#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/27/4312707.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_4312707
loop_
_publ_author_name
'Hitoshi Miyasaka'
'Rodolphe Clérac'
'Kaori Mizushima'
'Ken-ichi Sugiura'
'Masahiro Yamashita'
'Wolfgang Wernsdorfer'
'Claude Coulon'
_publ_section_title
;
 [Mn2(saltmen)2Ni(pao)2(L)2](A)2 with L = Pyridine, 4-Picoline,
 4-tert-Butylpyridine, N-Methylimidazole and A = ClO4-, BF4-, PF6-, ReO4-:
 A Family of Single-Chain Magnets
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8203
_journal_page_last               8213
_journal_paper_doi               10.1021/ic034872o
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C62 H64 N10 Mn2 O14 Ni Re2 '
_chemical_formula_sum            'C62 H64 Mn2 N10 Ni O14 Re2'
_chemical_formula_weight         1714.24
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.115(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.860(9)
_cell_length_b                   16.010(6)
_cell_length_c                   18.732(8)
_cell_measurement_reflns_used    8746
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      1.6
_cell_volume                     6193(4)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 27.93
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.9977
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26068
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    4.666
_exptl_absorpt_correction_T_max  0.627
_exptl_absorpt_correction_T_min  0.464
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3384.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.31
_refine_diff_density_min         -5.03
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     537
_refine_ls_number_reflns         7082
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0001Fo² + 1.0000σ²(Fo) + 0.0000]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1430
_reflns_number_gt                4789
_reflns_number_total             7082
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic034872osi20031017_090839.cif
_cod_data_source_block           '__[Mn2(saltmen)2Ni(pao)2(py)2](ReO4)2'
_cod_original_cell_volume        6193.3(43)
_cod_original_formula_sum        'C62 H64 N10 Mn2 O14 Ni Re2 '
_cod_database_code               4312707
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
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
Re1 Re 0.60689(2) 0.25644(2) 0.34774(2) 0.02700(10) Uani 1.00 1 d . . .
Ni1 Ni 1.0000 0.25189(9) 0.2500 0.0171(3) Uani 1.00 1 d . . .
Mn1 Mn 0.81352(5) 0.20424(7) 0.04940(6) 0.0147(3) Uani 1.00 1 d . . .
O1 O 0.7876(3) 0.3183(3) 0.0343(3) 0.019(1) Uani 1.00 1 d . . .
O2 O 0.7591(3) 0.1863(4) 0.1200(3) 0.023(2) Uani 1.00 1 d . . .
O3 O 0.8965(3) 0.2415(4) 0.1211(3) 0.022(1) Uani 1.00 1 d . . .
O4 O 0.5440(3) 0.2013(4) 0.3739(4) 0.040(2) Uani 1.00 1 d . . .
O5 O 0.5980(4) 0.2622(5) 0.2558(4) 0.054(2) Uani 1.00 1 d . . .
O6 O 0.6792(4) 0.2065(6) 0.3781(4) 0.058(3) Uani 1.00 1 d . . .
O7 O 0.6076(4) 0.3557(4) 0.3844(5) 0.053(3) Uani 1.00 1 d . . .
N1 N 0.8687(3) 0.2109(4) -0.0293(3) 0.017(2) Uani 1.00 1 d . . .
N2 N 0.8317(3) 0.0829(4) 0.0419(3) 0.016(2) Uani 1.00 1 d . . .
N3 N 0.9083(4) 0.2499(5) 0.1909(4) 0.033(2) Uani 1.00 1 d . . .
N4 N 0.9398(4) 0.2567(4) 0.3307(4) 0.029(2) Uani 1.00 1 d . . .
N5 N 1.0000 0.3845(6) 0.2500 0.025(3) Uani 1.00 1 d . . .
N6 N 1.0000 0.1186(6) 0.2500 0.022(3) Uani 1.00 1 d . . .
C1 C 0.8284(4) 0.3780(5) 0.0181(4) 0.018(2) Uani 1.00 1 d . . .
C2 C 0.8213(4) 0.4599(5) 0.0413(5) 0.026(2) Uani 1.00 1 d . . .
C3 C 0.8595(5) 0.5232(6) 0.0212(6) 0.032(3) Uani 1.00 1 d . . .
C4 C 0.9069(5) 0.5073(6) -0.0218(6) 0.033(3) Uani 1.00 1 d . . .
C5 C 0.9157(4) 0.4274(6) -0.0443(5) 0.029(2) Uani 1.00 1 d . . .
C6 C 0.8783(4) 0.3606(5) -0.0248(4) 0.019(2) Uani 1.00 1 d . . .
C7 C 0.8905(4) 0.2796(5) -0.0516(5) 0.022(2) Uani 1.00 1 d . . .
C8 C 0.8819(4) 0.1292(5) -0.0640(4) 0.017(2) Uani 1.00 1 d . . .
C9 C 0.9456(4) 0.1313(6) -0.0953(5) 0.024(2) Uani 1.00 1 d . . .
C10 C 0.8264(4) 0.1164(6) -0.1265(5) 0.023(2) Uani 1.00 1 d . . .
C11 C 0.8841(4) 0.0624(4) -0.0032(4) 0.015(2) Uani 1.00 1 d . . .
C12 C 0.9469(4) 0.0658(6) 0.0499(5) 0.021(2) Uani 1.00 1 d . . .
C13 C 0.8742(5) -0.0263(5) -0.0357(5) 0.024(2) Uani 1.00 1 d . . .
C14 C 0.8101(4) 0.0262(5) 0.0808(5) 0.020(2) Uani 1.00 1 d . . .
C15 C 0.7685(4) 0.0384(5) 0.1341(4) 0.020(2) Uani 1.00 1 d . . .
C16 C 0.7508(4) -0.0330(6) 0.1715(5) 0.026(2) Uani 1.00 1 d . . .
C17 C 0.7127(5) -0.0272(6) 0.2259(6) 0.034(3) Uani 1.00 1 d . . .
C18 C 0.6918(5) 0.0503(7) 0.2438(5) 0.034(3) Uani 1.00 1 d . . .
C19 C 0.7071(4) 0.1219(6) 0.2084(5) 0.028(2) Uani 1.00 1 d . . .
