#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/95/7009554.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_7009554
loop_
_publ_author_name
'Furutachi, Hideki'
'Fujinami, Shuhei'
'Suzuki, Masatatsu'
'Ōkawa, Hisashi'
_publ_contact_author
;
    ENTER NAME
 ENTER ADDRESS
;
_publ_section_title
;
 Dinuclear CoIIMII (M = Pb or Co) complexes having a
 “Co(salen)” entity in a macrocyclic framework: ligand
 modulation effect and neighboring metal(II) effect upon oxygenation at
 the “Co(salen)” center
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2761
_journal_paper_doi               10.1039/b001881n
_journal_year                    2000
_chemical_formula_sum            'C30 H43 Cl2 Co N5 O12 Pb'
_chemical_formula_weight         1002.74
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Thu Feb 25 17:55:47 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 109.72(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.593(8)
_cell_length_b                   12.024(6)
_cell_length_c                   20.068(6)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     3769(3)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      -0.06240
_diffrn_orient_matrix_UB_12      -0.00478
_diffrn_orient_matrix_UB_13      -0.00663
_diffrn_orient_matrix_UB_21      -0.01381
_diffrn_orient_matrix_UB_22      -0.00131
_diffrn_orient_matrix_UB_23      -0.05250
_diffrn_orient_matrix_UB_31      0.00381
_diffrn_orient_matrix_UB_32      -0.08302
_diffrn_orient_matrix_UB_33      0.00121
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K('
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.081
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7098
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        -3.67
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.115
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.413
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1988.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.84
_refine_diff_density_min         -1.79
_refine_ls_extinction_coef       0.0019(4)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.459
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     461
_refine_ls_number_reflns         5302
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0511
_refine_ls_shift/esd_max         0.0680
_refine_ls_shift/esd_mean        0.0030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[s2(Fo)] = [s 2c(Fo) + p2Fo2/4]-1'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0772
_reflns_number_observed          5302
_reflns_number_total             6822
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            b001881n.txt
_cod_data_source_block           '[CoPb(L2)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[s2(Fo)] = [s 2c(Fo) +
p2Fo2/4]-1' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[s2(Fo)] = [s 2c(Fo) + p2Fo2/4]-1'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3768(2)
_cod_original_sg_symbol_H-M      'P 21/c       '
_cod_original_formula_sum        'C30 H43 Cl2 Co N5 O12 Pb '
_cod_database_code               7009554
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_refinement_flags
Pb -0.81396(2) -0.01240(2) -0.05436(1) 0.0427(1) Uani d . 1.00 .
Co -0.74656(7) -0.03749(9) 0.12774(5) 0.0376(3) Uani d . 1.00 .
Cl1 -0.8662(2) 0.2996(2) -0.1404(1) 0.0538(6) Uani d . 1.00 .
Cl2 -0.6527(2) 0.0157(3) -0.1673(2) 0.083(1) Uani d . 1.00 .
O1 -0.8312(3) 0.0504(4) 0.0603(3) 0.043(1) Uani d . 1.00 .
O2 -0.7840(3) -0.1501(4) 0.0556(3) 0.044(1) Uani d . 1.00 .
O3 -0.6501(5) 0.0030(5) 0.0769(4) 0.056(2) Uani d . 1.00 .
O4 -0.8135(5) 0.2332(8) -0.0837(5) 0.095(3) Uani d . 1.00 .
O5 -0.9502(5) 0.3027(6) -0.1363(4) 0.081(3) Uani d . 1.00 .
O6 -0.8346(6) 0.4096(6) -0.1354(4) 0.099(3) Uani d . 1.00 .
O7 -0.8698(5) 0.2555(7) -0.2065(4) 0.089(3) Uani d . 1.00 .
O8 -0.637(1) 0.074(1) -0.1119(8) 0.209(8) Uani d . 1.00 .
O9 -0.648(2) -0.073(2) -0.152(1) 0.44(2) Uani d . 1.00 .
