#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:31:51 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179923 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/18/7021806.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_7021806
loop_
_publ_author_name
'Martínez-Lillo, José'
'Dolan, Neil'
'Brechin, Euan K.'
_publ_section_title
;
 A cationic and ferromagnetic hexametallic Mn(iii) single-molecule magnet
 based on the salicylamidoxime ligand.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12824
_journal_page_last               12827
_journal_paper_doi               10.1039/c3dt51512e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C76 H78 Mn6 N18 O16, 2(Cl O4), 4(C2 H6 O)'
_chemical_formula_sum            'C84 H102 Cl2 Mn6 N18 O28'
_chemical_formula_weight         2212.37
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 102.872(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.0388(7)
_cell_length_b                   22.7720(10)
_cell_length_c                   16.4868(11)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      79.5741
_cell_measurement_theta_min      3.3629
_cell_volume                     4772.2(5)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2011)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 1999)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3147
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Agilent Technologies SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36867
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.983
_diffrn_reflns_theta_min         1.551
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  0.637
_exptl_absorpt_correction_T_min  0.236
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Numerical absorption correction based on gaussian integration over
   a multifaceted crystal model
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       block
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.383
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.072
_refine_diff_density_max         1.204
_refine_diff_density_min         -1.676
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         9828
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1016P)²+23.1530P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2070
_refine_ls_wR_factor_ref         0.2328
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6738
_reflns_number_total             9828
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3dt51512e.txt
_cod_data_source_block           compound1
_cod_database_code               7021806
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.721
_shelx_estimated_absorpt_t_max   0.937
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.05748(7) 0.03134(4) 0.58582(6) 0.0318(2) Uani 1 1 d . . . . .
Mn2 Mn -0.13203(8) 0.04013(4) 0.68635(6) 0.0343(2) Uani 1 1 d . . . . .
Mn3 Mn -0.05707(7) -0.08813(4) 0.63281(6) 0.0334(2) Uani 1 1 d . . . . .
Cl1 Cl 0.46391(13) 0.13587(7) 0.06463(10) 0.0393(4) Uani 1 1 d . . . . .
O1 O -0.0345(3) -0.00572(17) 0.6434(2) 0.0289(8) Uani 1 1 d . . . . .
O2 O 0.1404(3) 0.07094(17) 0.5197(3) 0.0326(9) Uani 1 1 d . . . . .
O3 O -0.0848(3) 0.11030(16) 0.6450(3) 0.0308(9) Uani 1 1 d . . . . .
O4 O -0.2368(3) 0.08252(18) 0.7242(3) 0.0366(10) Uani 1 1 d . . . . .
O5 O -0.1865(3) -0.08242(17) 0.6656(3) 0.0353(10) Uani 1 1 d . . . . .
O6 O -0.0807(3) -0.16954(17) 0.6144(3) 0.0329(9) Uani 1 1 d . . . . .
O7 O -0.2495(3) 0.02677(18) 0.5525(3) 0.0360(10) Uani 1 1 d D . . . .
H7A H -0.2262 -0.0012 0.5286 0.043 Uiso 1 1 calc R U . . .
O8 O -0.0807(3) 0.04280(16) 0.4650(2) 0.0284(8) Uani 1 1 d . . . . .
O9 O -0.2605(4) -0.2085(2) 0.6801(3) 0.0561(13) Uani 1 1 d . . . . .
H9A H -0.2137 -0.1990 0.6549 0.084 Uiso 1 1 calc R U . . .
O11 O 0.5351(4) 0.1797(2) 0.0479(4) 0.0547(14) Uani 1 1 d . . . . .
O12 O 0.4709(8) 0.0854(3) 0.0196(6) 0.136(4) Uani 1 1 d . . . . .
O13 O 0.4807(6) 0.1243(4) 0.1498(4) 0.097(3) Uani 1 1 d . . . . .
O14 O 0.3582(6) 0.1545(4) 0.0405(7) 0.128(4) Uani 1 1 d . . . . .
N1 N 0.0135(4) 0.1070(2) 0.6248(3) 0.0311(11) Uani 1 1 d . . . . .
N2 N 0.0008(4) 0.2078(2) 0.6266(4) 0.0412(13) Uani 1 1 d . . . . .
H2A H -0.0601 0.2054 0.6410 0.049 Uiso 1 1 calc R U . . .
H2B H 0.0277 0.2425 0.6198 0.049 Uiso 1 1 calc R U . . .
N3 N -0.1937(4) -0.0337(2) 0.7159(3) 0.0323(11) Uani 1 1 d . . . . .
N4 N -0.3032(5) -0.0935(2) 0.7699(4) 0.0424(13) Uani 1 1 d . . . . .
H4A H -0.2895 -0.1230 0.7396 0.051 Uiso 1 1 calc R U . . .
H4B H -0.3465 -0.0983 0.8033 0.051 Uiso 1 1 calc R U . . .
N5 N 0.0650(4) -0.0922(2) 0.5828(3) 0.0302(10) Uani 1 1 d . . . . .
N6 N 0.1955(4) -0.1362(2) 0.5294(3) 0.0356(12) Uani 1 1 d . . . . .
