#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:42:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180481 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/50/7215006.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_7215006
loop_
_publ_author_name
'Zou, Chao'
'Xie, Ming-Hua'
'Kong, Guo-Qiang'
'Wu, Chuan-De'
_publ_section_title
;
 Five porphyrin-core-dependent metal--organic frameworks and
 framework-dependent fluorescent properties
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              4850
_journal_paper_doi               10.1039/c2ce25357g
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C51 H33 Cu N5 O10 Pb2'
_chemical_formula_weight         1353.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                90.00
_cell_angle_beta                 91.678(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9008(2)
_cell_length_b                   24.1824(5)
_cell_length_c                   20.8565(6)
_cell_measurement_reflns_used    22552
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      3.14
_cell_volume                     5495.6(2)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22552
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.14
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    6.551
_exptl_absorpt_correction_T_max  0.374
_exptl_absorpt_correction_T_min  0.212
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2588
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         2.611
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         10016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0603P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1410
_reflns_number_gt                6960
_reflns_number_total             10016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25357g.txt
_cod_data_source_block           New4
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7215006
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Pb1 Pb 0.98332(3) 0.567280(15) 0.561277(19) 0.06447(14) Uani 1 1 d .
Pb2 Pb 0.65964(3) 1.546944(14) 0.477260(19) 0.06287(14) Uani 1 1 d .
Cu1 Cu 0.71625(10) 1.05036(4) 0.49769(6) 0.0570(3) Uani 1 1 d .
O1 O 0.7956(7) 0.6438(3) 0.5197(4) 0.092(2) Uani 1 1 d .
O2 O 0.9811(6) 0.6631(3) 0.5583(4) 0.087(2) Uani 1 1 d .
O3 O 1.2790(7) 1.0433(3) 0.1338(4) 0.090(2) Uani 1 1 d .
O4 O 1.1066(8) 1.0460(3) 0.0781(4) 0.085(2) Uani 1 1 d .
O5 O 0.7622(6) 1.4540(3) 0.4884(4) 0.0717(18) Uani 1 1 d .
O6 O 0.5655(6) 1.4544(3) 0.4594(4) 0.0751(19) Uani 1 1 d .
O7 O 0.1242(7) 1.0804(3) 0.8444(3) 0.0793(19) Uani 1 1 d .
O8 O 0.2596(7) 1.0320(3) 0.9007(4) 0.083(2) Uani 1 1 d .
O9 O 1.1421(7) 0.5881(4) 0.6395(4) 0.090(2) Uani 1 1 d .
O10 O 0.4811(9) 1.5913(6) 0.3900(8) 0.190(7) Uani 1 1 d .
N1 N 0.8252(6) 0.9955(3) 0.4558(4) 0.0575(18) Uani 1 1 d .
N2 N 0.7629(6) 1.1071(3) 0.4335(4) 0.0589(18) Uani 1 1 d .
N3 N 0.6241(6) 1.1073(3) 0.5457(4) 0.0598(18) Uani 1 1 d .
N4 N 0.6564(6) 0.9917(3) 0.5566(4) 0.0606(19) Uani 1 1 d .
N5 N 1.2018(9) 0.6315(4) 0.7306(6) 0.099(3) Uiso 1 1 d .
C1 C 0.8762(11) 0.6764(4) 0.5370(6) 0.072(3) Uani 1 1 d .
C2 C 0.8473(9) 0.7380(4) 0.5327(5) 0.068(3) Uani 1 1 d .
C3 C 0.9355(9) 0.7760(4) 0.5511(5) 0.074(3) Uani 1 1 d .
H3A H 1.0115 0.7640 0.5672 0.089 Uiso 1 1 calc R
C4 C 0.9112(8) 0.8321(4) 0.5457(5) 0.063(2) Uani 1 1 d .
H4A H 0.9728 0.8574 0.5564 0.076 Uiso 1 1 calc R
C5 C 0.7981(8) 0.8514(4) 0.5249(5) 0.059(2) Uani 1 1 d .
C6 C 0.7096(9) 0.8126(4) 0.5069(5) 0.070(3) Uani 1 1 d .