O10 -0.597(1) 0.025(3) -0.195(1) 0.42(2) Uani d . 1.00 .
O11 -0.7257(9) 0.040(1) -0.2211(9) 0.181(7) Uani d . 1.00 .
O12 -0.4547(7) 0.164(1) -0.0707(8) 0.166(6) Uani d . 1.00 .
N1 -0.7175(4) 0.0734(5) 0.1989(3) 0.041(2) Uani d . 1.00 .
N2 -0.6820(4) -0.1331(6) 0.2003(3) 0.046(2) Uani d . 1.00 .
N3 -0.8657(5) -0.2045(6) -0.0977(4) 0.054(2) Uani d . 1.00 .
N4 -0.9006(5) -0.0107(6) -0.1868(4) 0.053(2) Uani d . 1.00 .
N5 -0.9612(4) 0.0469(6) -0.0755(3) 0.043(2) Uani d . 1.00 .
C1 -0.9683(9) 0.4649(9) 0.1001(6) 0.081(4) Uani d . 1.00 .
C2 -0.9312(7) 0.3547(8) 0.0909(5) 0.062(3) Uani d . 1.00 .
C3 -0.8604(6) 0.3121(7) 0.1408(4) 0.054(3) Uani d . 1.00 .
C4 -0.8254(5) 0.2073(6) 0.1337(4) 0.044(2) Uani d . 1.00 .
C5 -0.8625(5) 0.1453(6) 0.0700(4) 0.040(2) Uani d . 1.00 .
C6 -0.9368(5) 0.1868(7) 0.0200(4) 0.043(2) Uani d . 1.00 .
C7 -0.9705(6) 0.2882(8) 0.0315(4) 0.054(3) Uani d . 1.00 .
C8 -0.7547(5) 0.1678(7) 0.1937(4) 0.051(3) Uani d . 1.00 .
C9 -0.6429(6) 0.0435(8) 0.2648(5) 0.055(3) Uani d . 1.00 .
C10 -0.5621(6) 0.0640(10) 0.2474(5) 0.069(3) Uani d . 1.00 .
C11 -0.6406(6) 0.1077(9) 0.3267(5) 0.065(3) Uani d . 1.00 .
C12 -0.6538(6) -0.0834(8) 0.2752(4) 0.054(3) Uani d . 1.00 .
C13 -0.5724(7) -0.1364(10) 0.3202(5) 0.081(4) Uani d . 1.00 .
C14 -0.7279(7) -0.1050(10) 0.3029(5) 0.072(3) Uani d . 1.00 .
C15 -0.6734(5) -0.2373(7) 0.1922(4) 0.049(2) Uani d . 1.00 .
C16 -0.7069(5) -0.3007(7) 0.1274(4) 0.045(2) Uani d . 1.00 .
C17 -0.6810(6) -0.4128(7) 0.1310(5) 0.054(3) Uani d . 1.00 .
C18 -0.7065(6) -0.4831(7) 0.0749(5) 0.055(3) Uani d . 1.00 .
C19 -0.6787(7) -0.6028(9) 0.0813(6) 0.074(3) Uani d . 1.00 .
C20 -0.7568(6) -0.4380(7) 0.0115(5) 0.054(3) Uani d . 1.00 .
C21 -0.7829(5) -0.3262(7) 0.0031(4) 0.047(2) Uani d . 1.00 .
C22 -0.7580(5) -0.2514(7) 0.0617(4) 0.045(2) Uani d . 1.00 .
C23 -0.8366(6) -0.2989(8) -0.0681(5) 0.057(3) Uani d . 1.00 .
C24 -0.9171(7) -0.2100(8) -0.1747(5) 0.064(3) Uani d . 1.00 .
C25 -0.8926(7) -0.1203(8) -0.2151(5) 0.065(3) Uani d . 1.00 .
C26 -0.9880(7) 0.0294(8) -0.2023(5) 0.059(3) Uani d . 1.00 .
C27 -1.0215(7) 0.0057(7) -0.1413(6) 0.057(3) Uani d . 1.00 .
