#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:20:24 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179964 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/58/7025895.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_7025895
loop_
_publ_author_name
'Haryono, Marco'
'Kalisz, Marguerite'
'Sibille, Romain'
'Lescouëzec, Rodrigue'
'Fave, Claire'
'Trippe-Allard, Gaëlle'
'Li, Yanling'
'Seuleiman, Mannan'
'Rousselière, Hélène'
'Balkhy, Abdel Majid'
'Lacroix, Jean-Christophe'
'Journaux, Yves'
_publ_section_title
;
 One dimensional assembly of Mn₆ single molecule magnets linked by
 oligothiophene bridges.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4751
_journal_page_last               4756
_journal_paper_doi               10.1039/c0dt00043d
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C36 H43 Mn3 N3 O12 S, C2 H6 O'
_chemical_formula_sum            'C38 H49 Mn3 N3 O13 S'
_chemical_formula_weight         952.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.797(13)
_cell_angle_beta                 93.295(11)
_cell_angle_gamma                110.925(11)
_cell_formula_units_Z            2
_cell_length_a                   12.5136(13)
_cell_length_b                   13.188(2)
_cell_length_c                   14.988(2)
_cell_measurement_reflns_used    207
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     2248.5(6)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Giacovazzo, 1993)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40264
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             986
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         12652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0541P)²+0.0493P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                9212
_reflns_number_total             12652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00043d.txt
_cod_data_source_block           mhp042
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7025895
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.04763(2) 0.59530(2) 0.095638(17) 0.01432(7) Uani 1 1 d . . .
Mn2 Mn 0.27771(2) 0.55311(2) 0.170651(18) 0.01771(7) Uani 1 1 d . C .
Mn3 Mn 0.02361(2) 0.35581(2) 0.145095(19) 0.01697(7) Uani 1 1 d . . .
S1 S 0.03424(6) 0.84511(5) 0.46412(4) 0.03833(14) Uani 1 1 d . . .
O1 O 0.11512(10) 0.50491(9) 0.14274(8) 0.0162(2) Uani 1 1 d . . .
O2 O 0.15651(10) 0.32140(10) 0.17675(9) 0.0229(3) Uani 1 1 d . C .
O3 O -0.07429(11) 0.20868(10) 0.14198(9) 0.0245(3) Uani 1 1 d . . .
O4 O -0.09853(10) 0.46607(9) 0.05317(8) 0.0165(2) Uani 1 1 d . . .
O5 O -0.00484(10) 0.68347(9) 0.02945(8) 0.0180(3) Uani 1 1 d . . .
O6 O 0.29885(10) 0.68923(10) 0.13068(9) 0.0221(3) Uani 1 1 d . . .
O7 O 0.43990(10) 0.59616(11) 0.19422(9) 0.0248(3) Uani 1 1 d . . .
O8 O -0.01593(11) 0.65737(11) 0.21552(9) 0.0254(3) Uani 1 1 d . . .
O9 O 0.05825(13) 0.64227(11) 0.35099(9) 0.0336(3) Uani 1 1 d . . .
O10 O 0.27629(12) 0.44640(11) 0.03173(9) 0.0280(3) Uani 1 1 d . . .
H10A H 0.3209 0.4184 0.0059 0.042 Uiso 1 1 d R . .
H10B H 0.2207 0.4342 -0.0101 0.042 Uiso 1 1 d R . .
O11 O 0.27107(13) 0.63682(12) 0.31723(10) 0.0352(3) Uani 1 1 d . . .
H110 H 0.1992 0.6341 0.3286 0.053 Uiso 1 1 d R C .
O12 O 0.00379(13) 0.41743(11) 0.29062(9) 0.0295(3) Uani 1 1 d . B .
H120 H 0.0205 0.4858 0.3079 0.044 Uiso 1 1 d R . .
N1 N 0.25827(12) 0.41087(12) 0.21343(10) 0.0200(3) Uani 1 1 d . . .
N2 N -0.11641(12) 0.38583(11) 0.10698(9) 0.0158(3) Uani 1 1 d . . .
N3 N 0.20392(12) 0.71941(12) 0.12521(10) 0.0180(3) Uani 1 1 d . . .
