#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:33:55 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180015 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/09/7030933.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_7030933
loop_
_publ_author_name
'Hutchinson, Daniel J.'
'Hanton, Lyall R.'
'Moratti, Stephen C.'
_publ_section_title
;
 Tetratopic pyrimidine-hydrazone ligands modified with terminal
 hydroxymethyl and acryloyl arms and their Pb(ii), Zn(ii), Cu(ii) and
 Ag(i) complexes.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8205
_journal_page_last               8218
_journal_paper_doi               10.1039/c3dt53559b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'2(C42 H45 Cl4 N17 O19 Pb2), C4 H10 O, 4(C2 H3 N), 2(O)'
_chemical_formula_sum            'C96 H112 Cl8 N38 O41 Pb4'
_chemical_formula_weight         3566.64
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 109.239(3)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   29.752(3)
_cell_length_b                   10.5359(9)
_cell_length_c                   44.383(4)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.58
_cell_measurement_theta_min      2.38
_cell_volume                     13135(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            43553
_diffrn_reflns_theta_full        25.69
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         2.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.368
_exptl_absorpt_correction_T_max  0.687
_exptl_absorpt_correction_T_min  0.530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             6984
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.555
_refine_diff_density_min         -3.170
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     900
_refine_ls_number_reflns         12429
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.235
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0340P)²+424.2833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1544
_reflns_number_gt                10521
_reflns_number_total             12429
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3dt53559b2.cif
_cod_data_source_block           3(sdjh878)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        13135(4)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7030933
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1765(4) 0.9718(15) 0.9475(3) 0.041(3) Uani 1 1 d . . .
H1A H 0.1772 0.9175 0.9652 0.049 Uiso 1 1 calc R . .
H1B H 0.1725 1.0586 0.9534 0.049 Uiso 1 1 calc R . .
C2 C 0.2230(4) 0.9605(10) 0.9414(3) 0.024(2) Uani 1 1 d . . .
C3 C 0.2653(4) 0.9832(11) 0.9659(3) 0.029(3) Uani 1 1 d . . .
H3 H 0.2651 1.0022 0.9863 0.035 Uiso 1 1 calc R . .
C4 C 0.3078(4) 0.9773(12) 0.9597(3) 0.032(3) Uani 1 1 d . . .
H4 H 0.3366 0.9867 0.9761 0.038 Uiso 1 1 calc R . .
C5 C 0.3069(4) 0.9572(10) 0.9287(3) 0.022(2) Uani 1 1 d . . .
H5 H 0.3349 0.9590 0.9237 0.027 Uiso 1 1 calc R . .
C6 C 0.2630(4) 0.9340(10) 0.9049(3) 0.021(2) Uani 1 1 d . . .
C7 C 0.2611(4) 0.9154(10) 0.8718(3) 0.021(2) Uani 1 1 d . . .
H7 H 0.2888 0.9168 0.8665 0.025 Uiso 1 1 calc R . .
C8 C 0.2626(4) 0.8854(11) 0.8118(3) 0.025(3) Uani 1 1 d . . .
H8A H 0.2740 0.9714 0.8141 0.037 Uiso 1 1 calc R . .
H8B H 0.2568 0.8581 0.7902 0.037 Uiso 1 1 calc R . .
H8C H 0.2861 0.8314 0.8260 0.037 Uiso 1 1 calc R . .
C9 C 0.1740(4) 0.8602(10) 0.7964(3) 0.021(2) Uani 1 1 d . . .
C10 C 0.1690(4) 0.8394(9) 0.7648(3) 0.018(2) Uani 1 1 d . . .
H10 H 0.1950 0.8323 0.7577 0.021 Uiso 1 1 calc R . .
C11 C 0.1226(4) 0.8299(10) 0.7442(3) 0.022(2) Uani 1 1 d . . .
C12 C 0.0933(4) 0.8579(10) 0.7849(2) 0.020(2) Uani 1 1 d . . .
C13 C 0.0513(4) 0.8701(13) 0.7966(2) 0.028(3) Uani 1 1 d . . .
H13A H 0.0228 0.8818 0.7787 0.042 Uiso 1 1 calc R . .
H13B H 0.0559 0.9418 0.8106 0.042 Uiso 1 1 calc R . .