C20 C 0.7455(4) 0.1170(5) 0.1529(4) 0.020(2) Uani 1.00 1 d . . .
C21 C 0.9587(5) 0.2604(5) 0.4025(5) 0.032(2) Uani 1.00 1 d . . .
C22 C 0.9138(5) 0.2627(6) 0.4507(6) 0.038(3) Uani 1.00 1 d . . .
C23 C 0.8490(6) 0.2611(7) 0.4254(6) 0.048(3) Uani 1.00 1 d . . .
C24 C 0.8288(5) 0.2587(7) 0.3516(6) 0.040(3) Uani 1.00 1 d . . .
C25 C 0.8769(4) 0.2586(5) 0.3056(5) 0.031(2) Uani 1.00 1 d . . .
C26 C 0.8597(5) 0.2586(6) 0.2283(5) 0.036(3) Uani 1.00 1 d . . .
C27 C 1.0282(5) 0.4269(6) 0.3066(5) 0.032(3) Uani 1.00 1 d . . .
C28 C 1.0286(5) 0.5138(6) 0.3097(5) 0.030(3) Uani 1.00 1 d . . .
C29 C 1.0000 0.5577(8) 0.2500 0.026(3) Uani 1.00 1 d . . .
C30 C 0.9442(5) 0.0745(6) 0.2459(6) 0.036(3) Uani 1.00 1 d . . .
C31 C 0.9424(5) -0.0121(6) 0.2441(6) 0.037(3) Uani 1.00 1 d . . .
C32 C 1.0000 -0.0577(8) 0.2500 0.034(4) Uani 1.00 1 d . . .
H1 H 0.792(5) 0.473(6) 0.068(5) 0.03(3) Uiso 1.00 1 c . . .
H2 H 0.855(8) 0.567(10) 0.046(9) 0.12(7) Uiso 1.00 1 c . . .
H3 H 0.928(5) 0.539(7) -0.036(6) 0.04(3) Uiso 1.00 1 c . . .
H4 H 0.947(4) 0.415(5) -0.074(4) 0.01(2) Uiso 1.00 1 c . . .
H5 H 0.921(3) 0.276(4) -0.089(4) -0.00(2) Uiso 1.00 1 c . . .
H6 H 0.977(4) 0.152(5) -0.064(4) 0.01(2) Uiso 1.00 1 c . . .
H7 H 0.937(4) 0.165(5) -0.132(5) 0.01(2) Uiso 1.00 1 c . . .
H8 H 0.953(4) 0.077(5) -0.107(4) 0.00(2) Uiso 1.00 1 c . . .
H9 H 0.796(4) 0.118(6) -0.111(5) 0.02(3) Uiso 1.00 1 c . . .
H10 H 0.829(4) 0.167(6) -0.162(5) 0.03(3) Uiso 1.00 1 c . . .
H11 H 0.831(3) 0.058(4) -0.150(4) -0.00(2) Uiso 1.00 1 c . . .
H12 H 0.954(5) 0.116(6) 0.067(5) 0.03(3) Uiso 1.00 1 c . . .
H13 H 0.951(5) 0.023(6) 0.085(5) 0.03(3) Uiso 1.00 1 c . . .
H14 H 0.979(4) 0.063(5) 0.021(4) 0.01(2) Uiso 1.00 1 c . . .
H15 H 0.894(3) -0.037(4) -0.075(4) -0.00(2) Uiso 1.00 1 c . . .
H16 H 0.831(4) -0.033(5) -0.061(4) 0.01(2) Uiso 1.00 1 c . . .
H17 H 0.889(4) -0.059(5) 0.001(5) 0.02(2) Uiso 1.00 1 c . . .
H18 H 0.816(6) -0.026(8) 0.084(7) 0.07(4) Uiso 1.00 1 c . . .
H19 H 0.764(4) -0.081(5) 0.162(4) 0.01(2) Uiso 1.00 1 c . . .
H20 H 0.710(4) -0.083(6) 0.252(5) 0.03(3) Uiso 1.00 1 c . . .
H21 H 0.666(5) 0.053(6) 0.279(5) 0.04(3) Uiso 1.00 1 c . . .
H22 H 0.689(5) 0.174(7) 0.215(6) 0.05(3) Uiso 1.00 1 c . . .
H23 H 1.011(3) 0.260(4) 0.412(4) -0.02(2) Uiso 1.00 1 c . . .
H24 H 0.932(6) 0.271(7) 0.506(7) 0.06(3) Uiso 1.00 1 c . . .
H25 H 0.815(6) 0.254(7) 0.451(7) 0.06(4) Uiso 1.00 1 c . . .
H26 H 0.786(5) 0.254(6) 0.330(5) 0.03(3) Uiso 1.00 1 c . . .
H27 H 0.802(7) 0.256(8) 0.202(8) 0.09(5) Uiso 1.00 1 c . . .
H28 H 1.058(3) 0.382(4) 0.346(4) 0.00(2) Uiso 1.00 1 c . . .
H29 H 1.046(4) 0.540(6) 0.354(5) 0.03(3) Uiso 1.00 1 c . . .
H30 H 0.899(4) 0.107(6) 0.244(5) 0.03(3) Uiso 1.00 1 c . . .