H6A H 0.6328 0.8245 0.4920 0.084 Uiso 1 1 calc R
C7 C 0.7339(9) 0.7568(4) 0.5107(5) 0.074(3) Uani 1 1 d .
H7A H 0.6734 0.7315 0.4984 0.088 Uiso 1 1 calc R
C8 C 0.7739(8) 0.9125(4) 0.5174(4) 0.056(2) Uani 1 1 d .
C9 C 0.8434(8) 0.9420(4) 0.4733(5) 0.060(2) Uani 1 1 d .
C10 C 0.9384(8) 0.9184(4) 0.4339(5) 0.069(3) Uani 1 1 d .
H10A H 0.9707 0.8829 0.4370 0.083 Uiso 1 1 calc R
C11 C 0.9698(9) 0.9575(4) 0.3928(5) 0.068(3) Uani 1 1 d .
H11A H 1.0289 0.9542 0.3617 0.082 Uiso 1 1 calc R
C12 C 0.8990(8) 1.0049(4) 0.4041(5) 0.062(2) Uani 1 1 d .
C13 C 0.8956(8) 1.0513(3) 0.3650(5) 0.058(2) Uani 1 1 d .
C14 C 0.9668(9) 1.0507(3) 0.3047(5) 0.061(2) Uani 1 1 d .
C15 C 1.0954(9) 1.0494(4) 0.3067(5) 0.068(3) Uani 1 1 d .
H15A H 1.1387 1.0497 0.3458 0.081 Uiso 1 1 calc R
C16 C 1.1563(10) 1.0476(4) 0.2502(6) 0.074(3) Uani 1 1 d .
H16A H 1.2416 1.0463 0.2515 0.088 Uiso 1 1 calc R
C17 C 1.0941(10) 1.0478(4) 0.1910(5) 0.068(3) Uani 1 1 d .
C18 C 1.1626(12) 1.0460(4) 0.1299(7) 0.078(3) Uani 1 1 d .
C19 C 0.9693(9) 1.0510(4) 0.1899(5) 0.068(3) Uani 1 1 d .
H19A H 0.9259 1.0533 0.1510 0.082 Uiso 1 1 calc R
C20 C 0.9069(9) 1.0509(4) 0.2471(5) 0.066(2) Uani 1 1 d .
H20A H 0.8215 1.0510 0.2456 0.079 Uiso 1 1 calc R
C21 C 0.8294(8) 1.0988(4) 0.3800(5) 0.060(2) Uani 1 1 d .
C22 C 0.8335(9) 1.1494(4) 0.3442(5) 0.068(3) Uani 1 1 d .
H22A H 0.8704 1.1544 0.3049 0.082 Uiso 1 1 calc R
C23 C 0.7745(8) 1.1885(4) 0.3775(5) 0.063(2) Uani 1 1 d .
H23A H 0.7647 1.2255 0.3664 0.075 Uiso 1 1 calc R
C24 C 0.7303(8) 1.1617(4) 0.4330(5) 0.062(2) Uani 1 1 d .
C25 C 0.6749(8) 1.1903(4) 0.4837(5) 0.062(2) Uani 1 1 d .
C26 C 0.6685(8) 1.2512(3) 0.4798(4) 0.056(2) Uani 1 1 d .
C27 C 0.7591(9) 1.2821(4) 0.5067(6) 0.074(3) Uani 1 1 d .
H27A H 0.8247 1.2641 0.5272 0.089 Uiso 1 1 calc R
C28 C 0.7592(10) 1.3388(4) 0.5053(6) 0.083(3) Uani 1 1 d .
H28A H 0.8247 1.3582 0.5241 0.099 Uiso 1 1 calc R
C29 C 0.6633(8) 1.3675(4) 0.4763(5) 0.062(2) Uani 1 1 d .
C30 C 0.6630(9) 1.4290(4) 0.4747(5) 0.064(3) Uani 1 1 d .
C31 C 0.5664(9) 1.3370(4) 0.4484(5) 0.070(3) Uani 1 1 d .
H31A H 0.4993 1.3547 0.4290 0.083 Uiso 1 1 calc R
C32 C 0.5730(9) 1.2791(4) 0.4502(6) 0.074(3) Uani 1 1 d .