H6A H 0.2078 -0.1032 0.5055 0.043 Uiso 1 1 calc R U . . .
H6B H 0.2322 -0.1679 0.5242 0.043 Uiso 1 1 calc R U . . .
N7 N 0.2083(4) 0.0219(2) 0.6875(3) 0.0365(12) Uani 1 1 d . . . . .
N8 N -0.0236(4) 0.0598(2) 0.8163(3) 0.0382(12) Uani 1 1 d . . . . .
N9 N 0.0326(4) -0.1123(2) 0.7657(3) 0.0378(12) Uani 1 1 d . . . . .
C1 C 0.1976(5) 0.1189(2) 0.5514(4) 0.0333(13) Uani 1 1 d . . . . .
C2 C 0.1578(5) 0.1625(3) 0.5969(4) 0.0347(13) Uani 1 1 d . . . . .
C3 C 0.2208(5) 0.2107(3) 0.6272(4) 0.0394(15) Uani 1 1 d . . . . .
H3A H 0.1930 0.2411 0.6554 0.047 Uiso 1 1 calc R U . . .
C4 C 0.3230(5) 0.2151(3) 0.6170(5) 0.0476(17) Uani 1 1 d . . . . .
H4C H 0.3661 0.2472 0.6402 0.057 Uiso 1 1 calc R U . . .
C5 C 0.3618(6) 0.1718(3) 0.5722(5) 0.0529(19) Uani 1 1 d . . . . .
H5B H 0.4315 0.1746 0.5640 0.063 Uiso 1 1 calc R U . . .
C6 C 0.2988(5) 0.1248(3) 0.5396(5) 0.0440(16) Uani 1 1 d . . . . .
H6C H 0.3258 0.0959 0.5083 0.053 Uiso 1 1 calc R U . . .
C7 C 0.0526(5) 0.1590(2) 0.6149(4) 0.0307(12) Uani 1 1 d . . . . .
C8 C -0.2723(5) 0.0674(3) 0.7909(4) 0.0335(13) Uani 1 1 d . . . . .
C9 C -0.2815(5) 0.0080(3) 0.8153(4) 0.0318(12) Uani 1 1 d . . . . .
C10 C -0.3172(5) -0.0029(3) 0.8872(4) 0.0368(14) Uani 1 1 d . . . . .
H10B H -0.3206 -0.0424 0.9051 0.044 Uiso 1 1 calc R U . . .
C11 C -0.3478(5) 0.0416(3) 0.9336(4) 0.0403(15) Uani 1 1 d . . . . .
H11B H -0.3721 0.0327 0.9823 0.048 Uiso 1 1 calc R U . . .
C12 C -0.3427(5) 0.0992(3) 0.9084(4) 0.0429(16) Uani 1 1 d . . . . .
H12B H -0.3654 0.1301 0.9390 0.052 Uiso 1 1 calc R U . . .
C13 C -0.3048(5) 0.1117(3) 0.8389(4) 0.0398(15) Uani 1 1 d . . . . .
H13B H -0.3004 0.1516 0.8228 0.048 Uiso 1 1 calc R U . . .
C14 C -0.2581(5) -0.0413(3) 0.7652(4) 0.0339(13) Uani 1 1 d . . . . .
C15 C 0.0011(5) -0.2070(2) 0.6287(4) 0.0329(13) Uani 1 1 d . . . . .
C16 C 0.1003(5) -0.1940(2) 0.6123(4) 0.0336(13) Uani 1 1 d . . . . .
C17 C 0.1809(5) -0.2360(3) 0.6307(4) 0.0373(14) Uani 1 1 d . . . . .
H17A H 0.2482 -0.2268 0.6211 0.045 Uiso 1 1 calc R U . . .
C18 C 0.1642(6) -0.2905(3) 0.6625(4) 0.0431(16) Uani 1 1 d . . . . .
H18A H 0.2198 -0.3183 0.6754 0.052 Uiso 1 1 calc R U . . .
C19 C 0.0649(6) -0.3040(3) 0.6753(5) 0.0454(16) Uani 1 1 d . . . . .
H19A H 0.0519 -0.3418 0.6952 0.054 Uiso 1 1 calc R U . . .
C20 C -0.0147(5) -0.2629(3) 0.6592(4) 0.0392(15) Uani 1 1 d . . . . .
H20A H -0.0817 -0.2727 0.6691 0.047 Uiso 1 1 calc R U . . .
C21 C 0.1221(5) -0.1382(2) 0.5730(4) 0.0304(12) Uani 1 1 d . . . . .
C22 C 0.2872(6) -0.0118(3) 0.6748(5) 0.0496(18) Uani 1 1 d . . . . .
H22A H 0.2789 -0.0317 0.6231 0.060 Uiso 1 1 calc R U . . .
C23 C 0.3796(6) -0.0190(4) 0.7330(6) 0.067(3) Uani 1 1 d . . . . .
H23A H 0.4337 -0.0436 0.7219 0.080 Uiso 1 1 calc R U . . .
