#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/26/7002647.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_7002647
loop_
_publ_author_name
'Inglis, Ross'
'Taylor, Stephanie M.'
'Jones, Leigh F.'
'Papaefstathiou, Giannis S.'
'Perlepes, Spyros P.'
'Datta, Saiti'
'Hill, Stephen'
'Wernsdorfer, Wolfgang'
'Brechin, Euan K.'
_publ_section_related_literature
;
?
;
_publ_section_title
;
 Twisting, bending, stretching: strategies for making ferromagnetic
 [MnIII3] triangles
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              9157
_journal_paper_doi               10.1039/b911820a
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_compound_source        'Ross Inglis, RI1737'
_chemical_formula_moiety         'C54 H66 Cl1 Mn3 N6 O11'
_chemical_formula_sum            'C54 H66 Cl Mn3 N6 O11'
_chemical_formula_weight         1175.39
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-11-17
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   19.5188(15)
_cell_length_b                   19.5188(15)
_cell_length_c                   50.368(4)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    150
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     16618(2)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_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    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            59229
_diffrn_reflns_theta_full        26.428
_diffrn_reflns_theta_max         26.428
_diffrn_reflns_theta_min         1.451
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             7344
_exptl_crystal_recrystallization_method
;
Slow evaporation of MeOH solution
;
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.30
_refine_diff_density_min         -0.98
_refine_ls_abs_structure_details 'Flack (1983), 3766 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.039(15)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.7379
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7543
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.000805
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.00P)² + 0.00P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0825
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0825
_reflns_limit_h_max              0
_reflns_limit_h_min              -21
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              62
_reflns_limit_l_min              -62
_reflns_number_gt                6730
_reflns_number_total             7571
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0443
_oxford_refine_ls_scale          0.077856(10)
_oxford_reflns_number_all        7543
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'eb8176 in R3c'
_cod_data_source_file            b911820a.txt
_cod_data_source_block           eb8176
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        16619(2)
_cod_original_sg_symbol_H-M      'R 3 c '
_cod_original_formula_sum        'C54 H66 Cl1 Mn3 N6 O11'
_cod_database_code               7002647
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/3,y+2/3,z+2/3
x+2/3,y+1/3,z+1/3
-y,x-y,z
-y+1/3,x-y+2/3,z+2/3
-y+2/3,x-y+1/3,z+1/3
-x+y,-x,z
-x+y+1/3,-x+2/3,z+2/3
-x+y+2/3,-x+1/3,z+1/3
-x+y,y,z+1/2
-x+y+1/3,y+2/3,z+7/6
-x+y+2/3,y+1/3,z+5/6
x,x-y,z+1/2
x+1/3,x-y+2/3,z+7/6
x+2/3,x-y+1/3,z+5/6
-y,-x,z+1/2
-y+1/3,-x+2/3,z+7/6
-y+2/3,-x+1/3,z+5/6
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_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Mn1 Mn 0.96726(3) 0.89167(3) 0.09177(3) 0.0232 1.0000 Uani . . . . . . .
O2 O 1.0000 1.0000 0.09756(8) 0.0242 1.0000 Uani S T . . . . .
O3 O 0.93793(15) 0.78823(15) 0.08276(6) 0.0324 1.0000 Uani . . . . . . .
C4 C 0.9736(2) 0.7622(2) 0.06656(7) 0.0277 1.0000 Uani . . . . . . .
C5 C 0.9281(3) 0.6862(2) 0.05565(8) 0.0355 1.0000 Uani . . . . . . .
C6 C 0.9619(3) 0.6543(2) 0.03930(8) 0.0394 1.0000 Uani . . . . . . .
C7 C 1.0414(3) 0.6957(2) 0.03375(9) 0.0426 1.0000 Uani . . . . . . .
C8 C 1.0869(3) 0.7695(2) 0.04420(8) 0.0356 1.0000 Uani . . . . . . .
C9 C 1.0560(2) 0.8052(2) 0.06082(7) 0.0296 1.0000 Uani . . . . . . .
