#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/47/4104700.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_4104700
loop_
_publ_author_name
'Masakazu Morimoto'
'Hitoshi Miyasaka'
'Masahiro Yamashita'
'Masahiro Irie'
_publ_section_title
;
 Coordination Assemblies of [Mn4] Single-Molecule Magnets Linked by
 Photochromic Ligands: Photochemical Control of the Magnetic Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9823
_journal_page_last               9835
_journal_paper_doi               10.1021/ja903366d
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C55 H59 Cl2 F6 Mn4 N7 O24 S2 '
_chemical_formula_sum            'C55 H59 Cl2 F6 Mn4 N7 O24 S2'
_chemical_formula_weight         1670.87
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 109.908(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   11.360(11)
_cell_length_b                   27.82(2)
_cell_length_c                   12.440(12)
_cell_measurement_reflns_used    7818
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3697(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_radiation_type           'Mo K?'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38467
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1700.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.25
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     564
_refine_ls_number_reflns         6617
_refine_ls_R_factor_gt           0.0959
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo² + 4.5000?(Fo²) + 0.5000]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1983
_reflns_number_gt                4787
_reflns_number_total             6635
_reflns_threshold_expression     F²>2.0?(F²)
_cod_data_source_file            ja903366d_si_002.cif
_cod_data_source_block           1c-Morimoto
_cod_original_formula_sum        'C55 H59 Cl2 F6 Mn4 N7 O24 S2 '
_cod_database_code               4104700
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
3 -X,-Y,-Z
4 +X,1/2-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn(1) Mn 0.24294(9) -0.01301(3) 0.48509(9) 0.0368(2) Uani 1.00 1 d .
Mn(2) Mn 0.45029(9) 0.01197(3) 0.36254(9) 0.0368(2) Uani 1.00 1 d .
Cl(1) Cl 0.1077(4) -0.02652(15) 0.9169(3) 0.0644(13) Uani 0.50 1 d P
Cl(2) Cl 0.5507(3) -0.2500 0.0774(3) 0.0824(12) Uani 1.00 2 d S
S(1) S 0.1094(2) -0.18565(6) 0.4620(2) 0.0617(6) Uani 1.00 1 d .
F(1) F -0.2218(5) -0.16690(16) 0.6984(5) 0.080(2) Uani 0.91 1 d P
F(2) F -0.3405(9) -0.1938(3) 0.5759(10) 0.075(4) Uani 0.45 1 d P
F(3) F -0.0854(7) -0.1920(2) 0.8339(6) 0.055(2) Uani 0.55 1 d P
F(4) F -0.1658(19) -0.2500 0.8380(17) 0.088(7) Uani 0.45 2 d SP
F(5) F -0.3671(17) -0.2500 0.737(2) 0.080(6) Uani 0.45 2 d SP
F(6) F -0.2614(18) -0.2500 0.8393(13) 0.069(4) Uani 0.55 2 d SP
F(7) F -0.3484(12) -0.2500 0.6521(13) 0.070(4) Uani 0.55 2 d SP
O(1) O 0.3107(3) -0.02654(14) 0.3416(3) 0.0394(12) Uani 1.00 1 d .
O(2) O 0.4025(3) -0.04822(14) 0.6165(3) 0.0412(13) Uani 1.00 1 d .
O(3) O 0.4136(3) 0.03437(13) 0.4992(3) 0.0334(11) Uani 1.00 1 d .
O(4) O 0.0954(3) 0.02842(14) 0.3600(3) 0.0446(13) Uani 1.00 1 d .
O(5) O 0.1631(4) -0.08629(15) 0.4364(4) 0.0534(15) Uani 1.00 1 d .
O(6) O 0.0968(4) -0.05319(15) 0.5694(4) 0.0511(15) Uani 1.00 1 d .
O(7) O 0.1825(15) -0.0607(3) 0.8321(7) 0.124(4) Uani 0.50 1 d P
O(8) O 0.0232(7) 0.0066(2) 0.8549(5) 0.028(2) Uani 0.50 1 d P
O(9) O 0.0679(12) -0.0526(6) 0.9992(11) 0.118(5) Uani 0.50 1 d P
O(10) O 0.2215(11) -0.0021(5) 0.9761(13) 0.124(5) Uani 0.50 1 d P
O(11) O 0.4918(16) -0.2500 -0.0477(12) 0.213(8) Uani 1.00 2 d S
O(12) O 0.6870(9) -0.2500 0.0949(10) 0.114(4) Uani 1.00 2 d S
O(13) O 0.5047(9) -0.2913(2) 0.1001(11) 0.193(4) Uani 1.00 1 d .
O(14) O 0.306(4) 0.7500 0.284(3) 0.414(19) Uiso 1.00 2 d S
O(15) O 0.390(3) 0.7082(12) 0.353(2) 0.36(3) Uiso 0.65 1 d P
O(16) O 0.048(2) 0.8217(17) 0.143(2) 0.34(2) Uiso 0.65 1 d P
O(17) O 0.008(3) 0.7756(16) 0.130(2) 0.21(2) Uiso 0.35 1 d P
N(1) N 0.4601(5) -0.02890(19) 0.2270(4) 0.0421(16) Uani 1.00 1 d .
N(2) N 0.6274(5) -0.07247(18) 0.7570(5) 0.0462(18) Uani 1.00 1 d .
N(3) N 0.2398(4) 0.05151(18) 0.5972(4) 0.0372(15) Uani 1.00 1 d .
N(4) N 0.7715(18) 0.3373(7) 0.1207(16) 0.095(10) Uiso 0.45 1 d P
C(1) C 0.5406(6) -0.0237(2) 0.1696(6) 0.050(2) Uani 1.00 1 d .
C(2) C 0.5395(7) -0.0544(2) 0.0828(6) 0.056(2) Uani 1.00 1 d .
C(3) C 0.4528(8) -0.0915(3) 0.0545(6) 0.066(2) Uani 1.00 1 d .
C(4) C 0.3689(7) -0.0970(2) 0.1104(6) 0.056(2) Uani 1.00 1 d .
C(5) C 0.3735(6) -0.0642(2) 0.1959(5) 0.046(2) Uani 1.00 1 d .
C(6) C 0.2841(6) -0.0658(2) 0.2626(6) 0.049(2) Uani 1.00 1 d .
C(7) C 0.7407(7) -0.0769(2) 0.8397(6) 0.049(2) Uani 1.00 1 d .
C(8) C 0.7678(8) -0.1127(2) 0.9200(6) 0.061(2) Uani 1.00 1 d .
C(9) C 0.6751(8) -0.1465(2) 0.9138(6) 0.061(2) Uani 1.00 1 d .
C(10) C 0.5592(8) -0.1430(2) 0.8296(6) 0.053(2) Uani 1.00 1 d .
C(11) C 0.5359(7) -0.1047(2) 0.7516(5) 0.044(2) Uani 1.00 1 d .