H13C H 0.0485 0.7944 0.8078 0.042 Uiso 1 1 calc R . .
C14 C 0.0632(4) 0.7957(12) 0.6892(3) 0.027(3) Uani 1 1 d . . .
H14A H 0.0593 0.8535 0.6718 0.041 Uiso 1 1 calc R . .
H14B H 0.0407 0.8161 0.6997 0.041 Uiso 1 1 calc R . .
H14C H 0.0578 0.7105 0.6811 0.041 Uiso 1 1 calc R . .
C15 C 0.1437(4) 0.7769(10) 0.6725(2) 0.017(2) Uani 1 1 d . . .
H15 H 0.1133 0.7780 0.6576 0.020 Uiso 1 1 calc R . .
C16 C 0.1860(4) 0.7572(10) 0.6625(3) 0.023(2) Uani 1 1 d . . .
C17 C 0.2295(4) 0.7279(10) 0.6842(3) 0.024(2) Uani 1 1 d . . .
H17 H 0.2336 0.7165 0.7057 0.029 Uiso 1 1 calc R . .
C18 C 0.2674(4) 0.7159(10) 0.6725(2) 0.020(2) Uani 1 1 d . . .
C19 C 0.2191(4) 0.7590(10) 0.6228(2) 0.023(3) Uani 1 1 d . . .
C20 C 0.2142(4) 0.7796(10) 0.5885(2) 0.019(2) Uani 1 1 d . . .
C21 C 0.1693(4) 0.7770(11) 0.5644(3) 0.028(3) Uani 1 1 d . . .
H21 H 0.1419 0.7638 0.5696 0.034 Uiso 1 1 calc R . .
C22 C 0.1661(4) 0.7940(11) 0.5330(3) 0.030(3) Uani 1 1 d . . .
H22 H 0.1363 0.7920 0.5173 0.035 Uiso 1 1 calc R . .
C23 C 0.2057(5) 0.8140(12) 0.5243(3) 0.037(3) Uani 1 1 d . . .
H23 H 0.2027 0.8262 0.5030 0.045 Uiso 1 1 calc R . .
C24 C 0.2507(5) 0.8157(12) 0.5479(3) 0.032(3) Uani 1 1 d . . .
H24 H 0.2779 0.8270 0.5422 0.039 Uiso 1 1 calc R . .
C25 C 0.2543(4) 0.8004(12) 0.5798(3) 0.029(3) Uani 1 1 d . . .
H25 H 0.2841 0.8041 0.5955 0.035 Uiso 1 1 calc R . .
C26 C 0.3172(4) 0.6970(10) 0.6938(3) 0.021(2) Uani 1 1 d . . .
H26 H 0.3422 0.7023 0.6857 0.025 Uiso 1 1 calc R . .
C27 C 0.4122(4) 0.6831(12) 0.7311(3) 0.031(3) Uani 1 1 d . . .
H27A H 0.4110 0.6239 0.7144 0.047 Uiso 1 1 calc R . .
H27B H 0.4415 0.6721 0.7484 0.047 Uiso 1 1 calc R . .
H27C H 0.4105 0.7681 0.7230 0.047 Uiso 1 1 calc R . .
C28 C 0.3785(4) 0.6402(10) 0.7744(3) 0.021(2) Uani 1 1 d . . .
C29 C 0.3409(4) 0.6190(10) 0.7864(2) 0.020(2) Uani 1 1 d . . .
H29 H 0.3094 0.6153 0.7731 0.024 Uiso 1 1 calc R . .
C30 C 0.3531(4) 0.6040(10) 0.8189(3) 0.020(2) Uani 1 1 d . . .
C31 C 0.4321(4) 0.6239(10) 0.8246(3) 0.021(2) Uani 1 1 d . . .
C32 C 0.4832(4) 0.6283(12) 0.8461(3) 0.030(3) Uani 1 1 d . . .
H32A H 0.5037 0.6131 0.8337 0.045 Uiso 1 1 calc R . .
H32B H 0.4884 0.5643 0.8623 0.045 Uiso 1 1 calc R . .
H32C H 0.4899 0.7104 0.8560 0.045 Uiso 1 1 calc R . .
C33 C 0.2699(4) 0.5539(10) 0.8157(3) 0.020(2) Uani 1 1 d . . .