C10 C 1.1079(2) 0.8838(2) 0.07159(7) 0.0263 1.0000 Uani . . . . . . .
N11 N 1.08015(17) 0.92171(17) 0.08484(6) 0.0245 1.0000 Uani . . . . . . .
O12 O 0.85983(14) 0.86570(14) 0.09517(6) 0.0299 1.0000 Uani . . . . . . .
C13 C 1.1961(2) 0.9251(2) 0.06631(9) 0.0365 1.0000 Uani . . . . . . .
C14 C 1.2151(3) 0.9713(3) 0.04019(10) 0.0579 1.0000 Uani . . . . . . .
Cl15 Cl 1.0000 1.0000 0.03429(4) 0.0254 1.0000 Uani S T . . . . .
O16 O 0.96369(16) 0.91969(15) 0.04412(5) 0.0315 1.0000 Uani . . . . . . .
O17 O 1.0000 1.0000 0.00595(9) 0.0339 1.0000 Uani S T . . . . .
N18 N 0.96620(19) 0.85982(17) 0.13534(7) 0.0287 1.0000 Uani . . . . . . .
C19 C 0.9223(3) 0.8725(2) 0.15271(8) 0.0388 1.0000 Uani . . . . . . .
C20 C 0.9178(3) 0.8533(2) 0.17933(8) 0.0425 1.0000 Uani . . . . . . .
C21 C 0.9590(2) 0.8184(2) 0.18891(8) 0.0349 1.0000 Uani . . . . . . .
C22 C 1.0023(3) 0.8039(2) 0.17080(9) 0.0418 1.0000 Uani . . . . . . .
C23 C 1.0047(2) 0.8245(2) 0.14453(9) 0.0378 1.0000 Uani . . . . . . .
C24 C 0.9561(4) 0.7958(3) 0.21825(10) 0.0633 1.0000 Uani . U . . . . .
C25 C 0.9162(4) 0.7037(3) 0.21987(11) 0.0829 1.0000 Uani . U . . . . .
C26 C 0.9026(4) 0.8142(3) 0.23508(9) 0.0741 1.0000 Uani . . . . . . .
C27 C 1.0344(4) 0.8409(5) 0.22919(12) 0.1168 1.0000 Uani . U . . . . .
H81 H 1.1396 0.7973 0.0399 0.0476 1.0000 Uiso R . . . . . .
H71 H 1.0640 0.6740 0.0226 0.0566 1.0000 Uiso R . . . . . .
H61 H 0.9322 0.6056 0.0320 0.0506 1.0000 Uiso R . . . . . .
H51 H 0.8763 0.6567 0.0595 0.0420 1.0000 Uiso R . . . . . .
H131 H 1.2238 0.9605 0.0810 0.0465 1.0000 Uiso R . . . . . .
H132 H 1.2143 0.8877 0.0655 0.0466 1.0000 Uiso R . . . . . .
H143 H 1.2707 0.9946 0.0368 0.0888 1.0000 Uiso R . . . . . .
H141 H 1.2029 1.0116 0.0418 0.0884 1.0000 Uiso R . . . . . .
H142 H 1.1854 0.9379 0.0259 0.0890 1.0000 Uiso R . . . . . .
H231 H 1.0348 0.8135 0.1324 0.0469 1.0000 Uiso R . . . . . .
H221 H 1.0301 0.7807 0.1764 0.0515 1.0000 Uiso R . . . . . .
H201 H 0.8875 0.8632 0.1904 0.0532 1.0000 Uiso R . . . . . .
H191 H 0.8940 0.8955 0.1465 0.0508 1.0000 Uiso R . . . . . .
H262 H 0.8992 0.7931 0.2531 0.0948 1.0000 Uiso R . . . . . .
H261 H 0.9238 0.8716 0.2358 0.0954 1.0000 Uiso R . . . . . .
H263 H 0.8505 0.7884 0.2274 0.0951 1.0000 Uiso R . . . . . .
H252 H 0.9225 0.6917 0.2384 0.1434 1.0000 Uiso R . . . . . .
H253 H 0.9459 0.6874 0.2081 0.1434 1.0000 Uiso R . . . . . .