C24 C 0.3923(6) 0.0103(4) 0.8084(6) 0.070(3) Uani 1 1 d . . . . .
H24A H 0.4548 0.0053 0.8503 0.083 Uiso 1 1 calc R U . . .
C25 C 0.3142(6) 0.0462(3) 0.8216(5) 0.0524(19) Uani 1 1 d . . . . .
H25A H 0.3220 0.0677 0.8720 0.063 Uiso 1 1 calc R U . . .
C26 C 0.2220(5) 0.0509(3) 0.7592(5) 0.0426(16) Uani 1 1 d . . . . .
H26A H 0.1671 0.0756 0.7685 0.051 Uiso 1 1 calc R U . . .
C27 C 0.0054(6) 0.1164(3) 0.8333(5) 0.0451(16) Uani 1 1 d . . . . .
H27A H -0.0246 0.1460 0.7945 0.054 Uiso 1 1 calc R U . . .
C28 C 0.0771(6) 0.1327(3) 0.9047(5) 0.0511(18) Uani 1 1 d . . . . .
H28A H 0.0953 0.1729 0.9149 0.061 Uiso 1 1 calc R U . . .
C29 C 0.1215(6) 0.0905(4) 0.9606(5) 0.056(2) Uani 1 1 d . . . . .
H29A H 0.1723 0.1008 1.0093 0.067 Uiso 1 1 calc R U . . .
C30 C 0.0912(6) 0.0325(3) 0.9452(5) 0.0515(19) Uani 1 1 d . . . . .
H30A H 0.1198 0.0024 0.9835 0.062 Uiso 1 1 calc R U . . .
C31 C 0.0184(6) 0.0194(3) 0.8725(4) 0.0428(15) Uani 1 1 d . . . . .
H31A H -0.0027 -0.0204 0.8622 0.051 Uiso 1 1 calc R U . . .
C32 C -0.0203(6) -0.1381(3) 0.8167(4) 0.0438(16) Uani 1 1 d . . . . .
H32A H -0.0921 -0.1476 0.7952 0.053 Uiso 1 1 calc R U . . .
C33 C 0.0232(7) -0.1517(3) 0.8985(5) 0.0513(18) Uani 1 1 d . . . . .
H33A H -0.0179 -0.1698 0.9323 0.062 Uiso 1 1 calc R U . . .
C34 C 0.1272(8) -0.1386(3) 0.9303(5) 0.060(2) Uani 1 1 d . . . . .
H34A H 0.1587 -0.1464 0.9870 0.072 Uiso 1 1 calc R U . . .
C35 C 0.1853(7) -0.1137(3) 0.8783(5) 0.056(2) Uani 1 1 d . . . . .
H35A H 0.2580 -0.1054 0.8981 0.068 Uiso 1 1 calc R U . . .
C36 C 0.1346(6) -0.1010(3) 0.7955(5) 0.0451(16) Uani 1 1 d . . . . .
H36A H 0.1741 -0.0837 0.7598 0.054 Uiso 1 1 calc R U . . .
C37 C -0.3634(5) 0.0193(3) 0.5443(6) 0.0519(19) Uani 1 1 d D . . . .
H37A H -0.3772 -0.0052 0.5903 0.062 Uiso 1 1 calc R U . . .
H37B H -0.3950 -0.0002 0.4909 0.062 Uiso 1 1 calc R U . . .
C38 C -0.4106(6) 0.0800(3) 0.5471(7) 0.070(3) Uani 1 1 d D . . . .
H38A H -0.4867 0.0766 0.5420 0.104 Uiso 1 1 calc R U . . .
H38B H -0.3969 0.1038 0.5011 0.104 Uiso 1 1 calc R U . . .
H38C H -0.3786 0.0990 0.6001 0.104 Uiso 1 1 calc R U . . .
C39 C -0.3431(10) -0.2322(6) 0.6256(8) 0.103(4) Uani 1 1 d . . . . .
H39A H -0.3445 -0.2748 0.6377 0.124 Uiso 1 1 calc R U . . .
H39B H -0.3295 -0.2282 0.5691 0.124 Uiso 1 1 calc R U . . .
C40 C -0.4549(13) -0.2070(7) 0.6232(11) 0.148(7) Uani 1 1 d . . . . .
H40A H -0.5069 -0.2281 0.5812 0.222 Uiso 1 1 calc R U . . .
H40B H -0.4565 -0.1652 0.6091 0.222 Uiso 1 1 calc R U . . .
H40C H -0.4717 -0.2120 0.6779 0.222 Uiso 1 1 calc R U . . .