H31 H 0.900(6) -0.047(8) 0.237(7) 0.07(4) Uiso 1.00 1 c . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Mn Mn 0.337 0.728
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni 0.339 1.112
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Re Re -1.018 7.231
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 . Re1 . O5 . 109.8(4) yes
O4 . Re1 . O6 . 109.6(4) yes
O5 . Re1 . O6 . 108.7(4) yes
O4 . Re1 . O7 . 108.9(3) yes
O5 . Re1 . O7 . 110.2(4) yes
O6 . Re1 . O7 . 109.6(4) yes
N3 . Ni1 . N4 . 77.6(3) yes
N3 . Ni1 . N5 . 90.9(2) yes
N4 . Ni1 . N5 . 87.9(2) yes
N3 . Ni1 . N6 . 89.1(2) yes
N4 . Ni1 . N6 . 92.1(2) yes
N5 . Ni1 . N6 . 179.995 yes
O1 . Mn1 . O2 . 93.7(2) yes
O1 . Mn1 . O3 . 90.8(2) yes
O2 . Mn1 . O3 . 96.7(2) yes
O1 . Mn1 . N1 . 91.2(3) yes
O2 . Mn1 . N1 . 173.8(3) yes
O3 . Mn1 . N1 . 87.1(2) yes
O1 . Mn1 . N2 . 167.0(2) yes
O2 . Mn1 . N2 . 92.3(3) yes
O3 . Mn1 . N2 . 99.9(2) yes
N1 . Mn1 . N2 . 82.2(3) yes
Mn1 . O1 . C1 . 122.5(5) yes
Mn1 . O2 . C20 . 130.3(5) yes
Mn1 . O3 . N3 . 133.4(5) yes
Mn1 . N1 . C7 . 123.6(6) yes
Mn1 . N1 . C8 . 115.7(5) yes
C7 . N1 . C8 . 120.7(7) yes
Mn1 . N2 . C11 . 114.4(5) yes
Mn1 . N2 . C14 . 124.4(6) yes
C11 . N2 . C14 . 120.2(6) yes
Ni1 . N3 . O3 . 124.7(5) yes
Ni1 . N3 . C26 . 115.8(6) yes
O3 . N3 . C26 . 119.6(7) yes
Ni1 . N4 . C21 . 126.9(6) yes
Ni1 . N4 . C25 . 114.0(6) yes
C21 . N4 . C25 . 119.1(8) yes
Ni1 . N5 . C27 . 120.8(5) yes
Ni1 . N6 . C30 . 121.5(5) yes
O1 . C1 . C2 . 120.0(7) yes
O1 . C1 . C6 . 121.5(7) yes
C2 . C1 . C6 . 118.4(7) yes
C1 . C2 . C3 . 121.1(9) yes
C1 . C2 . H1 . 121.0(64) no
C3 . C2 . H1 . 117.9(64) no
C2 . C3 . C4 . 120.8(9) yes
C2 . C3 . H2 . 110.1(11) no
C4 . C3 . H2 . 127.7(11) no
C3 . C4 . C5 . 119.3(9) yes
C3 . C4 . H3 . 126.0(85) no
C5 . C4 . H3 . 114.6(85) no
C4 . C5 . C6 . 122.0(9) yes
C4 . C5 . H4 . 120.8(50) no
C6 . C5 . H4 . 117.2(50) no
C1 . C6 . C5 . 118.3(7) yes
C1 . C6 . C7 . 123.7(7) yes
C5 . C6 . C7 . 118.0(8) yes
N1 . C7 . C6 . 125.2(7) yes
N1 . C7 . H5 . 117.6(40) no
C6 . C7 . H5 . 117.1(40) no
N1 . C8 . C9 . 111.8(7) yes
N1 . C8 . C10 . 106.3(6) yes
C9 . C8 . C10 . 108.2(7) yes
N1 . C8 . C11 . 105.7(6) yes
C9 . C8 . C11 . 110.9(6) yes
C10 . C8 . C11 . 113.9(7) yes
C8 . C9 . H6 . 110.9(53) no
C8 . C9 . H7 . 102.7(53) no
H6 . C9 . H7 . 110.0(75) no
C8 . C9 . H8 . 104.9(48) no
H6 . C9 . H8 . 112.7(71) no
H7 . C9 . H8 . 115.0(71) no
C8 . C10 . H9 . 107.2(73) no
C8 . C10 . H10 . 106.4(51) no
H9 . C10 . H10 . 109.8(89) no
C8 . C10 . H11 . 109.6(38) no
H9 . C10 . H11 . 109.2(82) no
H10 . C10 . H11 . 114.4(64) no
N2 . C11 . C8 . 108.1(6) yes
N2 . C11 . C12 . 104.4(6) yes
C8 . C11 . C12 . 112.7(6) yes
N2 . C11 . C13 . 110.6(6) yes
C8 . C11 . C13 . 110.8(6) yes
C12 . C11 . C13 . 110.1(7) yes
C11 . C12 . H12 . 111.5(64) no
C11 . C12 . H13 . 114.0(60) no
H12 . C12 . H13 . 114.4(88) no
C11 . C12 . H14 . 104.1(47) no
H12 . C12 . H14 . 99.5(79) no
H13 . C12 . H14 . 112.0(76) no
C11 . C13 . H15 . 116.1(46) no
C11 . C13 . H16 . 111.2(50) no
H15 . C13 . H16 . 95.0(67) no
C11 . C13 . H17 . 103.3(55) no
H15 . C13 . H17 . 111.3(71) no
H16 . C13 . H17 . 120.6(74) no
N2 . C14 . C15 . 126.7(7) yes
N2 . C14 . H18 . 132.7(85) no
C15 . C14 . H18 . 100.6(85) no
C14 . C15 . C16 . 117.6(8) yes
C14 . C15 . C20 . 124.0(7) yes
C16 . C15 . C20 . 118.4(8) yes
C15 . C16 . C17 . 122.0(9) yes
C15 . C16 . H19 . 120.7(54) no
C17 . C16 . H19 . 117.3(54) no
C16 . C17 . C18 . 118.5(9) yes
C16 . C17 . H20 . 112.2(53) no
C18 . C17 . H20 . 128.6(53) no
C17 . C18 . C19 . 121.9(9) yes