H251 H 0.8588 0.6782 0.2153 0.1429 1.0000 Uiso R . . . . . .
H272 H 1.0321 0.8136 0.2460 0.1457 1.0000 Uiso R . . . . . .
H271 H 1.0492 0.8973 0.2314 0.1428 1.0000 Uiso R . . . . . .
H273 H 1.0686 0.8339 0.2169 0.1452 1.0000 Uiso R . . . . . .
Mn101 Mn 0.44389(3) 0.72134(4) 0.01319(3) 0.0227 1.0000 Uani . . . . . . .
O102 O 0.3333 0.6667 0.01848(9) 0.0236 1.0000 Uani S T . . . . .
O103 O 0.55028(14) 0.77110(15) 0.00360(5) 0.0296 1.0000 Uani . . . . . . .
C104 C 0.58083(19) 0.7487(2) -0.01550(8) 0.0249 1.0000 Uani . . . . . . .
C105 C 0.6443(2) 0.8071(2) -0.02987(8) 0.0329 1.0000 Uani . . . . . . .
C106 C 0.6815(2) 0.7890(2) -0.04951(9) 0.0358 1.0000 Uani . . . . . . .
C107 C 0.6556(2) 0.7103(2) -0.05581(8) 0.0334 1.0000 Uani . . . . . . .
C108 C 0.5935(2) 0.6515(2) -0.04179(8) 0.0297 1.0000 Uani . . . . . . .
C109 C 0.5543(2) 0.6680(2) -0.02167(7) 0.0240 1.0000 Uani . . . . . . .
C110 C 0.4864(2) 0.6033(2) -0.00807(7) 0.0230 1.0000 Uani . . . . . . .
N111 N 0.43783(16) 0.61750(17) 0.00512(6) 0.0222 1.0000 Uani . . . . . . .
O112 O 0.44653(13) 0.82114(14) 0.01696(5) 0.0257 1.0000 Uani . . . . . . .
C113 C 0.4703(2) 0.5191(2) -0.00993(8) 0.0310 1.0000 Uani . . . . . . .
C114 C 0.4115(3) 0.4728(2) -0.03201(10) 0.0490 1.0000 Uani . . . . . . .
Cl115 Cl 0.3333 0.6667 -0.04436(4) 0.0256 1.0000 Uani S T . . . . .
O116 O 0.41197(15) 0.72101(15) -0.03463(6) 0.0301 1.0000 Uani . . . . . . .
O117 O 0.3333 0.6667 -0.07240(9) 0.0387 1.0000 Uani S T . . . . .
N118 N 0.47647(19) 0.72225(19) 0.05637(6) 0.0297 1.0000 Uani . . . . . . .
C119 C 0.5013(2) 0.6754(2) 0.06624(8) 0.0321 1.0000 Uani . . . . . . .
C120 C 0.5281(2) 0.6800(2) 0.09167(8) 0.0306 1.0000 Uani . . . . . . .
C121 C 0.5307(2) 0.7354(2) 0.10919(8) 0.0317 1.0000 Uani . . . . . . .
C122 C 0.5066(4) 0.7856(3) 0.09886(9) 0.0631 1.0000 Uani . . . . . . .
C123 C 0.4800(3) 0.7769(3) 0.07257(9) 0.0571 1.0000 Uani . . . . . . .
C124 C 0.5615(3) 0.7428(3) 0.13718(8) 0.0382 1.0000 Uani . . . . . . .
C125 C 0.5054(3) 0.6703(3) 0.15297(9) 0.0516 1.0000 Uani . . . . . . .
C126 C 0.6431(3) 0.7502(4) 0.13644(10) 0.0669 1.0000 Uani . . . . . . .
C127 C 0.5684(4) 0.8152(3) 0.15160(9) 0.0740 1.0000 Uani . . . . . . .
H1131 H 0.5187 0.5184 -0.0129 0.0369 1.0000 Uiso R . . . . . .
H1132 H 0.4486 0.4918 0.0065 0.0373 1.0000 Uiso R . . . . . .
