#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/5/00/03/5000340.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_5000340
loop_
_publ_author_name
'Jae Yoo'
'Euan K. Brechin'
'Akira Yamaguchi'
'Motohiro Nakano'
'John C. Huffman'
'A. L. Maniero'
'Louis-Claude Brunel'
'Kunio Awaga'
'Hidehiko Ishimoto'
'George Christou'
'David N. Hendrickson'
_publ_section_title
;
Single-Molecule Magnets: A New Class of Tetranuclear Manganese Magnets
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3615
_journal_page_last               3623
_journal_paper_doi               10.1021/ic000237w
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H78 Cl2 Mn4 N8 O26'
_chemical_formula_weight         1593.95
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.577(17)
_cell_angle_beta                 93.422(17)
_cell_angle_gamma                106.063(15)
_cell_formula_units_Z            1
_cell_length_a                   11.914(4)
_cell_length_b                   15.342(5)
_cell_length_c                   9.660(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    105.
_cell_measurement_theta_max      10.22
_cell_measurement_theta_min      8.69
_cell_volume                     1626.1(9)
_diffrn_ambient_temperature      105.
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       'θ/2θ scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.198
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6313
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         24.9987
_diffrn_reflns_theta_min         3.02791
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 400
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.9317
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .18
_refine_diff_density_max         1.16
_refine_diff_density_min         -1.19
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       -0.00000026(15)
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   2.2652
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         3039
_refine_ls_R_factor_gt           0.0871
_refine_ls_shift/su_max          0.0261
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w⁻¹=σ²(F)+(.03F)²
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                3042
_reflns_number_total             5709
_reflns_threshold_expression     F²>2.33σ(F²)
_cod_database_code               5000340
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_disorder_group
_atom_site_disorder_assembly
MN1 MN 0.95747(9) 0.94014(7) 0.33131(12) 0.0191(5) Uani 1 0 .
MN2 MN 0.88497(10) 1.13780(8) 0.46560(12) 0.0249(5) Uani 1 0 .
O3 O 1.0549(4) 0.9057(3) 0.1832(5) 0.024(2) Uani 1 0 .
C4 C 1.1357(6) 0.8656(5) 0.1962(8) 0.025(3) Uani 1 0 .
O5 O 1.1738(4) 0.8507(3) 0.3047(5) 0.026(2) Uani 1 0 .
C6 C 1.1869(6) 0.8383(5) 0.0567(8) 0.034(3) Uani 1 0 .
O7 O 0.9549(4) 1.0511(3) 0.2838(5) 0.0189(19) Uani 1 0 .
C8 C 1.0266(6) 1.0931(5) 0.1963(8) 0.029(3) Uani 1 0 .
C9 C 1.0463(6) 1.2005(5) 0.2326(8) 0.023(3) Uani 1 0 .
N10 N 0.9916(5) 1.2335(4) 0.3441(6) 0.023(2) Uani 1 0 .
C11 C 1.0057(8) 1.3291(5) 0.3789(8) 0.033(3) Uani 1 0 .
C12 C 0.9471(9) 1.3647(6) 0.5057(9) 0.052(4) Uani 1 0 .
O13 O 0.8870(6) 1.2905(4) 0.5598(6) 0.057(3) Uani 1 0 .
C14 C 1.1048(7) 1.2535(5) 0.1546(8) 0.030(3) Uani 1 0 .
C15 C 1.1203(8) 1.3485(6) 0.1903(9) 0.044(4) Uani 1 0 .
C16 C 1.0660(9) 1.3853(6) 0.3087(10) 0.047(4) Uani 1 0 .
O17 O 1.1165(4) 1.0066(3) 0.5047(5) 0.0171(19) Uani 1 0 .
C18 C 1.2234(6) 1.0577(5) 0.4779(8) 0.024(3) Uani 1 0 .
C19 C 1.3279(6) 1.0458(6) 0.5653(7) 0.030(3) Uani 1 0 .
N20 N 0.6958(5) 1.0349(4) 0.3985(6) 0.024(3) Uani 1 0 .
C21 C 0.6035(7) 1.0467(6) 0.3192(8) 0.033(4) Uani 1 0 .
C22 C 0.6303(8) 1.1334(7) 0.2735(10) 0.049(5) Uani 1 0 .