C17 . C18 . H21 . 117.2(64) no
C19 . C18 . H21 . 120.9(64) no
C18 . C19 . C20 . 120.3(9) yes
C18 . C19 . H22 . 123.6(68) no
C20 . C19 . H22 . 115.6(68) no
O2 . C20 . C15 . 122.2(7) yes
O2 . C20 . C19 . 118.8(8) yes
C15 . C20 . C19 . 119.0(8) yes
N4 . C21 . C22 . 121.4(9) yes
N4 . C21 . H23 . 108.1(37) no
C22 . C21 . H23 . 130.5(37) no
C21 . C22 . C23 . 119.8(10) yes
C21 . C22 . H24 . 117.2(63) no
C23 . C22 . H24 . 122.8(63) no
C22 . C23 . C24 . 119.5(9) yes
C22 . C23 . H25 . 127.8(77) no
C24 . C23 . H25 . 112.2(77) no
C23 . C24 . C25 . 117.8(10) yes
C23 . C24 . H26 . 125.2(59) no
C25 . C24 . H26 . 116.8(59) no
N4 . C25 . C24 . 122.3(9) yes
N4 . C25 . C26 . 116.6(8) yes
C24 . C25 . C26 . 121.1(9) yes
N3 . C26 . C25 . 115.7(8) yes
N3 . C26 . H27 . 124.0(66) no
C25 . C26 . H27 . 119.7(66) no
N5 . C27 . C28 . 123.0(9) yes
N5 . C27 . H28 . 109.6(36) no
C28 . C27 . H28 . 126.6(37) no
C27 . C28 . C29 . 118.4(9) yes
C27 . C28 . H29 . 118.0(56) no
C29 . C28 . H29 . 123.5(56) no
N6 . C30 . C31 . 122.9(9) yes
N6 . C30 . H30 . 119.7(49) no
C31 . C30 . H30 . 117.4(49) no
C30 . C31 . C32 . 120.1(10) yes
C30 . C31 . H31 . 124.2(69) no
C32 . C31 . H31 . 115.7(68) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Re1 . O4 . 1.711(7) yes
Re1 . O5 . 1.709(7) yes
Re1 . O6 . 1.731(7) yes
Re1 . O7 . 1.731(7) yes
Ni1 . N3 . 2.070(7) yes
Ni1 . N4 . 2.099(7) yes
Ni1 . N5 . 2.12(1) yes
Ni1 . N6 . 2.134(9) yes
Mn1 . O1 . 1.914(6) yes
Mn1 . O2 . 1.883(6) yes
Mn1 . O3 . 2.122(5) yes
Mn1 . N1 . 1.996(7) yes
Mn1 . N2 . 1.988(6) yes
O1 . C1 . 1.342(9) yes
O2 . C20 . 1.32(1) yes
O3 . N3 . 1.302(9) yes
N1 . C7 . 1.28(1) yes
N1 . C8 . 1.50(1) yes
N2 . C11 . 1.509(9) yes
N2 . C14 . 1.28(1) yes
N3 . C26 . 1.320(12) yes
N4 . C21 . 1.348(11) yes
N4 . C25 . 1.331(12) yes
N5 . C27 . 1.33(1) yes
N6 . C30 . 1.354(11) yes
C1 . C2 . 1.395(12) yes
C1 . C6 . 1.431(11) yes
C2 . C3 . 1.376(13) yes
C2 . H1 . 0.86(10) no
C3 . C4 . 1.384(15) yes
C3 . H2 . 0.9(2) no
C4 . C5 . 1.366(13) yes
C4 . H3 . 0.75(11) no
C5 . C6 . 1.402(12) yes
C5 . H4 . 0.93(9) no
C6 . C7 . 1.426(11) yes
C7 . H5 . 1.01(8) no
C8 . C9 . 1.528(11) yes
C8 . C10 . 1.541(11) yes
C8 . C11 . 1.56(1) yes
C9 . H6 . 0.89(8) no
C9 . H7 . 0.87(8) no
C9 . H8 . 0.91(8) no
C10 . H9 . 0.74(10) no
C10 . H10 . 1.06(10) no
C10 . H11 . 1.05(7) no
C11 . C12 . 1.530(11) yes
C11 . C13 . 1.547(11) yes
C12 . H12 . 0.88(10) no
C12 . H13 . 0.94(10) no
C12 . H14 . 0.92(8) no
C13 . H15 . 0.91(8) no
C13 . H16 . 0.96(8) no
C13 . H17 . 0.89(8) no
C14 . C15 . 1.427(11) yes
C14 . H18 . 0.84(12) no
C15 . C16 . 1.417(11) yes
C15 . C20 . 1.409(11) yes
C16 . C17 . 1.379(12) yes
C16 . H19 . 0.85(8) no
C17 . C18 . 1.374(14) yes
C17 . H20 . 1.02(10) no
C18 . C19 . 1.384(13) yes
C18 . H21 . 0.91(11) no
C19 . C20 . 1.403(11) yes
C19 . H22 . 0.94(11) no
C21 . C22 . 1.391(12) yes
C21 . H23 . 1.08(7) no
C22 . C23 . 1.368(16) yes
C22 . H24 . 1.06(12) no
C23 . C24 . 1.387(16) yes
C23 . H25 . 0.91(13) no
C24 . C25 . 1.410(12) yes
C24 . H26 . 0.93(9) no
C25 . C26 . 1.441(13) yes
C26 . H27 . 1.2(1) no
C27 . C28 . 1.393(13) yes
C27 . H28 . 1.15(7) no
C28 . C29 . 1.383(11) yes
C28 . H29 . 0.96(9) no
C30 . C31 . 1.386(14) yes
C30 . H30 . 1.08(9) no
C31 . C32 . 1.397(12) yes
C31 . H31 . 1.04(12) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_site_symmetry_1
_geom_contact_atom_site_label_2
_geom_contact_site_symmetry_2
_geom_contact_distance
_geom_contact_publ_flag
Re1 . O4 . 1.711(7) yes
Re1 . O5 . 1.709(7) yes
Re1 . O6 . 1.731(7) yes