O10 O -0.2992(9) 0.2456(4) 0.5264(6) 0.050 Uiso 0.577(10) 1 d . U P A 1
H10 H -0.2543 0.2563 0.5000 0.060 Uiso 0.577(10) 1 calc R U P A 1
C41 C -0.2633(10) 0.2660(6) 0.6202(8) 0.050 Uiso 0.577(10) 1 d D U P A 1
H41A H -0.3215 0.2878 0.6361 0.060 Uiso 0.577(10) 1 calc R U P A 1
H41B H -0.2027 0.2931 0.6257 0.060 Uiso 0.577(10) 1 calc R U P A 1
C42 C -0.2300(19) 0.2108(10) 0.6831(13) 0.050 Uiso 0.577(10) 1 d D U P A 1
H42A H -0.2920 0.1865 0.6831 0.075 Uiso 0.577(10) 1 calc R U P A 1
H42B H -0.2012 0.2254 0.7395 0.075 Uiso 0.577(10) 1 calc R U P A 1
H42C H -0.1766 0.1872 0.6646 0.075 Uiso 0.577(10) 1 calc R U P A 1
O10' O -0.2528(12) 0.2499(6) 0.5413(9) 0.050 Uiso 0.423(10) 1 d D U P A 2
H10' H -0.1879 0.2464 0.5613 0.060 Uiso 0.423(10) 1 calc R U P A 2
C41' C -0.3190(13) 0.2263(8) 0.6098(10) 0.050 Uiso 0.423(10) 1 d D U P A 2
H41C H -0.3639 0.1922 0.5881 0.060 Uiso 0.423(10) 1 calc R U P A 2
H41D H -0.3635 0.2578 0.6251 0.060 Uiso 0.423(10) 1 calc R U P A 2
C42' C -0.220(2) 0.2065(14) 0.6937(18) 0.050 Uiso 0.423(10) 1 d . U P A 2
H42D H -0.2152 0.1636 0.6976 0.075 Uiso 0.423(10) 1 calc R U P A 2
H42E H -0.2346 0.2225 0.7450 0.075 Uiso 0.423(10) 1 calc R U P A 2
H42F H -0.1524 0.2222 0.6860 0.075 Uiso 0.423(10) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables 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_site_symmetry_1
_geom_angle_site_symmetry_3
Mn1 Mn1 O1 91.15(12) 3_556 .
Mn1 Mn1 O2 85.41(13) 3_556 .
Mn1 Mn1 O8 47.32(12) 3_556 3_556
Mn1 Mn1 O8 36.70(9) 3_556 .
Mn1 Mn1 N1 124.17(15) 3_556 .
Mn1 Mn1 N7 139.08(14) 3_556 .
O1 Mn1 O2 174.92(18) . .
O1 Mn1 O8 91.30(15) . .
O1 Mn1 O8 90.31(17) . 3_556
O1 Mn1 N1 87.93(19) . .
O1 Mn1 N7 97.37(19) . .
O2 Mn1 O8 83.70(16) . .
O2 Mn1 O8 90.10(17) . 3_556
O2 Mn1 N1 90.91(19) . .
O2 Mn1 N7 87.67(19) . .
O8 Mn1 O8 84.02(16) . 3_556
O8 Mn1 N1 87.49(17) . .
O8 Mn1 N1 171.29(19) 3_556 .
O8 Mn1 N7 170.68(18) . .
O8 Mn1 N7 92.50(17) 3_556 .
N1 Mn1 N7 96.18(19) . .
O1 Mn2 O3 91.77(17) . .
O1 Mn2 O4 175.90(19) . .
O1 Mn2 O7 86.05(16) . .
O1 Mn2 N3 88.13(19) . .
O1 Mn2 N8 97.39(18) . .
O3 Mn2 O4 90.29(18) . .
O3 Mn2 O7 88.17(16) . .
O3 Mn2 N3 172.8(2) . .
O3 Mn2 N8 89.43(19) . .
O4 Mn2 O7 90.48(18) . .
O4 Mn2 N3 89.4(2) . .
O4 Mn2 N8 86.17(19) . .
O7 Mn2 N3 84.69(18) . .
O7 Mn2 N8 175.87(17) . .
N3 Mn2 N8 97.7(2) . .
O1 Mn3 O5 92.06(17) . .
O1 Mn3 O6 176.13(19) . .
O1 Mn3 N5 87.79(18) . .
O1 Mn3 N9 96.50(18) . .
O5 Mn3 O6 89.39(18) . .
O5 Mn3 N5 171.8(2) . .
O5 Mn3 N9 92.4(2) . .
O6 Mn3 N5 90.27(19) . .
O6 Mn3 N9 87.01(18) . .
N5 Mn3 N9 95.8(2) . .
O11 Cl1 O12 110.7(4) . .
O11 Cl1 O13 111.2(4) . .
O11 Cl1 O14 111.8(4) . .
O12 Cl1 O13 111.7(6) . .
O12 Cl1 O14 106.0(7) . .
O13 Cl1 O14 105.3(6) . .
Mn1 O1 Mn2 119.7(2) . .
Mn1 O1 Mn3 119.9(2) . .
Mn2 O1 Mn3 118.3(2) . .
Mn1 O2 C1 119.2(4) . .
Mn2 O3 N1 115.5(3) . .
Mn2 O4 C8 123.5(4) . .
Mn3 O5 N3 114.0(3) . .
Mn3 O6 C15 120.0(4) . .
Mn2 O7 H7A 107.6 . .
Mn2 O7 C37 121.5(4) . .
H7A O7 C37 109.5 . .