C1 C -0.17310(16) 0.18549(15) 0.17855(13) 0.0234(4) Uani 1 1 d . . .
C2 C -0.20763(19) 0.09396(17) 0.22141(15) 0.0348(5) Uani 1 1 d . . .
H2 H -0.1631 0.0505 0.2212 0.042 Uiso 1 1 calc R . .
C3 C -0.3066(2) 0.0680(2) 0.26371(18) 0.0451(6) Uani 1 1 d . . .
H3 H -0.3270 0.0082 0.2922 0.054 Uiso 1 1 calc R . .
C4 C -0.3758(2) 0.1305(2) 0.26393(17) 0.0418(6) Uani 1 1 d . . .
H4 H -0.4411 0.1138 0.2936 0.050 Uiso 1 1 calc R . .
C5 C -0.34595(17) 0.21845(18) 0.21914(15) 0.0342(5) Uani 1 1 d . . .
H5 H -0.3932 0.2591 0.2182 0.041 Uiso 1 1 calc R . .
C6 C -0.24583(16) 0.24732(15) 0.17522(13) 0.0236(4) Uani 1 1 d . . .
C7 C -0.22121(15) 0.33801(15) 0.12467(12) 0.0195(4) Uani 1 1 d . . .
C8 C -0.31675(16) 0.37475(16) 0.09562(14) 0.0268(4) Uani 1 1 d . . .
H8A H -0.3909 0.3149 0.0918 0.032 Uiso 1 1 calc R . .
H8B H -0.3086 0.3908 0.0353 0.032 Uiso 1 1 calc R . .
C9 C -0.3132(2) 0.4791(2) 0.16405(16) 0.0415(5) Uani 1 1 d . . .
H9A H -0.3188 0.4640 0.2242 0.062 Uiso 1 1 calc R . .
H9B H -0.3767 0.4986 0.1457 0.062 Uiso 1 1 calc R . .
H9C H -0.2418 0.5397 0.1649 0.062 Uiso 1 1 calc R . .
C10 C 0.02053(15) 0.79298(14) 0.06775(12) 0.0182(3) Uani 1 1 d . . .
C11 C -0.06317(16) 0.83709(15) 0.04952(13) 0.0238(4) Uani 1 1 d . . .
H11 H -0.1324 0.7912 0.0128 0.029 Uiso 1 1 calc R . .
C12 C -0.04431(18) 0.94850(16) 0.08549(14) 0.0286(4) Uani 1 1 d . . .
H12 H -0.1006 0.9764 0.0726 0.034 Uiso 1 1 calc R . .
C13 C 0.05900(18) 1.01797(16) 0.14080(15) 0.0310(5) Uani 1 1 d . . .
H13 H 0.0710 1.0917 0.1666 0.037 Uiso 1 1 calc R . .
C14 C 0.14358(17) 0.97633(15) 0.15696(14) 0.0284(4) Uani 1 1 d . . .
H14 H 0.2129 1.0238 0.1927 0.034 Uiso 1 1 calc R . .
C15 C 0.12836(15) 0.86344(14) 0.12083(13) 0.0208(4) Uani 1 1 d . . .
C16 C 0.22492(15) 0.82577(14) 0.13616(13) 0.0206(4) Uani 1 1 d . . .
C17 C 0.34926(16) 0.90813(15) 0.15658(15) 0.0294(5) Uani 1 1 d . . .
H17A H 0.3524 0.9785 0.1929 0.035 Uiso 1 1 calc R . .
H17B H 0.3951 0.8799 0.1920 0.035 Uiso 1 1 calc R . .
C18 C 0.3993(2) 0.9266(2) 0.0685(2) 0.0539(7) Uani 1 1 d . . .
H18A H 0.4032 0.8586 0.0354 0.081 Uiso 1 1 calc R . .
H18B H 0.4754 0.9835 0.0828 0.081 Uiso 1 1 calc R . .
H18C H 0.3508 0.9495 0.0315 0.081 Uiso 1 1 calc R . .
C19 C 0.49396(15) 0.57895(16) 0.26692(13) 0.0231(4) Uani 1 1 d . C .