Re1 . O7 . 1.731(7) yes
Re1 . H22 . 3.47(12) no
Re1 . H24 4_656 3.0(3) no
Re1 . H31 7_655 3.5(3) no
Ni1 . O3 . 3.007(5) yes
Ni1 . O3 5_755 3.007(5) yes
Ni1 . N3 . 2.070(7) yes
Ni1 . N3 5_755 2.070(7) yes
Ni1 . N4 . 2.099(7) yes
Ni1 . N4 5_755 2.099(7) yes
Ni1 . N5 . 2.12(1) yes
Ni1 . N6 . 2.134(9) yes
Ni1 . C21 . 3.101(9) yes
Ni1 . C21 5_755 3.101(9) yes
Ni1 . C25 . 2.907(9) yes
Ni1 . C25 5_755 2.907(9) yes
Ni1 . C26 . 2.90(1) yes
Ni1 . C26 5_755 2.90(1) yes
Ni1 . C27 . 3.024(9) yes
Ni1 . C27 5_755 3.024(9) yes
Ni1 . C30 . 3.07(1) yes
Ni1 . C30 5_755 3.07(1) yes
Ni1 . H23 . 3.01(7) no
Ni1 . H23 5_755 3.01(7) no
Ni1 . H28 . 2.91(7) no
Ni1 . H28 5_755 2.91(7) no
Ni1 . H30 . 3.13(9) no
Ni1 . H30 5_755 3.13(9) no
Mn1 . O1 . 1.914(6) yes
Mn1 . O1 4_655 2.470(5) yes
Mn1 . O2 . 1.883(6) yes
Mn1 . O3 . 2.122(5) yes
Mn1 . N1 . 1.996(7) yes
Mn1 . N2 . 1.988(6) yes
Mn1 . N3 . 3.160(7) yes
Mn1 . C1 . 2.869(8) yes
Mn1 . C1 4_655 3.322(7) yes
Mn1 . C6 . 3.249(8) yes
Mn1 . C7 . 2.910(8) yes
Mn1 . C8 . 2.973(8) yes
Mn1 . C11 . 2.950(7) yes
Mn1 . C12 . 3.556(8) yes
Mn1 . C14 . 2.913(8) yes
Mn1 . C15 . 3.297(8) yes
Mn1 . C20 . 2.914(8) yes
Mn1 . C26 . 3.47(1) yes
Mn1 . H9 . 3.28(10) no
Mn1 . H12 . 3.20(10) no
Mn1 . H27 . 3.0(2) no
O1 . O2 . 2.770(8) yes
O1 . O2 4_655 2.917(8) yes
O1 . O3 . 2.878(8) yes
O1 . N1 . 2.793(8) yes
O1 . N1 4_655 3.281(8) yes
O1 . N2 4_655 3.119(8) yes
O1 . C1 . 1.342(9) yes
O1 . C2 . 2.37(1) yes
O1 . C6 . 2.42(1) yes
O1 . C7 . 2.92(1) yes
O1 . C10 4_655 3.300(11) yes
O1 . H1 . 2.55(9) no
O1 . H9 4_655 2.6(2) no
O1 . H27 . 3.3(1) no
O2 . O3 . 2.998(8) yes
O2 . N1 4_655 3.379(8) yes
O2 . N2 . 2.793(8) yes
O2 . N3 . 3.366(9) yes
O2 . C1 4_655 3.12(1) yes
O2 . C6 4_655 3.24(1) yes
O2 . C7 4_655 3.25(1) yes
O2 . C14 . 2.91(1) yes
O2 . C15 . 2.39(1) yes
O2 . C19 . 2.34(1) yes
O2 . C20 . 1.32(1) yes
O2 . C26 . 2.944(11) yes
O2 . H9 4_655 3.3(1) no
O2 . H10 4_655 3.1(2) no
O2 . H22 . 2.47(12) no
O2 . H27 . 2.0(1) no
O3 . N1 . 2.838(8) yes
O3 . N2 . 3.147(8) yes
O3 . N3 . 1.302(9) yes
O3 . N4 5_755 3.415(9) yes
O3 . N6 . 3.589(7) yes
O3 . C1 . 3.122(9) yes
O3 . C6 . 3.31(1) yes
O3 . C7 . 3.28(1) yes
O3 . C12 . 3.34(1) yes
O3 . C21 5_755 3.129(11) yes
O3 . C25 . 3.547(11) yes
O3 . C26 . 2.265(11) yes
O3 . C27 5_755 3.54(1) yes
O3 . C30 . 3.598(12) yes
O3 . H12 . 2.60(10) no
O3 . H23 5_755 2.1(2) no
O3 . H27 . 2.6(2) no
O3 . H28 5_755 2.5(2) no
O3 . H30 . 3.14(9) no
O4 . O5 . 2.80(1) yes
O4 . O6 . 2.81(1) yes
O4 . O7 . 2.800(9) yes
O4 . C9 8_455 3.472(12) yes
O4 . C22 4_656 3.328(13) yes
O4 . C28 3_445 3.233(11) yes
O4 . C29 3_445 3.303(11) yes
O4 . H2 7_645 3.2(6) no
O4 . H4 8_455 3.0(4) no
O4 . H5 8_455 2.8(4) no
O4 . H6 8_455 3.0(4) no
O4 . H7 8_455 3.1(4) no
O4 . H24 4_656 2.3(4) no
O4 . H29 3_445 2.6(4) no
O5 . O6 . 2.80(1) yes
O5 . O7 . 2.820(11) yes
O5 . C9 4_655 3.465(12) yes
O5 . C19 . 3.402(12) yes
O5 . C32 3_455 3.528(13) yes
O5 . H5 4_655 3.1(3) no
O5 . H7 4_655 2.6(4) no
O5 . H10 4_655 2.7(4) no
O5 . H22 . 2.56(11) no
O5 . H31 7_655 3.1(3) no
O6 . O7 . 2.829(12) yes
O6 . C18 . 3.583(14) yes
O6 . C19 . 3.578(13) yes
O6 . C24 . 3.336(13) yes
O6 . H2 7_645 2.8(6) no
O6 . H21 . 3.10(10) no
O6 . H22 . 3.13(11) no
O6 . H24 4_656 3.4(2) no
O6 . H25 . 3.07(12) no
O6 . H25 4_656 3.24(11) no
O6 . H26 . 2.60(10) no
O7 . C9 8_455 3.458(12) yes
O7 . C13 7_655 3.382(12) yes
O7 . C14 7_655 3.241(11) yes
O7 . C31 7_655 3.264(13) yes
O7 . C32 3_455 3.42(1) yes
O7 . H6 8_455 3.0(4) no
O7 . H7 8_455 3.5(3) no
O7 . H8 8_455 3.4(3) no
O7 . H13 7_655 3.0(4) no