C(12) C 0.4121(6) -0.0962(2) 0.6613(7) 0.058(2) Uani 1.00 1 d .
C(13) C 0.1676(6) 0.0556(2) 0.6634(6) 0.050(2) Uani 1.00 1 d .
C(14) C 0.1702(7) 0.0952(2) 0.7331(6) 0.058(2) Uani 1.00 1 d .
C(15) C 0.2505(7) 0.1326(2) 0.7330(6) 0.060(2) Uani 1.00 1 d .
C(16) C 0.3251(6) 0.1292(2) 0.6654(6) 0.048(2) Uani 1.00 1 d .
C(17) C 0.3183(6) 0.0887(2) 0.5985(5) 0.042(2) Uani 1.00 1 d .
C(18) C 0.3966(6) 0.0836(2) 0.5218(6) 0.0412(19) Uani 1.00 1 d .
C(19) C 0.0653(15) -0.2274(4) 0.5593(15) 0.046(4) Uani 0.50 1 d P
C(20) C -0.0054(15) -0.2275(5) 0.4941(15) 0.047(4) Uani 0.50 1 d P
C(21) C -0.0403(9) -0.1988(2) 0.5860(8) 0.079(3) Uani 1.00 1 d .
C(22) C -0.0170(7) -0.1490(2) 0.5844(7) 0.067(2) Uani 1.00 1 d .
C(23) C 0.0595(7) -0.1372(2) 0.5255(7) 0.058(2) Uani 1.00 1 d .
C(24) C -0.1099(8) -0.2240(2) 0.6367(8) 0.080(3) Uani 1.00 1 d .
C(25) C -0.231(2) -0.2052(6) 0.657(2) 0.051(6) Uani 0.45 1 d P
C(26) C -0.1613(15) -0.2060(4) 0.7282(13) 0.038(4) Uani 0.55 1 d P
C(27) C -0.2438(13) -0.2500 0.7352(13) 0.054(3) Uani 1.00 2 d S
C(28) C 0.1800(13) -0.250000(10) 0.6626(12) 0.123(6) Uani 1.00 2 d S
C(29) C -0.1130(11) -0.250000(10) 0.3866(12) 0.104(5) Uani 1.00 2 d S
C(30) C 0.1085(6) -0.0890(2) 0.5091(6) 0.048(2) Uani 1.00 1 d .
C(31) C 0.783(2) 0.2500 0.036(2) 0.090(11) Uiso 0.60 2 d SP
C(32) C 0.781(3) 0.3014(14) 0.081(2) 0.064(16) Uiso 0.25 1 d P
C(33) C 0.919(4) 0.3214(16) -0.015(4) 0.11(2) Uiso 0.24 1 d P
C(34) C 0.883(6) 0.328(2) 0.084(5) 0.29(5) Uiso 0.48 1 d P
H(1) H 0.5996 0.0019 0.1895 0.066 Uiso 1.00 1 c R
H(2) H 0.5970 -0.0504 0.0431 0.072 Uiso 1.00 1 c R
H(3) H 0.4517 -0.1133 -0.0045 0.082 Uiso 1.00 1 c R
H(4) H 0.3095 -0.1224 0.0915 0.070 Uiso 1.00 1 c R
H(5) H 0.2942 -0.0953 0.3032 0.061 Uiso 1.00 1 c R
H(6) H 0.2004 -0.0633 0.2113 0.061 Uiso 1.00 1 c R
H(7) H 0.1118 0.0300 0.6625 0.064 Uiso 1.00 1 c R
H(8) H 0.1185 0.0965 0.7792 0.077 Uiso 1.00 1 c R
H(9) H 0.2543 0.1603 0.7787 0.078 Uiso 1.00 1 c R
H(10) H 0.3809 0.1546 0.6650 0.060 Uiso 1.00 1 c R
H(11) H 0.4762 0.0979 0.5583 0.051 Uiso 1.00 1 c R
H(12) H 0.3556 0.0995 0.4515 0.051 Uiso 1.00 1 c R
H(13) H 0.8041 -0.0542 0.8423 0.061 Uiso 1.00 1 c R
H(14) H 0.8476 -0.1145 0.9783 0.077 Uiso 1.00 1 c R
H(15) H 0.6918 -0.1720 0.9677 0.079 Uiso 1.00 1 c R
H(16) H 0.4961 -0.1662 0.8245 0.072 Uiso 1.00 1 c R
H(17) H 0.3480 -0.1010 0.6931 0.075 Uiso 1.00 1 c R
H(18) H 0.4018 -0.1184 0.6008 0.075 Uiso 1.00 1 c R
H(19) H -0.0518 -0.1260 0.6212 0.094 Uiso 1.00 1 c R
H(20) H 0.2059 -0.2793 0.6383 0.138 Uiso 1.00 1 c R
H(21) H 0.1536 -0.2500 0.7261 0.138 Uiso 1.00 2 c R
H(22) H 0.2480 -0.2280 0.6844 0.138 Uiso 1.00 1 c R
H(23) H -0.1840 -0.2294 0.3650 0.116 Uiso 1.00 1 c R
H(24) H -0.1359 -0.2807 0.4064 0.116 Uiso 1.00 1 c R
H(25) H -0.0829 -0.2500 0.3244 0.116 Uiso 1.00 2 c R
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)
;
N N 0.006 0.003
;
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)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 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)
;
S S 0.125 0.123
;
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_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O(1) Mn(1) O(2) 95.66(17) yes . .
O(1) Mn(1) O(3) 69.03(15) yes . .
O(1) Mn(1) O(4) 84.72(17) yes . .
O(1) Mn(1) O(5) 81.13(19) yes . .
O(1) Mn(1) O(6) 136.56(15) yes . .
O(1) Mn(1) N(3) 135.41(18) yes . .
O(2) Mn(1) O(3) 74.96(14) yes . .
O(2) Mn(1) O(4) 174.38(15) yes . .
O(2) Mn(1) O(5) 87.18(15) yes . .
O(2) Mn(1) O(6) 89.20(16) yes . .
O(2) Mn(1) N(3) 94.36(16) yes . .
O(3) Mn(1) O(4) 100.03(14) yes . .
O(3) Mn(1) O(5) 143.00(18) yes . .
O(3) Mn(1) O(6) 152.09(15) yes . .
O(3) Mn(1) N(3) 71.97(17) yes . .
O(4) Mn(1) O(5) 98.42(15) yes . .
O(4) Mn(1) O(6) 94.38(16) yes . .
O(4) Mn(1) N(3) 81.53(16) yes . .
O(5) Mn(1) O(6) 55.97(19) yes . .
O(5) Mn(1) N(3) 142.8(2) yes . .
O(6) Mn(1) N(3) 86.83(18) yes . .
O(1) Mn(2) O(2) 176.92(18) yes . 3_656
O(1) Mn(2) O(3) 83.28(18) yes . .
O(1) Mn(2) O(3) 96.14(15) yes . 3_656
O(1) Mn(2) N(1) 81.3(2) yes . .
