#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/43/1504398.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_1504398
loop_
_publ_author_name
'Moro, F.'
'Corradini, V.'
'Evangelisti, M.'
'De Renzi, V.'
'Biagi, R.'
'del Pennino, U.'
'Milios, C. J.'
'Jones, L. F.'
'Brechin, E. K.'
_publ_section_title
;
 Grafting derivatives of Mn6 single-molecule magnets with high anisotropy
 energy barrier on Au111 surface.
;
_journal_issue                   32
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              9729
_journal_page_last               9735
_journal_paper_doi               10.1021/jp802195x
_journal_volume                  112
_journal_year                    2008
_chemical_formula_moiety         'C32 H27 Cl3 Mn3 N3 O12 S1'
_chemical_formula_sum            'C32 H27 Cl3 Mn3 N3 O12 S'
_chemical_formula_weight         948.79
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-02-25
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                117.336(3)
_cell_angle_beta                 90.196(3)
_cell_angle_gamma                109.517(3)
_cell_formula_units_Z            2
_cell_length_a                   11.5076(8)
_cell_length_b                   13.8717(9)
_cell_length_c                   14.1965(9)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1863.9(2)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41028
_diffrn_reflns_theta_full        27.899
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.064
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.337
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_F_000             956
_refine_diff_density_max         15.97
_refine_diff_density_min         -1.39
_refine_ls_extinction_coef       195(4)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   0.4354
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         10170
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          2.757926
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./2F 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0922
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0922
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              17
_reflns_limit_k_min              -19
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                8589
_reflns_number_total             10196
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.3463(2)
_oxford_structure_analysis_title 'eb6033 in P-1'
_cod_data_source_file            jp802195x-file003.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C32 H27 Cl3 Mn3 N3 O12 S1'
_cod_database_code               1504398
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Mn1 Mn 0.58114(3) 0.40671(3) 0.95612(3) 0.0193 1.0000 Uani . .
Mn2 Mn 0.85078(3) 0.58188(3) 0.95485(3) 0.0197 1.0000 Uani . .
Mn3 Mn 0.60824(3) 0.46031(3) 0.76221(3) 0.0188 1.0000 Uani . .
Cl1 Cl 0.80921(10) 0.27485(8) 0.42336(7) 0.0518 1.0000 Uani . .
Cl2 Cl 0.99001(15) 0.44647(17) 0.61938(11) 0.1221 1.0000 Uani . .
Cl3 Cl 0.06341(17) 0.03770(15) 0.10875(12) 0.0906 1.0000 Uani . .
C1 C 1.0436(3) -0.1620(3) 0.2744(3) 0.0412 1.0000 Uani . .
C2 C 1.0010(3) -0.0615(3) 0.3236(3) 0.0447 1.0000 Uani . .
C3 C 0.8397(3) 0.0001(3) 0.2990(2) 0.0357 1.0000 Uani . .
C4 C 0.7107(3) -0.0443(3) 0.2368(3) 0.0437 1.0000 Uani . .
C5 C 0.0543(8) 0.0376(7) -0.0146(9) 0.1452 1.0000 Uani . .
C11 C 0.5054(2) 0.3046(2) 1.09627(19) 0.0227 1.0000 Uani . .
C12 C 0.4082(3) 0.2295(2) 1.1184(2) 0.0286 1.0000 Uani . .
C13 C 0.4302(3) 0.2070(3) 1.2008(2) 0.0342 1.0000 Uani . .
C14 C 0.5485(3) 0.2602(3) 1.2643(2) 0.0359 1.0000 Uani . .
C15 C 0.6458(3) 0.3353(3) 1.2442(2) 0.0313 1.0000 Uani . .
C16 C 0.6266(2) 0.3576(2) 1.15930(19) 0.0237 1.0000 Uani . .
C17 C 0.7330(2) 0.4349(2) 1.14199(19) 0.0223 1.0000 Uani . .
C21 C 1.1074(2) 0.7399(2) 0.9815(2) 0.0231 1.0000 Uani . .
C22 C 1.2279(2) 0.8061(2) 1.0455(2) 0.0275 1.0000 Uani . .
C23 C 1.3178(3) 0.8829(3) 1.0224(2) 0.0320 1.0000 Uani . .
C24 C 1.2914(3) 0.8971(3) 0.9349(2) 0.0337 1.0000 Uani . .
C25 C 1.1744(3) 0.8315(2) 0.8700(2) 0.0296 1.0000 Uani . .
