#------------------------------------------------------------------------------
#$Date: 2025-08-21 13:25:49 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301846 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/95/7009553.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_7009553
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            'C32 H41 Cl2 Co2 N7 O10'
_chemical_formula_weight         872.49
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      170
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_audit_creation_date             'Thu Feb 25 18:00:27 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.563(7)
_cell_length_b                   13.56(1)
_cell_length_c                   35.80(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.5
_cell_volume                     5702(6)
_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    SIR88
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      0.07837
_diffrn_orient_matrix_UB_12      0.02288
_diffrn_orient_matrix_UB_13      -0.00877
_diffrn_orient_matrix_UB_21      -0.02571
_diffrn_orient_matrix_UB_22      -0.08080
_diffrn_orient_matrix_UB_23      -0.00654
_diffrn_orient_matrix_UB_31      -0.02036
_diffrn_orient_matrix_UB_32      0.01284
_diffrn_orient_matrix_UB_33      -0.02551
_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  0.047
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            3915
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.26
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2700.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.13
_refine_diff_density_min         -1.03
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.106
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     429
_refine_ls_number_reflns         2643
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0833
_refine_ls_shift/esd_max         0.8290
_refine_ls_shift/esd_mean        0.0080
_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         0.1156
_reflns_number_observed          2643
_reflns_number_total             3466
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            b001881n.txt
_cod_data_source_block           '[Co2(L2)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'hexgonal' was replaced with
'hexagonal' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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        5702(5)
_cod_original_sg_symbol_H-M      'P 65         '
_cod_original_formula_sum        'C32 H41 Cl2 Co2 N7 O10 '
_cod_database_code               7009553
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,2/3+z
-x+y,-x,1/3+z
-x,-y,1/2+z
y,-x+y,1/6+z
x-y,x,5/6+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 0.7179(1) 0.0787(1) 0.0760(7) 0.0427(3) Uani d . 1.00 .
Co2 0.4724(1) 0.0339(1) 0.0948(7) 0.0457(4) Uani d . 1.00 .
Cl1 0.8508(3) 0.0773(3) 0.4415(7) 0.0678(8) Uiso d . 1.00 .
Cl2 0.6134(3) 0.0319(3) 0.7556(7) 0.0685(8) Uiso d . 1.00 .
O1 0.6059(6) 0.0998(7) 0.0528(7) 0.050(2) Uani d . 1.00 .
O2 0.5957(6) -0.0131(5) 0.1088(7) 0.046(2) Uani d . 1.00 .
O3 0.828(1) 0.152(1) 0.4590(8) 0.127(5) Uiso d . 1.00 .
O4 0.750(1) -0.014(1) 0.4260(8) 0.135(5) Uiso d . 1.00 .
O5 0.938(1) 0.132(1) 0.4143(8) 0.116(4) Uiso d . 1.00 .
O6 0.889(1) 0.031(1) 0.4692(8) 0.102(3) Uiso d . 1.00 .
O7 0.512(2) -0.002(2) 0.7784(10) 0.197(8) Uiso d . 1.00 .
O8 0.6648(10) 0.1397(10) 0.7406(7) 0.094(3) Uiso d . 1.00 .
O9 0.571(2) -0.055(2) 0.7306(10) 0.179(7) Uiso d . 1.00 .
O10 0.688(2) 0.025(2) 0.779(1) 0.23(1) Uiso d . 1.00 .
N1 0.8375(7) 0.1951(7) 0.0499(7) 0.046(2) Uani d . 1.00 .
N2 0.8298(7) 0.0647(8) 0.1010(7) 0.047(2) Uani d . 1.00 .
N3 0.3753(7) -0.0817(8) 0.1361(7) 0.052(2) Uani d . 1.00 .
N4 0.3384(7) 0.0800(8) 0.1066(8) 0.062(3) Uani d . 1.00 .
N5 0.3773(7) -0.0092(7) 0.0460(7) 0.049(2) Uani d . 1.00 .
N6 0.6701(10) -0.0794(10) 0.0418(8) 0.071(3) Uani d . 1.00 .
N7 0.5796(8) 0.1960(9) 0.1194(7) 0.065(3) Uani d . 1.00 .
C1 0.632(1) 0.263(1) -0.0943(8) 0.082(5) Uani d . 1.00 .