O(1) Mn(2) N(2) 102.57(19) yes . 3_656
O(2) Mn(2) O(3) 98.52(18) yes 3_656 .
O(2) Mn(2) O(3) 81.78(15) yes 3_656 3_656
O(2) Mn(2) N(1) 96.6(2) yes 3_656 .
O(2) Mn(2) N(2) 79.60(19) yes 3_656 3_656
O(3) Mn(2) O(3) 79.49(15) yes . 3_656
O(3) Mn(2) N(1) 163.1(2) yes . .
O(3) Mn(2) N(2) 100.6(2) yes . 3_656
O(3) Mn(2) N(1) 95.33(17) yes 3_656 .
O(3) Mn(2) N(2) 161.19(18) yes 3_656 3_656
N(1) Mn(2) N(2) 89.4(2) yes . 3_656
O(7) Cl(1) O(8) 113.6(5) yes . .
O(7) Cl(1) O(9) 117.8(7) yes . .
O(7) Cl(1) O(10) 91.6(8) yes . .
O(8) Cl(1) O(9) 114.1(7) yes . .
O(8) Cl(1) O(10) 108.1(6) yes . .
O(9) Cl(1) O(10) 108.7(8) yes . .
O(11) Cl(2) O(12) 103.4(9) yes . .
O(11) Cl(2) O(13) 98.9(6) yes . .
O(11) Cl(2) O(13) 98.9(6) yes . 4_545
O(12) Cl(2) O(13) 115.6(4) yes . .
O(12) Cl(2) O(13) 115.6(4) yes . 4_545
O(13) Cl(2) O(13) 119.2(8) yes . 4_545
C(19) S(1) C(23) 89.2(6) yes . .
C(20) S(1) C(23) 91.5(6) yes . .
C(25) F(1) C(26) 46.2(11) yes . .
F(6) F(4) C(27) 70.2(15) yes . .
F(6) F(5) F(7) 117(2) yes . .
F(6) F(5) C(27) 58.2(12) yes . .
F(7) F(5) C(27) 59.3(15) yes . .
F(4) F(6) F(5) 122(2) yes . .
F(4) F(6) C(27) 61.5(15) yes . .
F(5) F(6) C(27) 60.3(14) yes . .
F(5) F(7) C(27) 70.7(14) yes . .
Mn(1) O(1) Mn(2) 107.75(18) yes . .
Mn(1) O(1) C(6) 129.5(4) yes . .
Mn(2) O(1) C(6) 120.5(4) yes . .
Mn(1) O(2) Mn(2) 109.19(19) yes . 3_656
Mn(1) O(2) C(12) 129.3(3) yes . .
Mn(2) O(2) C(12) 119.6(3) yes 3_656 .
Mn(1) O(3) Mn(2) 99.90(15) yes . .
Mn(1) O(3) Mn(2) 94.07(14) yes . 3_656
Mn(1) O(3) C(18) 113.5(3) yes . .
Mn(2) O(3) Mn(2) 100.51(17) yes . 3_656
Mn(2) O(3) C(18) 123.6(4) yes . .
Mn(2) O(3) C(18) 119.9(3) yes 3_656 .
Mn(1) O(5) C(30) 96.5(3) yes . .
Mn(1) O(6) C(30) 83.4(4) yes . .
O(15) O(14) O(15) 96(2) yes . 4_565
O(17) O(16) C(33) 93(3) yes . 2_655
O(16) O(17) O(17) 162(3) yes . 4_565
Mn(2) N(1) C(1) 127.5(4) yes . .
Mn(2) N(1) C(5) 113.4(5) yes . .
C(1) N(1) C(5) 119.1(6) yes . .
Mn(2) N(2) C(7) 129.5(4) yes 3_656 .
Mn(2) N(2) C(11) 110.2(4) yes 3_656 .
C(7) N(2) C(11) 119.5(5) yes . .
Mn(1) N(3) C(13) 125.3(4) yes . .
Mn(1) N(3) C(17) 117.3(4) yes . .
C(13) N(3) C(17) 117.4(5) yes . .
C(32) N(4) C(34) 60(3) yes . .
N(1) C(1) C(2) 121.5(6) yes . .
C(1) C(2) C(3) 118.6(8) yes . .
C(2) C(3) C(4) 120.9(7) yes . .
C(3) C(4) C(5) 117.7(7) yes . .
N(1) C(5) C(4) 122.1(7) yes . .
N(1) C(5) C(6) 115.0(6) yes . .
C(4) C(5) C(6) 122.9(6) yes . .
O(1) C(6) C(5) 109.3(5) yes . .
N(2) C(7) C(8) 122.7(7) yes . .
C(7) C(8) C(9) 118.2(6) yes . .
C(8) C(9) C(10) 120.2(7) yes . .
C(9) C(10) C(11) 119.0(7) yes . .
N(2) C(11) C(10) 120.4(6) yes . .
N(2) C(11) C(12) 116.2(5) yes . .
C(10) C(11) C(12) 123.4(6) yes . .
O(2) C(12) C(11) 111.7(5) yes . .
N(3) C(13) C(14) 123.7(6) yes . .
C(13) C(14) C(15) 117.9(8) yes . .
C(14) C(15) C(16) 119.2(7) yes . .
C(15) C(16) C(17) 120.0(6) yes . .
N(3) C(17) C(16) 121.8(7) yes . .
N(3) C(17) C(18) 116.2(5) yes . .
C(16) C(17) C(18) 122.0(6) yes . .
O(3) C(18) C(17) 111.3(5) yes . .
S(1) C(19) C(19) 128.5(16) yes . 4_545
S(1) C(19) C(20) 77.2(16) yes . .
S(1) C(19) C(20) 111.6(12) yes . 4_545
S(1) C(19) C(21) 102.5(8) yes . .
S(1) C(19) C(28) 115.9(11) yes . .
C(19) C(19) C(20) 89.8(15) yes 4_545 .
C(19) C(19) C(21) 120.5(16) yes 4_545 .
C(19) C(19) C(28) 67.1(9) yes 4_545 .
C(20) C(19) C(20) 53.4(12) yes . 4_545
C(20) C(19) C(21) 71.9(16) yes . .
C(20) C(19) C(28) 156.8(16) yes . .
C(20) C(19) C(21) 102.9(12) yes 4_545 .
C(20) C(19) C(28) 103.5(9) yes 4_545 .
C(21) C(19) C(28) 119.8(14) yes . .
S(1) C(20) C(19) 74.2(15) yes . .
S(1) C(20) C(19) 109.6(11) yes . 4_545
S(1) C(20) C(20) 128.0(16) yes . 4_545
S(1) C(20) C(21) 101.9(8) yes . .
S(1) C(20) C(29) 116.7(12) yes . .
C(19) C(20) C(19) 53.8(12) yes . 4_545
C(19) C(20) C(20) 90.2(15) yes . 4_545
C(19) C(20) C(21) 73.5(17) yes . .