H1143 H 0.4029 0.4212 -0.0340 0.0698 1.0000 Uiso R . . . . . .
H1142 H 0.4292 0.4999 -0.0484 0.0699 1.0000 Uiso R . . . . . .
H1141 H 0.3620 0.4692 -0.0281 0.0695 1.0000 Uiso R . . . . . .
H1051 H 0.6609 0.8586 -0.0258 0.0378 1.0000 Uiso R . . . . . .
H1061 H 0.7221 0.8289 -0.0589 0.0398 1.0000 Uiso R . . . . . .
H1071 H 0.6803 0.6968 -0.0690 0.0398 1.0000 Uiso R . . . . . .
H1081 H 0.5758 0.5989 -0.0460 0.0358 1.0000 Uiso R . . . . . .
H1191 H 0.5017 0.6385 0.0552 0.0409 1.0000 Uiso R . . . . . .
H1201 H 0.5446 0.6453 0.0973 0.0397 1.0000 Uiso R . . . . . .
H1252 H 0.5270 0.6732 0.1703 0.0876 1.0000 Uiso R . . . . . .
H1253 H 0.4556 0.6685 0.1549 0.0878 1.0000 Uiso R . . . . . .
H1251 H 0.4972 0.6227 0.1447 0.0878 1.0000 Uiso R . . . . . .
H1273 H 0.5877 0.8175 0.1691 0.1197 1.0000 Uiso R . . . . . .
H1272 H 0.6052 0.8619 0.1423 0.1198 1.0000 Uiso R . . . . . .
H1271 H 0.5176 0.8120 0.1522 0.1196 1.0000 Uiso R . . . . . .
H1263 H 0.6621 0.7538 0.1539 0.1012 1.0000 Uiso R . . . . . .
H1262 H 0.6790 0.7976 0.1272 0.1015 1.0000 Uiso R . . . . . .
H1261 H 0.6401 0.7056 0.1278 0.1013 1.0000 Uiso R . . . . . .
H1221 H 0.5076 0.8253 0.1096 0.0897 1.0000 Uiso R . . . . . .
H1231 H 0.4643 0.8111 0.0661 0.0838 1.0000 Uiso R . . . . . .
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'
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
Mn1 7_675 Mn1 . O2 . 31.16(3) yes
Mn1 7_675 Mn1 . O3 . 148.16(9) yes
O2 . Mn1 . O3 . 174.57(15) yes
Mn1 7_675 Mn1 . N11 . 117.52(8) yes
O2 . Mn1 . N11 . 89.56(9) yes
O3 . Mn1 . N11 . 88.38(11) yes
Mn1 7_675 Mn1 . O12 . 60.66(8) yes
O2 . Mn1 . O12 . 89.73(8) yes
O3 . Mn1 . O12 . 91.87(11) yes
N11 . Mn1 . O12 . 174.93(11) yes
Mn1 7_675 Mn1 . O16 . 76.40(6) yes
O2 . Mn1 . O16 . 86.21(14) yes
O3 . Mn1 . O16 . 88.61(11) yes
N11 . Mn1 . O16 . 85.11(10) yes
O12 . Mn1 . O16 . 89.84(10) yes
Mn1 7_675 Mn1 . N18 . 105.06(8) yes
O2 . Mn1 . N18 . 96.19(14) yes
O3 . Mn1 . N18 . 89.03(11) yes
N11 . Mn1 . N18 . 96.09(11) yes
O12 . Mn1 . N18 . 88.97(11) yes
O16 . Mn1 . N18 . 177.32(10) yes
Mn1 7_675 O2 . Mn1 . 117.69(6) yes
Mn1 7_675 O2 . Mn1 4_765 117.69(6) yes
Mn1 . O2 . Mn1 4_765 117.69(6) yes
Mn1 . O3 . C4 . 129.1(2) yes
O3 . C4 . C5 . 117.9(4) yes
O3 . C4 . C9 . 123.6(3) yes
C5 . C4 . C9 . 118.4(3) yes
C4 . C5 . C6 . 121.1(4) yes
C4 . C5 . H51 . 120.5 no
C6 . C5 . H51 . 118.4 no
C5 . C6 . C7 . 120.7(4) yes