C2 0.627(1) 0.213(1) -0.0555(8) 0.057(3) Uani d . 1.00 .
C3 0.7250(9) 0.2463(8) -0.0354(8) 0.048(2) Uani d . 1.00 .
C4 0.7178(8) 0.2018(8) 0.0004(7) 0.044(2) Uani d . 1.00 .
C5 0.6157(8) 0.1348(9) 0.0183(7) 0.043(2) Uani d . 1.00 .
C6 0.5140(8) 0.0992(9) -0.0032(7) 0.050(2) Uani d . 1.00 .
C7 0.5221(10) 0.1391(10) -0.0393(8) 0.055(3) Uani d . 1.00 .
C8 0.8278(8) 0.2400(9) 0.0197(7) 0.047(2) Uani d . 1.00 .
C9 0.9474(9) 0.2442(9) 0.0707(7) 0.051(3) Uani d . 1.00 .
C10 0.937(1) 0.313(1) 0.1033(8) 0.070(4) Uani d . 1.00 .
C11 1.0508(9) 0.320(1) 0.0474(8) 0.059(3) Uani d . 1.00 .
C12 0.9495(9) 0.1394(10) 0.0875(8) 0.055(3) Uani d . 1.00 .
C13 1.039(1) 0.172(1) 0.1177(7) 0.072(4) Uani d . 1.00 .
C14 0.974(1) 0.076(1) 0.0548(7) 0.069(4) Uani d . 1.00 .
C15 0.8060(9) -0.018(1) 0.1236(7) 0.054(3) Uani d . 1.00 .
C16 0.6942(9) -0.101(1) 0.1376(7) 0.053(3) Uani d . 1.00 .
C17 0.685(1) -0.188(1) 0.1584(8) 0.063(3) Uani d . 1.00 .
C18 0.583(1) -0.2721(10) 0.1744(8) 0.063(3) Uani d . 1.00 .
C19 0.573(1) -0.374(1) 0.1942(8) 0.083(4) Uani d . 1.00 .
C20 0.493(1) -0.2519(10) 0.1714(7) 0.058(3) Uani d . 1.00 .
C21 0.4982(9) -0.1679(9) 0.1508(7) 0.050(3) Uani d . 1.00 .
C22 0.5948(9) -0.0896(9) 0.1304(7) 0.046(2) Uani d . 1.00 .
C23 0.3985(9) -0.1507(10) 0.1535(7) 0.053(3) Uani d . 1.00 .
C24 0.274(1) -0.080(1) 0.1495(7) 0.062(3) Uani d . 1.00 .
C25 0.297(1) 0.040(1) 0.1438(8) 0.077(3) Uani d . 1.00 .
C26 0.2415(10) 0.028(1) 0.0776(8) 0.066(3) Uani d . 1.00 .
C27 0.2538(9) -0.064(1) 0.0556(8) 0.064(3) Uani d . 1.00 .
C28 0.4002(9) 0.028(1) 0.0115(8) 0.058(3) Uani d . 1.00 .
C29 0.647(1) -0.172(1) 0.0428(8) 0.067(3) Uani d . 1.00 .
C30 0.608(2) -0.287(1) 0.0467(9) 0.111(6) Uani d . 1.00 .
C31 0.633(1) 0.290(1) 0.1246(8) 0.065(3) Uani d . 1.00 .
C32 0.709(1) 0.416(1) 0.1325(9) 0.104(5) Uani d . 1.00 .
H1 0.6705 0.3449 -0.0937 0.0909 Uiso calc . 1.00 .
H2 0.6785 0.2441 -0.1109 0.0909 Uiso calc . 1.00 .
H3 0.5605 0.2343 -0.1052 0.0909 Uiso calc . 1.00 .
H4 0.7948 0.2956 -0.0452 0.0592 Uiso calc . 1.00 .
H5 0.4525 0.1149 -0.0520 0.0627 Uiso calc . 1.00 .
H6 0.8956 0.3022 0.0084 0.0586 Uiso calc . 1.00 .
H7 1.0017 0.3467 0.1200 0.0837 Uiso calc . 1.00 .
H8 0.9237 0.3727 0.0952 0.0837 Uiso calc . 1.00 .
