#------------------------------------------------------------------------------
#$Date: 2025-08-21 13:25:49 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301846 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/95/7009552.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_7009552
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            'C28 H33 Cl2 Co2 N7 O10'
_chemical_formula_weight         816.38
_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 17:37:30 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                89
_cell_angle_beta                 112.17(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.800(2)
_cell_length_b                   36.598(5)
_cell_length_c                   9.393(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    288.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     3437.6(14)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      288.2
_diffrn_measurement_device       'Rigaku RAXISIV'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'Imaging Plate'
_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  0.000
_diffrn_reflns_av_sigmaI/netI    0.155
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4494
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_meas      ?
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1672.00
_exptl_crystal_size_max          0.000
_exptl_crystal_size_mid          0.000
_exptl_crystal_size_min          0.000
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.40
_refine_ls_extinction_coef       0.0029(5)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.051
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     443
_refine_ls_number_reflns         2465
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0477
_refine_ls_shift/esd_max         0.0987
_refine_ls_shift/esd_mean        0.0042
_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         0.0599
_reflns_number_observed          2465
_reflns_number_total             4494
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            b001881n.txt
_cod_data_source_block           '[Co2(L1))'
_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        3438(1)
_cod_original_sg_symbol_H-M      'P 21/c       '
_cod_original_formula_sum        'C28 H33 Cl2 Co2 N7 O10 '
_cod_database_code               7009552
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
Co1 0.3410(1) -0.11175(3) 1.0915(1) 0.0457(3) Uani d . 1.00 .
Co2 0.0549(1) -0.14289(3) 0.8749(1) 0.0466(3) Uani d . 1.00 .
Cl1 -0.0519(2) -0.17514(6) 0.2717(3) 0.0673(8) Uani d . 1.00 .
Cl2 0.4685(4) -0.05287(9) 0.7090(5) 0.109(1) Uani d . 1.00 .
O1 0.2707(5) -0.1533(1) 0.9720(6) 0.047(2) Uani d . 1.00 .
O2 0.1558(5) -0.1007(1) 1.0389(6) 0.049(2) Uani d . 1.00 .
O3 -0.1442(8) -0.2006(2) 0.1807(9) 0.118(3) Uani d . 1.00 .
O4 0.0420(10) -0.1657(3) 0.203(1) 0.170(5) Uani d . 1.00 .
O5 -0.1156(8) -0.1430(2) 0.287(1) 0.152(4) Uani d . 1.00 .
O6 0.0233(7) -0.1891(2) 0.4186(8) 0.105(3) Uani d . 1.00 .
O7 0.427(1) -0.0825(4) 0.752(2) 0.290(7) Uani d . 1.00 .
O8 0.516(2) -0.0667(6) 0.607(2) 0.39(1) Uani d . 1.00 .
O9 0.3805(9) -0.0269(2) 0.629(1) 0.174(4) Uani d . 1.00 .
O10 0.5784(9) -0.0400(2) 0.826(1) 0.167(4) Uani d . 1.00 .
N1 0.5161(6) -0.1187(2) 1.1016(8) 0.052(2) Uani d . 1.00 .
N2 0.4044(7) -0.0689(2) 1.1951(9) 0.068(3) Uani d . 1.00 .
N3 -0.1196(7) -0.1190(2) 0.8701(9) 0.061(2) Uani d . 1.00 .
N4 -0.1234(7) -0.1684(2) 0.6457(8) 0.058(2) Uani d . 1.00 .
N5 0.0584(7) -0.1992(2) 0.8864(8) 0.054(2) Uani d . 1.00 .
N6 0.3630(7) -0.1399(2) 1.3034(10) 0.067(3) Uani d . 1.00 .
N7 0.0937(7) -0.1169(2) 0.6998(9) 0.058(2) Uani d . 1.00 .
C1 0.5544(9) -0.2668(2) 0.809(1) 0.067(3) Uani d . 1.00 .
C2 0.4814(8) -0.2376(2) 0.8590(9) 0.049(3) Uani d . 1.00 .
C3 0.5449(8) -0.2056(2) 0.9274(9) 0.051(3) Uani d . 1.00 .
C4 0.4797(8) -0.1766(2) 0.9721(9) 0.045(2) Uani d . 1.00 .
C5 0.3415(8) -0.1800(2) 0.9439(8) 0.043(2) Uani d . 1.00 .
C6 0.2787(8) -0.2137(2) 0.8849(9) 0.046(3) Uani d . 1.00 .
