(15) 173.5 1_554
N37 H37D O5 0.86 2.24 3.003(11) 148.2 .
N39 H39 O42 0.86 2.15 2.847(11) 138.5 1_665
N40 H40C O35 0.86 2.39 3.081(14) 138.1 1_665
N40 H40D O41 0.86 2.16 2.816(16) 132.6 1_665
N40 H40D O42 0.86 2.64 3.301(13) 134.3 1_665
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
N1 C1 C2 N2 -59.5(14) . . . . ?
N2 C3 C4 N3 -60.7(12) . . . . ?
N3 C5 C6 N4 -60.5(14) . . . . ?
N4 C7 C8 N1 -59.5(14) . . . . ?
N1 C9 C10 N5 -18.8(16) . . . . ?
N1 C9 C10 C11 162.7(11) . . . . ?
N3 C13 C14 N8 -20.6(18) . . . . ?
N3 C13 C14 C15 161.8(11) . . . . ?
N11 C19 C20 N14 61.7(14) . . . . ?
N14 C21 C22 N13 63.0(13) . . . . ?
N13 C23 C24 N12 63.0(15) . . . . ?
N12 C25 C26 N11 60.2(13) . . . . ?
N11 C27 C28 N15 18.5(18) . . . . ?
N11 C27 C28 C29 -161.4(11) . . . . ?
N13 C31 C32 N18 10.8(17) . . . . ?
N13 C31 C32 C33 -167.0(11) . . . . ?
N21 C37 C38 N22 62.3(14) . . . . ?
N22 C39 C40 N23 61.3(13) . . . . ?
N24 C43 C44 N21 66.7(14) . . . . ?
N21 C45 C46 N28 14.8(18) . . . . ?
N21 C45 C46 C47 -167.3(12) . . . . ?
N23 C49 C50 N25 16.0(15) . . . . ?
N23 C49 C50 C51 -163.6(9) . . . . ?
N32 C55 C56 N31 -60.3(15) . . . . ?
N31 C57 C58 N34 -58.8(14) . . . . ?
N34 C59 C60 N33 -61.3(14) . . . . ?
N33 C61 C62 N32 -63.6(13) . . . . ?
N31 C63 C64 N35 -20.4(15) . . . . ?
N31 C63 C64 C65 159.8(10) . . . . ?
Pb4 O7 C66 N37 177.3(8) . . . . ?
Pb4 O7 C66 N36 -3.0(16) . . . . ?
N33 C67 C68 N38 -13.6(18) . . . . ?
N33 C67 C68 C69 167.9(11) . . . . ?
C7 C8 N1 C1 160.8(9) . . . . ?
C7 C8 N1 C9 -80.0(12) . . . . ?
C7 C8 N1 Pb1 40.1(11) . . . . ?
C2 C1 N1 C8 -79.0(11) . . . . ?
C2 C1 N1 C9 162.4(9) . . . . ?
C2 C1 N1 Pb1 43.0(11) . . . . ?
C10 C9 N1 C8 169.7(10) . . . . ?
C10 C9 N1 C1 -70.0(12) . . . . ?
C10 C9 N1 Pb1 48.9(12) . . . . ?
C1 C2 N2 C17 -78.6(13) . . . . ?
C1 C2 N2 C3 162.9(11) . . . . ?
C1 C2 N2 Pb1 41.1(13) . . . . ?
C4 C3 N2 C17 163.4(9) . . . . ?
C4 C3 N2 C2 -77.1(12) . . . . ?
C4 C3 N2 Pb1 44.2(11) . . . . ?
C6 C5 N3 C13 162.9(10) . . . . ?
C6 C5 N3 C4 -76.2(12) . . . . ?
C6 C5 N3 Pb1 43.2(11) . . . . ?
C14 C13 N3 C5 -70.2(14) . . . . ?
C14 C13 N3 C4 169.1(11) . . . . ?
C14 C13 N3 Pb1 49.0(13) . . . . ?