H9 0.8711 0.2644 0.1200 0.0837 Uiso calc . 1.00 .
H10 1.1196 0.3452 0.0620 0.0724 Uiso calc . 1.00 .
H11 1.0560 0.2764 0.0267 0.0724 Uiso calc . 1.00 .
H12 1.0476 0.3821 0.0384 0.0724 Uiso calc . 1.00 .
H13 1.0288 0.1022 0.1292 0.0737 Uiso calc . 1.00 .
H14 1.1104 0.2180 0.1104 0.0737 Uiso calc . 1.00 .
H15 1.0192 0.2088 0.1385 0.0737 Uiso calc . 1.00 .
H16 0.9767 0.0150 0.0629 0.0811 Uiso calc . 1.00 .
H17 0.9154 0.0559 0.0357 0.0811 Uiso calc . 1.00 .
H18 1.0453 0.1310 0.0425 0.0811 Uiso calc . 1.00 .
H19 0.8699 -0.0239 0.1336 0.0563 Uiso calc . 1.00 .
H20 0.7509 -0.2015 0.1620 0.0661 Uiso calc . 1.00 .
H21 0.5058 -0.4218 0.2030 0.0937 Uiso calc . 1.00 .
H22 0.5982 -0.4133 0.1755 0.0937 Uiso calc . 1.00 .
H23 0.6337 -0.3473 0.2130 0.0937 Uiso calc . 1.00 .
H24 0.4245 -0.3068 0.1858 0.0692 Uiso calc . 1.00 .
H25 0.3393 -0.2018 0.1716 0.0680 Uiso calc . 1.00 .
H26 0.2085 -0.1278 0.1336 0.0699 Uiso calc . 1.00 .
H27 0.2519 -0.1051 0.1746 0.0699 Uiso calc . 1.00 .
H28 0.3576 0.0868 0.1632 0.0868 Uiso calc . 1.00 .
H29 0.2337 0.0471 0.1507 0.0868 Uiso calc . 1.00 .
H30 0.1679 -0.0116 0.0885 0.0847 Uiso calc . 1.00 .
H31 0.2447 0.0808 0.0598 0.0847 Uiso calc . 1.00 .
H32 0.2094 -0.0827 0.0325 0.0746 Uiso calc . 1.00 .
H33 0.2291 -0.1300 0.0695 0.0746 Uiso calc . 1.00 .
H34 0.3736 0.1641 0.1071 0.0746 Uiso calc . 1.00 .
H35 0.3397 0.0130 -0.0040 0.0618 Uiso calc . 1.00 .
H36 0.5256 -0.3343 0.0486 0.1122 Uiso calc . 1.00 .
H37 0.6279 -0.3174 0.0244 0.1122 Uiso calc . 1.00 .
H38 0.6401 -0.3045 0.0675 0.1122 Uiso calc . 1.00 .
H39 0.7818 0.4378 0.1268 0.1210 Uiso calc . 1.00 .
H40 0.6782 0.4547 0.1201 0.1210 Uiso calc . 1.00 .
H41 0.7031 0.4270 0.1599 0.1210 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 0 192 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 246 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O 0 60 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N 0 42 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Co 0 12 0.349 0.972
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl 0 12 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
0 0 -6
2 1 -1
2 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 82.3(4) 1_555 1_555 1_555 yes
O1 CO1 N1 94.5(5) 1_555 1_555 1_555 yes
O1 CO1 N2 176.5(5) 1_555 1_555 1_555 yes
O1 CO1 N6 92.0(6) 1_555 1_555 1_555 yes
O2 CO1 N1 167.0(5) 1_555 1_555 1_555 yes