O23 O 0.7454(7) 1.1778(5) 0.2921(9) 0.042(4) Uani 0.742(16) 0 .
C24 C 1.4346(6) 1.1121(6) 0.5947(8) 0.035(3) Uani 1 0 .
C25 C 1.5268(7) 1.0977(6) 0.6711(9) 0.038(4) Uani 1 0 .
C26 C 0.4960(7) 0.9823(6) 0.2867(9) 0.039(4) Uani 1 0 .
O27 O 0.9442(4) 0.8338(3) 0.3982(5) 0.0227(19) Uani 1 0 .
C28 C 0.8795(7) 0.7445(5) 0.3099(9) 0.036(4) Uani 1 0 .
C29 C 0.7803(7) 0.7480(5) 0.2111(8) 0.029(3) Uani 1 0 .
N30 N 0.7901(5) 0.8310(4) 0.1865(6) 0.022(2) Uani 1 0 .
C31 C 0.7056(6) 0.8368(6) 0.0889(8) 0.027(3) Uani 1 0 .
C32 C 0.7294(7) 0.9268(6) 0.0510(8) 0.034(3) Uani 1 0 .
O33 O 0.6450(6) 0.9280(4) -0.0568(7) 0.069(3) Uani 1 0 .
C34 C 0.6844(7) 0.6695(5) 0.1528(9) 0.041(4) Uani 1 0 .
C35 C 0.5989(8) 0.6773(7) 0.0568(10) 0.053(4) Uani 1 0 .
C36 C 0.6083(7) 0.7624(6) 0.0262(9) 0.036(4) Uani 1 0 .
CL37 CL 0.7045(3) 1.4207(2) 0.2634(4) 0.0821(15) Uani 1 0 .
O38 O 0.6613(17) 1.4008(13) 0.395(2) 0.301(16) Uani 1 0 .
O39 O 0.6258(13) 1.4440(7) 0.1935(15) 0.281(10) Uani 1 0 .
O40 O 0.7260(14) 1.3384(6) 0.2029(10) 0.208(9) Uani 1 0 .
O41 O 0.7937(8) 1.4950(6) 0.3153(16) 0.189(8) Uani 1 0 .
O23A N 0.644(3) 1.224(2) 0.404(3) 0.001(10) Uiso 0.149(14) 0 .
N42 N 0.3609(8) 1.2134(6) 0.3115(10) 0.076(3) Uiso 1 0 .
C43 C 0.3703(10) 1.2906(9) 0.3714(13) 0.077(3) Uiso 1 0 .
C44 C 0.3850(13) 1.3836(10) 0.4436(15) 0.114(5) Uiso 1 0 .
C45 C 0.340(2) 0.6246(15) 0.290(2) 0.065(6) Uiso 0.5 0 .
C46 C 0.077(2) 0.5740(16) 0.053(3) 0.080(7) Uiso 0.5 0 .
C47 C 0.023(2) 0.4729(17) -0.051(3) 0.086(8) Uiso 0.499995 0 .
C48 C 0.369(3) 0.556(2) 0.235(4) 0.146(12) Uiso 0.5 0 .
C49 C 0.1589(12) 0.5943(9) 0.1848(15) 0.022(3) Uiso 0.5 0 .
C50 C 0.277(2) 0.6212(16) 0.153(3) 0.073(7) Uiso 0.5 0 .
C51 C 0.270(3) 0.633(2) 0.245(4) 0.115(11) Uiso 0.5 0 .
H1 H 1.2029 0.7799 0.0484 0.0457 Uiso 1 0 .
H2 H 1.1313 0.8314 -0.0232 0.0457 Uiso 1 0 .
H3 H 1.2575 0.8859 0.0579 0.0457 Uiso 1 0 .
H4 H 1.1017 1.0828 0.2069 0.04 Uiso 1 0 .
H5 H 0.9915 1.0654 0.0977 0.04 Uiso 1 0 .
H6 H 1.0045 1.41 0.5797 0.061 Uiso 1 0 .
H7 H 0.8915 1.3927 0.4752 0.061 Uiso 1 0 .
H8 H 1.1358 1.2246 0.0728 0.0411 Uiso 1 0 .