C(19) C(20) C(29) 157.0(16) yes . .
C(19) C(20) C(21) 104.3(13) yes 4_545 .
C(19) C(20) C(29) 103.4(10) yes 4_545 .
C(20) C(20) C(21) 120.9(17) yes 4_545 .
C(20) C(20) C(29) 67.0(9) yes 4_545 .
C(21) C(20) C(29) 120.2(12) yes . .
C(19) C(21) C(22) 109.5(9) yes . .
C(19) C(21) C(24) 116.4(8) yes . .
C(20) C(21) C(22) 113.5(10) yes . .
C(20) C(21) C(24) 114.2(8) yes . .
C(22) C(21) C(24) 130.8(9) yes . .
C(21) C(22) C(23) 113.8(8) yes . .
S(1) C(23) C(22) 115.0(5) yes . .
S(1) C(23) C(30) 115.9(6) yes . .
C(22) C(23) C(30) 129.1(7) yes . .
C(21) C(24) C(24) 121.0(9) yes . 4_545
C(21) C(24) C(25) 125.6(9) yes . .
C(21) C(24) C(26) 127.2(8) yes . .
C(24) C(24) C(25) 109.5(10) yes 4_545 .
C(24) C(24) C(26) 109.1(9) yes 4_545 .
F(1) C(25) F(2) 91.9(13) yes . .
F(1) C(25) C(24) 115.1(16) yes . .
F(1) C(25) C(26) 72.3(15) yes . .
F(1) C(25) C(27) 117(2) yes . .
F(2) C(25) C(24) 126.5(19) yes . .
F(2) C(25) C(26) 162(2) yes . .
F(2) C(25) C(27) 112.4(16) yes . .
C(24) C(25) C(26) 69.8(18) yes . .
C(24) C(25) C(27) 96.1(11) yes . .
C(26) C(25) C(27) 69.3(16) yes . .
F(1) C(26) F(3) 98.0(9) yes . .
F(1) C(26) C(24) 111.6(11) yes . .
F(1) C(26) C(25) 61.5(13) yes . .
F(1) C(26) C(27) 114.3(12) yes . .
F(3) C(26) C(24) 122.4(12) yes . .
F(3) C(26) C(25) 158.7(19) yes . .
F(3) C(26) C(27) 111.5(12) yes . .
C(24) C(26) C(25) 74.0(19) yes . .
C(24) C(26) C(27) 99.9(10) yes . .
C(25) C(26) C(27) 75.5(16) yes . .
F(4) C(27) F(5) 110(2) yes . .
F(4) C(27) F(6) 48.3(14) yes . .
F(4) C(27) F(7) 160(2) yes . .
F(4) C(27) C(25) 115.1(11) yes . .
F(4) C(27) C(25) 115.1(11) yes . 4_545
F(4) C(27) C(26) 80.3(10) yes . .
F(4) C(27) C(26) 80.3(10) yes . 4_545
F(5) C(27) F(6) 61.5(15) yes . .
F(5) C(27) F(7) 50.0(14) yes . .
F(5) C(27) C(25) 107.7(11) yes . .
F(5) C(27) C(25) 107.7(11) yes . 4_545
F(5) C(27) C(26) 128.3(7) yes . .
F(5) C(27) C(26) 128.3(7) yes . 4_545
F(6) C(27) F(7) 111.6(16) yes . .
F(6) C(27) C(25) 129.6(9) yes . .
F(6) C(27) C(25) 129.6(9) yes . 4_545
F(6) C(27) C(26) 109.5(9) yes . .
F(6) C(27) C(26) 109.5(9) yes . 4_545
F(7) C(27) C(25) 76.4(10) yes . .
F(7) C(27) C(25) 76.4(10) yes . 4_545
F(7) C(27) C(26) 111.3(9) yes . .
F(7) C(27) C(26) 111.3(9) yes . 4_545
C(25) C(27) C(25) 100.7(15) yes . 4_545
C(25) C(27) C(26) 113.0(15) yes . 4_545
C(25) C(27) C(26) 113.0(15) yes 4_545 .
C(26) C(27) C(26) 103.3(12) yes . 4_545
C(19) C(28) C(19) 45.9(7) yes . 4_545
C(20) C(29) C(20) 46.0(8) yes . 4_545
O(5) C(30) O(6) 123.2(6) yes . .
O(5) C(30) C(23) 116.7(6) yes . .
O(6) C(30) C(23) 120.1(7) yes . .
C(32) C(31) C(32) 137(2) yes . 4_555
N(4) C(32) C(31) 172(3) yes . .
N(4) C(32) C(34) 74(3) yes . .
C(31) C(32) C(34) 114(4) yes . .
O(16) C(33) C(34) 171(4) yes 2_645 .
N(4) C(34) C(32) 46(3) yes . .
N(4) C(34) C(33) 143(4) yes . .
C(32) C(34) C(33) 113(4) yes . .
N(1) C(1) H(1) 119.2 no . .
C(2) C(1) H(1) 119.2) no . .
C(1) C(2) H(2) 120.7 no . .
C(3) C(2) H(2) 120.7 no . .
C(2) C(3) H(3) 119.6 no . .
C(4) C(3) H(3) 119.6 no . .
C(3) C(4) H(4) 121.1 no . .
C(5) C(4) H(4) 121.1 no . .
O(1) C(6) H(5) 109.5 no . .
O(1) C(6) H(6) 109.5 no . .
C(5) C(6) H(5) 109.5 no . .
C(5) C(6) H(6) 109.5 no . .
H(5) C(6) H(6) 109.5 no . .
N(2) C(7) H(13) 118.7 no . .
C(8) C(7) H(13) 118.7 no . .
C(7) C(8) H(14) 120.9 no . .
C(9) C(8) H(14) 120.9 no . .
C(8) C(9) H(15) 119.9 no . .
C(10) C(9) H(15) 119.9 no . .
C(9) C(10) H(16) 120.5 no . .
C(11) C(10) H(16) 120.5 no . .
O(2) C(12) H(17) 108.9 no . .
O(2) C(12) H(18) 108.9 no . .
C(11) C(12) H(17) 108.9 no . .
C(11) C(12) H(18) 108.9 no . .
H(17) C(12) H(18) 109.5 no . .
N(3) C(13) H(7) 118.1 no . .
C(14) C(13) H(7) 118.1 no . .
C(13) C(14) H(8) 121.0 no . .
C(15) C(14) H(8) 121.1 no . .
C(14) C(15) H(9) 120.4 no . .
C(16) C(15) H(9) 120.4 no . .
C(15) C(16) H(10) 120.0 no . .
C(17) C(16) H(10) 120.0 no . .
O(3) C(18) H(11) 109.0 no . .
O(3) C(18) H(12) 109.0 no . .
C(17) C(18) H(11) 109.0 no . .
C(17) C(18) H(12) 109.0 no . .