C7 0.3492(9) -0.2412(2) 0.8438(9) 0.055(3) Uani d . 1.00 .
C8 0.5583(8) -0.1456(2) 1.0458(10) 0.051(3) Uani d . 1.00 .
C9 0.6050(9) -0.0879(2) 1.174(1) 0.080(4) Uani d . 1.00 .
C10 0.553(1) -0.0660(3) 1.263(2) 0.124(5) Uani d . 1.00 .
C11 0.335(1) -0.0437(2) 1.226(1) 0.068(3) Uani d . 1.00 .
C12 0.1927(9) -0.0442(2) 1.1822(10) 0.053(3) Uani d . 1.00 .
C13 0.138(1) -0.0150(2) 1.235(1) 0.065(3) Uani d . 1.00 .
C14 0.004(1) -0.0110(2) 1.199(1) 0.066(3) Uani d . 1.00 .
C15 -0.053(1) 0.0202(2) 1.263(1) 0.095(4) Uani d . 1.00 .
C16 -0.0792(10) -0.0368(2) 1.106(1) 0.068(3) Uani d . 1.00 .
C17 -0.0309(9) -0.0674(2) 1.0474(10) 0.052(3) Uani d . 1.00 .
C18 0.1083(8) -0.0715(2) 1.0861(9) 0.043(3) Uani d . 1.00 .
C19 -0.1321(8) -0.0901(2) 0.944(1) 0.059(3) Uani d . 1.00 .
C20 -0.2483(10) -0.1341(3) 0.763(1) 0.085(4) Uani d . 1.00 .
C21 -0.2339(9) -0.1427(3) 0.615(1) 0.086(4) Uani d . 1.00 .
C22 -0.1531(9) -0.2064(2) 0.680(1) 0.071(3) Uani d . 1.00 .
C23 -0.0786(8) -0.2143(2) 0.850(1) 0.060(3) Uani d . 1.00 .
C24 0.1442(9) -0.2213(2) 0.8717(9) 0.056(3) Uani d . 1.00 .
C25 0.3616(9) -0.1524(2) 1.412(1) 0.057(3) Uani d . 1.00 .
C26 0.361(1) -0.1674(3) 1.555(1) 0.089(4) Uani d . 1.00 .
C27 0.1065(8) -0.1030(2) 0.598(1) 0.053(3) Uani d . 1.00 .
C28 0.121(1) -0.0849(2) 0.469(1) 0.077(3) Uani d . 1.00 .
H1 0.6286 -0.2750 0.8947 0.0795 Uiso calc . 1.00 .
H2 0.4951 -0.2867 0.7659 0.0795 Uiso calc . 1.00 .
H3 0.5839 -0.2571 0.7334 0.0795 Uiso calc . 1.00 .
H4 0.6373 -0.2028 0.9458 0.0601 Uiso calc . 1.00 .
H5 0.3039 -0.2633 0.8021 0.0636 Uiso calc . 1.00 .
H6 0.6488 -0.1450 1.0535 0.0604 Uiso calc . 1.00 .
H7 0.6891 -0.0973 1.2375 0.0954 Uiso calc . 1.00 .
H8 0.6140 -0.0733 1.0946 0.0954 Uiso calc . 1.00 .
H9 0.5795 -0.0414 1.2609 0.1423 Uiso calc . 1.00 .
H10 0.5859 -0.0747 1.3659 0.1423 Uiso calc . 1.00 .
H11 0.3818 -0.0231 1.2812 0.0795 Uiso calc . 1.00 .
H12 0.1972 0.0031 1.2966 0.0762 Uiso calc . 1.00 .
H13 0.0178 0.0358 1.3240 0.1090 Uiso calc . 1.00 .
H14 -0.1141 0.0338 1.1802 0.1090 Uiso calc . 1.00 .
H15 -0.0977 0.0106 1.3245 0.1090 Uiso calc . 1.00 .
H16 -0.1728 -0.0344 1.0793 0.0797 Uiso calc . 1.00 .
H17 -0.2217 -0.0831 0.9259 0.0700 Uiso calc . 1.00 .
H18 -0.2702 -0.1556 0.8049 0.1017 Uiso calc . 1.00 .
H19 -0.3178 -0.1166 0.7445 0.1017 Uiso calc . 1.00 .
H20 -0.2152 -0.1211 0.5718 0.1017 Uiso calc . 1.00 .
H21 -0.3127 -0.1538 0.5465 0.1017 Uiso calc . 1.00 .