H32A H 0.5100 1.2588 0.4306 0.089 Uiso 1 1 calc R
C33 C 0.6252(8) 1.1643(4) 0.5355(5) 0.060(2) Uani 1 1 d .
C34 C 0.5639(8) 1.1911(4) 0.5865(5) 0.070(3) Uani 1 1 d .
H34A H 0.5551 1.2291 0.5918 0.084 Uiso 1 1 calc R
C35 C 0.5215(9) 1.1521(4) 0.6253(5) 0.067(2) Uani 1 1 d .
H35A H 0.4763 1.1580 0.6618 0.081 Uiso 1 1 calc R
C36 C 0.5579(8) 1.0992(4) 0.6006(5) 0.063(2) Uani 1 1 d .
C37 C 0.5296(8) 1.0483(4) 0.6274(5) 0.062(2) Uani 1 1 d .
C38 C 0.4508(9) 1.0490(4) 0.6848(5) 0.062(2) Uani 1 1 d .
C39 C 0.3308(8) 1.0673(4) 0.6806(5) 0.067(2) Uani 1 1 d .
H39A H 0.2967 1.0781 0.6412 0.080 Uiso 1 1 calc R
C40 C 0.2618(9) 1.0696(4) 0.7344(5) 0.069(3) Uani 1 1 d .
H40A H 0.1817 1.0827 0.7307 0.083 Uiso 1 1 calc R
C41 C 0.3065(9) 1.0535(4) 0.7928(5) 0.065(2) Uani 1 1 d .
C42 C 0.2254(11) 1.0555(4) 0.8511(6) 0.070(3) Uani 1 1 d .
C43 C 0.4258(9) 1.0351(5) 0.7986(6) 0.081(3) Uani 1 1 d .
H43A H 0.4593 1.0246 0.8383 0.097 Uiso 1 1 calc R
C44 C 0.4949(10) 1.0328(5) 0.7437(6) 0.081(3) Uani 1 1 d .
H44A H 0.5750 1.0196 0.7473 0.097 Uiso 1 1 calc R
C45 C 0.5707(8) 0.9983(4) 0.6028(5) 0.064(2) Uani 1 1 d .
C46 C 0.5379(10) 0.9454(4) 0.6282(6) 0.078(3) Uani 1 1 d .
H46A H 0.4822 0.9384 0.6602 0.094 Uiso 1 1 calc R
C47 C 0.6043(9) 0.9082(4) 0.5963(5) 0.073(3) Uani 1 1 d .
H47A H 0.6002 0.8701 0.6014 0.088 Uiso 1 1 calc R
C48 C 0.6818(8) 0.9365(4) 0.5537(5) 0.062(2) Uani 1 1 d .
C49 C 1.1292(15) 0.5977(7) 0.6927(9) 0.129(5) Uiso 1 1 d .
H49A H 1.0630 0.5809 0.7121 0.155 Uiso 1 1 calc R
C50 C 1.3039(17) 0.6580(8) 0.7092(10) 0.161(7) Uiso 1 1 d .
H50A H 1.3154 0.6487 0.6650 0.241 Uiso 1 1 calc R
H50B H 1.3746 0.6465 0.7344 0.241 Uiso 1 1 calc R
H50C H 1.2935 0.6972 0.7133 0.241 Uiso 1 1 calc R
C51 C 1.1777(18) 0.6372(8) 0.8004(10) 0.165(7) Uiso 1 1 d .
H51A H 1.1025 0.6186 0.8099 0.248 Uiso 1 1 calc R
H51B H 1.1708 0.6756 0.8112 0.248 Uiso 1 1 calc R
H51C H 1.2441 0.6209 0.8251 0.248 Uiso 1 1 calc R
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'
Cu Cu 0.3201 1.2651 '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
O2 Pb1 O7 83.3(3) . 2_646
O2 Pb1 O9 79.4(3) . .
O7 Pb1 O9 76.6(3) 2_646 .
O3 Pb2 O6 87.1(3) 2_755 .
O3 Pb2 O5 85.5(2) 2_755 .
O6 Pb2 O5 52.4(2) . .
O3 Pb2 O8 143.5(3) 2_755 2_656
O6 Pb2 O8 98.2(2) . 2_656
O5 Pb2 O8 70.2(2) . 2_656
O3 Pb2 C30 86.7(3) 2_755 .