H(11) C(18) H(12) 109.5 no . .
C(21) C(22) H(19) 123.1 no . .
C(23) C(22) H(19) 123.1 no . .
C(19) C(28) H(20) 109.5 no . .
C(19) C(28) H(20) 70.4 no . 4_545
C(19) C(28) H(21) 105.6 no . .
C(19) C(28) H(22) 109.5 no . .
C(19) C(28) H(22) 146.7 no . 4_545
C(19) C(28) H(20) 70.4 no 4_545 .
C(19) C(28) H(20) 109.5 no 4_545 4_545
C(19) C(28) H(21) 105.6 no 4_545 .
C(19) C(28) H(22) 146.7 no 4_545 .
C(19) C(28) H(22) 109.5 no 4_545 4_545
H(20) C(28) H(20) 118.0 no . 4_545
H(20) C(28) H(21) 119.5 no . .
H(20) C(28) H(22) 109.5 no . .
H(20) C(28) H(21) 119.5 no 4_545 .
H(20) C(28) H(22) 109.5 no 4_545 4_545
H(21) C(28) H(22) 102.9 no . .
H(21) C(28) H(22) 102.9 no . 4_545
H(22) C(28) H(22) 80.2 no . 4_545
C(20) C(29) H(23) 109.5 no . .
C(20) C(29) H(23) 143.6 no . 4_545
C(20) C(29) H(24) 109.5 no . .
C(20) C(29) H(24) 68.3 no . 4_545
C(20) C(29) H(25) 107.3 no . .
C(20) C(29) H(23) 143.6 no 4_545 .
C(20) C(29) H(23) 109.5 no 4_545 4_545
C(20) C(29) H(24) 68.3 no 4_545 .
C(20) C(29) H(24) 109.5 no 4_545 4_545
C(20) C(29) H(25) 107.3 no 4_545 .
H(23) C(29) H(23) 74.1 no . 4_545
H(23) C(29) H(24) 109.5 no . .
H(23) C(29) H(25) 106.1 no . .
H(23) C(29) H(24) 109.5 no 4_545 4_545
H(23) C(29) H(25) 106.1 no 4_545 .
H(24) C(29) H(24) 128.1 no . 4_545
H(24) C(29) H(25) 114.8 no . .
H(24) C(29) H(25) 114.8 no 4_545 .
C(28) H(20) H(22) 70.2 no . 4_545
C(28) H(22) H(20) 70.2 no . 4_545
C(29) H(23) H(24) 69.3 no . 4_545
C(29) H(24) H(23) 69.3 no . 4_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Mn(1) O(1) 2.204(5) yes .
Mn(1) O(2) 2.213(3) yes .
Mn(1) O(3) 2.301(4) yes .
Mn(1) O(4) 2.187(3) yes .
Mn(1) O(5) 2.230(4) yes .
Mn(1) O(6) 2.509(5) yes .
Mn(1) N(3) 2.281(5) yes .
Mn(2) O(1) 1.857(4) yes .
Mn(2) O(2) 1.894(4) yes 3_656
Mn(2) O(3) 1.984(4) yes .
Mn(2) O(3) 2.280(3) yes 3_656
Mn(2) N(1) 2.068(6) yes .
Mn(2) N(2) 2.220(5) yes 3_656
Cl(1) O(7) 1.830(15) yes .
Cl(1) O(8) 1.365(7) yes .
Cl(1) O(9) 1.446(17) yes .
Cl(1) O(10) 1.424(12) yes .
Cl(2) O(11) 1.469(14) yes .
Cl(2) O(12) 1.488(12) yes .
Cl(2) O(13) 1.332(9) yes .
Cl(2) O(13) 1.332(9) yes 4_545
S(1) C(19) 1.865(18) yes .
S(1) C(20) 1.890(18) yes .
S(1) C(23) 1.752(8) yes .
F(1) C(25) 1.173(19) yes .
F(1) C(26) 1.272(14) yes .
F(2) C(25) 1.35(2) yes .
F(3) C(26) 1.360(15) yes .
F(4) F(6) 1.09(3) yes .
F(4) C(27) 1.28(2) yes .
F(5) F(6) 1.42(2) yes .
F(5) F(7) 1.14(3) yes .
F(5) C(27) 1.41(2) yes .
F(6) C(27) 1.38(2) yes .
F(7) C(27) 1.281(17) yes .
O(1) C(6) 1.431(8) yes .
O(2) C(12) 1.435(8) yes .
O(3) C(18) 1.423(6) yes .
O(5) C(30) 1.262(11) yes .
O(6) C(30) 1.281(8) yes .
O(14) O(15) 1.56(3) yes .
O(14) O(15) 1.56(4) yes 4_565
O(16) O(17) 1.35(6) yes .
O(17) O(17) 1.43(6) yes 4_565
N(1) C(1) 1.347(10) yes .
N(1) C(5) 1.351(8) yes .
N(2) C(7) 1.352(8) yes .
N(2) C(11) 1.358(9) yes .
N(3) C(13) 1.351(10) yes .
N(3) C(17) 1.363(8) yes .
N(4) C(32) 1.14(4) yes .
N(4) C(34) 1.51(8) yes .
C(1) C(2) 1.374(11) yes .
C(2) C(3) 1.386(11) yes .
C(3) C(4) 1.366(13) yes .
C(4) C(5) 1.388(10) yes .
C(5) C(6) 1.515(11) yes .
C(7) C(8) 1.370(10) yes .
C(8) C(9) 1.394(12) yes .
C(9) C(10) 1.378(10) yes .
C(10) C(11) 1.404(9) yes .
C(11) C(12) 1.490(9) yes .
C(13) C(14) 1.397(10) yes .
C(14) C(15) 1.384(10) yes .
C(15) C(16) 1.386(13) yes .
C(16) C(17) 1.386(9) yes .
C(17) C(18) 1.518(11) yes .
C(19) C(19) 1.259(19) yes 4_545
C(19) C(20) 0.93(2) yes .
C(19) C(20) 1.56(2) yes 4_545
C(19) C(21) 1.57(2) yes .
C(19) C(28) 1.614(18) yes .
C(20) C(20) 1.25(2) yes 4_545
C(20) C(21) 1.55(2) yes .
C(20) C(29) 1.600(18) yes .
C(21) C(22) 1.411(9) yes .
C(21) C(24) 1.361(15) yes .
C(22) C(23) 1.354(14) yes .
C(23) C(30) 1.492(9) yes .
C(24) C(24) 1.446(9) yes 4_545
C(24) C(25) 1.57(2) yes .
C(24) C(26) 1.53(2) yes .
C(25) C(26) 0.96(2) yes .
C(25) C(27) 1.62(2) yes .
C(26) C(27) 1.562(18) yes .
C(31) C(32) 1.54(4) yes .
C(31) C(32) 1.54(4) yes 4_555
C(32) C(34) 1.36(8) yes .
C(33) C(34) 1.43(10) yes .