H22 -0.2461 -0.2083 0.6550 0.0845 Uiso calc . 1.00 .
H23 -0.1259 -0.2231 0.6204 0.0845 Uiso calc . 1.00 .
H24 -0.0749 -0.2399 0.8678 0.0701 Uiso calc . 1.00 .
H25 -0.1207 -0.2026 0.9095 0.0701 Uiso calc . 1.00 .
H26 0.1152 -0.2460 0.8490 0.0646 Uiso calc . 1.00 .
H27 0.4388 -0.1598 1.6376 0.1044 Uiso calc . 1.00 .
H28 0.2837 -0.1593 1.5701 0.1044 Uiso calc . 1.00 .
H29 0.3599 -0.1935 1.5487 0.1044 Uiso calc . 1.00 .
H30 0.1345 -0.1027 0.4022 0.0897 Uiso calc . 1.00 .
H31 0.0433 -0.0711 0.4150 0.0897 Uiso calc . 1.00 .
H32 0.1966 -0.0691 0.5055 0.0897 Uiso calc . 1.00 .
H33 -0.0939 -0.1686 0.5587 0.0691 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 0 112 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 132 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N 0 28 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0 40 0.011 0.006
;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)
;
Co 0 8 0.349 0.972
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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 CO1 O2 82.5(2) 1_555 1_555 1_555 yes
O1 CO1 N1 95.3(3) 1_555 1_555 1_555 yes
O1 CO1 N2 175.6(3) 1_555 1_555 1_555 yes
O1 CO1 N6 92.4(2) 1_555 1_555 1_555 yes
O2 CO1 N1 167.9(3) 1_555 1_555 1_555 yes
O2 CO1 N2 95.8(3) 1_555 1_555 1_555 yes
O2 CO1 N6 94.6(3) 1_555 1_555 1_555 yes
N1 CO1 N2 85.5(3) 1_555 1_555 1_555 yes
N1 CO1 N6 97.4(3) 1_555 1_555 1_555 yes
N2 CO1 N6 91.7(3) 1_555 1_555 1_555 yes
O1 CO2 O2 70.0(2) 1_555 1_555 1_555 yes
O1 CO2 N3 154.4(2) 1_555 1_555 1_555 yes
O1 CO2 N4 130.9(2) 1_555 1_555 1_555 yes
O1 CO2 N5 78.9(2) 1_555 1_555 1_555 yes
O1 CO2 N7 84.8(2) 1_555 1_555 1_555 yes
O2 CO2 N3 85.6(2) 1_555 1_555 1_555 yes
O2 CO2 N4 155.4(2) 1_555 1_555 1_555 yes
O2 CO2 N5 133.0(2) 1_555 1_555 1_555 yes
O2 CO2 N7 92.2(2) 1_555 1_555 1_555 yes
N3 CO2 N4 74.7(3) 1_555 1_555 1_555 yes
N3 CO2 N5 115.1(3) 1_555 1_555 1_555 yes
N3 CO2 N7 104.1(3) 1_555 1_555 1_555 yes
N4 CO2 N5 70.2(2) 1_555 1_555 1_555 yes
N4 CO2 N7 78.8(2) 1_555 1_555 1_555 yes
N5 CO2 N7 119.6(3) 1_555 1_555 1_555 yes
O3 CL1 O4 110.3(6) 1_555 1_555 1_555 yes
O3 CL1 O5 111.0(5) 1_555 1_555 1_555 yes
O3 CL1 O6 112.0(5) 1_555 1_555 1_555 yes
O4 CL1 O5 107.6(6) 1_555 1_555 1_555 yes
O4 CL1 O6 106.5(6) 1_555 1_555 1_555 yes
O5 CL1 O6 109.2(6) 1_555 1_555 1_555 yes
O7 CL2 O8 99(1) 1_555 1_555 1_555 yes
O7 CL2 O9 120.4(9) 1_555 1_555 1_555 yes
O7 CL2 O10 109.8(7) 1_555 1_555 1_555 yes
O8 CL2 O9 104.3(9) 1_555 1_555 1_555 yes
O8 CL2 O10 104(1) 1_555 1_555 1_555 yes