C20 C 0.60255(17) 0.65962(18) 0.30828(15) 0.0329(5) Uani 1 1 d . . .
H20 H 0.6324 0.7246 0.2869 0.039 Uiso 1 1 calc R . .
C21 C 0.66555(19) 0.6444(2) 0.37965(15) 0.0408(6) Uani 1 1 d . . .
H21 H 0.7373 0.6987 0.4053 0.049 Uiso 1 1 calc R . .
C22 C 0.62194(19) 0.5476(2) 0.41368(16) 0.0432(6) Uani 1 1 d . . .
H22 H 0.6641 0.5375 0.4621 0.052 Uiso 1 1 calc R . .
C23 C 0.51482(18) 0.4670(2) 0.37415(15) 0.0357(5) Uani 1 1 d . C .
H23 H 0.4863 0.4027 0.3966 0.043 Uiso 1 1 calc R . .
C24 C 0.44783(16) 0.47970(17) 0.30092(13) 0.0262(4) Uani 1 1 d . . .
C25 C 0.33554(16) 0.38891(15) 0.26060(13) 0.0229(4) Uani 1 1 d . C .
C26 C 0.30949(18) 0.27071(17) 0.27228(15) 0.0329(5) Uani 1 1 d . . .
H26A H 0.3818 0.2621 0.2869 0.039 Uiso 1 1 calc R C .
H26B H 0.2713 0.2192 0.2145 0.039 Uiso 1 1 calc R . .
C27 C 0.2340(3) 0.2396(2) 0.34657(18) 0.0555(7) Uani 1 1 d . C .
H27A H 0.2741 0.2857 0.4051 0.083 Uiso 1 1 calc R . .
H27B H 0.2169 0.1629 0.3475 0.083 Uiso 1 1 calc R . .
H27C H 0.1633 0.2506 0.3340 0.083 Uiso 1 1 calc R . .
C28 C 0.01341(16) 0.68847(15) 0.30134(13) 0.0231(4) Uani 1 1 d . . .
C29 C -0.00660(17) 0.79058(15) 0.34694(12) 0.0247(4) Uani 1 1 d . . .
C30 C -0.0502(2) 0.85460(17) 0.30757(14) 0.0350(5) Uani 1 1 d . . .
H30 H -0.0767 0.8384 0.2453 0.042 Uiso 1 1 calc R . .
C31 C -0.0514(2) 0.94905(19) 0.37096(15) 0.0430(6) Uani 1 1 d . . .
H31 H -0.0795 1.0003 0.3544 0.052 Uiso 1 1 calc R . .
C32 C -0.0069(2) 0.95692(16) 0.45878(13) 0.0306(5) Uani 1 1 d . . .
C33 C -0.0051(2) 0.37104(19) 0.37072(14) 0.0388(5) Uani 1 1 d . . .
H33A H 0.0654 0.4101 0.4135 0.047 Uiso 0.65 1 calc PR A 1
H33B H -0.0151 0.2932 0.3534 0.047 Uiso 0.65 1 calc PR A 1
H33C H -0.0119 0.2942 0.3522 0.047 Uiso 0.35 1 d PR A 2
H33D H -0.0751 0.3710 0.3953 0.047 Uiso 0.35 1 d PR A 2
C34A C -0.1070(4) 0.3814(4) 0.4163(3) 0.0576(12) Uani 0.65 1 d P B 1
H34A H -0.1017 0.4572 0.4265 0.086 Uiso 0.65 1 calc PR B 1
H34B H -0.1063 0.3597 0.4739 0.086 Uiso 0.65 1 calc PR B 1
H34C H -0.1775 0.3339 0.3773 0.086 Uiso 0.65 1 calc PR B 1
C34B C 0.0980(7) 0.4327(6) 0.4459(5) 0.054(2) Uani 0.35 1 d P B 2
H34D H 0.1684 0.4432 0.4197 0.081 Uiso 0.35 1 calc PR B 2
H34E H 0.0939 0.3898 0.4916 0.081 Uiso 0.35 1 calc PR B 2
H34F H 0.0966 0.5039 0.4736 0.081 Uiso 0.35 1 calc PR B 2