C(1) H(1) 0.950 no .
C(2) H(2) 0.950 no .
C(3) H(3) 0.950 no .
C(4) H(4) 0.950 no .
C(6) H(5) 0.950 no .
C(6) H(6) 0.950 no .
C(7) H(13) 0.950 no .
C(8) H(14) 0.950 no .
C(9) H(15) 0.950 no .
C(10) H(16) 0.950 no .
C(12) H(17) 0.950 no .
C(12) H(18) 0.950 no .
C(13) H(7) 0.950 no .
C(14) H(8) 0.950 no .
C(15) H(9) 0.950 no .
C(16) H(10) 0.950 no .
C(18) H(11) 0.950 no .
C(18) H(12) 0.950 no .
C(22) H(19) 0.950 no .
C(28) H(20) 0.950 no .
C(28) H(20) 0.950 no 4_545
C(28) H(21) 0.935 no .
C(28) H(22) 0.950 no .
C(28) H(22) 0.950 no 4_545
C(29) H(23) 0.950 no .
C(29) H(23) 0.950 no 4_545
C(29) H(24) 0.950 no .
C(29) H(24) 0.950 no 4_545
C(29) H(25) 0.946 no .
H(20) H(22) 0.642 no 4_545
H(23) H(24) 0.672 no 4_545
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Cl(1) O(4) 3.432(5) 3_556
Cl(1) O(9) 3.366(17) 3_557
Cl(2) C(31) 3.57(2) 2_645
F(1) N(2) 3.350(8) 1_455
F(1) C(7) 3.172(9) 1_455
F(1) C(8) 3.180(10) 1_455
F(1) C(9) 3.319(12) 1_455
F(1) C(10) 3.474(12) 1_455
F(1) C(11) 3.500(10) 1_455
F(2) O(15) 3.38(3) 4_455
F(2) C(16) 3.554(14) 3_556
F(2) C(18) 3.280(10) 3_556
F(3) O(17) 3.59(3) 1_546
F(3) N(4) 3.51(2) 2_646
F(3) C(8) 3.163(12) 1_455
F(3) C(9) 3.440(13) 1_455
F(3) C(32) 3.26(3) 2_646
F(3) C(33) 2.42(4) 2_646
F(3) C(34) 2.24(6) 2_646
F(4) O(17) 3.57(3) 1_546
F(4) O(17) 3.57(3) 4_556
F(4) C(33) 3.53(4) 2_646
F(4) C(33) 3.53(4) 3_656
F(5) O(11) 3.56(3) 1_456
F(5) C(9) 3.558(18) 1_455
F(5) C(9) 3.558(18) 4_445
F(5) C(10) 3.400(16) 1_455
F(5) C(10) 3.400(16) 4_445
F(6) O(11) 3.54(2) 1_456
F(6) O(12) 3.42(2) 1_456
F(6) C(9) 3.182(12) 1_455
F(6) C(9) 3.182(12) 4_445
F(6) C(10) 3.586(13) 1_455
F(6) C(10) 3.586(13) 4_445
O(4) Cl(1) 3.432(5) 3_556
O(4) O(6) 2.705(7) 3_556
O(4) O(7) 3.368(13) 3_556
O(4) O(8) 2.730(7) 3_556
O(4) C(22) 3.599(8) 3_556
O(6) O(4) 2.705(7) 3_556
O(6) O(7) 3.082(10) .
O(6) C(13) 3.390(7) 3_556
O(7) O(4) 3.368(13) 3_556
O(7) O(6) 3.082(10) .
O(7) N(4) 2.91(2) 2_646
O(7) C(3) 3.469(13) 1_556
O(7) C(4) 3.536(11) 1_556
O(7) C(34) 3.43(6) 2_646
O(8) O(4) 2.730(7) 3_556
O(8) O(9) 2.699(18) 3_557
O(8) C(13) 3.589(11) .
O(8) C(14) 3.590(11) .
O(9) Cl(1) 3.366(17) 3_557
O(9) O(8) 2.699(18) 3_557
O(9) O(9) 3.31(2) 3_557
O(9) C(4) 3.451(15) 1_556
O(9) C(5) 3.515(13) 1_556
O(9) C(6) 3.379(13) 1_556
O(9) C(33) 3.51(4) 2_646
O(9) C(34) 3.58(6) 2_646
O(10) N(1) 3.448(13) 1_556
O(10) C(2) 3.425(17) 3_656
O(10) C(3) 3.507(15) 1_556
O(10) C(4) 3.266(15) 1_556
O(10) C(5) 3.198(15) 1_556
O(10) C(7) 3.096(17) 3_657
O(10) C(8) 3.431(16) 3_657
O(11) F(5) 3.56(3) 1_654
O(11) F(6) 3.54(2) 1_654
O(11) C(10) 3.546(12) 1_554
O(11) C(10) 3.546(12) 4_544
O(11) C(31) 3.17(3) 2_645
O(11) C(32) 3.31(4) 2_645
O(11) C(32) 3.31(4) 3_655
O(12) F(6) 3.42(2) 1_654
O(12) O(17) 3.59(3) 1_645
O(12) O(17) 3.59(3) 4_655
O(12) C(29) 3.565(16) 1_655
O(13) C(3) 3.328(11) 4_545
O(13) C(4) 3.491(11) 4_545
O(13) C(15) 3.548(11) 2_646
O(13) C(31) 3.33(2) 2_645
O(13) C(32) 3.27(3) 3_655
O(14) O(16) 3.49(4) .
O(14) O(16) 3.49(4) 4_565
O(14) O(17) 3.35(5) .
O(14) O(17) 3.35(5) 4_565
O(15) F(2) 3.38(3) 4_655
O(16) O(14) 3.49(4) .
O(16) C(33) 1.77(7) 2_655
O(16) C(34) 3.18(8) 2_655
O(17) F(3) 3.59(3) 1_564
O(17) F(4) 3.57(3) 1_564
O(17) O(12) 3.59(3) 1_465
O(17) O(14) 3.35(5) .
O(17) C(33) 2.28(7) 2_655
O(17) C(33) 3.30(6) 3_665
N(1) O(10) 3.448(13) 1_554
N(2) F(1) 3.350(8) 1_655
N(4) F(3) 3.51(2) 2_656
N(4) O(7) 2.91(2) 2_656
N(4) C(3) 3.37(2) 2_655
N(4) C(4) 3.32(2) 2_655
N(4) C(28) 3.53(2) 2_656
C(2) O(10) 3.425(17) 3_656
C(3) O(7) 3.469(13) 1_554
C(3) O(10) 3.507(15) 1_554
C(3) O(13) 3.328(11) 4_545
C(3) N(4) 3.37(2) 2_645
C(4) O(7) 3.536(11) 1_554
C(4) O(9) 3.451(15) 1_554
C(4) O(10) 3.266(15) 1_554
C(4) O(13) 3.491(11) 4_545
C(4) N(4) 3.32(2) 2_645
C(5) O(9) 3.515(13) 1_554
C(5) O(10) 3.198(15) 1_554
C(6) O(9) 3.379(13) 1_554
C(7) F(1) 3.172(9) 1_655
C(7) O(10) 3.096(17) 3_657
C(8) F(1) 3.180(10) 1_655
C(8) F(3) 3.163(12) 1_655
C(8) O(10) 3.431(16) 3_657
C(9) F(1) 3.319(12) 1_655
C(9) F(3) 3.440(13) 1_655
C(9) F(5) 3.558(18) 1_655
C(9) F(6) 3.182(12) 1_655
C(10) F(1) 3.474(12) 1_655
C(10) F(5) 3.400(16) 1_655
C(10) F(6) 3.586(13) 1_655
C(10) O(11) 3.546(12) 1_556
C(11) F(1) 3.500(10) 1_655
C(13) O(6) 3.390(7) 3_556
C(13) O(8) 3.589(11) .