C3 C4 N3 C5 161.3(10) . . . . ?
C3 C4 N3 C13 -76.8(13) . . . . ?
C3 C4 N3 Pb1 42.9(11) . . . . ?
C8 C7 N4 C18 163.7(11) . . . . ?
C8 C7 N4 C6 -76.8(14) . . . . ?
C8 C7 N4 Pb1 44.4(11) . . . . ?
C5 C6 N4 C18 -79.2(14) . . . . ?
C5 C6 N4 C7 162.1(11) . . . . ?
C5 C6 N4 Pb1 41.7(12) . . . . ?
C11 C10 N5 N6 -2(2) . . . . ?
C9 C10 N5 N6 179.8(10) . . . . ?
C11 C10 N5 Pb1 159.0(11) . . . . ?
C9 C10 N5 Pb1 -19.3(14) . . . . ?
O1 C12 N6 N5 -4.7(18) . . . . ?
N7 C12 N6 N5 175.3(10) . . . . ?
C10 N5 N6 C12 168.4(11) . . . . ?
Pb1 N5 N6 C12 9.8(15) . . . . ?
C13 C14 N8 N9 -179.5(11) . . . . ?
C15 C14 N8 N9 -2(2) . . . . ?
C13 C14 N8 Pb1 -18.5(16) . . . . ?
C15 C14 N8 Pb1 158.7(11) . . . . ?
O2 C16 N9 N8 -11.3(19) . . . . ?
N10 C16 N9 N8 170.3(12) . . . . ?
C14 N8 N9 C16 176.8(12) . . . . ?
Pb1 N8 N9 C16 16.9(15) . . . . ?
C20 C19 N11 C27 -162.4(9) . . . . ?
C20 C19 N11 C26 79.1(11) . . . . ?
C20 C19 N11 Pb2 -41.6(10) . . . . ?
C28 C27 N11 C19 73.0(13) . . . . ?
C28 C27 N11 C26 -166.9(11) . . . . ?
C28 C27 N11 Pb2 -47.3(12) . . . . ?
C25 C26 N11 C19 -159.9(9) . . . . ?
C25 C26 N11 C27 80.7(12) . . . . ?
C25 C26 N11 Pb2 -39.3(11) . . . . ?
C26 C25 N12 C36 -162.5(10) . . . . ?
C26 C25 N12 C24 74.3(13) . . . . ?
C26 C25 N12 Pb2 -45.5(11) . . . . ?
C23 C24 N12 C25 -164.2(12) . . . . ?
C23 C24 N12 C36 73.7(14) . . . . ?
C23 C24 N12 Pb2 -44.0(14) . . . . ?
C32 C31 N13 C23 75.1(12) . . . . ?
C32 C31 N13 C22 -165.2(10) . . . . ?
C32 C31 N13 Pb2 -43.4(13) . . . . ?
C24 C23 N13 C31 -164.4(10) . . . . ?
C24 C23 N13 C22 75.0(12) . . . . ?
C24 C23 N13 Pb2 -44.2(12) . . . . ?
C21 C22 N13 C31 81.4(11) . . . . ?
C21 C22 N13 C23 -160.8(9) . . . . ?
C21 C22 N13 Pb2 -41.7(10) . . . . ?
C19 C20 N14 C21 -164.2(12) . . . . ?
C19 C20 N14 C35 75.9(14) . . . . ?
C19 C20 N14 Pb2 -44.9(13) . . . . ?
C22 C21 N14 C20 73.4(14) . . . . ?
C22 C21 N14 C35 -166.0(11) . . . . ?
C22 C21 N14 Pb2 -46.5(11) . . . . ?
C29 C28 N15 N16 2(2) . . . . ?
C27 C28 N15 N16 -178.3(11) . . . . ?
C29 C28 N15 Pb2 -160.6(11) . . . . ?
C27 C28 N15 Pb2 19.5(15) . . . . ?