C35A C 0.3553(7) 0.7575(7) 0.3555(5) 0.0473(19) Uiso 0.40 1 d P C 4
H35A H 0.3205 0.8097 0.3442 0.057 Uiso 0.40 1 calc PR C 4
H35B H 0.4257 0.7726 0.3275 0.057 Uiso 0.40 1 calc PR C 4
C36A C 0.3811(10) 0.7671(9) 0.4615(8) 0.097(3) Uiso 0.40 1 d P C 4
H36A H 0.3118 0.7259 0.4835 0.146 Uiso 0.40 1 calc PR C 4
H36B H 0.4083 0.8440 0.4930 0.146 Uiso 0.40 1 calc PR C 4
H36C H 0.4391 0.7374 0.4725 0.146 Uiso 0.40 1 calc PR C 4
C35B C 0.3488(5) 0.7320(5) 0.3757(4) 0.0510(14) Uiso 0.60 1 d P C 5
H35C H 0.3132 0.7865 0.3888 0.061 Uiso 0.60 1 calc PR C 5
H35D H 0.4156 0.7633 0.3455 0.061 Uiso 0.60 1 calc PR C 5
C36B C 0.3893(7) 0.7092(6) 0.4675(5) 0.100(2) Uiso 0.60 1 d P C 5
H36D H 0.3233 0.6746 0.4961 0.150 Uiso 0.60 1 calc PR C 5
H36E H 0.4386 0.7783 0.5075 0.150 Uiso 0.60 1 calc PR C 5
H36F H 0.4311 0.6607 0.4554 0.150 Uiso 0.60 1 calc PR C 5
O13 O 0.43110(14) 0.35608(14) -0.04270(12) 0.0476(4) Uani 1 1 d . . .
H130 H 0.4708 0.3786 -0.0844 0.071 Uiso 1 1 d R . .
C37 C 0.3863(2) 0.2367(2) -0.0682(2) 0.0593(8) Uani 1 1 d . . .
H37A H 0.4434 0.2116 -0.0957 0.071 Uiso 1 1 calc R . .
H37B H 0.3177 0.2103 -0.1130 0.071 Uiso 1 1 calc R . .
C38 C 0.3570(2) 0.1906(3) 0.0154(3) 0.0827(12) Uani 1 1 d . . .
H38A H 0.4258 0.2144 0.0584 0.124 Uiso 1 1 calc R . .
H38B H 0.3247 0.1107 -0.0019 0.124 Uiso 1 1 calc R . .
H38C H 0.3019 0.2171 0.0431 0.124 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
S S 0.1246 0.1234 '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
O1 Mn1 O5 169.37(5) . .
O1 Mn1 O4 90.59(5) . .
O5 Mn1 O4 91.45(5) . .
O1 Mn1 N3 87.98(5) . .
O5 Mn1 N3 88.71(6) . .
O4 Mn1 N3 172.92(6) . .
O1 Mn1 O8 100.27(5) . .
O5 Mn1 O8 90.04(5) . .
O4 Mn1 O8 92.74(5) . .
N3 Mn1 O8 94.34(6) . .
O1 Mn1 O4 88.32(5) . 2_565
O5 Mn1 O4 81.51(5) . 2_565
O4 Mn1 O4 84.32(5) . 2_565
N3 Mn1 O4 88.70(5) . 2_565
O8 Mn1 O4 170.96(5) . 2_565
O7 Mn2 O1 177.48(5) . .
O7 Mn2 O6 90.02(5) . .
O1 Mn2 O6 90.91(5) . .
O7 Mn2 N1 89.06(6) . .
O1 Mn2 N1 90.01(5) . .
O6 Mn2 N1 179.07(6) . .
O7 Mn2 O10 89.86(6) . .
O1 Mn2 O10 87.71(5) . .
O6 Mn2 O10 97.38(5) . .
N1 Mn2 O10 82.76(6) . .
O7 Mn2 O11 91.46(6) . .
O1 Mn2 O11 90.86(5) . .
O6 Mn2 O11 90.76(6) . .
N1 Mn2 O11 89.12(6) . .
O10 Mn2 O11 171.75(5) . .
O3 Mn3 O1 176.29(5) . .
O3 Mn3 O2 90.29(6) . .