H33A H 0.2588 0.4871 0.8261 0.031 Uiso 1 1 calc R . .
H33B H 0.2677 0.5272 0.7946 0.031 Uiso 1 1 calc R . .
H33C H 0.2507 0.6283 0.8144 0.031 Uiso 1 1 calc R . .
C34 C 0.3014(4) 0.5964(10) 0.8800(3) 0.024(2) Uani 1 1 d . . .
H34 H 0.2695 0.5809 0.8686 0.029 Uiso 1 1 calc R . .
C35 C 0.3165(4) 0.6179(10) 0.9145(2) 0.019(2) Uani 1 1 d . . .
C36 C 0.2824(4) 0.6190(10) 0.9297(3) 0.025(3) Uani 1 1 d . . .
H36 H 0.2506 0.6018 0.9185 0.030 Uiso 1 1 calc R . .
C37 C 0.2970(4) 0.6463(11) 0.9621(3) 0.028(3) Uani 1 1 d . . .
H37 H 0.2751 0.6484 0.9730 0.034 Uiso 1 1 calc R . .
C38 C 0.3447(4) 0.6707(12) 0.9778(3) 0.030(3) Uani 1 1 d . . .
H38 H 0.3553 0.6904 0.9995 0.036 Uiso 1 1 calc R . .
C39 C 0.3760(4) 0.6653(11) 0.9614(3) 0.025(2) Uani 1 1 d . . .
C40 C 0.4283(4) 0.6922(13) 0.9779(3) 0.033(3) Uani 1 1 d . . .
H40A H 0.4325 0.7406 0.9972 0.040 Uiso 1 1 calc R . .
H40B H 0.4456 0.6129 0.9838 0.040 Uiso 1 1 calc R . .
C41 C 0.1146(5) 1.1764(15) 0.8731(4) 0.048(4) Uani 1 1 d . . .
C42 C 0.1041(5) 1.2757(15) 0.8920(4) 0.056(4) Uani 1 1 d . . .
H42A H 0.1132 1.2490 0.9138 0.084 Uiso 1 1 calc R . .
H42B H 0.0706 1.2937 0.8842 0.084 Uiso 1 1 calc R . .
H42C H 0.1216 1.3507 0.8905 0.084 Uiso 1 1 calc R . .
C43 C 0.1676(5) 0.4988(15) 0.7380(3) 0.043(3) Uani 1 1 d . . .
C44 C 0.1173(4) 0.4848(12) 0.7308(3) 0.035(3) Uani 1 1 d . . .
H44A H 0.1069 0.5365 0.7451 0.052 Uiso 1 1 calc R . .
H44B H 0.1100 0.3975 0.7333 0.052 Uiso 1 1 calc R . .
H44C H 0.1012 0.5110 0.7092 0.052 Uiso 1 1 calc R . .
C45 C 0.0547(5) 0.4618(16) 0.9901(5) 0.054(4) Uani 1 1 d . . .
C46 C 0.0396(7) 0.4297(18) 0.9575(4) 0.072(5) Uani 1 1 d . . .
H46A H 0.0230 0.5002 0.9451 0.108 Uiso 1 1 calc R . .
H46B H 0.0187 0.3576 0.9538 0.108 Uiso 1 1 calc R . .
H46C H 0.0668 0.4093 0.9514 0.108 Uiso 1 1 calc R . .
C47 C 0.9863(6) 0.4121(19) 0.6940(4) 0.071(5) Uani 1 1 d . . .
H47B H 1.0124 0.3534 0.6990 0.107 Uiso 1 1 calc R . .
H47A H 0.9860 0.4624 0.6759 0.107 Uiso 1 1 calc R . .
H47C H 0.9570 0.3660 0.6891 0.107 Uiso 1 1 calc R . .
C48 C 0.9919(5) 0.4971(17) 0.7220(5) 0.067(5) Uani 1 1 d . . .
H48A H 1.0184 0.5544 0.7245 0.081 Uiso 1 1 calc R . .
H48B H 0.9634 0.5477 0.7182 0.081 Uiso 1 1 calc R . .
N1 N 0.2220(3) 0.9375(8) 0.9116(2) 0.021(2) Uani 1 1 d . . .
N2 N 0.2209(3) 0.8972(8) 0.8504(2) 0.0188(19) Uani 1 1 d . . .