O9 CL2 O10 114.9(6) 1_555 1_555 1_555 yes
CO1 O1 CO2 103.5(2) 1_555 1_555 1_555 yes
CO1 O1 C5 125.7(5) 1_555 1_555 1_555 yes
CO2 O1 C5 130.3(4) 1_555 1_555 1_555 yes
CO1 O2 CO2 103.3(2) 1_555 1_555 1_555 yes
CO1 O2 C18 125.4(5) 1_555 1_555 1_555 yes
CO2 O2 C18 131.0(5) 1_555 1_555 1_555 yes
CO1 N1 C8 126.4(5) 1_555 1_555 1_555 yes
CO1 N1 C9 113.0(5) 1_555 1_555 1_555 yes
C8 N1 C9 120.4(7) 1_555 1_555 1_555 yes
CO1 N2 C10 114.4(6) 1_555 1_555 1_555 yes
CO1 N2 C11 126.8(6) 1_555 1_555 1_555 yes
C10 N2 C11 118.5(8) 1_555 1_555 1_555 yes
CO2 N3 C19 127.7(6) 1_555 1_555 1_555 yes
CO2 N3 C20 118.1(6) 1_555 1_555 1_555 yes
C19 N3 C20 114.1(8) 1_555 1_555 1_555 yes
CO2 N4 C21 103.9(5) 1_555 1_555 1_555 yes
CO2 N4 C22 109.1(5) 1_555 1_555 1_555 yes
CO2 N4 H33 109.7(5) 1_555 1_555 1_555 no
C21 N4 C22 114.7(8) 1_555 1_555 1_555 yes
C21 N4 H33 109.6(8) 1_555 1_555 1_555 no
C22 N4 H33 109.6(7) 1_555 1_555 1_555 no
CO2 N5 C23 111.1(5) 1_555 1_555 1_555 yes
CO2 N5 C24 128.9(6) 1_555 1_555 1_555 yes
C23 N5 C24 116.0(7) 1_555 1_555 1_555 yes
CO1 N6 C25 172.1(9) 1_555 1_555 1_555 yes
CO2 N7 C27 175.5(7) 1_555 1_555 1_555 yes
C2 C1 H1 109.8(8) 1_555 1_555 1_555 no
C2 C1 H2 109.2(8) 1_555 1_555 1_555 no
C2 C1 H3 109.2(8) 1_555 1_555 1_555 no
H1 C1 H2 109.8(9) 1_555 1_555 1_555 no
H1 C1 H3 109.8(9) 1_555 1_555 1_555 no
H2 C1 H3 109.1(9) 1_555 1_555 1_555 no
C1 C2 C3 121.2(7) 1_555 1_555 1_555 yes
C1 C2 C7 122.6(7) 1_555 1_555 1_555 yes
C3 C2 C7 116.1(7) 1_555 1_555 1_555 yes
C2 C3 C4 123.6(7) 1_555 1_555 1_555 yes
C2 C3 H4 118.4(8) 1_555 1_555 1_555 no
C4 C3 H4 118.0(8) 1_555 1_555 1_555 no
C3 C4 C5 118.8(7) 1_555 1_555 1_555 yes
C3 C4 C8 117.8(7) 1_555 1_555 1_555 yes
C5 C4 C8 123.4(7) 1_555 1_555 1_555 yes
O1 C5 C4 122.8(6) 1_555 1_555 1_555 yes
O1 C5 C6 119.5(7) 1_555 1_555 1_555 yes
C4 C5 C6 117.7(7) 1_555 1_555 1_555 yes
C5 C6 C7 120.2(8) 1_555 1_555 1_555 yes
C5 C6 C24 121.4(7) 1_555 1_555 1_555 yes
C7 C6 C24 118.3(7) 1_555 1_555 1_555 yes
C2 C7 C6 123.2(7) 1_555 1_555 1_555 yes
C2 C7 H5 118.3(8) 1_555 1_555 1_555 no
C6 C7 H5 118.5(9) 1_555 1_555 1_555 no
N1 C8 C4 124.8(7) 1_555 1_555 1_555 yes
N1 C8 H6 117.7(8) 1_555 1_555 1_555 no
C4 C8 H6 117.4(8) 1_555 1_555 1_555 no
N1 C9 C10 111.7(8) 1_555 1_555 1_555 yes
N1 C9 H7 108.6(7) 1_555 1_555 1_555 no
N1 C9 H8 108.4(9) 1_555 1_555 1_555 no
C10 C9 H7 109(1) 1_555 1_555 1_555 no
C10 C9 H8 108.8(10) 1_555 1_555 1_555 no
H7 C9 H8 110(1) 1_555 1_555 1_555 no
N2 C10 C9 108.0(9) 1_555 1_555 1_555 yes
N2 C10 H9 110(1) 1_555 1_555 1_555 no