C28 -0.9833(5) 0.1279(7) -0.0443(4) 0.047(2) Uani d . 1.00 .
C29 -0.6196(7) 0.1090(9) 0.0635(6) 0.077(4) Uani d . 1.00 .
C30 -0.439(1) 0.225(2) -0.0132(9) 0.163(9) Uani d . 1.00 .
H1 -1.0178 0.4794 0.0602 0.0984 Uiso calc . 1.00 .
H2 -0.9273 0.5217 0.1048 0.0984 Uiso calc . 1.00 .
H3 -0.9841 0.4628 0.1416 0.0984 Uiso calc . 1.00 .
H4 -0.8331 0.3554 0.1822 0.0635 Uiso calc . 1.00 .
H5 -1.0229 0.3125 -0.0024 0.0644 Uiso calc . 1.00 .
H6 -0.7339 0.2165 0.2335 0.0614 Uiso calc . 1.00 .
H7 -0.5590 0.1403 0.2365 0.0819 Uiso calc . 1.00 .
H8 -0.5135 0.0444 0.2869 0.0819 Uiso calc . 1.00 .
H9 -0.5631 0.0200 0.2077 0.0819 Uiso calc . 1.00 .
H10 -0.5924 0.0881 0.3658 0.0787 Uiso calc . 1.00 .
H11 -0.6916 0.0948 0.3374 0.0787 Uiso calc . 1.00 .
H12 -0.6378 0.1853 0.3166 0.0787 Uiso calc . 1.00 .
H13 -0.5288 -0.1229 0.3002 0.0950 Uiso calc . 1.00 .
H14 -0.5804 -0.2144 0.3227 0.0950 Uiso calc . 1.00 .
H15 -0.5555 -0.1057 0.3665 0.0950 Uiso calc . 1.00 .
H16 -0.7779 -0.0681 0.2734 0.0844 Uiso calc . 1.00 .
H17 -0.7131 -0.0769 0.3498 0.0844 Uiso calc . 1.00 .
H18 -0.7384 -0.1824 0.3028 0.0844 Uiso calc . 1.00 .
H19 -0.6423 -0.2777 0.2336 0.0597 Uiso calc . 1.00 .
H20 -0.6448 -0.4416 0.1750 0.0646 Uiso calc . 1.00 .
H21 -0.6992 -0.6385 0.1145 0.0883 Uiso calc . 1.00 .
H22 -0.6186 -0.6069 0.0961 0.0883 Uiso calc . 1.00 .
H23 -0.7031 -0.6374 0.0362 0.0883 Uiso calc . 1.00 .
H24 -0.7748 -0.4844 -0.0286 0.0642 Uiso calc . 1.00 .
H25 -0.8540 -0.3616 -0.0987 0.0687 Uiso calc . 1.00 .
H26 -0.9076 -0.2804 -0.1924 0.0765 Uiso calc . 1.00 .
H27 -0.9759 -0.2026 -0.1803 0.0765 Uiso calc . 1.00 .
H28 -0.9291 -0.1261 -0.2626 0.0772 Uiso calc . 1.00 .
H29 -0.8350 -0.1335 -0.2120 0.0772 Uiso calc . 1.00 .
H30 -0.8726 0.0409 -0.2085 0.0623 Uiso calc . 1.00 .
H31 -1.0241 -0.0056 -0.2436 0.0709 Uiso calc . 1.00 .
H32 -0.9892 0.1082 -0.2097 0.0709 Uiso calc . 1.00 .
H33 -1.0292 -0.0716 -0.1382 0.0689 Uiso calc . 1.00 .
H34 -1.0754 0.0426 -0.1506 0.0689 Uiso calc . 1.00 .
H35 -1.0405 0.1525 -0.0671 0.0561 Uiso calc . 1.00 .
H36 -0.5960 0.1484 0.1067 0.0908 Uiso calc . 1.00 .
H37 -0.6662 0.1507 0.0325 0.0908 Uiso calc . 1.00 .