O6 Pb2 C30 26.2(2) . .
O5 Pb2 C30 26.3(2) . .
O8 Pb2 C30 83.1(3) 2_656 .
N3 Cu1 N2 90.2(3) . .
N3 Cu1 N1 173.5(3) . .
N2 Cu1 N1 89.8(3) . .
N3 Cu1 N4 90.2(3) . .
N2 Cu1 N4 174.7(3) . .
N1 Cu1 N4 90.4(3) . .
C1 O2 Pb1 106.0(6) . .
C18 O3 Pb2 103.9(8) . 2_745
C30 O5 Pb2 91.8(6) . .
C30 O6 Pb2 93.4(6) . .
C42 O7 Pb1 107.5(7) . 2_656
C42 O8 Pb2 144.7(7) . 2_646
C49 O9 Pb1 126.5(10) . .
C9 N1 C12 106.3(7) . .
C9 N1 Cu1 126.8(6) . .
C12 N1 Cu1 126.8(6) . .
C21 N2 C24 106.4(7) . .
C21 N2 Cu1 126.8(6) . .
C24 N2 Cu1 126.8(6) . .
C36 N3 C33 105.9(7) . .
C36 N3 Cu1 126.9(6) . .
C33 N3 Cu1 126.8(6) . .
C48 N4 C45 106.7(7) . .
C48 N4 Cu1 126.6(6) . .
C45 N4 Cu1 126.2(6) . .
C50 N5 C49 123.5(15) . .
C50 N5 C51 116.3(14) . .
C49 N5 C51 120.1(14) . .
O1 C1 O2 125.1(9) . .
O1 C1 C2 117.8(10) . .
O2 C1 C2 117.2(9) . .
C3 C2 C7 118.9(9) . .
C3 C2 C1 119.6(9) . .
C7 C2 C1 121.5(9) . .
C2 C3 C4 120.0(9) . .
C2 C3 H3A 120.0 . .
C4 C3 H3A 120.0 . .
C5 C4 C3 121.6(9) . .
C5 C4 H4A 119.2 . .
C3 C4 H4A 119.2 . .
C4 C5 C6 117.7(9) . .
C4 C5 C8 121.1(8) . .
C6 C5 C8 121.1(8) . .
C7 C6 C5 121.0(9) . .
C7 C6 H6A 119.5 . .
C5 C6 H6A 119.5 . .
C6 C7 C2 120.7(9) . .
C6 C7 H7A 119.6 . .
C2 C7 H7A 119.6 . .
C48 C8 C9 123.4(8) . .
C48 C8 C5 118.5(8) . .
C9 C8 C5 118.1(8) . .
N1 C9 C8 125.7(8) . .
N1 C9 C10 108.9(8) . .
C8 C9 C10 125.1(8) . .
C11 C10 C9 106.6(8) . .
C11 C10 H10A 126.7 . .
C9 C10 H10A 126.7 . .
C10 C11 C12 108.6(8) . .
C10 C11 H11A 125.7 . .
C12 C11 H11A 125.7 . .
N1 C12 C13 125.7(8) . .
N1 C12 C11 109.5(8) . .
C13 C12 C11 124.5(9) . .
C12 C13 C21 122.7(9) . .
C12 C13 C14 118.6(8) . .
C21 C13 C14 118.7(8) . .
C20 C14 C15 118.9(9) . .
C20 C14 C13 119.9(9) . .
C15 C14 C13 121.2(9) . .
C16 C15 C14 119.0(10) . .
C16 C15 H15A 120.5 . .
C14 C15 H15A 120.5 . .
C15 C16 C17 121.8(10) . .
C15 C16 H16A 119.1 . .
C17 C16 H16A 119.1 . .
C19 C17 C16 118.4(9) . .
C19 C17 C18 120.8(11) . .
C16 C17 C18 120.9(10) . .
O4 C18 O3 121.8(11) . .
O4 C18 C17 120.2(11) . .
O3 C18 C17 118.1(12) . .
C17 C19 C20 120.0(10) . .
C17 C19 H19A 120.0 . .
C20 C19 H19A 120.0 . .
C14 C20 C19 121.8(9) . .