C5 . C6 . H61 . 120.9 no
C7 . C6 . H61 . 118.4 no
C6 . C7 . C8 . 119.3(4) yes
C6 . C7 . H71 . 120.5 no
C8 . C7 . H71 . 120.2 no
C7 . C8 . C9 . 122.6(4) yes
C7 . C8 . H81 . 118.7 no
C9 . C8 . H81 . 118.7 no
C4 . C9 . C8 . 117.9(4) yes
C4 . C9 . C10 . 122.2(3) yes
C8 . C9 . C10 . 119.9(4) yes
C9 . C10 . N11 . 121.5(3) yes
C9 . C10 . C13 . 120.2(3) yes
N11 . C10 . C13 . 118.2(3) yes
O12 4_765 N11 . Mn1 . 113.7(2) yes
O12 4_765 N11 . C10 . 117.1(3) yes
Mn1 . N11 . C10 . 129.2(3) yes
N11 7_675 O12 . Mn1 . 115.84(19) yes
C10 . C13 . C14 . 109.9(3) yes
C10 . C13 . H131 . 109.0 no
C14 . C13 . H131 . 110.5 no
C10 . C13 . H132 . 110.9 no
C14 . C13 . H132 . 109.9 no
H131 . C13 . H132 . 106.7 no
C13 . C14 . H143 . 108.5 no
C13 . C14 . H141 . 109.3 no
H143 . C14 . H141 . 108.8 no
C13 . C14 . H142 . 111.1 no
H143 . C14 . H142 . 110.3 no
H141 . C14 . H142 . 108.8 no
O16 7_675 Cl15 . O16 4_765 108.93(12) yes
O16 7_675 Cl15 . O16 . 108.93(12) yes
O16 4_765 Cl15 . O16 . 108.93(11) yes
O16 7_675 Cl15 . O17 . 110.01(11) yes
O16 4_765 Cl15 . O17 . 110.01(11) yes
O16 . Cl15 . O17 . 110.01(11) yes
Mn1 . O16 . Cl15 . 121.30(15) yes
Mn1 . N18 . C19 . 120.1(3) yes
Mn1 . N18 . C23 . 123.1(3) yes
C19 . N18 . C23 . 116.7(3) yes
N18 . C19 . C20 . 123.1(4) yes
N18 . C19 . H191 . 117.8 no
C20 . C19 . H191 . 119.1 no
C19 . C20 . C21 . 120.1(4) yes
C19 . C20 . H201 . 120.1 no
C21 . C20 . H201 . 119.8 no
C20 . C21 . C22 . 116.3(4) yes
C20 . C21 . C24 . 122.3(4) yes
C22 . C21 . C24 . 121.4(4) yes
C21 . C22 . C23 . 121.0(4) yes
C21 . C22 . H221 . 118.7 no
C23 . C22 . H221 . 120.3 no
C22 . C23 . N18 . 122.7(4) yes
C22 . C23 . H231 . 119.3 no
N18 . C23 . H231 . 118.0 no
C21 . C24 . C25 . 107.8(4) yes
C21 . C24 . C26 . 113.6(4) yes
C25 . C24 . C26 . 103.6(5) yes
C21 . C24 . C27 . 108.5(5) yes
C25 . C24 . C27 . 116.8(6) yes
C26 . C24 . C27 . 106.7(5) yes
C24 . C25 . H252 . 105.9 no
C24 . C25 . H253 . 107.7 no
H252 . C25 . H253 . 109.0 no
C24 . C25 . H251 . 110.7 no
H252 . C25 . H251 . 110.1 no
H253 . C25 . H251 . 113.2 no
C24 . C26 . H262 . 109.1 no
C24 . C26 . H261 . 110.1 no
H262 . C26 . H261 . 110.1 no
C24 . C26 . H263 . 109.0 no
H262 . C26 . H263 . 108.5 no
H261 . C26 . H263 . 110.1 no
C24 . C27 . H272 . 104.5 no
C24 . C27 . H271 . 110.6 no
H272 . C27 . H271 . 114.2 no
C24 . C27 . H273 . 105.4 no
H272 . C27 . H273 . 108.7 no