C26 C 1.0804(2) 0.7522(2) 0.8913(2) 0.0235 1.0000 Uani . .
C27 C 0.9607(2) 0.6863(2) 0.81881(19) 0.0230 1.0000 Uani . .
C31 C 0.4171(2) 0.3847(2) 0.58201(19) 0.0227 1.0000 Uani . .
C32 C 0.3923(3) 0.3721(2) 0.4784(2) 0.0270 1.0000 Uani . .
C33 C 0.2712(3) 0.3198(2) 0.4217(2) 0.0321 1.0000 Uani . .
C34 C 0.1701(3) 0.2747(3) 0.4627(2) 0.0361 1.0000 Uani . .
C35 C 0.1927(3) 0.2824(3) 0.5622(2) 0.0317 1.0000 Uani . .
C36 C 0.3151(2) 0.3372(2) 0.62305(19) 0.0232 1.0000 Uani . .
C37 C 0.3301(2) 0.3465(2) 0.72822(19) 0.0225 1.0000 Uani . .
C102 C 0.8351(4) 0.3913(3) 0.5551(3) 0.0538 1.0000 Uani . .
C103 C 0.6115(2) 0.2307(2) 0.72733(19) 0.0223 1.0000 Uani . .
C104 C 0.6226(2) 0.1157(2) 0.6574(2) 0.0241 1.0000 Uani . .
C105 C 0.5985(3) 0.0258(2) 0.6852(2) 0.0295 1.0000 Uani . .
S106 S 0.6158(14) -0.0834(10) 0.6026(11) 0.0610 0.257(5) Uani P 1
C106 C 0.6150(11) -0.0831(7) 0.5953(9) 0.0242 0.743(5) Uani P 2
C108 C 0.6578(3) 0.0850(2) 0.5573(2) 0.0291 1.0000 Uani . .
N18 N 0.73185(19) 0.46052(17) 1.06544(16) 0.0204 1.0000 Uani . .
N28 N 0.86407(19) 0.61590(17) 0.83117(15) 0.0204 1.0000 Uani . .
N38 N 0.43722(19) 0.39702(17) 0.79249(15) 0.0202 1.0000 Uani . .
O1 O 0.58648(18) 0.25166(15) 0.81959(14) 0.0260 1.0000 Uani . .
O2 O 0.8824(2) -0.09445(18) 0.26320(16) 0.0342 1.0000 Uani . .
O3 O 0.62712(18) 0.29824(15) 0.68746(14) 0.0254 1.0000 Uani . .
O10 O 0.47811(17) 0.32385(16) 1.01667(14) 0.0253 1.0000 Uani . .
O12 O 0.84233(16) 0.54231(16) 1.06886(14) 0.0241 1.0000 Uani . .
O13 O 0.42997(16) 0.40311(15) 0.89248(13) 0.0218 1.0000 Uani . .
O20 O 1.02365(17) 0.66666(16) 1.00739(14) 0.0254 1.0000 Uani . .
O21 O 0.79890(17) 0.73922(15) 1.04634(14) 0.0251 1.0000 Uani . .
O22 O 0.8945(2) 0.41568(18) 0.85548(16) 0.0370 1.0000 Uani . .
O23 O 0.76051(17) 0.56071(16) 0.75055(13) 0.0244 1.0000 Uani . .
O30 O 0.53428(17) 0.44219(16) 0.63567(14) 0.0257 1.0000 Uani . .
O123 O 0.67801(15) 0.50036(14) 0.90100(13) 0.0192 1.0000 Uani . .
S107 S 0.6653(3) -0.0475(3) 0.5004(3) 0.0382 0.743(5) Uani P 2
C107 C 0.6664(16) -0.0538(18) 0.496(2) -0.0007 0.257(5) Uani P 1
H11 H 1.1273 -0.1409 0.3152 0.0465 1.0000 Uiso . .
H12 H 0.9809 -0.2317 0.2757 0.0465 1.0000 Uiso . .
H13 H 1.0507 -0.1834 0.1972 0.0465 1.0000 Uiso . .
H21 H 0.9945 -0.0397 0.4006 0.0483 1.0000 Uiso . .
H22 H 1.0643 0.0087 0.3222 0.0483 1.0000 Uiso . .
H31 H 0.8380 0.0336 0.3781 0.0394 1.0000 Uiso . .
H32 H 0.8983 0.0639 0.2864 0.0394 1.0000 Uiso . .
H41 H 0.6790 0.0209 0.2607 0.0477 1.0000 Uiso . .