O1 Mn3 O2 93.01(5) . .
O3 Mn3 N2 88.25(6) . .
O1 Mn3 N2 88.38(5) . .
O2 Mn3 N2 177.33(6) . .
O3 Mn3 O12 93.24(6) . .
O1 Mn3 O12 88.16(5) . .
O2 Mn3 O12 94.74(6) . .
N2 Mn3 O12 87.57(6) . .
C29 S1 C32 91.89(9) . .
Mn2 O1 Mn1 120.70(6) . .
Mn2 O1 Mn3 118.24(6) . .
Mn1 O1 Mn3 120.37(6) . .
N1 O2 Mn3 116.75(9) . .
C1 O3 Mn3 121.75(11) . .
N2 O4 Mn1 112.83(9) . .
N2 O4 Mn1 112.07(8) . 2_565
Mn1 O4 Mn1 95.68(5) . 2_565
C10 O5 Mn1 119.65(10) . .
N3 O6 Mn2 116.81(10) . .
C19 O7 Mn2 123.69(12) . .
C28 O8 Mn1 139.04(12) . .
Mn2 O10 H10A 137.2 . .
Mn2 O10 H10B 116.8 . .
H10A O10 H10B 105.7 . .
C35B O11 Mn2 130.9(3) . .
C35A O11 Mn2 118.1(3) . .
C35B O11 H110 106.2 . .
C35A O11 H110 106.9 . .
Mn2 O11 H110 114.2 . .
C33 O12 Mn3 133.65(12) . .
C33 O12 H120 107.9 . .
Mn3 O12 H120 116.5 . .
C25 N1 O2 115.94(14) . .
C25 N1 Mn2 128.04(13) . .
O2 N1 Mn2 115.28(10) . .
C7 N2 O4 117.19(14) . .
C7 N2 Mn3 127.30(12) . .
O4 N2 Mn3 115.49(10) . .
C16 N3 O6 116.68(14) . .
C16 N3 Mn1 126.33(12) . .
O6 N3 Mn1 116.94(10) . .
O3 C1 C2 118.17(17) . .
O3 C1 C6 123.25(16) . .
C2 C1 C6 118.57(18) . .
C3 C2 C1 121.1(2) . .
C3 C2 H2 119.4 . .
C1 C2 H2 119.4 . .
C2 C3 C4 120.7(2) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C3 C4 C5 119.3(2) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
C4 C5 C6 121.6(2) . .
C4 C5 H5 119.2 . .
C6 C5 H5 119.2 . .
C5 C6 C1 118.60(18) . .
C5 C6 C7 119.45(17) . .
C1 C6 C7 121.93(16) . .
N2 C7 C6 119.08(16) . .
N2 C7 C8 120.96(16) . .
C6 C7 C8 119.95(16) . .
C7 C8 C9 111.08(16) . .
C7 C8 H8A 109.4 . .
C9 C8 H8A 109.4 . .
C7 C8 H8B 109.4 . .
C9 C8 H8B 109.4 . .
H8A C8 H8B 108.0 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O5 C10 C11 117.25(15) . .
O5 C10 C15 122.86(15) . .
C11 C10 C15 119.83(15) . .
C12 C11 C10 121.15(17) . .
C12 C11 H11 119.4 . .
C10 C11 H11 119.4 . .
C13 C12 C11 119.93(17) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C14 C13 C12 119.44(17) . .
C14 C13 H13 120.3 . .
C12 C13 H13 120.3 . .
C13 C14 C15 122.44(17) . .
C13 C14 H14 118.8 . .
C15 C14 H14 118.8 . .
C10 C15 C14 117.13(16) . .
C10 C15 C16 123.09(15) . .
C14 C15 C16 119.73(16) . .
N3 C16 C15 119.70(15) . .
N3 C16 C17 119.17(16) . .
C15 C16 C17 120.93(15) . .
C18 C17 C16 110.78(18) . .
C18 C17 H17A 109.5 . .
C16 C17 H17A 109.5 . .
C18 C17 H17B 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 108.1 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O7 C19 C20 118.52(18) . .
O7 C19 C24 122.51(16) . .
C20 C19 C24 118.90(18) . .