H271 . C27 . H273 . 112.8 no
Mn101 4_665 Mn101 . Mn101 7_565 60.000(4) yes
Mn101 4_665 Mn101 . O102 . 30.98(3) yes
Mn101 7_565 Mn101 . O102 . 30.98(3) yes
Mn101 4_665 Mn101 . O103 . 148.31(9) yes
Mn101 7_565 Mn101 . O103 . 145.20(9) yes
O102 . Mn101 . O103 . 172.86(15) yes
Mn101 4_665 Mn101 . N111 . 116.77(8) yes
Mn101 7_565 Mn101 . N111 . 58.14(8) yes
O102 . Mn101 . N111 . 89.10(9) yes
O103 . Mn101 . N111 . 87.80(11) yes
Mn101 4_665 Mn101 . O112 . 61.12(7) yes
Mn101 7_565 Mn101 . O112 . 120.80(7) yes
O102 . Mn101 . O112 . 90.16(7) yes
O103 . Mn101 . O112 . 92.23(11) yes
N111 . Mn101 . O112 . 173.77(12) yes
Mn101 4_665 Mn101 . O116 . 75.57(6) yes
Mn101 7_565 Mn101 . O116 . 82.65(6) yes
O102 . Mn101 . O116 . 85.47(14) yes
O103 . Mn101 . O116 . 87.86(10) yes
N111 . Mn101 . O116 . 85.03(10) yes
Mn101 4_665 Mn101 . N118 . 106.08(8) yes
Mn101 7_565 Mn101 . N118 . 98.39(8) yes
O102 . Mn101 . N118 . 96.10(15) yes
O103 . Mn101 . N118 . 90.55(11) yes
N111 . Mn101 . N118 . 94.41(11) yes
O112 . Mn101 . O116 . 88.75(10) yes
O112 . Mn101 . N118 . 91.83(11) yes
O116 . Mn101 . N118 . 178.33(11) yes
Mn101 7_565 O102 . Mn101 . 118.05(6) yes
Mn101 7_565 O102 . Mn101 4_665 118.05(6) yes
Mn101 . O102 . Mn101 4_665 118.05(6) yes
Mn101 . O103 . C104 . 126.0(2) yes
O103 . C104 . C105 . 118.2(3) yes
O103 . C104 . C109 . 123.5(3) yes
C105 . C104 . C109 . 118.2(3) yes
C104 . C105 . C106 . 122.1(3) yes
C104 . C105 . H1051 . 117.5 no
C106 . C105 . H1051 . 120.3 no
C105 . C106 . C107 . 120.1(3) yes
C105 . C106 . H1061 . 119.8 no
C107 . C106 . H1061 . 120.1 no
C106 . C107 . C108 . 118.9(3) yes
C106 . C107 . H1071 . 121.4 no
C108 . C107 . H1071 . 119.7 no
C107 . C108 . C109 . 122.4(3) yes
C107 . C108 . H1081 . 119.2 no
C109 . C108 . H1081 . 118.4 no
C104 . C109 . C108 . 118.3(3) yes
C104 . C109 . C110 . 121.5(3) yes
C108 . C109 . C110 . 120.2(3) yes
C109 . C110 . N111 . 119.9(3) yes
C109 . C110 . C113 . 120.9(3) yes
N111 . C110 . C113 . 119.2(3) yes
O112 7_565 N111 . Mn101 . 113.7(2) yes
O112 7_565 N111 . C110 . 116.6(3) yes
Mn101 . N111 . C110 . 129.7(2) yes
N111 4_665 O112 . Mn101 . 112.28(19) yes
C110 . C113 . C114 . 111.9(3) yes
C110 . C113 . H1131 . 110.7 no
C114 . C113 . H1131 . 109.3 no
C110 . C113 . H1132 . 110.1 no
C114 . C113 . H1132 . 107.9 no
H1131 . C113 . H1132 . 106.9 no
C113 . C114 . H1143 . 113.0 no
C113 . C114 . H1142 . 110.4 no