O7 . H17 7_655 2.5(4) no
O7 . H18 7_655 2.5(5) no
O7 . H19 7_655 3.1(2) no
O7 . H24 4_656 3.1(3) no
O7 . H31 7_655 2.8(4) no
N1 . N2 . 2.619(9) yes
N1 . C1 . 2.98(1) yes
N1 . C6 . 2.41(1) yes
N1 . C7 . 1.28(1) yes
N1 . C8 . 1.50(1) yes
N1 . C9 . 2.51(1) yes
N1 . C10 . 2.435(11) yes
N1 . C11 . 2.44(1) yes
N1 . C12 . 3.094(11) yes
N1 . H5 . 1.97(7) no
N1 . H6 . 2.61(8) no
N1 . H7 . 2.66(9) no
N1 . H8 . 3.24(8) no
N1 . H9 . 2.49(9) no
N1 . H10 . 2.61(9) no
N1 . H11 . 3.35(7) no
N1 . H12 . 2.80(9) no
N1 . H14 . 3.35(7) no
N1 . H23 5_755 3.2(2) no
N2 . C1 4_655 3.428(9) yes
N2 . C2 4_655 3.42(1) yes
N2 . C8 . 2.48(1) yes
N2 . C10 . 3.186(11) yes
N2 . C11 . 1.509(9) yes
N2 . C12 . 2.40(1) yes
N2 . C13 . 2.51(1) yes
N2 . C14 . 1.28(1) yes
N2 . C15 . 2.42(1) yes
N2 . C20 . 2.98(1) yes
N2 . H1 4_655 3.2(2) no
N2 . H9 . 2.91(9) no
N2 . H12 . 2.59(9) no
N2 . H13 . 2.67(9) no
N2 . H14 . 3.17(8) no
N2 . H15 . 3.31(8) no
N2 . H16 . 2.67(8) no
N2 . H17 . 2.73(9) no
N2 . H18 . 1.96(13) no
N3 . N4 . 2.61(1) yes
N3 . N4 5_755 3.251(11) yes
N3 . N5 . 2.99(1) yes
N3 . N6 . 2.95(1) yes
N3 . C21 5_755 3.486(12) yes
N3 . C25 . 2.339(12) yes
N3 . C26 . 1.320(12) yes
N3 . C27 5_755 3.126(12) yes
N3 . C30 . 3.048(13) yes
N3 . H12 . 3.40(10) no
N3 . H23 5_755 2.74(11) no
N3 . H27 . 2.3(2) no
N3 . H28 5_755 2.36(13) no
N3 . H30 . 2.51(9) no
N4 . N5 . 2.93(1) yes
N4 . N6 . 3.05(1) yes
N4 . C21 . 1.348(11) yes
N4 . C22 . 2.388(12) yes
N4 . C23 . 2.772(12) yes
N4 . C24 . 2.402(13) yes
N4 . C25 . 1.331(12) yes
N4 . C26 . 2.359(12) yes
N4 . C27 . 3.356(12) yes
N4 . C30 . 3.329(12) yes
N4 . H12 5_755 3.5(2) no
N4 . H23 . 1.97(6) no
N4 . H24 . 3.32(12) no
N4 . H26 . 3.20(10) no
N4 . H27 . 3.5(1) no
N4 . H28 . 3.16(7) no
N4 . H30 . 2.96(9) no
N5 . C25 . 3.536(11) yes
N5 . C25 5_755 3.536(11) yes
N5 . C26 . 3.529(11) yes
N5 . C26 5_755 3.529(11) yes
N5 . C27 . 1.33(1) yes
N5 . C27 5_755 1.33(1) yes
N5 . C28 . 2.389(13) yes
N5 . C28 5_755 2.389(13) yes
N5 . C29 . 2.774(16) yes
N5 . H28 . 2.03(7) no
N5 . H28 5_755 2.03(7) no
N5 . H29 . 3.22(9) no
N5 . H29 5_755 3.22(9) no
N6 . C30 . 1.354(11) yes
N6 . C30 5_755 1.354(11) yes
N6 . C31 . 2.407(12) yes
N6 . C31 5_755 2.407(12) yes
N6 . C32 . 2.823(16) yes
N6 . H12 . 3.40(10) no
N6 . H12 5_755 3.40(10) no
N6 . H13 . 3.50(10) no
N6 . H13 5_755 3.50(10) no
N6 . H30 . 2.11(9) no
N6 . H30 5_755 2.11(9) no
N6 . H31 . 3.36(12) no
N6 . H31 5_755 3.36(12) no
C1 . C2 . 1.395(12) yes
C1 . C3 . 2.413(12) yes
C1 . C4 . 2.806(12) yes
C1 . C5 . 2.432(12) yes
C1 . C6 . 1.431(11) yes
C1 . C7 . 2.518(12) yes
C1 . C14 4_655 3.552(11) yes
C1 . C15 4_655 3.519(11) yes
C1 . C20 4_655 3.354(11) yes
C1 . H1 . 1.98(10) no
C1 . H2 . 3.1(2) no
C1 . H3 . 3.55(11) no
C1 . H4 . 3.26(9) no
C1 . H5 . 3.39(7) no
C1 . H9 4_655 3.3(1) no
C1 . H28 5_755 3.2(2) no
C2 . C3 . 1.376(13) yes
C2 . C4 . 2.400(14) yes
C2 . C5 . 2.759(14) yes
C2 . C6 . 2.427(12) yes
C2 . C14 4_655 3.320(12) yes
C2 . C15 4_655 3.544(12) yes
C2 . H1 . 0.86(10) no
C2 . H2 . 1.9(2) no
C2 . H3 . 3.10(12) no
C2 . H9 4_655 3.2(2) no
C2 . H16 4_655 3.5(2) no
C2 . H18 4_655 3.6(3) no
C2 . H28 5_755 3.3(2) no
C2 . H29 5_755 3.4(2) no
C3 . C4 . 1.384(15) yes
C3 . C5 . 2.374(14) yes
C3 . C6 . 2.787(12) yes
C3 . H1 . 1.90(10) no
C3 . H2 . 0.9(2) no
C3 . H3 . 1.92(12) no
C3 . H4 . 3.22(8) no
C3 . H29 5_755 2.8(2) no
C4 . C5 . 1.366(13) yes
C4 . C6 . 2.421(12) yes
C4 . H1 . 3.20(10) no
C4 . H2 . 2.0(2) no
C4 . H3 . 0.75(11) no
C4 . H3 2_765 3.50(2) no
C4 . H4 . 2.01(8) no
C4 . H4 2_765 3.54(5) no