H38 -0.5773 0.0992 0.0420 0.0908 Uiso calc . 1.00 .
H39 -0.4704 0.2047 0.0166 0.1785 Uiso calc . 1.00 .
H40 -0.3787 0.2279 0.0158 0.1785 Uiso calc . 1.00 .
H41 -0.4539 0.3048 -0.0258 0.1785 Uiso calc . 1.00 .
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 120 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 172 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O 0 48 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N 0 20 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Pb 0 4 -3.394 10.111
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Co 0 4 0.349 0.972
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl 0 8 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-2 -2 0
-1 -2 -2
-2 -2 3
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 PB O2 58.6(2) 1_555 1_555 1_555 yes
O1 PB O3 62.8(2) 1_555 1_555 1_555 yes
O1 PB O4 83.9(2) 1_555 1_555 1_555 yes
O1 PB N3 117.3(2) 1_555 1_555 1_555 yes
O1 PB N4 138.3(2) 1_555 1_555 1_555 yes
O1 PB N5 69.9(2) 1_555 1_555 1_555 yes
O2 PB O3 57.8(2) 1_555 1_555 1_555 yes
O2 PB O4 139.3(2) 1_555 1_555 1_555 yes
O2 PB N3 70.3(2) 1_555 1_555 1_555 yes
O2 PB N4 138.3(2) 1_555 1_555 1_555 yes
O2 PB N5 102.8(2) 1_555 1_555 1_555 yes
O3 PB O4 92.8(2) 1_555 1_555 1_555 yes
O3 PB N3 116.7(2) 1_555 1_555 1_555 yes
O3 PB N4 155.5(2) 1_555 1_555 1_555 yes
O3 PB N5 132.3(2) 1_555 1_555 1_555 yes
O4 PB N3 148.9(2) 1_555 1_555 1_555 yes
O4 PB N4 80.0(2) 1_555 1_555 1_555 yes
O4 PB N5 75.4(2) 1_555 1_555 1_555 yes
N3 PB N4 69.0(2) 1_555 1_555 1_555 yes
N3 PB N5 90.2(2) 1_555 1_555 1_555 yes
N4 PB N5 68.8(2) 1_555 1_555 1_555 yes
O1 CO O2 83.3(2) 1_555 1_555 1_555 yes
O1 CO O3 91.4(2) 1_555 1_555 1_555 yes
O1 CO N1 94.8(2) 1_555 1_555 1_555 yes
O1 CO N2 168.1(3) 1_555 1_555 1_555 yes
O2 CO O3 84.8(2) 1_555 1_555 1_555 yes
O2 CO N1 176.0(3) 1_555 1_555 1_555 yes
O2 CO N2 96.1(3) 1_555 1_555 1_555 yes
O3 CO N1 98.8(3) 1_555 1_555 1_555 yes
O3 CO N2 100.3(3) 1_555 1_555 1_555 yes
N1 CO N2 85.0(3) 1_555 1_555 1_555 yes
O4 CL1 O5 108.5(5) 1_555 1_555 1_555 yes
O4 CL1 O6 110.8(5) 1_555 1_555 1_555 yes
O4 CL1 O7 111.1(6) 1_555 1_555 1_555 yes
O5 CL1 O6 108.6(5) 1_555 1_555 1_555 yes
O5 CL1 O7 109.4(5) 1_555 1_555 1_555 yes
O6 CL1 O7 108.4(5) 1_555 1_555 1_555 yes