N2 C10 H10 109(1) 1_555 1_555 1_555 no
C9 C10 H9 109(1) 1_555 1_555 1_555 no
C9 C10 H10 109(1) 1_555 1_555 1_555 no
H9 C10 H10 109(1) 1_555 1_555 1_555 no
N2 C11 C12 125.3(8) 1_555 1_555 1_555 yes
N2 C11 H11 117.4(10) 1_555 1_555 1_555 no
C12 C11 H11 117.3(9) 1_555 1_555 1_555 no
C11 C12 C13 116.1(8) 1_555 1_555 1_555 yes
C11 C12 C18 123.5(7) 1_555 1_555 1_555 yes
C13 C12 C18 120.3(8) 1_555 1_555 1_555 yes
C12 C13 C14 123.1(9) 1_555 1_555 1_555 yes
C12 C13 H12 117(1) 1_555 1_555 1_555 no
C14 C13 H12 119.0(9) 1_555 1_555 1_555 no
C13 C14 C15 122.1(10) 1_555 1_555 1_555 yes
C13 C14 C16 117.5(8) 1_555 1_555 1_555 yes
C15 C14 C16 120.4(10) 1_555 1_555 1_555 yes
C14 C15 H13 109.6(10) 1_555 1_555 1_555 no
C14 C15 H14 109.0(10) 1_555 1_555 1_555 no
C14 C15 H15 109.8(8) 1_555 1_555 1_555 no
H13 C15 H14 109.3(9) 1_555 1_555 1_555 no
H13 C15 H15 109(1) 1_555 1_555 1_555 no
H14 C15 H15 109(1) 1_555 1_555 1_555 no
C14 C16 C17 122.7(9) 1_555 1_555 1_555 yes
C14 C16 H16 118.8(9) 1_555 1_555 1_555 no
C17 C16 H16 118.5(10) 1_555 1_555 1_555 no
C16 C17 C18 119.4(8) 1_555 1_555 1_555 yes
C16 C17 C19 115.0(8) 1_555 1_555 1_555 yes
C18 C17 C19 125.5(7) 1_555 1_555 1_555 yes
O2 C18 C12 122.7(7) 1_555 1_555 1_555 yes
O2 C18 C17 120.3(7) 1_555 1_555 1_555 yes
C12 C18 C17 116.9(7) 1_555 1_555 1_555 yes
N3 C19 C17 129.2(8) 1_555 1_555 1_555 yes
N3 C19 H17 115.2(9) 1_555 1_555 1_555 no
C17 C19 H17 115.6(8) 1_555 1_555 1_555 no
N3 C20 C21 108.2(9) 1_555 1_555 1_555 yes
N3 C20 H18 110.1(10) 1_555 1_555 1_555 no
N3 C20 H19 110.2(9) 1_555 1_555 1_555 no
C21 C20 H18 110.1(9) 1_555 1_555 1_555 no
C21 C20 H19 109(1) 1_555 1_555 1_555 no
H18 C20 H19 109(1) 1_555 1_555 1_555 no
N4 C21 C20 108.4(8) 1_555 1_555 1_555 yes
N4 C21 H20 109(1) 1_555 1_555 1_555 no
N4 C21 H21 108.5(9) 1_555 1_555 1_555 no
C20 C21 H20 109(1) 1_555 1_555 1_555 no
C20 C21 H21 109(1) 1_555 1_555 1_555 no
H20 C21 H21 110(1) 1_555 1_555 1_555 no
N4 C22 C23 109.3(7) 1_555 1_555 1_555 yes
N4 C22 H22 108.2(8) 1_555 1_555 1_555 no
N4 C22 H23 109.8(9) 1_555 1_555 1_555 no
C23 C22 H22 109.6(10) 1_555 1_555 1_555 no
C23 C22 H23 109.7(8) 1_555 1_555 1_555 no
H22 C22 H23 110.2(8) 1_555 1_555 1_555 no
N5 C23 C22 104.8(7) 1_555 1_555 1_555 yes
N5 C23 H24 110.6(7) 1_555 1_555 1_555 no
N5 C23 H25 110.7(8) 1_555 1_555 1_555 no
C22 C23 H24 110.0(8) 1_555 1_555 1_555 no
C22 C23 H25 110.7(8) 1_555 1_555 1_555 no
H24 C23 H25 109.9(9) 1_555 1_555 1_555 no
N5 C24 C6 128.3(7) 1_555 1_555 1_555 yes
N5 C24 H26 115.8(9) 1_555 1_555 1_555 no