H1143 . C114 . H1142 . 108.9 no
C113 . C114 . H1141 . 109.2 no
H1143 . C114 . H1141 . 108.1 no
H1142 . C114 . H1141 . 107.1 no
O116 7_565 Cl115 . O116 4_665 109.17(12) yes
O116 7_565 Cl115 . O117 4_665 109.70(11) yes
O116 4_665 Cl115 . O117 4_665 109.86(11) yes
O116 7_565 Cl115 . O116 . 109.10(12) yes
O116 4_665 Cl115 . O116 . 109.19(12) yes
O117 4_665 Cl115 . O116 . 109.80(11) yes
Mn101 . O116 . Cl115 4_665 120.13(15) yes
Mn101 . O116 . Cl115 . 120.15(15) yes
Mn101 . O116 . Cl115 7_565 120.16(15) yes
Mn101 . N118 . C119 . 123.5(3) yes
Mn101 . N118 . C123 . 120.2(3) yes
C119 . N118 . C123 . 115.9(3) yes
N118 . C119 . C120 . 124.3(3) yes
N118 . C119 . H1191 . 117.8 no
C120 . C119 . H1191 . 117.9 no
C119 . C120 . C121 . 120.9(3) yes
C119 . C120 . H1201 . 119.8 no
C121 . C120 . H1201 . 119.3 no
C120 . C121 . C122 . 115.1(4) yes
C120 . C121 . C124 . 122.0(3) yes
C122 . C121 . C124 . 122.9(3) yes
C121 . C122 . C123 . 120.4(4) yes
C121 . C122 . H1221 . 119.7 no
C123 . C122 . H1221 . 120.0 no
C122 . C123 . N118 . 123.4(4) yes
C122 . C123 . H1231 . 118.9 no
N118 . C123 . H1231 . 117.7 no
C121 . C124 . C125 . 109.5(4) yes
C121 . C124 . C126 . 109.5(4) yes
C125 . C124 . C126 . 109.5(4) yes
C121 . C124 . C127 . 112.2(3) yes
C125 . C124 . C127 . 107.6(4) yes
C126 . C124 . C127 . 108.6(4) yes
C124 . C125 . H1252 . 109.5 no
C124 . C125 . H1253 . 109.4 no
H1252 . C125 . H1253 . 108.3 no
C124 . C125 . H1251 . 111.9 no
H1252 . C125 . H1251 . 108.0 no
H1253 . C125 . H1251 . 109.6 no
C124 . C126 . H1263 . 109.7 no
C124 . C126 . H1262 . 109.1 no
H1263 . C126 . H1262 . 108.3 no
C124 . C126 . H1261 . 110.0 no
H1263 . C126 . H1261 . 109.7 no
H1262 . C126 . H1261 . 110.2 no
C124 . C127 . H1273 . 109.3 no
C124 . C127 . H1272 . 108.9 no
H1273 . C127 . H1272 . 108.6 no
C124 . C127 . H1271 . 110.0 no
H1273 . C127 . H1271 . 110.1 no
H1272 . C127 . H1271 . 109.8 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
Mn1 . Mn1 7_675 3.2534(9) yes
Mn1 . O2 . 1.9009(8) yes
Mn1 . O3 . 1.859(3) yes
Mn1 . N11 . 2.007(3) yes
Mn1 . O12 . 1.903(3) yes
Mn1 . O16 . 2.470(3) yes
Mn1 . N18 . 2.278(3) yes
O3 . C4 . 1.328(4) yes
C4 . C5 . 1.404(5) yes
C4 . C9 . 1.422(5) yes
C5 . C6 . 1.383(5) yes
C5 . H51 . 0.899 no
C6 . C7 . 1.373(6) yes
C6 . H61 . 0.907 no
C7 . C8 . 1.365(6) yes
C7 . H71 . 0.935 no
C8 . C9 . 1.404(5) yes
C8 . H81 . 0.917 no
C9 . C10 . 1.457(5) yes