H9 H 1.1654 1.3871 0.1375 0.0561 Uiso 1 0 .
H10 H 1.0731 1.4509 0.3378 0.0589 Uiso 1 0 .
H11 H 1.2282 1.0356 0.3763 0.0349 Uiso 1 0 .
H12 H 1.2276 1.1223 0.5 0.0349 Uiso 1 0 .
H13 H 1.409 0.8256 0.6732 0.0609 Uiso 1 0 .
H14 H 1.4002 0.8825 0.8274 0.0609 Uiso 1 0 .
H15 H 1.4454 1.1672 0.5613 0.0448 Uiso 1 0 .
H16 H 1.605 1.1445 0.6937 0.0498 Uiso 1 0 .
H17 H 1.5665 1.0061 0.7687 0.0513 Uiso 1 0 .
H18 H 0.9309 0.7187 0.2527 0.0485 Uiso 1 0 .
H19 H 0.8481 0.7054 0.3686 0.0485 Uiso 1 0 .
H20 H 0.7318 0.9752 0.135 0.0455 Uiso 1 0 .
H21 H 0.8037 0.9392 0.0167 0.0455 Uiso 1 0 .
H22 H 0.6771 0.6121 0.1768 0.0547 Uiso 1 0 .
H23 H 0.5327 0.6245 0.0132 0.0669 Uiso 1 0 .
H24 H 0.5488 0.7685 -0.0362 0.05 Uiso 1 0 .
H25 H 0.4172 1.4294 0.3891 0.1127 Uiso 1 0 .
H26 H 0.3121 1.3978 0.4711 0.1127 Uiso 1 0 .
H27 H 0.4391 1.4081 0.5353 0.1127 Uiso 1 0 .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
MN Mn 0.295 0.729 'International Tables Vol. IV (1974) Table 2.2B'
CL Cl 0.132 0.159 'International Tables Vol. IV (1974) Table 2.2B'
O O 0.008 0.006 'International Tables Vol. IV (1974) Table 2.2B'
N N 0.004 0.003 'International Tables Vol. IV (1974) Table 2.2B'
C C 0.002 0.002 'International Tables Vol. IV (1974) Table 2.2B'
H H 0 0 'International Tables Vol. IV (1974) Table 2.2B'
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
O3 MN1 O7 93.9(2) . . . no
O3 MN1 O17 170.17(19) . . 2_776 no
O3 MN1 O17 91.95(17) . . . no
O3 MN1 O27 94.8(2) . . . no
O3 MN1 N30 90.56(19) . . . no
O7 MN1 O17 82.10(19) . . 2_776 no
O7 MN1 O17 97.03(18) . . . no
O7 MN1 O27 171.3(2) . . . no
O7 MN1 N30 101.6(2) . . . no
O17 MN1 O17 79.73(17) 2_776 . . no
O17 MN1 O27 89.48(19) 2_776 . . no
O17 MN1 O27 83.43(18) . . . no
O17 MN1 N30 99.01(19) 2_776 . . no
O17 MN1 N30 161.01(19) . . . no
O27 MN1 N30 77.6(2) . . . no
O5 MN2 O7 145.23(17) 2_776 . . no
O5 MN2 O13 73.1(2) 2_776 . . no
O5 MN2 O17 78.59(16) 2_776 . 2_776 no
O5 MN2 O27 78.53(17) 2_776 . 2_776 no
O5 MN2 N10 138.60(18) 2_776 . . no
O5 MN2 N20 80.99(19) 2_776 . . no
O7 MN2 O13 139.2(2) . . . no
O7 MN2 O17 67.10(16) . . 2_776 no
O7 MN2 O27 87.35(16) . . 2_776 no
O7 MN2 N10 70.26(19) . . . no
O7 MN2 N20 92.44(19) . . . no
O13 MN2 O17 150.41(19) . . 2_776 no
O13 MN2 O27 90.47(19) . . 2_776 no
O13 MN2 N10 69.0(2) . . . no
O13 MN2 N20 112.4(2) . . . no
O17 MN2 O27 75.39(16) 2_776 . 2_776 no
O17 MN2 N10 133.70(18) 2_776 . . no
O17 MN2 N20 70.72(18) 2_776 . . no
O27 MN2 N10 85.60(19) 2_776 . . no