O8 CL2 O9 108(1) 1_555 1_555 1_555 yes
O8 CL2 O10 112(1) 1_555 1_555 1_555 yes
O8 CL2 O11 116(1) 1_555 1_555 1_555 yes
O9 CL2 O10 102(2) 1_555 1_555 1_555 yes
O9 CL2 O11 112(1) 1_555 1_555 1_555 yes
O10 CL2 O11 102(1) 1_555 1_555 1_555 yes
PB O1 CO 101.4(2) 1_555 1_555 1_555 yes
PB O1 C5 125.0(4) 1_555 1_555 1_555 yes
CO O1 C5 128.2(5) 1_555 1_555 1_555 yes
PB O2 CO 96.2(2) 1_555 1_555 1_555 yes
PB O2 C22 129.0(5) 1_555 1_555 1_555 yes
CO O2 C22 125.7(5) 1_555 1_555 1_555 yes
PB O3 CO 79.4(2) 1_555 1_555 1_555 yes
PB O3 C29 99.1(6) 1_555 1_555 1_555 yes
CO O3 C29 129.6(6) 1_555 1_555 1_555 yes
PB O4 CL1 131.7(5) 1_555 1_555 1_555 yes
CO N1 C8 124.8(6) 1_555 1_555 1_555 yes
CO N1 C9 114.5(5) 1_555 1_555 1_555 yes
C8 N1 C9 120.7(7) 1_555 1_555 1_555 yes
CO N2 C12 115.2(5) 1_555 1_555 1_555 yes
CO N2 C15 124.1(6) 1_555 1_555 1_555 yes
C12 N2 C15 119.7(7) 1_555 1_555 1_555 yes
PB N3 C23 128.0(6) 1_555 1_555 1_555 yes
PB N3 C24 114.1(5) 1_555 1_555 1_555 yes
C23 N3 C24 115.4(7) 1_555 1_555 1_555 yes
PB N4 C25 107.7(5) 1_555 1_555 1_555 yes
PB N4 C26 113.3(6) 1_555 1_555 1_555 yes
PB N4 H30 106.7(5) 1_555 1_555 1_555 no
C25 N4 C26 115.5(8) 1_555 1_555 1_555 yes
C25 N4 H30 106.4(8) 1_555 1_555 1_555 no
C26 N4 H30 106.7(7) 1_555 1_555 1_555 no
PB N5 C27 113.7(5) 1_555 1_555 1_555 yes
PB N5 C28 125.0(6) 1_555 1_555 1_555 yes
C27 N5 C28 119.0(7) 1_555 1_555 1_555 yes
C2 C1 H1 109(1) 1_555 1_555 1_555 no
C2 C1 H2 109(1) 1_555 1_555 1_555 no
C2 C1 H3 109.2(9) 1_555 1_555 1_555 no
H1 C1 H2 109(1) 1_555 1_555 1_555 no
H1 C1 H3 108(1) 1_555 1_555 1_555 no
H2 C1 H3 109(1) 1_555 1_555 1_555 no
C1 C2 C3 122.1(10) 1_555 1_555 1_555 yes
C1 C2 C7 121.1(9) 1_555 1_555 1_555 yes
C3 C2 C7 116.7(8) 1_555 1_555 1_555 yes
C2 C3 C4 122.9(8) 1_555 1_555 1_555 yes
C2 C3 H4 118.2(9) 1_555 1_555 1_555 no
C4 C3 H4 118.9(9) 1_555 1_555 1_555 no
C3 C4 C5 119.2(7) 1_555 1_555 1_555 yes
C3 C4 C8 116.9(7) 1_555 1_555 1_555 yes
C5 C4 C8 123.8(7) 1_555 1_555 1_555 yes
O1 C5 C4 121.4(7) 1_555 1_555 1_555 yes
O1 C5 C6 120.6(7) 1_555 1_555 1_555 yes
C4 C5 C6 117.9(7) 1_555 1_555 1_555 yes
C5 C6 C7 120.1(8) 1_555 1_555 1_555 yes
C5 C6 C28 122.9(7) 1_555 1_555 1_555 yes
C7 C6 C28 116.9(7) 1_555 1_555 1_555 yes