O2 CO1 N2 97.2(5) 1_555 1_555 1_555 yes
O2 CO1 N6 88.4(5) 1_555 1_555 1_555 yes
N1 CO1 N2 85.3(6) 1_555 1_555 1_555 yes
N1 CO1 N6 104.4(6) 1_555 1_555 1_555 yes
N2 CO1 N6 91.5(6) 1_555 1_555 1_555 yes
O1 CO2 O2 70.6(4) 1_555 1_555 1_555 yes
O1 CO2 N3 152.5(5) 1_555 1_555 1_555 yes
O1 CO2 N4 129.9(5) 1_555 1_555 1_555 yes
O1 CO2 N5 78.8(4) 1_555 1_555 1_555 yes
O1 CO2 N7 82.0(5) 1_555 1_555 1_555 yes
O2 CO2 N3 84.4(4) 1_555 1_555 1_555 yes
O2 CO2 N4 155.5(5) 1_555 1_555 1_555 yes
O2 CO2 N5 125.8(5) 1_555 1_555 1_555 yes
O2 CO2 N7 88.8(5) 1_555 1_555 1_555 yes
N3 CO2 N4 77.3(5) 1_555 1_555 1_555 yes
N3 CO2 N5 108.5(5) 1_555 1_555 1_555 yes
N3 CO2 N7 109.6(6) 1_555 1_555 1_555 yes
N4 CO2 N5 76.1(6) 1_555 1_555 1_555 yes
N4 CO2 N7 82.2(5) 1_555 1_555 1_555 yes
N5 CO2 N7 130.3(6) 1_555 1_555 1_555 yes
O3 CL1 O4 110(1) 1_555 1_555 1_555 yes
O3 CL1 O5 111(1) 1_555 1_555 1_555 yes
O3 CL1 O6 106(1) 1_555 1_555 1_555 yes
O4 CL1 O5 112(1) 1_555 1_555 1_555 yes
O4 CL1 O6 107(1) 1_555 1_555 1_555 yes
O5 CL1 O6 108(1) 1_555 1_555 1_555 yes
O7 CL2 O8 116(1) 1_555 1_555 1_555 yes
O7 CL2 O9 99(1) 1_555 1_555 1_555 yes
O7 CL2 O10 104(2) 1_555 1_555 1_555 yes
O8 CL2 O9 115(1) 1_555 1_555 1_555 yes
O8 CL2 O10 108(1) 1_555 1_555 1_555 yes
O9 CL2 O10 111(2) 1_555 1_555 1_555 yes
CO1 O1 CO2 101.7(4) 1_555 1_555 1_555 yes
CO1 O1 C5 122.1(9) 1_555 1_555 1_555 yes
CO2 O1 C5 135.8(9) 1_555 1_555 1_555 yes
CO1 O2 CO2 102.5(4) 1_555 1_555 1_555 yes
CO1 O2 C22 123.4(10) 1_555 1_555 1_555 yes
CO2 O2 C22 133.7(10) 1_555 1_555 1_555 yes
CO1 N1 C8 125(1) 1_555 1_555 1_555 yes
CO1 N1 C9 112.5(10) 1_555 1_555 1_555 yes
C8 N1 C9 121(1) 1_555 1_555 1_555 yes
CO1 N2 C12 116.1(9) 1_555 1_555 1_555 yes
CO1 N2 C15 122(1) 1_555 1_555 1_555 yes
C12 N2 C15 120(1) 1_555 1_555 1_555 yes
CO2 N3 C23 126(1) 1_555 1_555 1_555 yes
CO2 N3 C24 117(1) 1_555 1_555 1_555 yes
C23 N3 C24 115(1) 1_555 1_555 1_555 yes
CO2 N4 C25 106(1) 1_555 1_555 1_555 yes
CO2 N4 C26 111(1) 1_555 1_555 1_555 yes
CO2 N4 H34 109.5(9) 1_555 1_555 1_555 no
C25 N4 C26 111(1) 1_555 1_555 1_555 yes
C25 N4 H34 106(2) 1_555 1_555 1_555 no
C26 N4 H34 110(2) 1_555 1_555 1_555 no
CO2 N5 C27 109(1) 1_555 1_555 1_555 yes
CO2 N5 C28 133(1) 1_555 1_555 1_555 yes
C27 N5 C28 113(1) 1_555 1_555 1_555 yes
CO1 N6 C29 145(1) 1_555 1_555 1_555 yes
CO2 N7 C31 164(1) 1_555 1_555 1_555 yes
C2 C1 H1 111(2) 1_555 1_555 1_555 no
C2 C1 H2 109(2) 1_555 1_555 1_555 no