O27 MN2 N20 143.1(2) 2_776 . . no
N10 MN2 N20 128.8(2) . . . no
O38 CL37 O39 109.2(11) . . . no
O38 CL37 O40 99.4(8) . . . no
O38 CL37 O41 102.0(10) . . . no
O39 CL37 O40 118.3(8) . . . no
O39 CL37 O41 108.0(7) . . . no
O40 CL37 O41 117.9(8) . . . no
MN1 O3 C4 125.5(5) . . . no
MN2 O5 C4 133.5(4) 2_776 . . no
MN1 O7 MN2 107.3(2) . . . no
MN1 O7 C8 125.7(4) . . . no
MN2 O7 C8 121.4(4) . . . no
MN2 O13 C12 123.0(5) . . . no
MN1 O17 MN1 100.27(17) . . 2_776 no
MN1 O17 MN2 92.03(16) . . 2_776 no
MN1 O17 MN2 103.2(2) 2_776 . 2_776 no
MN1 O17 C18 120.7(4) 2_776 . . no
MN1 O17 C18 121.9(4) . . . no
MN2 O17 C18 113.8(4) 2_776 . . no
O23A O23 C22 57.5(10) . . . no
MN1 O27 MN2 106.1(2) . . 2_776 no
MN1 O27 C28 119.6(4) . . . no
MN2 O27 C28 123.5(4) 2_776 . . no
MN2 N10 C9 122.1(5) . . . no
MN2 N10 C11 122.5(5) . . . no
C9 N10 C11 115.3(7) . . . no
MN2 N20 C19 118.0(5) . . 2_776 no
MN2 N20 C21 126.5(6) . . . no
C19 N20 C21 115.4(7) 2_776 . . no
MN1 N30 C29 107.9(4) . . . no
MN1 N30 C31 133.6(5) . . . no
C29 N30 C31 118.5(6) . . . no
O23 O23A C22 45.1(9) . . . no
O23 O23A H13 77.6(18) . . 2_776 no
C22 O23A H13 34.0(11) . . 2_776 no
O3 C4 O5 127.4(7) . . . no
O3 C4 C6 112.9(7) . . . no
O5 C4 C6 119.7(6) . . . no
C4 C6 H1 109.3(7) . . . no
C4 C6 H2 109.3(6) . . . no
C4 C6 H3 109.6(6) . . . no
H1 C6 H2 109.2(7) . . . no
H1 C6 H3 109.7(6) . . . no
H2 C6 H3 109.8(8) . . . no
O7 C8 C9 112.6(6) . . . no
O7 C8 H4 109.7(7) . . . no
O7 C8 H5 109.5(7) . . . no
C9 C8 H4 108.3(7) . . . no
C9 C8 H5 108.1(7) . . . no
H4 C8 H5 108.7(7) . . . no
N10 C9 C8 113.5(7) . . . no
N10 C9 C14 123.8(7) . . . no
C8 C9 C14 122.5(7) . . . no
N10 C11 C12 114.4(7) . . . no
N10 C11 C16 123.3(7) . . . no
C12 C11 C16 122.3(8) . . . no
O13 C12 C11 111.1(6) . . . no
O13 C12 H6 109.1(8) . . . no
O13 C12 H7 108.5(9) . . . no
C11 C12 H6 109.6(9) . . . no
C11 C12 H7 108.9(8) . . . no
H6 C12 H7 109.7(8) . . . no
C9 C14 C15 120.7(8) . . . no
C9 C14 H8 119.4(7) . . . no
C15 C14 H8 119.9(9) . . . no
C14 C15 C16 116.5(8) . . . no
C14 C15 H9 120.9(9) . . . no
C16 C15 H9 122.6(8) . . . no
C11 C16 C15 120.2(8) . . . no
C11 C16 H10 119.7(9) . . . no
C15 C16 H10 120.1(10) . . . no
O17 C18 C19 112.0(6) . . . no
O17 C18 H11 108.2(6) . . . no
O17 C18 H12 109.4(6) . . . no
C19 C18 H11 108.7(6) . . . no
C19 C18 H12 109.9(6) . . . no
H11 C18 H12 108.5(8) . . . no
N20 C19 C18 114.5(7) 2_776 . . no
N20 C19 C24 124.8(7) 2_776 . . no
C18 C19 C24 120.6(8) . . . no
N20 C21 C22 115.8(7) . . . no