H42 H 0.6520 -0.1076 0.2494 0.0477 1.0000 Uiso . .
H43 H 0.7123 -0.0773 0.1577 0.0477 1.0000 Uiso . .
H121 H 0.3213 0.1915 1.0740 0.0355 1.0000 Uiso . .
H131 H 0.3599 0.1514 1.2146 0.0438 1.0000 Uiso . .
H141 H 0.5632 0.2442 1.3246 0.0477 1.0000 Uiso . .
H151 H 0.7315 0.3750 1.2911 0.0415 1.0000 Uiso . .
H171 H 0.8149 0.4719 1.1936 0.0270 1.0000 Uiso . .
H221 H 1.2489 0.7969 1.1093 0.0307 1.0000 Uiso . .
H231 H 1.4039 0.9295 1.0697 0.0351 1.0000 Uiso . .
H241 H 1.3570 0.9553 0.9200 0.0385 1.0000 Uiso . .
H251 H 1.1554 0.8406 0.8059 0.0344 1.0000 Uiso . .
H271 H 0.9519 0.6959 0.7534 0.0266 1.0000 Uiso . .
H321 H 0.4642 0.4014 0.4457 0.0312 1.0000 Uiso . .
H331 H 0.2555 0.3140 0.3493 0.0358 1.0000 Uiso . .
H341 H 0.0823 0.2371 0.4205 0.0390 1.0000 Uiso . .
H351 H 0.1198 0.2482 0.5918 0.0351 1.0000 Uiso . .
H371 H 0.2528 0.3119 0.7529 0.0262 1.0000 Uiso . .
H1021 H 0.7764 0.3637 0.5979 0.0564 1.0000 Uiso . .
H1022 H 0.8157 0.4561 0.5516 0.0564 1.0000 Uiso . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mn 0.3368 0.7283 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543
1.0896 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 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_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O13 2_667 Mn1 Mn1 2_667 33.33(4) yes
O13 2_667 Mn1 Mn2 . 83.50(4) yes
Mn1 2_667 Mn1 Mn2 . 100.636(17) yes
O13 2_667 Mn1 Mn3 . 101.66(4) yes
Mn1 2_667 Mn1 Mn3 . 85.102(15) yes
Mn2 . Mn1 Mn3 . 61.375(12) yes
O13 2_667 Mn1 N18 . 79.31(7) yes
Mn1 2_667 Mn1 N18 . 112.63(6) yes
Mn2 . Mn1 N18 . 60.13(6) yes
Mn3 . Mn1 N18 . 120.95(6) yes
O13 2_667 Mn1 O1 . 175.11(6) yes
Mn1 2_667 Mn1 O1 . 143.01(5) yes
Mn2 . Mn1 O1 . 95.37(5) yes
Mn3 . Mn1 O1 . 73.70(5) yes
N18 . Mn1 O1 . 104.29(8) yes
O13 2_667 Mn1 O10 . 89.23(7) yes
Mn1 2_667 Mn1 O10 . 87.65(6) yes
Mn2 . Mn1 O10 . 151.46(6) yes
Mn3 . Mn1 O10 . 147.09(6) yes
N18 . Mn1 O10 . 91.43(8) yes
O13 2_667 Mn1 O13 . 80.32(7) yes
Mn1 2_667 Mn1 O13 . 46.99(5) yes
Mn2 . Mn1 O13 . 118.80(5) yes
Mn3 . Mn1 O13 . 65.03(5) yes
N18 . Mn1 O13 . 159.57(8) yes
O13 2_667 Mn1 O123 . 86.04(6) yes
Mn1 2_667 Mn1 O123 . 87.10(5) yes
Mn2 . Mn1 O123 . 29.99(5) yes
Mn3 . Mn1 O123 . 32.74(5) yes
N18 . Mn1 O123 . 90.01(8) yes
O1 . Mn1 O10 . 93.96(8) yes
O1 . Mn1 O13 . 96.14(7) yes
O10 . Mn1 O13 . 86.82(8) yes
O1 . Mn1 O123 . 90.62(7) yes
O10 . Mn1 O123 . 174.71(8) yes
O13 . Mn1 O123 . 90.06(7) yes
Mn1 . Mn2 Mn3 . 57.956(12) yes