C14 C20 H20A 119.1 . .
C19 C20 H20A 119.1 . .
N2 C21 C13 126.6(8) . .
N2 C21 C22 108.9(8) . .
C13 C21 C22 124.1(9) . .
C23 C22 C21 107.9(9) . .
C23 C22 H22A 126.1 . .
C21 C22 H22A 126.1 . .
C22 C23 C24 106.2(8) . .
C22 C23 H23A 126.9 . .
C24 C23 H23A 126.9 . .
N2 C24 C25 125.7(9) . .
N2 C24 C23 110.6(8) . .
C25 C24 C23 123.3(8) . .
C33 C25 C24 123.5(8) . .
C33 C25 C26 118.7(8) . .
C24 C25 C26 117.8(8) . .
C27 C26 C32 116.9(8) . .
C27 C26 C25 119.7(8) . .
C32 C26 C25 123.4(8) . .
C26 C27 C28 123.1(10) . .
C26 C27 H27A 118.5 . .
C28 C27 H27A 118.5 . .
C27 C28 C29 120.7(11) . .
C27 C28 H28A 119.7 . .
C29 C28 H28A 119.7 . .
C28 C29 C31 118.1(9) . .
C28 C29 C30 120.9(9) . .
C31 C29 C30 121.0(9) . .
O6 C30 O5 122.3(9) . .
O6 C30 C29 119.6(9) . .
O5 C30 C29 118.1(9) . .
O6 C30 Pb2 60.5(5) . .
O5 C30 Pb2 61.9(5) . .
C29 C30 Pb2 177.5(6) . .
C32 C31 C29 118.4(9) . .
C32 C31 H31A 120.8 . .
C29 C31 H31A 120.8 . .
C26 C32 C31 122.8(10) . .
C26 C32 H32A 118.6 . .
C31 C32 H32A 118.6 . .
C25 C33 N3 125.3(8) . .
C25 C33 C34 125.5(9) . .
N3 C33 C34 109.2(8) . .
C35 C34 C33 107.9(9) . .
C35 C34 H34A 126.0 . .
C33 C34 H34A 126.0 . .
C34 C35 C36 108.0(9) . .
C34 C35 H35A 126.0 . .
C36 C35 H35A 126.0 . .
N3 C36 C37 125.8(8) . .
N3 C36 C35 109.0(8) . .
C37 C36 C35 125.2(9) . .
C36 C37 C45 122.8(9) . .
C36 C37 C38 116.8(8) . .
C45 C37 C38 120.3(8) . .
C44 C38 C39 117.2(9) . .
C44 C38 C37 121.5(9) . .
C39 C38 C37 121.3(9) . .
C40 C39 C38 120.2(10) . .
C40 C39 H39A 119.9 . .
C38 C39 H39A 119.9 . .
C41 C40 C39 122.2(10) . .
C41 C40 H40A 118.9 . .
C39 C40 H40A 118.9 . .
C40 C41 C43 119.0(10) . .
C40 C41 C42 120.4(9) . .
C43 C41 C42 120.6(10) . .
O8 C42 O7 123.9(10) . .
O8 C42 C41 119.1(10) . .
O7 C42 C41 116.9(10) . .
C41 C43 C44 118.3(10) . .
C41 C43 H43A 120.9 . .
C44 C43 H43A 120.9 . .
C38 C44 C43 123.0(10) . .
C38 C44 H44A 118.5 . .
C43 C44 H44A 118.5 . .
N4 C45 C37 126.4(8) . .
N4 C45 C46 109.9(8) . .
C37 C45 C46 123.4(9) . .
C47 C46 C45 105.6(9) . .
C47 C46 H46A 127.2 . .
C45 C46 H46A 127.2 . .
C46 C47 C48 109.1(9) . .
C46 C47 H47A 125.5 . .
C48 C47 H47A 125.5 . .
N4 C48 C8 125.4(8) . .
N4 C48 C47 108.5(8) . .
C8 C48 C47 125.9(8) . .
O9 C49 N5 126.4(17) . .
O9 C49 H49A 116.8 . .
N5 C49 H49A 116.8 . .
N5 C50 H50A 109.5 . .
N5 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
N5 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
N5 C51 H51A 109.5 . .