N3 N 0.2188(3) 0.8784(9) 0.8192(2) 0.021(2) Uani 1 1 d . . .
N4 N 0.1362(3) 0.8699(9) 0.8067(2) 0.021(2) Uani 1 1 d . . .
N5 N 0.0837(3) 0.8381(9) 0.7538(2) 0.021(2) Uani 1 1 d . . .
N6 N 0.1120(3) 0.8067(9) 0.7120(2) 0.021(2) Uani 1 1 d . . .
N7 N 0.1501(3) 0.7922(8) 0.7017(2) 0.021(2) Uani 1 1 d . . .
N8 N 0.1799(3) 0.7772(8) 0.6314(2) 0.0195(19) Uani 1 1 d . . .
N9 N 0.2625(3) 0.7318(8) 0.6418(2) 0.021(2) Uani 1 1 d . . .
N10 N 0.3256(3) 0.6732(8) 0.7237(2) 0.0191(19) Uani 1 1 d . . .
N11 N 0.3714(3) 0.6601(9) 0.7427(2) 0.025(2) Uani 1 1 d . . .
N12 N 0.4247(3) 0.6398(9) 0.7938(2) 0.023(2) Uani 1 1 d . . .
N13 N 0.3988(3) 0.6080(8) 0.8385(2) 0.020(2) Uani 1 1 d . . .
N14 N 0.3186(3) 0.5826(8) 0.8336(2) 0.0192(19) Uani 1 1 d . . .
N15 N 0.3324(3) 0.5992(8) 0.86579(19) 0.0150(18) Uani 1 1 d . . .
N16 N 0.3622(3) 0.6387(8) 0.9303(2) 0.0191(19) Uani 1 1 d . . .
N17 N 0.1273(5) 1.0933(11) 0.8594(3) 0.056(4) Uani 1 1 d . . .
N18 N 0.2072(5) 0.509(2) 0.7438(3) 0.093(7) Uani 1 1 d . . .
N19 N 0.0680(6) 0.4905(16) 1.0170(4) 0.079(5) Uani 1 1 d . . .
O1 O 0.1382(3) 0.9387(8) 0.92122(18) 0.032(2) Uani 1 1 d . . .
H1 H 0.1077 0.9488 0.9222 0.039 Uiso 1 1 calc R . .
O2 O 0.4470(3) 0.7624(12) 0.9571(2) 0.059(3) Uani 1 1 d . . .
H2 H 0.4649 0.8366 0.9620 0.071 Uiso 1 1 calc R . .
O3 O 0.4099(3) 0.4027(7) 0.90091(18) 0.0287(19) Uani 1 1 d . . .
O4 O 0.4581(6) 0.267(2) 0.9520(5) 0.161(9) Uani 1 1 d . . .
O5 O 1.0000 0.4274(15) 0.7500 0.063(4) Uani 1 2 d S . .
O11 O 0.1261(3) 0.3568(8) 0.6205(2) 0.038(2) Uani 1 1 d . . .
O12 O 0.0493(4) 0.3959(10) 0.6182(4) 0.075(4) Uani 1 1 d . . .
O13 O 0.1100(7) 0.4971(16) 0.6561(3) 0.121(6) Uani 1 1 d . . .
O14 O 0.0932(5) 0.5475(10) 0.6051(4) 0.089(5) Uani 1 1 d . . .
O21 O 0.1875(3) 1.6288(8) 0.85273(19) 0.0287(19) Uani 1 1 d . . .
O22 O 0.1464(4) 1.5484(11) 0.8022(2) 0.059(3) Uani 1 1 d . . .
O23 O 0.1528(3) 1.4263(8) 0.8481(2) 0.047(2) Uani 1 1 d . . .
O24 O 0.1041(3) 1.6096(8) 0.8361(2) 0.036(2) Uani 1 1 d . . .
O31 O 0.1926(4) 0.6728(15) 0.9675(3) 0.083(4) Uani 1 1 d . . .
O32 O 0.1518(5) 0.4868(11) 0.9516(3) 0.080(4) Uani 1 1 d . . .
O33 O 0.1103(3) 0.6806(9) 0.9470(2) 0.045(2) Uani 1 1 d . . .
O34 O 0.1568(4) 0.6358(10) 0.9138(2) 0.058(3) Uani 1 1 d . . .