Mn1 O8 Mn1 95.98(16) . 3_556
Mn1 O8 N5 113.4(3) 3_556 3_556
Mn1 O8 N5 112.1(3) . 3_556
H9A O9 C39 109.5 . .
Mn1 N1 O3 118.3(3) . .
Mn1 N1 C7 126.8(4) . .
O3 N1 C7 112.6(5) . .
H2A N2 H2B 120.0 . .
H2A N2 C7 120.0 . .
H2B N2 C7 120.0 . .
Mn2 N3 O5 116.4(4) . .
Mn2 N3 C14 128.4(4) . .
O5 N3 C14 113.7(5) . .
H4A N4 H4B 120.0 . .
H4A N4 C14 120.0 . .
H4B N4 C14 120.0 . .
Mn3 N5 O8 115.5(3) . 3_556
Mn3 N5 C21 128.8(4) . .
O8 N5 C21 114.1(5) 3_556 .
H6A N6 H6B 120.0 . .
H6A N6 C21 120.0 . .
H6B N6 C21 120.0 . .
Mn1 N7 C22 120.2(5) . .
Mn1 N7 C26 121.8(4) . .
C22 N7 C26 118.0(6) . .
Mn2 N8 C27 117.1(5) . .
Mn2 N8 C31 125.2(4) . .
C27 N8 C31 117.5(6) . .
Mn3 N9 C32 118.6(5) . .
Mn3 N9 C36 123.8(5) . .
C32 N9 C36 117.6(6) . .
O2 C1 C2 122.4(6) . .
O2 C1 C6 118.9(6) . .
C2 C1 C6 118.7(6) . .
C1 C2 C3 119.2(6) . .
C1 C2 C7 122.6(5) . .
C3 C2 C7 118.2(6) . .
C2 C3 H3A 119.3 . .
C2 C3 C4 121.4(6) . .
H3A C3 C4 119.3 . .
C3 C4 H4C 120.5 . .
C3 C4 C5 119.1(6) . .
H4C C4 C5 120.5 . .
C4 C5 H5B 120.0 . .
C4 C5 C6 120.0(7) . .
H5B C5 C6 120.0 . .
C1 C6 C5 121.6(7) . .
C1 C6 H6C 119.2 . .
C5 C6 H6C 119.2 . .
N1 C7 N2 120.7(6) . .
N1 C7 C2 118.7(5) . .
N2 C7 C2 120.4(5) . .
O4 C8 C9 123.1(5) . .
O4 C8 C13 118.9(6) . .
C9 C8 C13 117.9(6) . .
C8 C9 C10 118.5(5) . .
C8 C9 C14 121.8(6) . .
C10 C9 C14 119.7(6) . .
C9 C10 H10B 118.9 . .
C9 C10 C11 122.3(6) . .
H10B C10 C11 118.9 . .
C10 C11 H11B 120.3 . .
C10 C11 C12 119.4(6) . .
H11B C11 C12 120.3 . .
C11 C12 H12B 120.1 . .
C11 C12 C13 119.8(6) . .
H12B C12 C13 120.1 . .
C8 C13 C12 122.0(6) . .
C8 C13 H13B 119.0 . .
C12 C13 H13B 119.0 . .
N3 C14 N4 120.4(6) . .
N3 C14 C9 119.6(6) . .
N4 C14 C9 119.9(6) . .
O6 C15 C16 123.9(5) . .
O6 C15 C20 117.7(6) . .
C16 C15 C20 118.4(6) . .
C15 C16 C17 119.2(6) . .
C15 C16 C21 122.5(5) . .
C17 C16 C21 118.2(6) . .
C16 C17 H17A 119.3 . .
C16 C17 C18 121.4(6) . .
H17A C17 C18 119.3 . .
C17 C18 H18A 120.5 . .
C17 C18 C19 119.0(6) . .
H18A C18 C19 120.5 . .
C18 C19 H19A 119.7 . .
C18 C19 C20 120.5(6) . .
H19A C19 C20 119.7 . .
C15 C20 C19 121.3(6) . .
C15 C20 H20A 119.3 . .
C19 C20 H20A 119.3 . .
N5 C21 N6 122.5(5) . .
N5 C21 C16 117.4(5) . .
N6 C21 C16 120.1(5) . .
N7 C22 H22A 118.5 . .
N7 C22 C23 123.0(8) . .
H22A C22 C23 118.5 . .
C22 C23 H23A 120.7 . .
C22 C23 C24 118.6(8) . .
H23A C23 C24 120.7 . .
C23 C24 H24A 120.4 . .
C23 C24 C25 119.2(7) . .
H24A C24 C25 120.4 . .
C24 C25 H25A 120.7 . .
C24 C25 C26 118.6(8) . .
H25A C25 C26 120.7 . .
N7 C26 C25 122.5(7) . .
N7 C26 H26A 118.7 . .
C25 C26 H26A 118.7 . .
N8 C27 H27A 118.8 . .
N8 C27 C28 122.4(7) . .
H27A C27 C28 118.8 . .
C27 C28 H28A 120.3 . .
C27 C28 C29 119.3(7) . .
H28A C28 C29 120.3 . .