N20 C21 C26 121.8(8) . . . no
C22 C21 C26 122.4(8) . . . no
O23 C22 O23A 77.4(12) . . . no
O23 C22 C21 112.6(7) . . . no
O23 C22 H13 109.6(9) . . 2_776 no
O23 C22 H14 108.9(10) . . 2_776 no
O23A C22 C21 112.2(13) . . . no
O23A C22 H13 34.4(11) . . 2_776 no
O23A C22 H14 131.9(13) . . 2_776 no
C21 C22 H13 109.0(9) . . 2_776 no
C21 C22 H14 108.7(9) . . 2_776 no
H13 C22 H14 108.0(8) 2_776 . 2_776 no
C19 C24 C25 118.7(8) . . . no
C19 C24 H15 119.8(7) . . . no
C25 C24 H15 121.4(8) . . . no
C24 C25 C26 117.6(8) . . 2_776 no
C24 C25 H16 120.5(9) . . . no
C26 C25 H16 122.0(8) 2_776 . . no
C21 C26 C25 121.6(8) . . 2_776 no
C21 C26 H17 118.9(10) . . 2_776 no
C25 C26 H17 119.5(9) 2_776 . 2_776 no
O27 C28 C29 112.4(6) . . . no
O27 C28 H18 108.4(7) . . . no
O27 C28 H19 109.0(7) . . . no
C29 C28 H18 108.4(7) . . . no
C29 C28 H19 108.8(7) . . . no
H18 C28 H19 109.9(7) . . . no
N30 C29 C28 116.0(7) . . . no
N30 C29 C34 123.0(7) . . . no
C28 C29 C34 121.0(7) . . . no
N30 C31 C32 116.1(7) . . . no
N30 C31 C36 121.9(8) . . . no
C32 C31 C36 122.0(7) . . . no
O33 C32 C31 114.5(7) . . . no
O33 C32 H20 107.9(6) . . . no
O33 C32 H21 107.6(8) . . . no
C31 C32 H20 108.5(8) . . . no
C31 C32 H21 108.3(6) . . . no
H20 C32 H21 109.9(8) . . . no
C29 C34 C35 117.4(8) . . . no
C29 C34 H22 121.4(8) . . . no
C35 C34 H22 121.2(8) . . . no
C34 C35 C36 120.8(8) . . . no
C34 C35 H23 119.7(10) . . . no
C36 C35 H23 119.5(9) . . . no
C31 C36 C35 118.1(7) . . . no
C31 C36 H24 121.0(9) . . . no
C35 C36 H24 120.8(8) . . . no
N42 C43 C44 178.4(14) . . . no
C43 C44 H25 114.8(14) . . . no
C43 C44 H26 115.0(14) . . . no
C43 C44 H27 115.0(13) . . . no
H25 C44 H26 103.3(13) . . . no
H25 C44 H27 103.5(13) . . . no
H26 C44 H27 103.7(13) . . . no
C48 C45 C50 92(2) . . . no
C48 C45 C51 119(4) . . . no
C50 C45 C51 35(2) . . . no
C47 C46 C47 58(2) 2_565 . . no
C47 C46 C49 116(2) 2_565 . . no
C47 C46 C49 122.8(17) . . . no
C46 C47 C46 122(2) 2_565 . . no
C46 C47 C47 74(2) 2_565 . 2_565 no
C46 C47 C47 48.0(16) . . 2_565 no
C45 C48 C50 49.1(18) . . . no
C45 C48 C51 26.9(17) . . . no
C50 C48 C51 26.3(12) . . . no
C46 C49 C50 109.0(18) . . . no
C46 C49 C51 144(2) . . . no
C50 C49 C51 36.5(16) . . . no
C45 C50 C48 38.4(13) . . . no
C45 C50 C49 99(2) . . . no
C45 C50 C51 40(3) . . . no
C48 C50 C49 110.3(19) . . . no
C48 C50 C51 73(3) . . . no
C49 C50 C51 66(3) . . . no
C45 C51 C48 34(2) . . . no
C45 C51 C49 147(4) . . . no
C45 C51 C50 105(4) . . . no
C48 C51 C49 119(2) . . . no