Cl1 Cl 0.09479(11) 0.4510(3) 0.62510(8) 0.0363(7) Uani 1 1 d . . .
Cl2 Cl 0.14717(10) 1.5505(3) 0.83463(7) 0.0266(6) Uani 1 1 d . . .
Cl3 Cl 0.15113(12) 0.6162(3) 0.94381(8) 0.0380(8) Uani 1 1 d . . .
Pb1 Pb 0.147739(14) 0.84929(4) 0.869185(10) 0.02058(12) Uani 1 1 d . . .
Pb2 Pb 0.419969(14) 0.63680(4) 0.900280(10) 0.02103(12) Uani 1 1 d . . .
Cl4 Cl 0.0404(4) 0.0460(11) 0.9539(2) 0.037(2) Uani 0.55(2) 1 d P A 1
O41 O 0.0677(19) -0.061(5) 0.9525(12) 0.071(16) Uani 0.55(2) 1 d P A 1
O42 O 0.0375(11) 0.130(3) 0.9286(10) 0.056(9) Uani 0.55(2) 1 d P A 1
O43 O 0.0435(11) 0.093(4) 0.9830(8) 0.047(8) Uani 0.55(2) 1 d PU A 1
O44 O -0.0060(5) 0.0000(15) 0.9515(4) 0.041(5) Uani 0.55(2) 1 d P A 1
Cl4A Cl 0.0592(5) 0.0736(13) 0.9545(3) 0.032(3) Uani 0.45(2) 1 d P A 2
O41A O 0.074(2) -0.057(5) 0.9540(13) 0.037(12) Uani 0.45(2) 1 d PU A 2
O42A O 0.0223(11) 0.103(3) 0.9256(9) 0.031(8) Uani 0.45(2) 1 d PU A 2
O43A O 0.0577(14) 0.111(5) 0.9818(13) 0.061(13) Uani 0.45(2) 1 d PU A 2
O44A O 0.0994(6) 0.1571(19) 0.9588(5) 0.043(7) Uani 0.45(2) 1 d P A 2
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
O1 C1 C2 112.5(10) . .
O1 C1 H1A 109.1 . .
C2 C1 H1A 109.1 . .
O1 C1 H1B 109.1 . .
C2 C1 H1B 109.1 . .
H1A C1 H1B 107.8 . .
N1 C2 C3 121.9(11) . .
N1 C2 C1 118.2(10) . .
C3 C2 C1 119.8(10) . .
C4 C3 C2 119.2(11) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C3 C4 C5 119.2(10) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
C4 C5 C6 118.8(11) . .
C4 C5 H5 120.6 . .
C6 C5 H5 120.6 . .
N1 C6 C5 120.9(10) . .
N1 C6 C7 119.1(9) . .
C5 C6 C7 119.8(10) . .
N2 C7 C6 119.0(10) . .
N2 C7 H7 120.5 . .
C6 C7 H7 120.5 . .
N3 C8 H8A 109.5 . .
N3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N4 C9 C10 122.2(10) . .
N4 C9 N3 116.4(9) . .
C10 C9 N3 121.3(9) . .
C9 C10 C11 115.7(10) . .
C9 C10 H10 122.1 . .
C11 C10 H10 122.1 . .
N5 C11 N6 114.0(9) . .
N5 C11 C10 123.7(10) . .
N6 C11 C10 122.3(10) . .
N4 C12 N5 126.6(10) . .
N4 C12 C13 116.5(9) . .
N5 C12 C13 116.9(9) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N6 C14 H14A 109.5 . .
N6 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
N6 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N7 C15 C16 118.1(10) . .
N7 C15 H15 120.9 . .
C16 C15 H15 120.9 . .
N8 C16 C17 122.1(10) . .
N8 C16 C15 116.3(10) . .
C17 C16 C15 121.5(10) . .
C16 C17 C18 116.9(10) . .
C16 C17 H17 121.5 . .
C18 C17 H17 121.5 . .
N9 C18 C17 122.7(10) . .
N9 C18 C26 114.7(9) . .
C17 C18 C26 122.4(10) . .
N9 C19 N8 127.3(9) . .
N9 C19 C20 115.3(9) . .
N8 C19 C20 117.3(10) . .