C10 . N11 . 1.299(4) yes
C10 . C13 . 1.516(5) yes
N11 . O12 4_765 1.376(4) yes
C13 . C14 . 1.532(5) yes
C13 . H131 . 0.972 no
C13 . H132 . 0.959 no
C14 . H143 . 0.960 no
C14 . H141 . 0.934 no
C14 . H142 . 0.947 no
Cl15 . O16 7_675 1.447(3) yes
Cl15 . O16 4_765 1.447(3) yes
Cl15 . O16 . 1.447(3) yes
Cl15 . O17 . 1.428(4) yes
N18 . C19 . 1.332(5) yes
N18 . C23 . 1.331(5) yes
C19 . C20 . 1.383(5) yes
C19 . H191 . 0.922 no
C20 . C21 . 1.376(6) yes
C20 . H201 . 0.902 no
C21 . C22 . 1.366(6) yes
C21 . C24 . 1.535(6) yes
C22 . C23 . 1.377(5) yes
C22 . H221 . 0.908 no
C23 . H231 . 0.944 no
C24 . C25 . 1.563(8) yes
C24 . C26 . 1.521(8) yes
C24 . C27 . 1.439(8) yes
C25 . H252 . 0.983 no
C25 . H253 . 0.987 no
C25 . H251 . 0.998 no
C26 . H262 . 0.982 no
C26 . H261 . 0.983 no
C26 . H263 . 0.961 no
C27 . H272 . 0.988 no
C27 . H271 . 0.995 no
C27 . H273 . 0.970 no
Mn101 . Mn101 4_665 3.2370(9) yes
Mn101 . Mn101 7_565 3.2370(9) yes
Mn101 . O102 . 1.8878(8) yes
Mn101 . O103 . 1.863(2) yes
Mn101 . N111 . 2.012(3) yes
Mn101 . O112 . 1.932(2) yes
Mn101 . O116 . 2.487(3) yes
Mn101 . N118 . 2.263(3) yes
O103 . C104 . 1.317(4) yes
C104 . C105 . 1.395(5) yes
C104 . C109 . 1.424(5) yes
C105 . C106 . 1.372(5) yes
C105 . H1051 . 0.913 no
C106 . C107 . 1.394(5) yes
C106 . H1061 . 0.917 no
C107 . C108 . 1.377(5) yes
C107 . H1071 . 0.932 no
C108 . C109 . 1.400(5) yes
C108 . H1081 . 0.930 no
C109 . C110 . 1.466(5) yes
C110 . N111 . 1.295(4) yes
C110 . C113 . 1.515(5) yes
N111 . O112 7_565 1.378(3) yes
C113 . C114 . 1.528(5) yes
C113 . H1131 . 0.962 no
C113 . H1132 . 0.961 no
C114 . H1143 . 0.940 no
C114 . H1142 . 0.947 no
C114 . H1141 . 0.954 no
Cl115 . O116 7_565 1.447(3) yes
Cl115 . O116 4_665 1.446(3) yes
Cl115 . O117 4_665 1.413(5) yes
Cl115 . O116 . 1.447(3) yes
N118 . C119 . 1.328(5) yes
N118 . C123 . 1.317(5) yes
C119 . C120 . 1.370(5) yes
C119 . H1191 . 0.913 no
C120 . C121 . 1.377(5) yes
C120 . H1201 . 0.927 no
C121 . C122 . 1.383(5) yes
C121 . C124 . 1.511(5) yes
C122 . C123 . 1.401(6) yes
C122 . H1221 . 0.937 no
C123 . H1231 . 0.924 no
C124 . C125 . 1.512(6) yes
C124 . C126 . 1.527(6) yes
C124 . C127 . 1.534(6) yes
C125 . H1252 . 0.960 no
C125 . H1253 . 0.961 no
C125 . H1251 . 0.955 no
C126 . H1263 . 0.943 no
C126 . H1262 . 0.957 no
C126 . H1261 . 0.947 no
C127 . H1273 . 0.953 no
C127 . H1272 . 0.954 no
C127 . H1271 . 0.961 no