Mn1 . Mn2 N28 . 117.58(6) yes
Mn3 . Mn2 N28 . 59.62(6) yes
Mn1 . Mn2 O12 . 62.94(5) yes
Mn3 . Mn2 O12 . 120.73(5) yes
N28 . Mn2 O12 . 176.56(8) yes
Mn1 . Mn2 O20 . 151.55(6) yes
Mn3 . Mn2 O20 . 149.43(6) yes
N28 . Mn2 O20 . 90.39(8) yes
O12 . Mn2 O20 . 88.82(8) yes
Mn1 . Mn2 O21 . 91.60(5) yes
Mn3 . Mn2 O21 . 90.89(5) yes
N28 . Mn2 O21 . 88.55(8) yes
O12 . Mn2 O21 . 94.85(7) yes
O20 . Mn2 O21 . 94.40(8) yes
Mn1 . Mn2 O22 . 86.45(6) yes
Mn3 . Mn2 O22 . 86.36(5) yes
N28 . Mn2 O22 . 90.56(8) yes
O12 . Mn2 O22 . 86.07(8) yes
O20 . Mn2 O22 . 88.27(8) yes
Mn1 . Mn2 O123 . 30.02(5) yes
Mn3 . Mn2 O123 . 29.39(5) yes
N28 . Mn2 O123 . 88.20(8) yes
O12 . Mn2 O123 . 92.64(7) yes
O20 . Mn2 O123 . 178.29(8) yes
O21 . Mn2 O22 . 177.19(7) yes
O21 . Mn2 O123 . 84.59(7) yes
O22 . Mn2 O123 . 92.72(8) yes
Mn1 . Mn3 Mn2 . 60.669(12) yes
Mn1 . Mn3 N38 . 60.22(6) yes
Mn2 . Mn3 N38 . 118.08(6) yes
Mn1 . Mn3 O3 . 81.46(5) yes
Mn2 . Mn3 O3 . 93.86(5) yes
N38 . Mn3 O3 . 94.32(8) yes
Mn1 . Mn3 O23 . 123.23(5) yes
Mn2 . Mn3 O23 . 62.56(5) yes
N38 . Mn3 O23 . 163.35(8) yes
O3 . Mn3 O23 . 102.28(8) yes
Mn1 . Mn3 O30 . 148.97(6) yes
Mn2 . Mn3 O30 . 150.23(6) yes
N38 . Mn3 O30 . 89.65(8) yes
O3 . Mn3 O30 . 94.63(8) yes
O23 . Mn3 O30 . 87.74(8) yes
Mn1 . Mn3 O123 . 32.71(5) yes
Mn2 . Mn3 O123 . 29.33(5) yes
N38 . Mn3 O123 . 88.84(8) yes
O3 . Mn3 O123 . 94.34(7) yes
O23 . Mn3 O123 . 91.18(7) yes
O30 . Mn3 O123 . 170.99(8) yes
C5 2_555 Cl3 C5 . 54.6(4) yes
C2 . C1 H11 . 110.5 no
C2 . C1 H12 . 109.6 no
H11 . C1 H12 . 109.2 no
C2 . C1 H13 . 109.8 no
H11 . C1 H13 . 108.9 no
H12 . C1 H13 . 108.8 no
C1 . C2 O2 . 108.9(2) yes
C1 . C2 H21 . 110.0 no
O2 . C2 H21 . 110.3 no
C1 . C2 H22 . 109.5 no
O2 . C2 H22 . 109.7 no
H21 . C2 H22 . 108.4 no
C4 . C3 O2 . 109.1(2) yes
C4 . C3 H31 . 109.8 no
O2 . C3 H31 . 110.1 no
C4 . C3 H32 . 109.4 no
O2 . C3 H32 . 109.8 no
H31 . C3 H32 . 108.6 no
C3 . C4 H41 . 110.3 no
C3 . C4 H42 . 109.6 no
H41 . C4 H42 . 108.9 no
C3 . C4 H43 . 110.0 no
H41 . C4 H43 . 109.1 no
H42 . C4 H43 . 109.0 no
C5 2_555 C5 Cl3 . 56.7(7) yes
C5 2_555 C5 Cl3 2_555 68.7(7) yes
Cl3 . C5 Cl3 2_555 125.4(4) yes
C12 . C11 C16 . 119.1(2) yes
C12 . C11 O10 . 118.0(2) yes
C16 . C11 O10 . 123.0(2) yes
C11 . C12 C13 . 120.7(3) yes
C11 . C12 H121 . 119.6 no
C13 . C12 H121 . 119.7 no
C12 . C13 C14 . 120.6(3) yes
C12 . C13 H131 . 119.8 no
C14 . C13 H131 . 119.6 no
C13 . C14 C15 . 119.7(2) yes
C13 . C14 H141 . 120.0 no
C15 . C14 H141 . 120.4 no