N5 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
N5 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O2 2.318(7) .
Pb1 O7 2.340(7) 2_646
Pb1 O9 2.397(8) .
Pb2 O3 2.430(8) 2_755
Pb2 O6 2.486(7) .
Pb2 O5 2.518(6) .
Pb2 O8 2.693(8) 2_656
Pb2 C30 2.852(10) .
Cu1 N3 1.992(7) .
Cu1 N2 1.995(7) .
Cu1 N1 1.998(7) .
Cu1 N4 1.999(7) .
O1 C1 1.228(12) .
O2 C1 1.257(12) .
O3 C18 1.271(13) .
O3 Pb2 2.430(8) 2_745
O4 C18 1.226(14) .
O5 C30 1.264(11) .
O6 C30 1.260(11) .
O7 C42 1.260(12) .
O7 Pb1 2.340(7) 2_656
O8 C42 1.229(12) .
O8 Pb2 2.693(8) 2_646
O9 C49 1.145(18) .
N1 C9 1.357(11) .
N1 C12 1.383(11) .
N2 C21 1.362(11) .
N2 C24 1.365(11) .
N3 C36 1.386(12) .
N3 C33 1.394(11) .
N4 C48 1.364(11) .
N4 C45 1.371(11) .
N5 C50 1.370(19) .
N5 C49 1.373(18) .
N5 C51 1.49(2) .
C1 C2 1.523(13) .
C2 C3 1.377(14) .
C2 C7 1.383(14) .
C3 C4 1.387(13) .
C3 H3A 0.9300 .
C4 C5 1.376(12) .
C4 H4A 0.9300 .
C5 C6 1.389(13) .
C5 C8 1.508(12) .
C6 C7 1.376(13) .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C8 C48 1.401(13) .
C8 C9 1.405(13) .
C9 C10 1.457(13) .
C10 C11 1.330(14) .
C10 H10A 0.9300 .
C11 C12 1.405(12) .
C11 H11A 0.9300 .
C12 C13 1.388(12) .
C13 C21 1.395(12) .
C13 C14 1.498(13) .
C14 C20 1.351(14) .
C14 C15 1.402(13) .
C15 C16 1.371(14) .
C15 H15A 0.9300 .
C16 C17 1.392(15) .
C16 H16A 0.9300 .
C17 C19 1.362(14) .
C17 C18 1.496(15) .
C19 C20 1.390(14) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C21 C22 1.437(13) .
C22 C23 1.346(13) .
C22 H22A 0.9300 .
C23 C24 1.423(13) .
C23 H23A 0.9300 .
C24 C25 1.414(12) .
C25 C33 1.374(13) .
C25 C26 1.479(12) .
C26 C27 1.347(13) .
C26 C32 1.371(13) .
C27 C28 1.372(14) .
C27 H27A 0.9300 .
C28 C29 1.378(14) .
C28 H28A 0.9300 .
C29 C31 1.401(13) .
C29 C30 1.489(13) .
C31 C32 1.401(13) .
C31 H31A 0.9300 .
C32 H32A 0.9300 .
C33 C34 1.430(13) .
C34 C35 1.335(14) .
C34 H34A 0.9300 .
C35 C36 1.439(13) .
C35 H35A 0.9300 .
C36 C37 1.390(13) .
C37 C45 1.394(13) .
C37 C38 1.493(13) .
C38 C44 1.364(14) .
C38 C39 1.381(13) .
C39 C40 1.369(13) .
C39 H39A 0.9300 .
C40 C41 1.357(14) .
C40 H40A 0.9300 .
C41 C43 1.375(14) .
C41 C42 1.526(14) .
C43 C44 1.391(14) .
C43 H43A 0.9300 .
C44 H44A 0.9300 .
C45 C46 1.432(13) .
C46 C47 1.343(14) .
C46 H46A 0.9300 .
C47 C48 1.421(13) .
C47 H47A 0.9300 .
C49 H49A 0.9300 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
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
_platon_squeeze_void_content
1 0.079 0.222 0.217 362 57 ' '
2 -0.123 0.722 0.283 362 57 ' '
3 0.076 0.278 0.717 362 57 ' '
4 -0.124 0.778 0.783 362 57 ' '