C2 C7 C6 122.8(8) 1_555 1_555 1_555 yes
C2 C7 H5 118.9(9) 1_555 1_555 1_555 no
C6 C7 H5 118.3(9) 1_555 1_555 1_555 no
N1 C8 C4 126.3(7) 1_555 1_555 1_555 yes
N1 C8 H6 116.6(9) 1_555 1_555 1_555 no
C4 C8 H6 117.2(8) 1_555 1_555 1_555 no
N1 C9 C10 106.6(7) 1_555 1_555 1_555 yes
N1 C9 C11 113.4(8) 1_555 1_555 1_555 yes
N1 C9 C12 104.5(6) 1_555 1_555 1_555 yes
C10 C9 C11 110.0(8) 1_555 1_555 1_555 yes
C10 C9 C12 109.9(8) 1_555 1_555 1_555 yes
C11 C9 C12 112.1(8) 1_555 1_555 1_555 yes
C9 C10 H7 109(1) 1_555 1_555 1_555 no
C9 C10 H8 109.7(9) 1_555 1_555 1_555 no
C9 C10 H9 109.7(8) 1_555 1_555 1_555 no
H7 C10 H8 109.6(9) 1_555 1_555 1_555 no
H7 C10 H9 109(1) 1_555 1_555 1_555 no
H8 C10 H9 109(1) 1_555 1_555 1_555 no
C9 C11 H10 110.5(9) 1_555 1_555 1_555 no
C9 C11 H11 109.7(9) 1_555 1_555 1_555 no
C9 C11 H12 109.0(9) 1_555 1_555 1_555 no
H10 C11 H11 109(1) 1_555 1_555 1_555 no
H10 C11 H12 109.4(9) 1_555 1_555 1_555 no
H11 C11 H12 108(1) 1_555 1_555 1_555 no
N2 C12 C9 105.1(6) 1_555 1_555 1_555 yes
N2 C12 C13 110.0(8) 1_555 1_555 1_555 yes
N2 C12 C14 105.8(7) 1_555 1_555 1_555 yes
C9 C12 C13 112.2(8) 1_555 1_555 1_555 yes
C9 C12 C14 111.0(8) 1_555 1_555 1_555 yes
C13 C12 C14 112.4(9) 1_555 1_555 1_555 yes
C12 C13 H13 109.4(10) 1_555 1_555 1_555 no
C12 C13 H14 109.8(10) 1_555 1_555 1_555 no
C12 C13 H15 109(1) 1_555 1_555 1_555 no
H13 C13 H14 109(1) 1_555 1_555 1_555 no
H13 C13 H15 109(1) 1_555 1_555 1_555 no
H14 C13 H15 109(1) 1_555 1_555 1_555 no
C12 C14 H16 109.4(9) 1_555 1_555 1_555 no
C12 C14 H17 109.2(9) 1_555 1_555 1_555 no
C12 C14 H18 109.6(10) 1_555 1_555 1_555 no
H16 C14 H17 109(1) 1_555 1_555 1_555 no
H16 C14 H18 109(1) 1_555 1_555 1_555 no
H17 C14 H18 109(1) 1_555 1_555 1_555 no
N2 C15 C16 127.2(7) 1_555 1_555 1_555 yes
N2 C15 H19 116.3(8) 1_555 1_555 1_555 no
C16 C15 H19 116.5(8) 1_555 1_555 1_555 no
C15 C16 C17 116.1(7) 1_555 1_555 1_555 yes
C15 C16 C22 122.5(7) 1_555 1_555 1_555 yes
C17 C16 C22 121.2(7) 1_555 1_555 1_555 yes
C16 C17 C18 123.3(8) 1_555 1_555 1_555 yes
C16 C17 H20 118.8(8) 1_555 1_555 1_555 no
C18 C17 H20 117.9(8) 1_555 1_555 1_555 no
C17 C18 C19 121.6(9) 1_555 1_555 1_555 yes
C17 C18 C20 116.4(8) 1_555 1_555 1_555 yes
C19 C18 C20 121.9(9) 1_555 1_555 1_555 yes
C18 C19 H21 108(1) 1_555 1_555 1_555 no