C14 . C15 C16 . 120.9(3) yes
C14 . C15 H151 . 119.7 no
C16 . C15 H151 . 119.4 no
C11 . C16 C15 . 119.0(2) yes
C11 . C16 C17 . 123.3(2) yes
C15 . C16 C17 . 117.7(2) yes
C16 . C17 N18 . 125.2(2) yes
C16 . C17 H171 . 117.5 no
N18 . C17 H171 . 117.3 no
C22 . C21 C26 . 118.5(2) yes
C22 . C21 O20 . 118.7(2) yes
C26 . C21 O20 . 122.8(2) yes
C21 . C22 C23 . 121.0(2) yes
C21 . C22 H221 . 119.3 no
C23 . C22 H221 . 119.7 no
C22 . C23 C24 . 120.9(3) yes
C22 . C23 H231 . 119.5 no
C24 . C23 H231 . 119.7 no
C23 . C24 C25 . 119.0(3) yes
C23 . C24 H241 . 120.3 no
C25 . C24 H241 . 120.7 no
C24 . C25 C26 . 121.6(3) yes
C24 . C25 H251 . 119.2 no
C26 . C25 H251 . 119.2 no
C21 . C26 C25 . 119.0(2) yes
C21 . C26 C27 . 123.0(2) yes
C25 . C26 C27 . 118.0(2) yes
C26 . C27 N28 . 125.0(2) yes
C26 . C27 H271 . 117.6 no
N28 . C27 H271 . 117.3 no
C32 . C31 C36 . 118.1(2) yes
C32 . C31 O30 . 118.1(2) yes
C36 . C31 O30 . 123.7(2) yes
C31 . C32 C33 . 120.8(3) yes
C31 . C32 H321 . 119.5 no
C33 . C32 H321 . 119.7 no
C32 . C33 C34 . 121.3(2) yes
C32 . C33 H331 . 119.4 no
C34 . C33 H331 . 119.4 no
C33 . C34 C35 . 118.9(3) yes
C33 . C34 H341 . 120.3 no
C35 . C34 H341 . 120.8 no
C34 . C35 C36 . 121.2(3) yes
C34 . C35 H351 . 119.3 no
C36 . C35 H351 . 119.4 no
C31 . C36 C35 . 119.7(2) yes
C31 . C36 C37 . 122.5(2) yes
C35 . C36 C37 . 117.7(2) yes
C36 . C37 N38 . 123.5(2) yes
C36 . C37 H371 . 118.2 no
N38 . C37 H371 . 118.3 no
Cl1 . C102 Cl2 . 110.9(2) yes
Cl1 . C102 H1021 . 109.8 no
Cl2 . C102 H1021 . 109.9 no
Cl1 . C102 H1022 . 109.3 no
Cl2 . C102 H1022 . 109.5 no
H1021 . C102 H1022 . 107.5 no
C104 . C103 O1 . 117.7(2) yes
C104 . C103 O3 . 116.4(2) yes
O1 . C103 O3 . 125.9(2) yes
C103 . C104 C105 . 124.1(2) yes
C103 . C104 C108 . 123.4(2) yes
C105 . C104 C108 . 112.5(2) yes
C104 . C105 S106 . 115.3(5) yes
C105 . S106 C107 . 105.2(9) yes
C105 . C106 S107 . 105.8(4) yes
C104 . C108 C107 . 112.8(9) yes
Mn1 . N18 C17 . 125.98(17) yes
Mn1 . N18 O12 . 118.59(14) yes
C17 . N18 O12 . 115.02(19) yes
Mn2 . N28 C27 . 126.70(16) yes
Mn2 . N28 O23 . 118.43(14) yes
C27 . N28 O23 . 114.86(19) yes
Mn3 . N38 C37 . 127.89(17) yes
Mn3 . N38 O13 . 117.76(14) yes
C37 . N38 O13 . 114.3(2) yes
Mn1 . O1 C103 . 132.71(16) yes
C3 . O2 C2 . 112.6(2) yes
Mn3 . O3 C103 . 125.21(16) yes
C11 . O10 Mn1 . 130.91(17) yes
N18 . O12 Mn2 . 117.80(13) yes
N38 . O13 Mn1 . 112.32(13) yes
N38 . O13 Mn1 2_667 115.92(12) yes
Mn1 . O13 Mn1 2_667 99.68(7) yes
C21 . O20 Mn2 . 130.71(16) yes