C2 C1 H3 112(2) 1_555 1_555 1_555 no
H1 C1 H2 105(2) 1_555 1_555 1_555 no
H1 C1 H3 109(2) 1_555 1_555 1_555 no
H2 C1 H3 108(3) 1_555 1_555 1_555 no
C1 C2 C3 119(1) 1_555 1_555 1_555 yes
C1 C2 C7 120(1) 1_555 1_555 1_555 yes
C3 C2 C7 119(1) 1_555 1_555 1_555 yes
C2 C3 C4 119(1) 1_555 1_555 1_555 yes
C2 C3 H4 121(2) 1_555 1_555 1_555 no
C4 C3 H4 119(2) 1_555 1_555 1_555 no
C3 C4 C5 122(1) 1_555 1_555 1_555 yes
C3 C4 C8 115(1) 1_555 1_555 1_555 yes
C5 C4 C8 121(1) 1_555 1_555 1_555 yes
O1 C5 C4 124(1) 1_555 1_555 1_555 yes
O1 C5 C6 118(1) 1_555 1_555 1_555 yes
C4 C5 C6 116(1) 1_555 1_555 1_555 yes
C5 C6 C7 119(1) 1_555 1_555 1_555 yes
C5 C6 C28 123(1) 1_555 1_555 1_555 yes
C7 C6 C28 116(1) 1_555 1_555 1_555 yes
C2 C7 C6 121(1) 1_555 1_555 1_555 yes
C2 C7 H5 122(2) 1_555 1_555 1_555 no
C6 C7 H5 116(2) 1_555 1_555 1_555 no
N1 C8 C4 123(1) 1_555 1_555 1_555 yes
N1 C8 H6 119(2) 1_555 1_555 1_555 no
C4 C8 H6 117(2) 1_555 1_555 1_555 no
N1 C9 C10 106(1) 1_555 1_555 1_555 yes
N1 C9 C11 114(1) 1_555 1_555 1_555 yes
N1 C9 C12 104(1) 1_555 1_555 1_555 yes
C10 C9 C11 110(1) 1_555 1_555 1_555 yes
C10 C9 C12 107(1) 1_555 1_555 1_555 yes
C11 C9 C12 113(1) 1_555 1_555 1_555 yes
C9 C10 H7 114(2) 1_555 1_555 1_555 no
C9 C10 H8 112(2) 1_555 1_555 1_555 no
C9 C10 H9 111(1) 1_555 1_555 1_555 no
H7 C10 H8 107(1) 1_555 1_555 1_555 no
H7 C10 H9 104(3) 1_555 1_555 1_555 no
H8 C10 H9 104(2) 1_555 1_555 1_555 no
C9 C11 H10 110(2) 1_555 1_555 1_555 no
C9 C11 H11 109(1) 1_555 1_555 1_555 no
C9 C11 H12 110(1) 1_555 1_555 1_555 no
H10 C11 H11 106(1) 1_555 1_555 1_555 no
H10 C11 H12 109(1) 1_555 1_555 1_555 no
H11 C11 H12 109(3) 1_555 1_555 1_555 no
N2 C12 C9 103(1) 1_555 1_555 1_555 yes
N2 C12 C13 113(1) 1_555 1_555 1_555 yes
N2 C12 C14 108(1) 1_555 1_555 1_555 yes
C9 C12 C13 112(1) 1_555 1_555 1_555 yes
C9 C12 C14 108(1) 1_555 1_555 1_555 yes
C13 C12 C14 109(1) 1_555 1_555 1_555 yes
C12 C13 H13 108(2) 1_555 1_555 1_555 no
C12 C13 H14 115(2) 1_555 1_555 1_555 no
C12 C13 H15 107(1) 1_555 1_555 1_555 no
H13 C13 H14 112(1) 1_555 1_555 1_555 no
H13 C13 H15 102(3) 1_555 1_555 1_555 no
H14 C13 H15 109(2) 1_555 1_555 1_555 no
C12 C14 H16 112(2) 1_555 1_555 1_555 no
C12 C14 H17 108(1) 1_555 1_555 1_555 no
C12 C14 H18 108(2) 1_555 1_555 1_555 no
H16 C14 H17 111(2) 1_555 1_555 1_555 no
H16 C14 H18 110(1) 1_555 1_555 1_555 no
H17 C14 H18 104(3) 1_555 1_555 1_555 no
N2 C15 C16 127(1) 1_555 1_555 1_555 yes