C18 C19 H22 109.8(10) 1_555 1_555 1_555 no
C18 C19 H23 108.5(9) 1_555 1_555 1_555 no
H21 C19 H22 110.4(10) 1_555 1_555 1_555 no
H21 C19 H23 109(1) 1_555 1_555 1_555 no
H22 C19 H23 109(1) 1_555 1_555 1_555 no
C18 C20 C21 123.7(8) 1_555 1_555 1_555 yes
C18 C20 H24 118.4(8) 1_555 1_555 1_555 no
C21 C20 H24 118.0(9) 1_555 1_555 1_555 no
C20 C21 C22 120.9(7) 1_555 1_555 1_555 yes
C20 C21 C23 113.5(7) 1_555 1_555 1_555 yes
C22 C21 C23 125.6(8) 1_555 1_555 1_555 yes
O2 C22 C16 123.7(7) 1_555 1_555 1_555 yes
O2 C22 C21 121.8(7) 1_555 1_555 1_555 yes
C16 C22 C21 114.4(7) 1_555 1_555 1_555 yes
N3 C23 C21 131.5(8) 1_555 1_555 1_555 yes
N3 C23 H25 114.4(9) 1_555 1_555 1_555 no
C21 C23 H25 114.1(8) 1_555 1_555 1_555 no
N3 C24 C25 111.5(8) 1_555 1_555 1_555 yes
N3 C24 H26 108.5(8) 1_555 1_555 1_555 no
N3 C24 H27 108.9(9) 1_555 1_555 1_555 no
C25 C24 H26 109.3(9) 1_555 1_555 1_555 no
C25 C24 H27 109.1(9) 1_555 1_555 1_555 no
H26 C24 H27 109.5(9) 1_555 1_555 1_555 no
N4 C25 C24 111.4(8) 1_555 1_555 1_555 yes
N4 C25 H28 110.4(9) 1_555 1_555 1_555 no
N4 C25 H29 110.4(9) 1_555 1_555 1_555 no
C24 C25 H28 107.3(9) 1_555 1_555 1_555 no
C24 C25 H29 107.3(9) 1_555 1_555 1_555 no
H28 C25 H29 110.0(9) 1_555 1_555 1_555 no
N4 C26 C27 111.7(8) 1_555 1_555 1_555 yes
N4 C26 H31 109.3(10) 1_555 1_555 1_555 no
N4 C26 H32 109.2(9) 1_555 1_555 1_555 no
C27 C26 H31 109.0(9) 1_555 1_555 1_555 no
C27 C26 H32 108.2(9) 1_555 1_555 1_555 no
H31 C26 H32 109.5(9) 1_555 1_555 1_555 no
N5 C27 C26 109.9(8) 1_555 1_555 1_555 yes
N5 C27 H33 110.1(9) 1_555 1_555 1_555 no
N5 C27 H34 109.4(8) 1_555 1_555 1_555 no
C26 C27 H33 109.2(9) 1_555 1_555 1_555 no
C26 C27 H34 108.9(9) 1_555 1_555 1_555 no
H33 C27 H34 109.2(10) 1_555 1_555 1_555 no
N5 C28 C6 131.1(7) 1_555 1_555 1_555 yes
N5 C28 H35 113.9(8) 1_555 1_555 1_555 no
C6 C28 H35 115.0(8) 1_555 1_555 1_555 no
O3 C29 H36 109.6(9) 1_555 1_555 1_555 no
O3 C29 H37 109.3(10) 1_555 1_555 1_555 no
O3 C29 H38 109.8(10) 1_555 1_555 1_555 no
H36 C29 H37 109(1) 1_555 1_555 1_555 no
H36 C29 H38 109(1) 1_555 1_555 1_555 no
H37 C29 H38 109(1) 1_555 1_555 1_555 no
O12 C30 H39 114(1) 1_555 1_555 1_555 no
O12 C30 H40 114(1) 1_555 1_555 1_555 no
O12 C30 H41 110(1) 1_555 1_555 1_555 no