C4 . H29 5_755 3.2(2) no
C5 . C6 . 1.402(12) yes
C5 . C7 . 2.423(12) yes
C5 . H2 . 3.2(2) no
C5 . H3 . 1.81(11) no
C5 . H3 2_765 3.43(6) no
C5 . H4 . 0.93(9) no
C5 . H5 . 2.57(7) no
C5 . H29 6_564 3.6(2) no
C6 . C7 . 1.426(11) yes
C6 . C20 4_655 3.287(11) yes
C6 . H1 . 3.20(10) no
C6 . H3 . 3.06(11) no
C6 . H4 . 2.00(8) no
C6 . H5 . 2.09(7) no
C6 . H23 5_755 3.3(2) no
C6 . H28 5_755 3.4(2) no
C7 . C8 . 2.423(11) yes
C7 . C9 . 2.811(12) yes
C7 . C10 . 3.172(12) yes
C7 . C20 4_655 3.587(11) yes
C7 . H4 . 2.53(8) no
C7 . H5 . 1.01(8) no
C7 . H6 . 2.75(8) no
C7 . H7 . 2.65(8) no
C7 . H9 . 3.35(9) no
C7 . H10 . 2.91(9) no
C7 . H12 . 3.60(10) no
C7 . H22 4_655 3.4(3) no
C7 . H23 5_755 3.1(2) no
C8 . C9 . 1.528(11) yes
C8 . C10 . 1.541(11) yes
C8 . C11 . 1.56(1) yes
C8 . C12 . 2.570(12) yes
C8 . C13 . 2.555(12) yes
C8 . H5 . 2.55(7) no
C8 . H6 . 2.02(8) no
C8 . H7 . 1.92(9) no
C8 . H8 . 1.97(8) no
C8 . H9 . 1.90(9) no
C8 . H10 . 2.10(9) no
C8 . H11 . 2.13(7) no
C8 . H12 . 2.71(9) no
C8 . H13 . 3.40(10) no
C8 . H14 . 2.62(7) no
C8 . H15 . 2.68(7) no
C8 . H16 . 2.81(8) no
C8 . H17 . 3.25(8) no
C9 . C10 . 2.486(13) yes
C9 . C11 . 2.541(11) yes
C9 . C12 . 2.912(13) yes
C9 . C13 . 3.209(13) yes
C9 . C31 6_554 3.556(14) yes
C9 . C32 2_755 3.46(1) yes
C9 . H5 . 2.38(7) no
C9 . H6 . 0.89(8) no
C9 . H7 . 0.87(8) no
C9 . H8 . 0.91(8) no
C9 . H9 . 3.11(9) no
C9 . H10 . 2.64(9) no
C9 . H11 . 2.73(7) no
C9 . H12 . 3.00(10) no
C9 . H13 2_755 3.30(12) no
C9 . H14 . 2.45(7) no
C9 . H15 . 2.95(7) no
C9 . H31 6_554 3.4(3) no
C10 . C11 . 2.597(12) yes
C10 . C13 . 2.937(13) yes
C10 . H1 4_655 3.2(2) no
C10 . H5 . 3.24(7) no
C10 . H6 . 3.25(8) no
C10 . H7 . 2.45(8) no
C10 . H8 . 2.69(7) no
C10 . H9 . 0.74(10) no
C10 . H10 . 1.10(9) no
C10 . H11 . 1.05(7) no
C10 . H15 . 2.93(7) no
C10 . H16 . 2.69(8) no
C10 . H20 6_554 3.1(3) no
C10 . H27 4_655 3.5(3) no
C10 . H31 6_554 3.4(3) no
C11 . C12 . 1.530(11) yes
C11 . C13 . 1.547(11) yes
C11 . C14 . 2.425(11) yes
C11 . H6 . 2.78(9) no
C11 . H7 . 3.24(9) no
C11 . H8 . 2.58(8) no
C11 . H9 . 2.69(9) no
C11 . H10 . 3.50(9) no
C11 . H11 . 2.81(7) no
C11 . H12 . 2.00(9) no
C11 . H13 . 2.10(9) no
C11 . H14 . 1.97(7) no
C11 . H14 2_755 3.54(4) no
C11 . H15 . 2.11(7) no
C11 . H16 . 2.10(8) no
C11 . H17 . 1.95(8) no
C11 . H18 . 2.71(13) no
C12 . C13 . 2.522(13) yes
C12 . C14 . 3.056(12) yes
C12 . H6 . 2.69(8) no
C12 . H8 . 2.96(8) no
C12 . H8 2_755 3.18(7) no
C12 . H12 . 0.90(10) no
C12 . H13 . 0.90(10) no
C12 . H14 . 0.92(8) no
C12 . H14 2_755 2.99(3) no
C12 . H15 . 2.94(7) no
C12 . H15 2_755 3.32(6) no
C12 . H16 . 3.35(8) no
C12 . H17 . 2.45(8) no
C12 . H18 . 3.24(13) no
C12 . H23 5_755 3.3(2) no
C13 . C14 . 2.841(12) yes
C13 . H1 4_655 3.5(2) no
C13 . H8 . 2.80(8) no
C13 . H9 . 3.06(9) no
C13 . H11 . 2.58(7) no
C13 . H12 . 3.30(10) no
C13 . H13 . 2.69(9) no
C13 . H14 . 2.70(7) no
C13 . H14 2_755 3.09(6) no
C13 . H15 . 0.91(8) no
C13 . H16 . 0.96(8) no
C13 . H17 . 0.89(8) no
C13 . H18 . 2.69(13) no
C14 . C15 . 1.427(11) yes
C14 . C16 . 2.433(12) yes
C14 . C20 . 2.504(12) yes
C14 . H1 4_655 3.3(2) no
C14 . H12 . 3.40(10) no
C14 . H13 . 2.90(10) no
C14 . H16 . 2.90(9) no
C14 . H17 . 2.74(9) no
C14 . H18 . 0.84(13) no
C14 . H19 . 2.57(8) no
C14 . H30 . 3.58(9) no
C14 . H31 . 3.46(12) no
C15 . C16 . 1.417(11) yes
C15 . C17 . 2.445(12) yes
C15 . C18 . 2.784(13) yes
C15 . C19 . 2.423(12) yes
C15 . C20 . 1.409(11) yes
C15 . H18 . 1.79(13) no
C15 . H19 . 1.99(8) no
C15 . H20 . 3.30(10) no
C15 . H22 . 3.24(11) no