C48 C51 C50 81(3) . . . no
C49 C51 C50 78(3) . . . no
O23A H13 C22 111.6(18) 2_776 . 2_776 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
MN1 O3 1.957(5) . . no
MN1 O7 1.879(5) . . no
MN1 O17 1.967(4) . 2_776 no
MN1 O17 2.264(4) . . no
MN1 O27 1.873(5) . . no
MN1 N30 2.319(6) . . no
MN2 O5 2.346(5) . 2_776 no
MN2 O5 2.346(5) . 2_776 no
MN2 O7 2.271(4) . . no
MN2 O13 2.283(5) . . no
MN2 O17 2.300(5) . 2_776 no
MN2 O27 2.227(4) . 2_776 no
MN2 N10 2.272(6) . . no
MN2 N20 2.310(6) . . no
CL37 O38 1.474(16) . . no
CL37 O39 1.301(9) . . no
CL37 O40 1.351(9) . . no
CL37 O41 1.287(8) . . no
O3 C4 1.294(8) . . no
O5 C4 1.216(8) . . no
O7 C8 1.384(9) . . no
O13 C12 1.405(11) . . no
O17 C18 1.376(8) . . no
O23 O23A 1.83(3) . . no
O23 C22 1.330(11) . . no
O27 C28 1.396(8) . . no
O33 C32 1.412(8) . . no
N10 C9 1.354(8) . . no
N10 C11 1.379(9) . . no
N20 C19 1.330(9) . 2_776 no
N20 C21 1.381(8) . . no
N30 C29 1.328(9) . . no
N30 C31 1.375(8) . . no
O23A C22 1.58(3) . . no
O23A H13 0.96(3) . 2_776 no
N42 C43 1.151(12) . . no
C4 C6 1.523(10) . . no
C6 H1 0.952(7) . . no
C6 H2 0.951(7) . . no
C6 H3 0.946(8) . . no
C8 C9 1.542(10) . . no
C8 H4 0.954(7) . . no
C8 H5 0.955(7) . . no
C9 C14 1.332(10) . . no
C11 C12 1.504(10) . . no
C11 C16 1.314(11) . . no
C12 H6 0.943(9) . . no
C12 H7 0.954(8) . . no
C14 C15 1.367(10) . . no
C14 H8 0.952(7) . . no
C15 C16 1.418(11) . . no
C15 H9 0.954(9) . . no
C16 H10 0.952(8) . . no
C18 C19 1.541(9) . . no
C18 H11 0.965(7) . . no
C18 H12 0.946(7) . . no
C19 C24 1.351(10) . . no
C21 C22 1.465(12) . . no
C21 C26 1.346(11) . . no
C22 H13 0.953(8) . 2_776 no
C22 H14 0.965(9) . 2_776 no
C24 C25 1.386(10) . . no
C24 H15 0.957(9) . . no
C25 C26 1.352(11) . 2_776 no
C25 H16 0.979(8) . . no
C26 H17 0.971(7) . 2_776 no
C28 C29 1.495(10) . . no
C28 H18 0.949(8) . . no
C28 H19 0.945(9) . . no
C29 C34 1.376(10) . . no
C31 C32 1.473(11) . . no
C31 C36 1.359(10) . . no
C32 H20 0.945(7) . . no
C32 H21 0.950(8) . . no
C34 C35 1.387(11) . . no
C34 H22 0.947(8) . . no
C35 C36 1.386(12) . . no
C35 H23 0.944(9) . . no
C36 H24 0.943(7) . . no
C43 C44 1.378(15) . . no
C44 H25 0.990(15) . . no
C44 H26 0.987(14) . . no
C44 H27 0.986(14) . . no
C45 C48 1.20(3) . . no
C45 C50 1.46(3) . . no
C45 C51 0.97(3) . . no
C46 C47 1.20(3) . 2_565 no
C46 C47 1.56(3) . . no
C46 C49 1.47(2) . . no
C47 C47 1.36(4) . 2_565 no
C48 C50 1.93(4) . . no
C48 C51 1.87(4) . . no
C49 C50 1.42(3) . . no
C49 C51 1.32(3) . . no
C50 C51 0.87(4) . . no