C28 C29 H29A 120.5 . .
C28 C29 C30 119.1(7) . .
H29A C29 C30 120.5 . .
C29 C30 H30A 120.8 . .
C29 C30 C31 118.5(7) . .
H30A C30 C31 120.8 . .
N8 C31 C30 123.2(7) . .
N8 C31 H31A 118.4 . .
C30 C31 H31A 118.4 . .
N9 C32 H32A 118.1 . .
N9 C32 C33 123.9(7) . .
H32A C32 C33 118.1 . .
C32 C33 H33A 120.6 . .
C32 C33 C34 118.8(8) . .
H33A C33 C34 120.6 . .
C33 C34 H34A 120.6 . .
C33 C34 C35 118.8(7) . .
H34A C34 C35 120.6 . .
C34 C35 H35A 120.6 . .
C34 C35 C36 118.7(8) . .
H35A C35 C36 120.6 . .
N9 C36 C35 122.1(7) . .
N9 C36 H36A 118.9 . .
C35 C36 H36A 118.9 . .
O7 C37 H37A 110.2 . .
O7 C37 H37B 110.2 . .
O7 C37 C38 107.4(6) . .
H37A C37 H37B 108.5 . .
H37A C37 C38 110.2 . .
H37B C37 C38 110.2 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38B 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
O9 C39 H39A 107.8 . .
O9 C39 H39B 107.8 . .
O9 C39 C40 118.2(12) . .
H39A C39 H39B 107.1 . .
H39A C39 C40 107.8 . .
H39B C39 C40 107.8 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
H10 O10 C41 109.5 . .
O10 C41 H41A 109.2 . .
O10 C41 H41B 109.2 . .
O10 C41 C42 112.0(12) . .
H41A C41 H41B 107.9 . .
H41A C41 C42 109.2 . .
H41B C41 C42 109.2 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
H10' O10' C41' 109.5 . .
O10' C41' H41C 111.3 . .
O10' C41' H41D 111.3 . .
O10' C41' C42' 102.6(16) . .
H41C C41' H41D 109.2 . .
H41C C41' C42' 111.3 . .
H41D C41' C42' 111.3 . .
C41' C42' H42D 109.5 . .
C41' C42' H42E 109.5 . .
C41' C42' H42F 109.5 . .
H42D C42' H42E 109.5 . .
H42D C42' H42F 109.5 . .
H42E C42' H42F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 Mn1 3.2253(19) 3_556
Mn1 O1 1.886(4) .
Mn1 O2 1.923(4) .
Mn1 O8 2.384(4) .
Mn1 O8 1.938(4) 3_556
Mn1 N1 1.969(5) .
Mn1 N7 2.293(5) .
Mn2 O1 1.900(4) .
Mn2 O3 1.894(4) .
Mn2 O4 1.889(4) .
Mn2 O7 2.409(4) .
Mn2 N3 1.971(5) .
Mn2 N8 2.333(6) .
Mn3 O1 1.902(4) .
Mn3 O5 1.887(4) .
Mn3 O6 1.892(4) .
Mn3 N5 1.951(5) .
Mn3 N9 2.308(5) .
Cl1 O11 1.431(5) .
Cl1 O12 1.383(6) .
Cl1 O13 1.397(7) .
Cl1 O14 1.411(8) .
O2 C1 1.359(7) .
O3 N1 1.396(6) .
O4 C8 1.330(7) .
O5 N3 1.401(6) .
O6 C15 1.345(7) .
O7 H7A 0.840 .
O7 C37 1.471(7) .
O8 Mn1 1.938(4) 3_556
O8 N5 1.414(6) 3_556
O9 H9A 0.840 .
O9 C39 1.352(12) .
N1 C7 1.311(7) .
N2 H2A 0.880 .
N2 H2B 0.880 .
N2 C7 1.338(7) .
N3 C14 1.304(8) .
N4 H4A 0.880 .
N4 H4B 0.880 .
N4 C14 1.336(8) .
N5 O8 1.414(6) 3_556
N5 C21 1.316(7) .
N6 H6A 0.880 .
N6 H6B 0.880 .
N6 C21 1.320(8) .
N7 C22 1.337(9) .
N7 C26 1.330(9) .
N8 C27 1.356(8) .
N8 C31 1.333(8) .
N9 C32 1.336(9) .
N9 C36 1.337(9) .
C1 C2 1.411(9) .
C1 C6 1.384(9) .
C2 C3 1.394(8) .
C2 C7 1.470(9) .
C3 H3A 0.950 .
C3 C4 1.383(9) .
C4 H4C 0.950 .
C4 C5 1.393(10) .
C5 H5B 0.950 .
C5 C6 1.382(9) .
C6 H6C 0.950 .
C8 C9 1.424(8) .
C8 C13 1.404(9) .
C9 C10 1.389(9) .
C9 C14 1.466(8) .
C10 H10B 0.950 .
C10 C11 1.381(9) .
C11 H11B 0.950 .
C11 C12 1.382(10) .
C12 H12B 0.950 .
C12 C13 1.375(10) .
C13 H13B 0.950 .