O3 C30 N16 N15 4.8(18) . . . . ?
N17 C30 N16 N15 -171.6(11) . . . . ?
C28 N15 N16 C30 -176.5(12) . . . . ?
Pb2 N15 N16 C30 -15.3(14) . . . . ?
C31 C32 N18 N19 -175.9(11) . . . . ?
C33 C32 N18 N19 1.7(19) . . . . ?
C31 C32 N18 Pb2 25.4(13) . . . . ?
C33 C32 N18 Pb2 -157.0(10) . . . . ?
C32 N18 N19 C34 -168.6(11) . . . . ?
Pb2 N18 N19 C34 -12.1(16) . . . . ?
O4 C34 N19 N18 6(2) . . . . ?
N20 C34 N19 N18 -172.4(11) . . . . ?
C46 C45 N21 C44 -163.0(12) . . . . ?
C46 C45 N21 C37 77.1(13) . . . . ?
C46 C45 N21 Pb3 -43.0(14) . . . . ?
C43 C44 N21 C45 82.0(12) . . . . ?
C43 C44 N21 C37 -159.2(10) . . . . ?
C43 C44 N21 Pb3 -42.5(11) . . . . ?
C38 C37 N21 C45 -166.4(10) . . . . ?
C38 C37 N21 C44 73.7(12) . . . . ?
C38 C37 N21 Pb3 -42.2(12) . . . . ?
C37 C38 N22 C39 -167.2(11) . . . . ?
C37 C38 N22 C53 73.0(15) . . . . ?
C37 C38 N22 Pb3 -44.8(12) . . . . ?
C40 C39 N22 C38 75.9(14) . . . . ?
C40 C39 N22 C53 -161.6(11) . . . . ?
C40 C39 N22 Pb3 -46.3(12) . . . . ?
C39 C40 N23 C41 -158.5(9) . . . . ?
C39 C40 N23 C49 79.9(11) . . . . ?
C39 C40 N23 Pb3 -41.1(11) . . . . ?
C42 C41 N23 C40 75.9(13) . . . . ?
C42 C41 N23 C49 -162.0(11) . . . . ?
C42 C41 N23 Pb3 -44.2(12) . . . . ?
C50 C49 N23 C40 -164.9(10) . . . . ?
C50 C49 N23 C41 72.4(12) . . . . ?
C50 C49 N23 Pb3 -43.3(11) . . . . ?
C44 C43 N24 C54 -167.7(10) . . . . ?
C44 C43 N24 C42 70.2(13) . . . . ?
C44 C43 N24 Pb3 -49.8(12) . . . . ?
C51 C50 N25 N26 -0.1(17) . . . . ?
C49 C50 N25 N26 -179.6(10) . . . . ?
C51 C50 N25 Pb3 -158.7(9) . . . . ?
C49 C50 N25 Pb3 21.7(13) . . . . ?
O6 C52 N26 N25 7.6(17) . . . . ?
N27 C52 N26 N25 -174.5(10) . . . . ?
C50 N25 N26 C52 -174.2(10) . . . . ?
Pb3 N25 N26 C52 -15.1(13) . . . . ?
C47 C46 N28 N29 3(2) . . . . ?
C45 C46 N28 N29 -178.9(11) . . . . ?
C47 C46 N28 Pb3 -159.3(11) . . . . ?
C45 C46 N28 Pb3 18.4(15) . . . . ?
O5 C48 N29 N28 6(2) . . . . ?
N30 C48 N29 N28 -176.4(11) . . . . ?
C46 N28 N29 C48 -169.0(12) . . . . ?
Pb3 N28 N29 C48 -8.5(16) . . . . ?
C55 C56 N31 C57 -78.6(12) . . . . ?
C55 C56 N31 C63 162.8(10) . . . . ?
C55 C56 N31 Pb4 42.7(12) . . . . ?
C58 C57 N31 C56 159.4(9) . . . . ?
C58 C57 N31 C63 -82.8(11) . . . . ?