C15 . H30 . 3.35(9) no
C15 . H31 . 3.41(12) no
C16 . C17 . 1.379(12) yes
C16 . C18 . 2.366(14) yes
C16 . C19 . 2.763(13) yes
C16 . C20 . 2.427(12) yes
C16 . H11 6_555 3.55(13) no
C16 . H18 . 2.28(13) no
C16 . H19 . 0.85(8) no
C16 . H20 . 2.00(10) no
C16 . H21 . 3.20(11) no
C16 . H26 7_645 3.5(1) no
C16 . H31 . 3.19(12) no
C17 . C18 . 1.374(14) yes
C17 . C19 . 2.411(14) yes
C17 . C20 . 2.817(12) yes
C17 . H9 6_555 3.6(2) no
C17 . H11 6_555 3.2(2) no
C17 . H19 . 1.92(8) no
C17 . H20 . 1.02(10) no
C17 . H21 . 2.00(10) no
C17 . H22 . 3.27(11) no
C18 . C19 . 1.384(13) yes
C18 . C20 . 2.416(12) yes
C18 . H19 . 3.12(8) no
C18 . H20 . 2.20(9) no
C18 . H21 . 0.90(11) no
C18 . H22 . 2.06(11) no
C19 . C20 . 1.403(11) yes
C19 . H10 4_655 3.5(2) no
C19 . H20 . 3.40(10) no
C19 . H21 . 2.00(11) no
C19 . H22 . 0.94(11) no
C19 . H26 . 3.36(9) no
C19 . H27 . 2.9(1) no
C20 . C26 . 3.444(12) yes
C20 . H18 . 3.10(13) no
C20 . H19 . 3.20(8) no
C20 . H21 . 3.24(11) no
C20 . H22 . 2.00(12) no
C20 . H27 . 2.63(13) no
C20 . H30 . 3.41(9) no
C21 . C22 . 1.391(12) yes
C21 . C23 . 2.387(15) yes
C21 . C24 . 2.741(15) yes
C21 . C25 . 2.309(14) yes
C21 . H3 6_565 3.5(3) no
C21 . H6 5_755 3.6(2) no
C21 . H12 5_755 2.9(2) no
C21 . H23 . 1.08(7) no
C21 . H24 . 2.10(13) no
C21 . H25 . 3.25(13) no
C21 . H28 . 3.13(8) no
C22 . C23 . 1.368(16) yes
C22 . C24 . 2.380(16) yes
C22 . C25 . 2.719(14) yes
C22 . H2 6_565 3.6(4) no
C22 . H3 6_565 3.2(4) no
C22 . H6 5_755 3.4(3) no
C22 . H17 6_555 3.5(3) no
C22 . H23 . 2.25(7) no
C22 . H24 . 1.06(12) no
C22 . H25 . 2.06(12) no
C22 . H26 . 3.24(9) no
C23 . C24 . 1.387(16) yes
C23 . C25 . 2.396(14) yes
C23 . H2 6_565 3.5(4) no
C23 . H17 6_555 3.6(2) no
C23 . H23 . 3.42(7) no
C23 . H24 . 2.14(11) no
C23 . H25 . 0.91(13) no
C23 . H26 . 2.07(9) no
C24 . C25 . 1.410(12) yes
C24 . C26 . 2.483(14) yes
C24 . H19 7_655 3.2(2) no
C24 . H20 7_655 3.2(2) no
C24 . H24 . 3.36(11) no
C24 . H25 . 1.93(13) no
C24 . H26 . 0.93(9) no
C24 . H27 . 2.8(1) no
C24 . H30 . 3.60(9) no
C25 . C26 . 1.441(13) yes
C25 . C30 . 3.515(13) yes
C25 . H20 7_655 3.2(2) no
C25 . H23 . 3.20(7) no
C25 . H25 . 3.17(13) no
C25 . H26 . 2.00(10) no
C25 . H27 . 2.3(1) no
C25 . H30 . 2.76(9) no
C26 . C30 . 3.427(14) yes
C26 . H20 7_655 3.0(2) no
C26 . H26 . 2.60(10) no
C26 . H27 . 1.2(1) no
C26 . H28 5_755 3.08(11) no
C26 . H30 . 2.57(9) no
C27 . C28 . 1.393(13) yes
C27 . C28 5_755 2.713(13) yes
C27 . C29 . 2.384(14) yes
C27 . H23 . 3.37(7) no
C27 . H28 . 1.15(7) no
C27 . H28 5_755 3.24(3) no
C27 . H29 . 2.03(9) no
C28 . C29 . 1.383(11) yes
C28 . H2 5_755 3.5(3) no
C28 . H4 6_565 3.2(2) no
C28 . H21 3_555 3.1(3) no
C28 . H28 . 2.28(7) no
C28 . H29 . 0.96(9) no
C28 . H29 5_755 3.30(3) no
C29 . H21 3_555 3.4(3) no
C29 . H21 7_655 3.4(3) no
C29 . H28 . 3.47(7) no
C29 . H28 5_755 3.47(7) no
C29 . H29 . 2.07(9) no
C29 . H29 5_755 2.07(9) no
C30 . C31 . 1.386(14) yes
C30 . C31 5_755 2.724(14) yes
C30 . C32 . 2.411(15) yes
C30 . H12 . 3.40(10) no
C30 . H13 . 3.10(10) no
C30 . H30 . 1.08(9) no
C30 . H30 5_755 3.29(3) no
C30 . H31 . 2.15(12) no
C31 . C32 . 1.397(12) yes
C31 . H7 6_555 3.4(2) no
C31 . H8 6_555 3.0(2) no
C31 . H11 6_555 3.4(2) no
C31 . H13 . 3.10(10) no
C31 . H30 . 2.11(9) no
C31 . H31 . 1.04(12) no
C31 . H31 5_755 3.30(4) no
C32 . H7 2_755 3.2(2) no
C32 . H7 6_555 3.2(2) no
C32 . H8 2_755 3.0(2) no
C32 . H8 6_555 3.0(2) no
C32 . H13 . 3.40(10) no
C32 . H13 5_755 3.40(10) no
C32 . H30 . 3.37(9) no
C32 . H30 5_755 3.37(9) no
C32 . H31 . 2.07(12) no
C32 . H31 5_755 2.07(12) no