C15 C16 1.412(9) .
C15 C20 1.400(8) .
C16 C17 1.403(8) .
C16 C21 1.481(8) .
C17 H17A 0.950 .
C17 C18 1.383(9) .
C18 H18A 0.950 .
C18 C19 1.391(10) .
C19 H19A 0.950 .
C19 C20 1.380(9) .
C20 H20A 0.950 .
C22 H22A 0.950 .
C22 C23 1.373(10) .
C23 H23A 0.950 .
C23 C24 1.388(13) .
C24 H24A 0.950 .
C24 C25 1.361(12) .
C25 H25A 0.950 .
C25 C26 1.401(9) .
C26 H26A 0.950 .
C27 H27A 0.950 .
C27 C28 1.381(10) .
C28 H28A 0.950 .
C28 C29 1.369(11) .
C29 H29A 0.950 .
C29 C30 1.386(11) .
C30 H30A 0.950 .
C30 C31 1.385(10) .
C31 H31A 0.950 .
C32 H32A 0.950 .
C32 C33 1.377(10) .
C33 H33A 0.950 .
C33 C34 1.373(12) .
C34 H34A 0.950 .
C34 C35 1.385(12) .
C35 H35A 0.950 .
C35 C36 1.408(10) .
C36 H36A 0.950 .
C37 H37A 0.990 .
C37 H37B 0.990 .
C37 C38 1.518(9) .
C38 H38A 0.980 .
C38 H38B 0.980 .
C38 H38C 0.980 .
C39 H39A 0.990 .
C39 H39B 0.990 .
C39 C40 1.559(17) .
C40 H40A 0.980 .
C40 H40B 0.980 .
C40 H40C 0.980 .
O10 H10 0.840 .
O10 C41 1.582(16) .
C41 H41A 0.990 .
C41 H41B 0.990 .
C41 C42 1.627(16) .
C42 H42A 0.980 .
C42 H42B 0.980 .
C42 H42C 0.980 .
O10' H10' 0.840 .
O10' C41' 1.658(16) .
C41' H41C 0.990 .
C41' H41D 0.990 .
C41' C42' 1.73(3) .
C42' H42D 0.980 .
C42' H42E 0.980 .
C42' H42F 0.980 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7A O2 0.84 2.19 3.024(6) 170.5 3_556
O9 H9A O6 0.84 2.10 2.931(7) 169.0 .
N2 H2B Cl1 0.88 2.98 3.704(5) 141.3 4_566
N2 H2B O11 0.88 2.15 2.950(7) 151.4 4_566
N4 H4A O9 0.88 2.25 3.120(8) 169.9 .
N4 H4B O13 0.88 2.15 2.995(9) 161.6 3_556
N6 H6A O7 0.88 2.11 2.992(7) 175.2 3_556
N6 H6B O10 0.88 2.22 3.072(11) 163.6 3_556
N6 H6B O10' 0.88 2.20 3.001(15) 150.5 3_556
C27 H27A O3 0.95 2.55 3.068(8) 114.6 .
C38 H38C O4 0.98 2.46 3.274(11) 140.0 .
O10 H10 O14 0.84 2.51 3.038(14) 122.0 4_566
C41 H41B O14 0.99 2.13 2.904(17) 134.2 4_566
C42 H42B O9 0.98 2.14 2.93(3) 137.3 2_456
C42 H42C O3 0.98 2.19 3.12(2) 159.4 .
C42 H42C N2 0.98 2.57 3.34(3) 135.6 .
O10' H10' N2 0.84 2.61 3.429(17) 165.5 .
C42' H42D O3 0.98 2.40 3.03(3) 121.0 .
C42' H42D O4 0.98 1.93 2.89(3) 163.4 .
C42' H42E O9 0.98 2.01 2.89(4) 149.4 2_456
C42' H42F N2 0.98 2.44 3.30(4) 147.1 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Mn1 Mn1 O1 Mn2 -113.1(2) 3_556
Mn1 Mn1 O1 Mn3 49.8(2) 3_556
O8 Mn1 O1 Mn2 -76.4(2) .
O8 Mn1 O1 Mn2 -160.5(2) 3_556
O8 Mn1 O1 Mn3 86.5(2) .
O8 Mn1 O1 Mn3 2.5(2) 3_556
N1 Mn1 O1 Mn2 11.0(2) .
N1 Mn1 O1 Mn3 174.0(3) .
N7 Mn1 O1 Mn2 107.0(2) .
N7 Mn1 O1 Mn3 -90.1(2) .
O1 Mn2 O3 N1 -18.1(4) .
O4 Mn2 O3 N1 165.5(4) .
O7 Mn2 O3 N1 -104.1(4) .
N8 Mn2 O3 N1 79.3(4) .
O3 Mn2 O4 C8 -149.0(5) .
O7 Mn2 O4 C8 122.8(5) .
N3 Mn2 O4 C8 38.1(5) .
N8 Mn2 O4 C8 -59.6(5) .
O1 Mn3 O5 N3 -26.0(4) .
O6 Mn3 O5 N3 157.6(4) .