C25 C20 C21 118.7(10) . .
C25 C20 C19 119.9(10) . .
C21 C20 C19 121.4(10) . .
C22 C21 C20 119.9(11) . .
C22 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
C23 C22 C21 121.7(12) . .
C23 C22 H22 119.1 . .
C21 C22 H22 119.1 . .
C22 C23 C24 119.4(11) . .
C22 C23 H23 120.3 . .
C24 C23 H23 120.3 . .
C25 C24 C23 119.4(12) . .
C25 C24 H24 120.3 . .
C23 C24 H24 120.3 . .
C20 C25 C24 120.9(11) . .
C20 C25 H25 119.5 . .
C24 C25 H25 119.5 . .
N10 C26 C18 119.7(9) . .
N10 C26 H26 120.2 . .
C18 C26 H26 120.2 . .
N11 C27 H27A 109.5 . .
N11 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N11 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N12 C28 N11 115.8(9) . .
N12 C28 C29 121.4(10) . .
N11 C28 C29 122.8(10) . .
C30 C29 C28 116.7(10) . .
C30 C29 H29 121.6 . .
C28 C29 H29 121.6 . .
N13 C30 C29 122.1(10) . .
N13 C30 N14 116.2(9) . .
C29 C30 N14 121.7(10) . .
N12 C31 N13 126.5(10) . .
N12 C31 C32 116.1(9) . .
N13 C31 C32 117.3(10) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N14 C33 H33A 109.5 . .
N14 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N14 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N15 C34 C35 119.3(10) . .
N15 C34 H34 120.3 . .
C35 C34 H34 120.3 . .
N16 C35 C36 121.8(10) . .
N16 C35 C34 119.0(9) . .
C36 C35 C34 119.1(10) . .
C37 C36 C35 118.4(11) . .
C37 C36 H36 120.8 . .
C35 C36 H36 120.8 . .
C38 C37 C36 118.8(10) . .
C38 C37 H37 120.6 . .
C36 C37 H37 120.6 . .
C39 C38 C37 119.4(11) . .
C39 C38 H38 120.3 . .
C37 C38 H38 120.3 . .
N16 C39 C38 122.2(11) . .
N16 C39 C40 117.0(9) . .
C38 C39 C40 120.7(10) . .
O2 C40 C39 109.9(10) . .
O2 C40 H40A 109.7 . .
C39 C40 H40A 109.7 . .
O2 C40 H40B 109.7 . .
C39 C40 H40B 109.7 . .
H40A C40 H40B 108.2 . .
N17 C41 C42 174.2(16) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N18 C43 C44 179(2) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
N19 C45 C46 178.2(19) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C48 C47 H47B 109.5 . .
C48 C47 H47A 109.5 . .
H47B C47 H47A 109.5 . .
C48 C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
O5 C48 C47 111.4(16) . .
O5 C48 H48A 109.3 . .
C47 C48 H48A 109.3 . .
O5 C48 H48B 109.3 . .
C47 C48 H48B 109.3 . .
H48A C48 H48B 108.0 . .
C2 N1 C6 119.8(10) . .
C2 N1 Pb1 121.9(7) . .
C6 N1 Pb1 116.8(7) . .
C7 N2 N3 119.3(9) . .
C7 N2 Pb1 117.8(7) . .
N3 N2 Pb1 121.6(6) . .
N2 N3 C9 117.7(8) . .
N2 N3 C8 118.5(8) . .
C9 N3 C8 123.8(9) . .
C12 N4 C9 116.8(9) . .
C12 N4 Pb1 120.7(7) . .
C9 N4 Pb1 120.4(7) . .
C12 N5 C11 114.9(9) . .
N7 N6 C11 115.8(9) . .
N7 N6 C14 119.9(9) . .
C11 N6 C14 124.2(9) . .
C15 N7 N6 120.1(9) . .
C16 N8 C19 115.2(9) . .
C19 N9 C18 115.7(9) . .
C26 N10 N11 118.2(9) . .
N10 N11 C28 116.0(9) . .
N10 N11 C27 122.6(9) . .
C28 N11 C27 120.9(9) . .
C31 N12 C28 116.5(9) . .
C31 N13 C30 116.6(9) . .
C31 N13 Pb2 120.5(7) . .