C21 C20 C19 121.6(2) . .
C21 C20 H20 119.2 . .
C19 C20 H20 119.2 . .
C20 C21 C22 120.3(2) . .
C20 C21 H21 119.8 . .
C22 C21 H21 119.8 . .
C23 C22 C21 119.1(2) . .
C23 C22 H22 120.4 . .
C21 C22 H22 120.4 . .
C22 C23 C24 122.1(2) . .
C22 C23 H23 118.9 . .
C24 C23 H23 118.9 . .
C23 C24 C19 117.95(18) . .
C23 C24 C25 119.13(18) . .
C19 C24 C25 122.88(17) . .
N1 C25 C24 119.41(17) . .
N1 C25 C26 119.59(17) . .
C24 C25 C26 121.00(16) . .
C25 C26 C27 113.89(19) . .
C25 C26 H26A 108.8 . .
C27 C26 H26A 108.8 . .
C25 C26 H26B 108.8 . .
C27 C26 H26B 108.8 . .
H26A C26 H26B 107.7 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O8 C28 O9 126.09(17) . .
O8 C28 C29 115.79(17) . .
O9 C28 C29 118.12(16) . .
C30 C29 C28 128.26(17) . .
C30 C29 S1 111.09(14) . .
C28 C29 S1 120.58(14) . .
C29 C30 C31 113.30(18) . .
C29 C30 H30 123.4 . .
C31 C30 H30 123.4 . .
C32 C31 C30 113.25(19) . .
C32 C31 H31 123.4 . .
C30 C31 H31 123.4 . .
C31 C32 C32 128.5(2) . 2_576
C31 C32 S1 110.46(14) . .
C32 C32 S1 121.0(2) 2_576 .
O12 C33 C34A 109.9(2) . .
O12 C33 C34B 113.9(3) . .
C34A C33 C34B 104.0(4) . .
O12 C33 H33A 109.7 . .
C34A C33 H33A 109.7 . .
O12 C33 H33B 109.7 . .
C34A C33 H33B 109.7 . .
C34B C33 H33B 109.5 . .
H33A C33 H33B 108.2 . .
O12 C33 H33C 108.3 . .
C34A C33 H33C 112.2 . .
C34B C33 H33C 108.6 . .
H33A C33 H33C 107.0 . .
O12 C33 H33D 108.9 . .
C34B C33 H33D 109.3 . .
H33A C33 H33D 115.0 . .
H33B C33 H33D 105.2 . .
H33C C33 H33D 107.7 . .
C33 C34A H34A 109.5 . .
H33D C34A H34A 116.2 . .
C33 C34A H34B 109.5 . .
H33D C34A H34B 112.0 . .
C33 C34A H34C 109.5 . .
H33D C34A H34C 99.7 . .
C33 C34B H34D 109.5 . .
C33 C34B H34E 109.5 . .
H34D C34B H34E 109.5 . .
C33 C34B H34F 109.5 . .
H34D C34B H34F 109.5 . .
H34E C34B H34F 109.5 . .
O11 C35A C36A 105.0(6) . .
O11 C35A H35A 110.7 . .
C36A C35A H35A 110.7 . .
O11 C35A H35B 110.7 . .
C36A C35A H35B 110.7 . .
H35A C35A H35B 108.8 . .
C35A C36A H36A 109.5 . .
C35A C36A H36B 109.5 . .
H36A C36A H36B 109.5 . .
C35A C36A H36C 109.5 . .
H36A C36A H36C 109.5 . .
H36B C36A H36C 109.5 . .
O11 C35B C36B 112.5(5) . .
O11 C35B H35C 109.1 . .
C36B C35B H35C 109.1 . .
O11 C35B H35D 109.1 . .
C36B C35B H35D 109.1 . .
H35C C35B H35D 107.8 . .
C35B C36B H36D 109.5 . .
C35B C36B H36E 109.5 . .
H36D C36B H36E 109.5 . .
C35B C36B H36F 109.5 . .
H36D C36B H36F 109.5 . .
H36E C36B H36F 109.5 . .
C37 O13 H130 106.2 . .
O13 C37 C38 109.4(3) . .