C6 C24 H26 116.0(9) 1_555 1_555 1_555 no
N6 C25 C26 178(1) 1_555 1_555 1_555 yes
C25 C26 H27 109.6(10) 1_555 1_555 1_555 no
C25 C26 H28 109.7(9) 1_555 1_555 1_555 no
C25 C26 H29 109.0(10) 1_555 1_555 1_555 no
H27 C26 H28 110(1) 1_555 1_555 1_555 no
H27 C26 H29 109.1(9) 1_555 1_555 1_555 no
H28 C26 H29 109(1) 1_555 1_555 1_555 no
N7 C27 C28 179(1) 1_555 1_555 1_555 yes
C27 C28 H30 109.5(8) 1_555 1_555 1_555 no
C27 C28 H31 109.7(10) 1_555 1_555 1_555 no
C27 C28 H32 109.4(9) 1_555 1_555 1_555 no
H30 C28 H31 109.3(9) 1_555 1_555 1_555 no
H30 C28 H32 109(1) 1_555 1_555 1_555 no
H31 C28 H32 109.6(8) 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
CO1 O1 1.873(5) 1_555 1_555 yes
CO1 O2 1.914(5) 1_555 1_555 yes
CO1 N1 1.875(7) 1_555 1_555 yes
CO1 N2 1.838(7) 1_555 1_555 yes
CO1 N6 2.174(9) 1_555 1_555 yes
CO2 O1 2.193(5) 1_555 1_555 yes
CO2 O2 2.163(5) 1_555 1_555 yes
CO2 N3 2.063(7) 1_555 1_555 yes
CO2 N4 2.466(7) 1_555 1_555 yes
CO2 N5 2.063(7) 1_555 1_555 yes
CO2 N7 2.074(8) 1_555 1_555 yes
CL1 O3 1.395(6) 1_555 1_555 yes
CL1 O4 1.435(9) 1_555 1_555 yes
CL1 O5 1.396(7) 1_555 1_555 yes
CL1 O6 1.406(7) 1_555 1_555 yes
CL2 O7 1.294(10) 1_555 1_555 yes
CL2 O8 1.34(2) 1_555 1_555 yes
CL2 O9 1.352(8) 1_555 1_555 yes
CL2 O10 1.363(8) 1_555 1_555 yes
O1 C5 1.326(9) 1_555 1_555 yes
O2 C18 1.331(8) 1_555 1_555 yes
N1 C8 1.277(10) 1_555 1_555 yes
N1 C9 1.469(9) 1_555 1_555 yes
N2 C10 1.49(1) 1_555 1_555 yes
N2 C11 1.29(1) 1_555 1_555 yes
N3 C19 1.30(1) 1_555 1_555 yes
N3 C20 1.48(1) 1_555 1_555 yes
N4 C21 1.46(1) 1_555 1_555 yes
N4 C22 1.49(1) 1_555 1_555 yes
N5 C23 1.493(10) 1_555 1_555 yes
N5 C24 1.28(1) 1_555 1_555 yes
N6 C25 1.12(1) 1_555 1_555 yes
N7 C27 1.14(1) 1_555 1_555 yes
C1 C2 1.50(1) 1_555 1_555 yes
C2 C3 1.39(1) 1_555 1_555 yes
C2 C7 1.39(1) 1_555 1_555 yes
C3 C4 1.42(1) 1_555 1_555 yes
C4 C5 1.42(1) 1_555 1_555 yes
C4 C8 1.429(10) 1_555 1_555 yes
C5 C6 1.416(10) 1_555 1_555 yes
C6 C7 1.40(1) 1_555 1_555 yes
C6 C24 1.44(1) 1_555 1_555 yes
C9 C10 1.42(1) 1_555 1_555 yes
C11 C12 1.44(1) 1_555 1_555 yes
C12 C13 1.40(1) 1_555 1_555 yes
C12 C18 1.42(1) 1_555 1_555 yes
C13 C14 1.36(1) 1_555 1_555 yes
C14 C15 1.52(1) 1_555 1_555 yes
C14 C16 1.37(1) 1_555 1_555 yes
C16 C17 1.43(1) 1_555 1_555 yes
C17 C18 1.42(1) 1_555 1_555 yes
C17 C19 1.42(1) 1_555 1_555 yes
C20 C21 1.49(2) 1_555 1_555 yes
C22 C23 1.52(1) 1_555 1_555 yes
C25 C26 1.45(1) 1_555 1_555 yes
C27 C28 1.44(1) 1_555 1_555 yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139153763