C30 N13 Pb2 121.3(7) . .
N15 N14 C30 116.9(8) . .
N15 N14 C33 120.5(8) . .
C30 N14 C33 122.4(9) . .
C34 N15 N14 119.9(9) . .
C34 N15 Pb2 117.5(7) . .
N14 N15 Pb2 122.6(6) . .
C35 N16 C39 119.4(9) . .
C35 N16 Pb2 118.9(7) . .
C39 N16 Pb2 121.6(7) . .
C41 N17 Pb1 136.3(11) . .
C1 O1 Pb1 122.8(7) . .
C1 O1 H1 118.6 . .
Pb1 O1 H1 118.6 . .
C40 O2 Pb2 106.7(8) . .
C40 O2 H2 126.6 . .
Pb2 O2 H2 126.6 . .
C48 O5 C48 116(2) . 2_756
Cl1 O11 Pb2 111.5(4) . 4_546
O14 Cl1 O13 108.7(10) . .
O14 Cl1 O12 110.3(8) . .
O13 Cl1 O12 109.6(10) . .
O14 Cl1 O11 108.4(7) . .
O13 Cl1 O11 111.8(9) . .
O12 Cl1 O11 108.0(6) . .
O23 Cl2 O22 111.6(7) . .
O23 Cl2 O24 111.0(6) . .
O22 Cl2 O24 109.4(6) . .
O23 Cl2 O21 109.1(6) . .
O22 Cl2 O21 107.5(6) . .
O24 Cl2 O21 108.2(5) . .
O32 Cl3 O34 112.2(7) . .
O32 Cl3 O33 112.2(7) . .
O34 Cl3 O33 113.0(6) . .
O32 Cl3 O31 106.2(9) . .
O34 Cl3 O31 106.5(7) . .
O33 Cl3 O31 106.1(7) . .
N1 Pb1 O1 62.2(3) . .
N1 Pb1 N2 63.8(3) . .
O1 Pb1 N2 123.9(3) . .
N1 Pb1 N17 82.2(4) . .
O1 Pb1 N17 72.9(3) . .
N2 Pb1 N17 86.0(4) . .
N1 Pb1 N4 121.1(3) . .
O1 Pb1 N4 151.0(3) . .
N2 Pb1 N4 59.6(3) . .
N17 Pb1 N4 78.9(3) . .
O3 Pb2 N16 84.0(3) . .
O3 Pb2 N15 75.7(3) . .
N16 Pb2 N15 65.1(3) . .
O3 Pb2 N13 84.8(3) . .
N16 Pb2 N13 126.1(3) . .
N15 Pb2 N13 61.0(3) . .
O3 Pb2 O11 143.9(3) . 4_556
N16 Pb2 O11 79.3(3) . 4_556
N15 Pb2 O11 68.2(3) . 4_556
N13 Pb2 O11 79.7(3) . 4_556
O3 Pb2 O2 118.1(3) . .
N16 Pb2 O2 63.1(3) . .
N15 Pb2 O2 123.8(3) . .
N13 Pb2 O2 157.0(3) . .
O11 Pb2 O2 82.0(3) 4_556 .
O43 Cl4 O41 119(3) . .
O43 Cl4 O42 120(2) . .
O41 Cl4 O42 111(3) . .
O43 Cl4 O44 87.6(16) . .
O41 Cl4 O44 107(2) . .
O42 Cl4 O44 110.5(17) . .
O43A Cl4A O42A 122(3) . .
O43A Cl4A O44A 88(2) . .
O42A Cl4A O44A 110(2) . .
O43A Cl4A O41A 115(3) . .
O42A Cl4A O41A 110(3) . .
O44A Cl4A O41A 109(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.379(14) .
C1 C2 1.498(16) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 N1 1.332(14) .
C2 C3 1.387(16) .
C3 C4 1.380(17) .
C3 H3 0.9300 .
C4 C5 1.384(15) .
C4 H4 0.9300 .
C5 C6 1.405(15) .
C5 H5 0.9300 .
C6 N1 1.349(13) .
C6 C7 1.465(15) .
C7 N2 1.272(13) .
C7 H7 0.9300 .
C8 N3 1.448(13) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 N4 1.353(13) .
C9 C10 1.376(15) .
C9 N3 1.398(14) .
C10 C11 1.383(15) .