O13 C37 H37A 109.8 . .
C38 C37 H37A 109.8 . .
O13 C37 H37B 109.8 . .
C38 C37 H37B 109.8 . .
H37A C37 H37B 108.2 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 1.8970(12) .
Mn1 O5 1.9156(12) .
Mn1 O4 1.9718(12) .
Mn1 N3 2.0106(15) .
Mn1 O8 2.1470(13) .
Mn1 O4 2.4271(13) 2_565
Mn2 O7 1.8936(12) .
Mn2 O1 1.8967(12) .
Mn2 O6 1.9322(13) .
Mn2 N1 2.0327(15) .
Mn2 O10 2.2795(14) .
Mn2 O11 2.2869(15) .
Mn3 O3 1.8787(13) .
Mn3 O1 1.8977(12) .
Mn3 O2 1.9302(12) .
Mn3 N2 2.0045(15) .
Mn3 O12 2.2409(14) .
S1 C29 1.7390(19) .
S1 C32 1.740(2) .
O2 N1 1.3854(19) .
O3 C1 1.339(2) .
O4 N2 1.4112(17) .
O4 Mn1 2.4271(13) 2_565
O5 C10 1.363(2) .
O6 N3 1.3838(18) .
O7 C19 1.347(2) .
O8 C28 1.264(2) .
O9 C28 1.267(2) .
O10 H10A 0.8467 .
O10 H10B 0.8568 .
O11 C35B 1.381(6) .
O11 C35A 1.538(8) .
O11 H110 0.9144 .
O12 C33 1.439(2) .
O12 H120 0.8337 .
N1 C25 1.310(2) .
N2 C7 1.304(2) .
N3 C16 1.307(2) .
C1 C2 1.416(3) .
C1 C6 1.427(3) .
C2 C3 1.386(3) .
C2 H2 0.9300 .
C3 C4 1.392(3) .
C3 H3 0.9300 .
C4 C5 1.396(3) .
C4 H4 0.9300 .
C5 C6 1.413(3) .
C5 H5 0.9300 .
C6 C7 1.484(3) .
C7 C8 1.512(2) .
C8 C9 1.539(3) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C11 1.404(2) .
C10 C15 1.422(2) .
C11 C12 1.395(3) .
C11 H11 0.9300 .
C12 C13 1.394(3) .
C12 H12 0.9300 .
C13 C14 1.384(3) .
C13 H13 0.9300 .
C14 C15 1.425(2) .
C14 H14 0.9300 .
C15 C16 1.483(2) .
C16 C17 1.519(2) .
C17 C18 1.517(3) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C20 1.409(3) .
C19 C24 1.432(3) .
C20 C21 1.379(3) .
C20 H20 0.9300 .
C21 C22 1.402(3) .
C21 H21 0.9300 .
C22 C23 1.390(3) .
C22 H22 0.9300 .
C23 C24 1.414(3) .
C23 H23 0.9300 .
C24 C25 1.484(3) .
C25 C26 1.521(3) .
C26 C27 1.522(3) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 C29 1.503(2) .
C29 C30 1.355(3) .
C30 C31 1.423(3) .
C30 H30 0.9300 .
C31 C32 1.370(3) .
C31 H31 0.9300 .
C32 C32 1.468(4) 2_576
C33 C34A 1.517(5) .
C33 C34B 1.528(7) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C33 H33C 0.9700 .
C33 H33D 0.9700 .
C34A H33D 0.5609 .
C34A H34A 0.9600 .
C34A H34B 0.9600 .
C34A H34C 0.9600 .
C34B H34D 0.9600 .
C34B H34E 0.9600 .
C34B H34F 0.9600 .
C35A C36A 1.575(13) .
C35A H35A 0.9700 .
C35A H35B 0.9700 .
C36A H36A 0.9600 .
C36A H36B 0.9600 .
C36A H36C 0.9600 .
C35B C36B 1.556(9) .
C35B H35C 0.9700 .
C35B H35D 0.9700 .
C36B H36D 0.9600 .
C36B H36E 0.9600 .
C36B H36F 0.9600 .
O13 C37 1.434(3) .
O13 H130 0.8525 .
C37 C38 1.501(4) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