H39 C30 H40 107(1) 1_555 1_555 1_555 no
H39 C30 H41 104(1) 1_555 1_555 1_555 no
H40 C30 H41 103(1) 1_555 1_555 1_555 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
PB O1 2.529(5) 1_555 1_555 yes
PB O2 2.668(5) 1_555 1_555 yes
PB O3 3.088(8) 1_555 1_555 yes
PB O4 3.011(9) 1_555 1_555 yes
PB N3 2.514(7) 1_555 1_555 yes
PB N4 2.560(7) 1_555 1_555 yes
PB N5 2.441(7) 1_555 1_555 yes
CO O1 1.907(5) 1_555 1_555 yes
CO O2 1.926(5) 1_555 1_555 yes
CO O3 2.222(7) 1_555 1_555 yes
CO N1 1.894(6) 1_555 1_555 yes
CO N2 1.881(7) 1_555 1_555 yes
CL1 O4 1.423(8) 1_555 1_555 yes
CL1 O5 1.423(7) 1_555 1_555 yes
CL1 O6 1.414(8) 1_555 1_555 yes
CL1 O7 1.410(7) 1_555 1_555 yes
CL2 O8 1.27(1) 1_555 1_555 yes
CL2 O9 1.10(2) 1_555 1_555 yes
CL2 O10 1.23(2) 1_555 1_555 yes
CL2 O11 1.36(1) 1_555 1_555 yes
O1 C5 1.296(9) 1_555 1_555 yes
O2 C22 1.283(9) 1_555 1_555 yes
O3 C29 1.43(1) 1_555 1_555 yes
O12 C30 1.32(2) 1_555 1_555 yes
N1 C8 1.28(1) 1_555 1_555 yes
N1 C9 1.52(1) 1_555 1_555 yes
N2 C12 1.54(1) 1_555 1_555 yes
N2 C15 1.28(1) 1_555 1_555 yes
N3 C23 1.30(1) 1_555 1_555 yes
N3 C24 1.49(1) 1_555 1_555 yes
N4 C25 1.46(1) 1_555 1_555 yes
N4 C26 1.46(1) 1_555 1_555 yes
N5 C27 1.45(1) 1_555 1_555 yes
N5 C28 1.28(1) 1_555 1_555 yes
C1 C2 1.50(1) 1_555 1_555 yes
C2 C3 1.36(1) 1_555 1_555 yes
C2 C7 1.40(1) 1_555 1_555 yes
C3 C4 1.41(1) 1_555 1_555 yes
C4 C5 1.43(1) 1_555 1_555 yes
C4 C8 1.45(1) 1_555 1_555 yes
C5 C6 1.39(1) 1_555 1_555 yes
C6 C7 1.39(1) 1_555 1_555 yes
C6 C28 1.45(1) 1_555 1_555 yes
C9 C10 1.51(1) 1_555 1_555 yes
C9 C11 1.45(1) 1_555 1_555 yes
C9 C12 1.56(1) 1_555 1_555 yes
C12 C13 1.49(1) 1_555 1_555 yes
C12 C14 1.53(1) 1_555 1_555 yes
C15 C16 1.45(1) 1_555 1_555 yes
C16 C17 1.41(1) 1_555 1_555 yes
C16 C22 1.43(1) 1_555 1_555 yes
C17 C18 1.36(1) 1_555 1_555 yes
C18 C19 1.50(1) 1_555 1_555 yes
C18 C20 1.38(1) 1_555 1_555 yes
C20 C21 1.40(1) 1_555 1_555 yes
C21 C22 1.43(1) 1_555 1_555 yes
C21 C23 1.44(1) 1_555 1_555 yes
C24 C25 1.49(1) 1_555 1_555 yes
C26 C27 1.53(1) 1_555 1_555 yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
PB O1 2.529(5) 1_555 1_555 ?
PB O2 2.668(5) 1_555 1_555 ?
PB O3 3.088(8) 1_555 1_555 ?
PB O4 3.011(9) 1_555 1_555 ?
PB N3 2.514(7) 1_555 1_555 ?
PB N4 2.560(7) 1_555 1_555 ?