C10 H10 0.9300 .
C11 N5 1.360(13) .
C11 N6 1.380(14) .
C12 N4 1.330(14) .
C12 N5 1.330(13) .
C12 C13 1.508(14) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 N6 1.477(14) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 N7 1.258(13) .
C15 C16 1.480(15) .
C15 H15 0.9300 .
C16 N8 1.351(13) .
C16 C17 1.369(16) .
C17 C18 1.392(15) .
C17 H17 0.9300 .
C18 N9 1.336(13) .
C18 C26 1.485(16) .
C19 N9 1.317(14) .
C19 N8 1.354(14) .
C19 C20 1.500(14) .
C20 C25 1.388(16) .
C20 C21 1.409(15) .
C21 C22 1.374(15) .
C21 H21 0.9300 .
C22 C23 1.372(18) .
C22 H22 0.9300 .
C23 C24 1.401(18) .
C23 H23 0.9300 .
C24 C25 1.396(15) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 N10 1.292(13) .
C26 H26 0.9300 .
C27 N11 1.487(14) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 N12 1.360(14) .
C28 N11 1.366(14) .
C28 C29 1.409(15) .
C29 C30 1.373(15) .
C29 H29 0.9300 .
C30 N13 1.354(14) .
C30 N14 1.403(13) .
C31 N12 1.322(14) .
C31 N13 1.337(13) .
C31 C32 1.504(16) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 N14 1.435(13) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 N15 1.279(13) .
C34 C35 1.464(15) .
C34 H34 0.9300 .
C35 N16 1.327(13) .
C35 C36 1.391(15) .
C36 C37 1.385(16) .
C36 H36 0.9300 .
C37 C38 1.385(17) .
C37 H37 0.9300 .
C38 C39 1.357(15) .
C38 H38 0.9300 .
C39 N16 1.336(13) .
C39 C40 1.514(16) .
C40 O2 1.431(15) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 N17 1.195(18) .
C41 C42 1.44(2) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 N18 1.125(18) .
C43 C44 1.433(19) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 N19 1.16(2) .
C45 C46 1.41(2) .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 C48 1.50(2) .
C47 H47B 0.9600 .
C47 H47A 0.9600 .
C47 H47C 0.9600 .
C48 O5 1.393(18) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
N1 Pb1 2.558(9) .
N2 N3 1.380(12) .
N2 Pb1 2.623(8) .
N4 Pb1 2.688(9) .
N6 N7 1.361(12) .
N10 N11 1.353(12) .
N13 Pb2 2.621(9) .
N14 N15 1.363(11) .
N15 Pb2 2.581(8) .
N16 Pb2 2.496(8) .
N17 Pb1 2.645(11) .
O1 Pb1 2.595(8) .
O1 H1 0.9300 .
O2 Pb2 2.724(10) .
O2 H2 0.9300 .
O3 Pb2 2.486(8) .
O5 C48 1.393(18) 2_756
O11 Cl1 1.420(8) .
O11 Pb2 2.696(8) 4_546
O12 Cl1 1.411(10) .
O13 Cl1 1.388(13) .
O14 Cl1 1.341(11) .
O21 Cl2 1.458(8) .
O22 Cl2 1.432(10) .
O23 Cl2 1.426(10) .
O24 Cl2 1.444(8) .
O31 Cl3 1.460(11) .
O32 Cl3 1.405(11) .
O33 Cl3 1.438(9) .
O34 Cl3 1.413(9) .
Pb2 O11 2.696(8) 4_556
Cl4 O43 1.36(4) .
Cl4 O41 1.40(5) .
Cl4 O42 1.41(4) .
Cl4 O44 1.43(2) .
Cl4A O43A 1.29(6) .
Cl4A O42A 1.42(4) .
Cl4A O44A 1.45(3) .
Cl4A O41A 1.45(6) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.019 0.307 0.116 67.5 20.1
2 0.019 0.307 0.384 67.5 21.3
3 -0.019 0.693 0.616 67.5 20.8
4 0.019 0.693 0.884 67.4 21.0
5 0.481 0.807 0.116 67.5 20.1
6 0.481 0.193 0.616 67.5 20.8
7 0.519 0.807 0.384 67.5 21.3
8 0.519 0.193 0.884 67.4 21.0