N2 C15 H19 117(1) 1_555 1_555 1_555 no
C16 C15 H19 115(1) 1_555 1_555 1_555 no
C15 C16 C17 118(1) 1_555 1_555 1_555 yes
C15 C16 C22 121(1) 1_555 1_555 1_555 yes
C17 C16 C22 120(1) 1_555 1_555 1_555 yes
C16 C17 C18 124(1) 1_555 1_555 1_555 yes
C16 C17 H20 121(2) 1_555 1_555 1_555 no
C18 C17 H20 113(1) 1_555 1_555 1_555 no
C17 C18 C19 122(1) 1_555 1_555 1_555 yes
C17 C18 C20 114(1) 1_555 1_555 1_555 yes
C19 C18 C20 122(1) 1_555 1_555 1_555 yes
C18 C19 H21 115(2) 1_555 1_555 1_555 no
C18 C19 H22 105(2) 1_555 1_555 1_555 no
C18 C19 H23 108(1) 1_555 1_555 1_555 no
H21 C19 H22 110(2) 1_555 1_555 1_555 no
H21 C19 H23 113(4) 1_555 1_555 1_555 no
H22 C19 H23 102(2) 1_555 1_555 1_555 no
C18 C20 C21 122(1) 1_555 1_555 1_555 yes
C18 C20 H24 113(1) 1_555 1_555 1_555 no
C21 C20 H24 124(1) 1_555 1_555 1_555 no
C20 C21 C22 124(1) 1_555 1_555 1_555 yes
C20 C21 C23 115(1) 1_555 1_555 1_555 yes
C22 C21 C23 119(1) 1_555 1_555 1_555 yes
O2 C22 C16 123(1) 1_555 1_555 1_555 yes
O2 C22 C21 123(1) 1_555 1_555 1_555 yes
C16 C22 C21 112(1) 1_555 1_555 1_555 yes
N3 C23 C21 131(1) 1_555 1_555 1_555 yes
N3 C23 H25 114(1) 1_555 1_555 1_555 no
C21 C23 H25 114(1) 1_555 1_555 1_555 no
N3 C24 C25 106(1) 1_555 1_555 1_555 yes
N3 C24 H26 110(1) 1_555 1_555 1_555 no
N3 C24 H27 115(1) 1_555 1_555 1_555 no
C25 C24 H26 105(1) 1_555 1_555 1_555 no
C25 C24 H27 111(1) 1_555 1_555 1_555 no
H26 C24 H27 107(1) 1_555 1_555 1_555 no
N4 C25 C24 110(1) 1_555 1_555 1_555 yes
N4 C25 H28 110(2) 1_555 1_555 1_555 no
N4 C25 H29 114(2) 1_555 1_555 1_555 no
C24 C25 H28 103(2) 1_555 1_555 1_555 no
C24 C25 H29 111(1) 1_555 1_555 1_555 no
H28 C25 H29 104(3) 1_555 1_555 1_555 no
N4 C26 C27 107(1) 1_555 1_555 1_555 yes
N4 C26 H30 113(2) 1_555 1_555 1_555 no
N4 C26 H31 113(1) 1_555 1_555 1_555 no
C27 C26 H30 105(1) 1_555 1_555 1_555 no
C27 C26 H31 106(2) 1_555 1_555 1_555 no
H30 C26 H31 109(1) 1_555 1_555 1_555 no
N5 C27 C26 105(1) 1_555 1_555 1_555 yes
N5 C27 H32 109(1) 1_555 1_555 1_555 no
N5 C27 H33 112(1) 1_555 1_555 1_555 no
C26 C27 H32 109(1) 1_555 1_555 1_555 no
C26 C27 H33 111(2) 1_555 1_555 1_555 no
H32 C27 H33 108(2) 1_555 1_555 1_555 no
N5 C28 C6 124(1) 1_555 1_555 1_555 yes
N5 C28 H35 117(2) 1_555 1_555 1_555 no
C6 C28 H35 117(2) 1_555 1_555 1_555 no
N6 C29 C30 173(2) 1_555 1_555 1_555 yes
C29 C30 H36 114(2) 1_555 1_555 1_555 no
C29 C30 H37 111(2) 1_555 1_555 1_555 no