C(13) C(30) 3.275(8) 3_556
C(14) O(8) 3.590(11) .
C(14) C(23) 3.579(9) 3_556
C(14) C(30) 3.555(9) 3_556
C(15) O(13) 3.548(11) 2_656
C(16) F(2) 3.554(14) 3_556
C(18) F(2) 3.280(10) 3_556
C(22) O(4) 3.599(8) 3_556
C(23) C(14) 3.579(9) 3_556
C(26) C(34) 3.36(6) 2_646
C(28) N(4) 3.53(2) 2_646
C(28) N(4) 3.53(2) 3_656
C(28) C(32) 3.39(3) 2_646
C(28) C(32) 3.39(3) 3_656
C(29) O(12) 3.565(16) 1_455
C(30) C(13) 3.275(8) 3_556
C(30) C(14) 3.555(9) 3_556
C(31) Cl(2) 3.57(2) 2_655
C(31) O(11) 3.17(3) 2_655
C(31) O(13) 3.33(2) 2_655
C(31) O(13) 3.33(2) 3_655
C(32) F(3) 3.26(3) 2_656
C(32) O(11) 3.31(4) 2_655
C(32) O(13) 3.27(3) 3_655
C(32) C(28) 3.39(3) 2_656
C(33) F(3) 2.42(4) 2_656
C(33) F(4) 3.53(4) 2_656
C(33) O(9) 3.51(4) 2_656
C(33) O(16) 1.77(7) 2_645
C(33) O(17) 2.28(7) 2_645
C(33) O(17) 3.30(6) 3_665
C(34) F(3) 2.24(6) 2_656
C(34) O(7) 3.43(6) 2_656
C(34) O(9) 3.58(6) 2_656
C(34) O(16) 3.18(8) 2_645
C(34) C(26) 3.36(6) 2_656
Cl(1) H(6) 3.597(8) 1_556
Cl(1) H(7) 3.548(9) .
Cl(1) H(13) 3.342(8) 1_455
Cl(2) H(9) 3.411 2_646
Cl(2) H(9) 3.411 3_656
Cl(2) H(15) 3.261 1_554
Cl(2) H(15) 3.261 4_544
F(1) H(12) 2.714(7) 3_556
F(1) H(13) 3.573(8) 1_455
F(2) H(10) 3.073(14) 3_556
F(2) H(11) 3.246(10) 3_556
F(2) H(12) 2.642(10) 3_556
F(3) H(14) 3.064(11) 1_455
F(3) H(15) 3.515(14) 1_455
F(4) H(15) 3.42(2) 1_455
F(4) H(15) 3.42(2) 4_445
F(5) H(15) 3.48(2) 1_455
F(5) H(15) 3.48(2) 4_445
F(5) H(16) 3.19(2) 1_455
F(5) H(16) 3.19(2) 4_445
F(6) H(15) 2.850(15) 1_455
F(6) H(15) 2.850(15) 4_445
F(6) H(16) 3.567(17) 1_455
F(6) H(16) 3.567(17) 4_445
O(4) H(7) 2.795 3_556
O(4) H(19) 2.783 3_556
O(5) H(7) 3.332 3_556
O(5) H(8) 3.416 3_556
O(6) H(7) 3.115 3_556
O(7) H(1) 3.053(17) 3_656
O(7) H(3) 3.375(15) 1_556
O(7) H(4) 3.504(11) 1_556
O(7) H(7) 3.210(11) .
O(7) H(17) 3.161(18) .
O(7) H(19) 3.537(13) .
O(8) H(6) 2.862(10) 3_556
O(8) H(7) 2.967(11) .
O(8) H(8) 3.002(10) .
O(8) H(13) 2.968(11) 1_455
O(9) H(4) 3.237(16) 1_556
O(9) H(6) 2.571(14) 1_556
O(9) H(13) 2.969(13) 1_455
O(9) H(13) 3.588(16) 3_657
O(9) H(14) 2.977(17) 1_455
O(10) H(1) 3.350(19) 3_656
O(10) H(2) 2.603(17) 3_656
O(10) H(6) 3.464(18) 1_556
O(10) H(8) 3.596(16) .