N28 . O23 Mn3 . 119.34(13) yes
C31 . O30 Mn3 . 131.27(16) yes
Mn3 . O123 Mn1 . 114.55(8) yes
Mn3 . O123 Mn2 . 121.28(9) yes
Mn1 . O123 Mn2 . 119.99(8) yes
C106 . S107 C108 . 97.8(3) yes
S106 . C107 C108 . 94.3(12) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 O13 2_667 2.5720(18) yes
Mn1 Mn1 2_667 3.4672(8) yes
Mn1 Mn2 . 3.2458(6) yes
Mn1 Mn3 . 3.1559(5) yes
Mn1 N18 . 2.007(2) yes
Mn1 O1 . 2.1558(18) yes
Mn1 O10 . 1.8627(18) yes
Mn1 O13 . 1.9325(17) yes
Mn1 O123 . 1.8748(16) yes
Mn2 Mn3 . 3.2681(5) yes
Mn2 N28 . 2.011(2) yes
Mn2 O12 . 1.9266(17) yes
Mn2 O20 . 1.8757(18) yes
Mn2 O21 . 2.2537(18) yes
Mn2 O22 . 2.313(2) yes
Mn2 O123 . 1.8733(17) yes
Mn3 N38 . 2.007(2) yes
Mn3 O3 . 2.0891(18) yes
Mn3 O23 . 1.9027(18) yes
Mn3 O30 . 1.8565(17) yes
Mn3 O123 . 1.8765(16) yes
Cl1 C102 . 1.759(4) yes
Cl2 C102 . 1.741(4) yes
Cl3 C5 2_555 1.573(11) yes
Cl3 C5 . 1.752(11) yes
C1 C2 . 1.496(5) yes
C1 H11 . 1.001 no
C1 H12 . 1.003 no
C1 H13 . 1.006 no
C2 O2 . 1.422(4) yes
C2 H21 . 1.001 no
C2 H22 . 1.012 no
C3 C4 . 1.498(5) yes
C3 O2 . 1.428(4) yes
C3 H31 . 1.002 no
C3 H32 . 1.008 no
C4 H41 . 1.003 no
C4 H42 . 1.004 no
C4 H43 . 1.002 no
C5 C5 2_555 1.532(14) yes
C11 C12 . 1.400(4) yes
C11 C16 . 1.410(4) yes
C11 O10 . 1.333(3) yes
C12 C13 . 1.383(4) yes
C12 H121 . 1.007 no
C13 C14 . 1.385(4) yes
C13 H131 . 1.007 no
C14 C15 . 1.384(4) yes
C14 H141 . 1.006 no
C15 C16 . 1.408(3) yes
C15 H151 . 1.008 no
C16 C17 . 1.442(3) yes
C17 N18 . 1.290(3) yes
C17 H171 . 1.007 no
C21 C22 . 1.401(3) yes
C21 C26 . 1.414(3) yes
C21 O20 . 1.337(3) yes
C22 C23 . 1.379(4) yes
C22 H221 . 1.010 no
C23 C24 . 1.392(4) yes
C23 H231 . 1.009 no
C24 C25 . 1.376(4) yes
C24 H241 . 1.008 no
C25 C26 . 1.409(4) yes
C25 H251 . 1.007 no
C26 C27 . 1.441(3) yes
C27 N28 . 1.286(3) yes
C27 H271 . 1.007 no
C31 C32 . 1.415(3) yes
C31 C36 . 1.411(4) yes
C31 O30 . 1.323(3) yes
C32 C33 . 1.377(4) yes
C32 H321 . 1.008 no
C33 C34 . 1.392(4) yes
C33 H331 . 1.005 no
C34 C35 . 1.383(4) yes
C34 H341 . 1.004 no
C35 C36 . 1.408(4) yes
C35 H351 . 1.012 no
C36 C37 . 1.443(3) yes
C37 N38 . 1.293(3) yes
C37 H371 . 1.007 no
C102 H1021 . 1.008 no
C102 H1022 . 1.017 no
C103 C104 . 1.493(3) yes
C103 O1 . 1.261(3) yes
C103 O3 . 1.268(3) yes
C104 C105 . 1.417(4) yes
C104 C108 . 1.389(4) yes
C105 S106 . 1.510(12) yes
S106 C107 . 1.79(3) yes
C106 S107 . 1.679(12) yes
C108 C107 . 1.75(2) yes
N18 O12 . 1.375(3) yes
N28 O23 . 1.376(2) yes
N38 O13 . 1.387(2) yes