C29 C30 H38 113(2) 1_555 1_555 1_555 no
H36 C30 H37 103(3) 1_555 1_555 1_555 no
H36 C30 H38 107(3) 1_555 1_555 1_555 no
H37 C30 H38 105(2) 1_555 1_555 1_555 no
N7 C31 C32 177(2) 1_555 1_555 1_555 yes
C31 C32 H39 109(2) 1_555 1_555 1_555 no
C31 C32 H40 107(2) 1_555 1_555 1_555 no
C31 C32 H41 106(2) 1_555 1_555 1_555 no
H39 C32 H40 116(3) 1_555 1_555 1_555 no
H39 C32 H41 109(3) 1_555 1_555 1_555 no
H40 C32 H41 107(3) 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 1.874(9) 1_555 1_555 yes
CO1 O2 1.902(10) 1_555 1_555 yes
CO1 N1 1.85(1) 1_555 1_555 yes
CO1 N2 1.85(1) 1_555 1_555 yes
CO1 N6 2.27(2) 1_555 1_555 yes
CO2 O1 2.17(1) 1_555 1_555 yes
CO2 O2 2.125(10) 1_555 1_555 yes
CO2 N3 2.08(1) 1_555 1_555 yes
CO2 N4 2.24(1) 1_555 1_555 yes
CO2 N5 2.08(1) 1_555 1_555 yes
CO2 N7 2.13(1) 1_555 1_555 yes
CL1 O3 1.36(2) 1_555 1_555 yes
CL1 O4 1.43(2) 1_555 1_555 yes
CL1 O5 1.42(2) 1_555 1_555 yes
CL1 O6 1.41(2) 1_555 1_555 yes
CL2 O7 1.46(4) 1_555 1_555 yes
CL2 O8 1.38(2) 1_555 1_555 yes
CL2 O9 1.35(3) 1_555 1_555 yes
CL2 O10 1.36(4) 1_555 1_555 yes
O1 C5 1.31(2) 1_555 1_555 yes
O2 C22 1.29(2) 1_555 1_555 yes
N1 C8 1.28(2) 1_555 1_555 yes
N1 C9 1.49(2) 1_555 1_555 yes
N2 C12 1.50(2) 1_555 1_555 yes
N2 C15 1.29(2) 1_555 1_555 yes
N3 C23 1.29(2) 1_555 1_555 yes
N3 C24 1.47(2) 1_555 1_555 yes
N4 C25 1.44(3) 1_555 1_555 yes
N4 C26 1.54(2) 1_555 1_555 yes
N5 C27 1.49(2) 1_555 1_555 yes
N5 C28 1.31(2) 1_555 1_555 yes
N6 C29 1.13(2) 1_555 1_555 yes
N7 C31 1.12(2) 1_555 1_555 yes
C1 C2 1.53(3) 1_555 1_555 yes
C2 C3 1.38(2) 1_555 1_555 yes
C2 C7 1.39(3) 1_555 1_555 yes
C3 C4 1.40(2) 1_555 1_555 yes
C4 C5 1.38(2) 1_555 1_555 yes
C4 C8 1.48(2) 1_555 1_555 yes
C5 C6 1.44(2) 1_555 1_555 yes
C6 C7 1.39(2) 1_555 1_555 yes
C6 C28 1.45(2) 1_555 1_555 yes
C9 C10 1.54(3) 1_555 1_555 yes
C9 C11 1.51(2) 1_555 1_555 yes
C9 C12 1.56(2) 1_555 1_555 yes
C12 C13 1.51(2) 1_555 1_555 yes
C12 C14 1.58(3) 1_555 1_555 yes
C15 C16 1.45(2) 1_555 1_555 yes
C16 C17 1.34(2) 1_555 1_555 yes
C16 C22 1.46(2) 1_555 1_555 yes
C17 C18 1.40(3) 1_555 1_555 yes
C18 C19 1.50(3) 1_555 1_555 yes
C18 C20 1.38(2) 1_555 1_555 yes
C20 C21 1.33(2) 1_555 1_555 yes
C21 C22 1.41(2) 1_555 1_555 yes
C21 C23 1.49(2) 1_555 1_555 yes
C24 C25 1.52(3) 1_555 1_555 yes
C26 C27 1.55(3) 1_555 1_555 yes
C29 C30 1.38(3) 1_555 1_555 yes
C31 C32 1.52(3) 1_555 1_555 yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168347436