O(10) H(13) 2.844(18) 3_657
O(10) H(14) 3.429(16) 3_657
O(11) H(15) 3.101 1_554
O(11) H(15) 3.101 4_544
O(11) H(16) 2.833 1_554
O(11) H(16) 2.833 4_544
O(11) H(22) 3.587 1_554
O(11) H(22) 3.587 4_544
O(12) H(9) 2.902 2_646
O(12) H(9) 2.902 3_656
O(12) H(15) 2.698 1_554
O(12) H(15) 2.698 4_544
O(12) H(23) 3.226 1_655
O(12) H(23) 3.226 4_645
O(12) H(25) 3.146 1_655
O(13) H(3) 2.926 4_545
O(13) H(4) 3.245 4_545
O(13) H(9) 2.961 2_646
O(13) H(10) 3.148 2_646
O(13) H(15) 3.265 4_544
O(13) H(16) 3.596(16) 4_544
O(15) H(5) 3.31(3) 4_555
O(15) H(10) 3.08(3) 2_656
O(15) H(11) 3.44(3) 2_656
O(16) H(8) 3.30(4) 3_566
O(16) H(14) 3.06(3) 1_464
O(17) H(25) 3.016 1_565
N(3) H(19) 3.505(8) 3_556
N(4) H(3) 2.81(2) 2_655
N(4) H(4) 2.72(2) 2_655
N(4) H(16) 3.34(2) 2_656
N(4) H(17) 3.51(2) 2_656
N(4) H(20) 3.338 3_656
N(4) H(21) 3.025 2_656
N(4) H(22) 3.097 2_656
C(1) H(2) 3.298 3_655
C(2) H(1) 3.531(9) 3_655
C(2) H(2) 3.423 3_655
C(7) H(2) 3.525(12) 1_556
C(8) H(2) 3.338 1_556
C(8) H(8) 3.548(11) 3_657
C(9) H(2) 3.390 1_556
C(9) H(3) 3.176 1_556
C(10) H(3) 2.855 1_556
C(11) H(3) 3.486 1_556
C(15) H(23) 2.946 3_556
C(15) H(24) 2.996 2_556
C(16) H(23) 3.174 3_556
C(16) H(24) 3.224 2_556
C(17) H(19) 3.475 3_556
C(25) H(12) 3.343(18) 3_556
C(29) H(9) 3.283 2_546
C(29) H(9) 3.283 3_556
C(30) H(7) 3.143 3_556
C(31) H(21) 2.800 2_656
C(32) H(3) 3.44(3) 2_655
C(32) H(4) 2.94(3) 2_655
C(32) H(20) 3.501 3_656
C(32) H(21) 2.673 2_656
C(32) H(22) 3.157 2_656
C(33) H(4) 2.90(4) 2_655
C(33) H(14) 3.10(5) 2_756
C(34) H(4) 2.86(5) 2_655
C(34) H(21) 3.339 2_656
H(1) O(7) 3.053(17) 3_656
H(1) O(10) 3.350(19) 3_656
H(1) C(2) 3.531(9) 3_655
H(1) H(2) 3.283 3_655
H(2) O(10) 2.603(17) 3_656
H(2) C(1) 3.298 3_655
H(2) C(2) 3.423 3_655
H(2) C(7) 3.525(12) 1_554
H(2) C(8) 3.338 1_554
H(2) C(9) 3.390 1_554
H(2) H(1) 3.283 3_655
H(2) H(2) 3.502(10) 3_655
H(3) O(7) 3.375(15) 1_554
H(3) O(13) 2.926 4_545
H(3) N(4) 2.81(2) 2_645
H(3) C(9) 3.176 1_554
H(3) C(10) 2.855 1_554
H(3) C(11) 3.486 1_554
H(3) C(32) 3.44(3) 2_645
H(3) H(15) 3.297 1_554
H(3) H(16) 2.769 1_554
H(3) H(17) 3.555(11) 1_554
H(4) O(7) 3.504(11) 1_554
H(4) O(9) 3.237(16) 1_554
H(4) O(13) 3.245 4_545
H(4) N(4) 2.72(2) 2_645
H(4) C(32) 2.94(3) 2_645
H(4) C(33) 2.90(4) 2_645
H(4) C(34) 2.86(5) 2_645
H(5) O(15) 3.31(3) 4_555
H(6) Cl(1) 3.597(8) 1_554
H(6) O(8) 2.862(10) 3_556
H(6) O(9) 2.571(14) 1_554
H(6) O(10) 3.464(18) 1_554
H(7) Cl(1) 3.548(9) .
H(7) O(4) 2.795 3_556
H(7) O(5) 3.332 3_556
H(7) O(6) 3.115 3_556
H(7) O(7) 3.210(11) .
H(7) O(8) 2.967(11) .
H(7) C(30) 3.143 3_556
H(8) O(5) 3.416 3_556
H(8) O(8) 3.002(10) .
H(8) O(10) 3.596(16) .
H(8) O(16) 3.30(4) 3_566
H(8) C(8) 3.548(11) 3_657
H(8) H(14) 2.951 3_657
H(9) Cl(2) 3.411 2_656
H(9) O(12) 2.902 2_656
H(9) O(13) 2.961 2_656
H(9) C(29) 3.283 2_556
H(9) H(15) 3.019 3_657
H(9) H(23) 3.502 2_556
H(9) H(23) 2.561 3_556
H(9) H(24) 2.774 2_556
H(9) H(25) 3.156 2_556
H(10) F(2) 3.073(14) 3_556
H(10) O(13) 3.148 2_656
H(10) O(15) 3.08(3) 2_646
H(10) H(23) 2.986 3_556
H(10) H(24) 3.177 2_556
H(11) F(2) 3.246(10) 3_556
H(11) O(15) 3.44(3) 2_646
H(12) F(1) 2.714(7) 3_556
H(12) F(2) 2.642(10) 3_556
H(12) C(25) 3.343(18) 3_556
H(12) H(19) 3.337 3_556
H(13) Cl(1) 3.342(8) 1_655
H(13) F(1) 3.573(8) 1_655
H(13) O(8) 2.968(11) 1_655
H(13) O(9) 2.969(13) 1_655
H(13) O(9) 3.588(16) 3_657
H(13) O(10) 2.844(18) 3_657
H(14) F(3) 3.064(11) 1_655
H(14) O(9) 2.977(17) 1_655
H(14) O(10) 3.429(16) 3_657
H(14) O(16) 3.06(3) 1_646
H(14) C(33) 3.10(5) 2_746
H(14) H(8) 2.951 3_657
H(15) Cl(2) 3.261 1_556
H(15) F(3) 3.515(14) 1_655
H(15) F(4) 3.42(2) 1_655
H(15) F(5) 3.48(2) 1_655
H(15) F(6) 2.850(15) 1_655
H(15) O(11) 3.101 1_556
H(15) O(12) 2.698 1_556
H(15) O(13) 3.265 4_546
H(15) H(3) 3.297 1_556
H(15) H(9) 3.019 3_657
H(16) F(5) 3.19(2) 1_655
H(16) F(6) 3.567(17) 1_655
H(16) O(11) 2.833 1_556
H(16) O(13) 3.596(16) 4_546
H(16) N(4) 3.34(2) 2_646
H(16) H(3) 2.769 1_556
H(17) O(7) 3.161(18) .
H(17) N(4) 3.51(2) 2_646
H(17) H(3) 3.555(11) 1_556
H(19) O(4) 2.783 3_556
H(19) O(7) 3.537(13) .
H(19) N(3) 3.505(8) 3_556
H(19) C(17) 3.475 3_556
H(19) H(12) 3.337 3_556
H(20) N(4) 3.338 3_656
H(20) C(32) 3.501 3_656
H(21) N(4) 3.025 2_646
H(21) N(4) 3.025 3_656
H(21) C(31) 2.800 2_646
H(21) C(32) 2.673 2_646
H(21) C(32) 2.673 3_656
H(21) C(34) 3.339 2_646
H(21) C(34) 3.339 3_656
H(22) O(11) 3.587 1_556
H(22) N(4) 3.097 2_646
H(22) C(32) 3.157 2_646
H(23) O(12) 3.226 1_455
H(23) C(15) 2.946 3_556
H(23) C(16) 3.174 3_556
H(23) H(9) 3.502 2_546
H(23) H(9) 2.561 3_556
H(23) H(10) 2.986 3_556
H(24) C(15) 2.996 2_546
H(24) C(16) 3.224 2_546
H(24) H(9) 2.774 2_546
H(24) H(10) 3.177 2_546
H(25) O(12) 3.146 1_455
H(25) O(17) 3.016 1_545
H(25) O(17) 3.016 4_555
H(25) H(9) 3.156 2_546
H(25) H(9) 3.156 3_556