C58 C57 N31 Pb4 39.6(11) . . . . ?
C64 C63 N31 C56 -73.3(12) . . . . ?
C64 C63 N31 C57 167.4(9) . . . . ?
C64 C63 N31 Pb4 45.1(11) . . . . ?
C56 C55 N32 C72 -74.9(12) . . . . ?
C56 C55 N32 C62 164.2(10) . . . . ?
C56 C55 N32 Pb4 42.5(12) . . . . ?
C61 C62 N32 C72 165.1(9) . . . . ?
C61 C62 N32 C55 -73.9(12) . . . . ?
C61 C62 N32 Pb4 48.4(11) . . . . ?
C68 C67 N33 C60 -79.2(13) . . . . ?
C68 C67 N33 C61 159.6(11) . . . . ?
C68 C67 N33 Pb4 40.0(13) . . . . ?
C59 C60 N33 C67 165.9(10) . . . . ?
C59 C60 N33 C61 -74.3(12) . . . . ?
C59 C60 N33 Pb4 43.1(11) . . . . ?
C62 C61 N33 C67 -82.1(11) . . . . ?
C62 C61 N33 C60 158.3(9) . . . . ?
C62 C61 N33 Pb4 40.9(11) . . . . ?
C57 C58 N34 C71 161.2(12) . . . . ?
C57 C58 N34 C59 -78.4(14) . . . . ?
C57 C58 N34 Pb4 44.7(12) . . . . ?
C60 C59 N34 C58 166.0(11) . . . . ?
C60 C59 N34 C71 -72.6(14) . . . . ?
C60 C59 N34 Pb4 42.3(12) . . . . ?
O7 C66 N36 N35 -5.2(17) . . . . ?
N37 C66 N36 N35 174.5(10) . . . . ?
C69 C68 N38 N39 -4(2) . . . . ?
C67 C68 N38 N39 178.3(11) . . . . ?
C69 C68 N38 Pb4 159.2(11) . . . . ?
C67 C68 N38 Pb4 -19.0(16) . . . . ?
O8 C70 N39 N38 -8(2) . . . . ?
N40 C70 N39 N38 171.6(11) . . . . ?
C68 N38 N39 C70 174.8(12) . . . . ?
Pb4 N38 N39 C70 13.2(15) . . . . ?
N7 C12 O1 Pb1 178.3(9) . . . . ?
N6 C12 O1 Pb1 -1.7(15) . . . . ?
N10 C16 O2 Pb1 179.0(11) . . . . ?
N9 C16 O2 Pb1 0.9(17) . . . . ?
N16 C30 O3 Pb2 7.2(16) . . . . ?
N17 C30 O3 Pb2 -176.8(10) . . . . ?
N20 C34 O4 Pb2 -179.5(9) . . . . ?
N19 C34 O4 Pb2 2.0(16) . . . . ?
N30 C48 O5 Pb3 -178.5(10) . . . . ?
N29 C48 O5 Pb3 -1.0(17) . . . . ?
N27 C52 O6 Pb3 -173.7(8) . . . . ?
N26 C52 O6 Pb3 4.0(15) . . . . ?
C63 C64 N35 N36 179.8(10) . . . . ?
C65 C64 N35 N36 -0.3(17) . . . . ?
C63 C64 N35 Pb4 -14.9(13) . . . . ?
C65 C64 N35 Pb4 164.9(9) . . . . ?
C66 N36 N35 C64 175.7(10) . . . . ?
C66 N36 N35 Pb4 10.8(12) . . . . ?
N40 C70 O8 Pb4 179.7(10) . . . . ?
N39 C70 O8 Pb4 -1.1(17) . . . . ?
C54 N24 C42 C41 74.3(13) . . . . ?
C43 N24 C42 C41 -164.8(10) . . . . ?
Pb3 N24 C42 C41 -46.1(12) . . . . ?
N23 C41 C42 N24 64.9(15) . . . . ?