N9 Mn3 O5 N3 70.6(4) .
O5 Mn3 O6 C15 -146.6(4) .
N5 Mn3 O6 C15 41.6(4) .
N9 Mn3 O6 C15 -54.2(5) .
Mn2 O3 N1 Mn1 30.7(5) .
Mn2 O3 N1 C7 -165.4(4) .
Mn3 O5 N3 Mn2 39.4(5) .
Mn3 O5 N3 C14 -153.2(4) .
Mn1 O2 C1 C2 -41.5(7) .
Mn1 O2 C1 C6 137.6(5) .
O2 C1 C2 C3 -179.6(6) .
O2 C1 C2 C7 1.3(9) .
C6 C1 C2 C3 1.2(9) .
C6 C1 C2 C7 -177.9(6) .
C1 C2 C3 C4 -3.2(10) .
C7 C2 C3 C4 176.0(6) .
C2 C3 C4 C5 3.0(11) .
C3 C4 C5 C6 -0.9(12) .
C4 C5 C6 C1 -1.1(12) .
O2 C1 C6 C5 -178.3(7) .
C2 C1 C6 C5 0.9(11) .
Mn1 N1 C7 N2 164.2(5) .
Mn1 N1 C7 C2 -20.2(8) .
O3 N1 C7 N2 1.9(8) .
O3 N1 C7 C2 177.5(5) .
C1 C2 C7 N1 31.7(9) .
C1 C2 C7 N2 -152.8(6) .
C3 C2 C7 N1 -147.5(6) .
C3 C2 C7 N2 28.1(9) .
Mn2 O4 C8 C9 -33.7(8) .
Mn2 O4 C8 C13 147.8(5) .
O4 C8 C9 C10 178.4(6) .
O4 C8 C9 C14 -3.9(9) .
C13 C8 C9 C10 -3.0(9) .
C13 C8 C9 C14 174.7(6) .
C8 C9 C10 C11 2.6(9) .
C14 C9 C10 C11 -175.1(6) .
C9 C10 C11 C12 -0.3(10) .
C10 C11 C12 C13 -1.7(10) .
C11 C12 C13 C8 1.2(10) .
O4 C8 C13 C12 179.8(6) .
C9 C8 C13 C12 1.1(10) .
Mn2 N3 C14 N4 171.2(5) .
Mn2 N3 C14 C9 -8.4(9) .
O5 N3 C14 N4 5.7(8) .
O5 N3 C14 C9 -173.9(5) .
C8 C9 C14 N3 25.2(9) .
C8 C9 C14 N4 -154.4(6) .
C10 C9 C14 N3 -157.1(6) .
C10 C9 C14 N4 23.3(9) .
Mn3 O6 C15 C16 -36.5(8) .
Mn3 O6 C15 C20 145.5(5) .
O6 C15 C16 C17 179.0(6) .
O6 C15 C16 C21 -3.6(10) .
C20 C15 C16 C17 -3.0(9) .
C20 C15 C16 C21 174.4(6) .
C15 C16 C17 C18 1.7(10) .
C21 C16 C17 C18 -175.8(6) .
C16 C17 C18 C19 0.9(10) .
C17 C18 C19 C20 -2.3(11) .
C18 C19 C20 C15 0.9(11) .
O6 C15 C20 C19 179.8(6) .
C16 C15 C20 C19 1.7(10) .
Mn3 N5 C21 N6 171.9(4) .
Mn3 N5 C21 C16 -7.3(8) .
O8 N5 C21 N6 6.9(8) 3_556
O8 N5 C21 C16 -172.3(5) 3_556
C15 C16 C21 N5 26.4(9) .
C15 C16 C21 N6 -152.9(6) .
C17 C16 C21 N5 -156.2(6) .
C17 C16 C21 N6 24.6(9) .
Mn1 N7 C22 C23 179.7(7) .
C26 N7 C22 C23 1.8(11) .
N7 C22 C23 C24 -0.5(14) .
C22 C23 C24 C25 -1.5(15) .
C23 C24 C25 C26 2.0(14) .
Mn1 N7 C26 C25 -179.2(5) .
C22 N7 C26 C25 -1.3(10) .
C24 C25 C26 N7 -0.6(12) .
Mn2 N8 C27 C28 -173.8(6) .
C31 N8 C27 C28 1.3(11) .
N8 C27 C28 C29 0.5(12) .
C27 C28 C29 C30 -1.7(13) .
C28 C29 C30 C31 1.3(13) .
Mn2 N8 C31 C30 172.9(6) .
C27 N8 C31 C30 -1.8(11) .
C29 C30 C31 N8 0.5(12) .
Mn3 N9 C32 C33 -176.4(5) .
C36 N9 C32 C33 2.3(10) .
N9 C32 C33 C34 -0.4(11) .
C32 C33 C34 C35 -1.9(11) .
C33 C34 C35 C36 2.2(11) .
Mn3 N9 C36 C35 176.7(5) .
C32 N9 C36 C35 -1.9(10) .
C34 C35 C36 N9 -0.3(11) .
Mn2 O7 C37 C38 81.5(7) .
