#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/67/4306737.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_4306737
loop_
_publ_author_name
'Chia-Huei Lin'
'Chien-Ge Chen'
'Ming-Li Tsai'
'Gene-Hsiang Lee'
'Wen-Feng Liaw'
_publ_section_title
;
Monoanionic {Mn(NO)}5 and Dianionic {Mn(NO)}6 Thiolatonitrosylmanganese
Complexes: [(NO)Mn(L)2]- and [(NO)Mn(L)2]2- (LH2= 1,2-Benzenedithiol and
Toluene-3,4-dithiol)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11435
_journal_page_last               11443
_journal_paper_doi               10.1021/ic801553s
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C98 H86 Mn N5 O0.5 P4 S6'
_chemical_formula_weight         1712.90
_chemical_name_systematic
; 
 ? 
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.7033(7)
_cell_angle_beta                 96.1124(7)
_cell_angle_gamma                110.0055(7)
_cell_formula_units_Z            2
_cell_length_a                   13.9640(2)
_cell_length_b                   14.4032(2)
_cell_length_c                   24.4223(3)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.56
_cell_volume                     4388.57(11)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_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  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            61758
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.257
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       0.0106(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1049
_refine_ls_number_reflns         20087
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0923P)²+22.7495P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2503
_refine_ls_wR_factor_ref         0.2739
_reflns_number_gt                13827
_reflns_number_total             20087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801553s_si_006.cif
_cod_data_source_block           ic10231
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4388.57(10)
_cod_original_formula_sum        'C98 H86 Mn N5 O0.50 P4 S6'
_cod_database_code               4306737
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
Mn Mn 0.94956(6) 0.22585(6) 0.25711(4) 0.0282(2) Uani 1 1 d . . .
S1 S 1.04492(11) 0.38173(11) 0.32799(6) 0.0339(3) Uani 1 1 d . . .
S2 S 1.06846(11) 0.28524(12) 0.20135(6) 0.0334(3) Uani 1 1 d . . .
S3 S 1.03088(11) 0.14720(11) 0.30932(6) 0.0330(3) Uani 1 1 d . . .
S4 S 0.88914(11) 0.06825(12) 0.18420(6) 0.0359(3) Uani 1 1 d . . .
S5 S 0.82764(12) 0.19955(12) 0.31531(7) 0.0349(3) Uani 1 1 d . . .
S6 S 0.83676(11) 0.27476(12) 0.20402(7) 0.0350(3) Uani 1 1 d . . .
C1 C 1.1431(5) 0.4528(5) 0.2976(3) 0.0367(13) Uani 1 1 d . . .
C2 C 1.2127(5) 0.5524(5) 0.3294(3) 0.0449(16) Uani 1 1 d . . .
H2A H 1.2065 0.5809 0.3675 0.054 Uiso 1 1 calc R . .
C3 C 1.2903(5) 0.6100(5) 0.3064(4) 0.0521(19) Uani 1 1 d . . .
H3A H 1.3364 0.6777 0.3283 0.062 Uiso 1 1 calc R . .
C4 C 1.3000(5) 0.5682(6) 0.2513(4) 0.053(2) Uani 1 1 d . . .
H4A H 1.3534 0.6071 0.2354 0.063 Uiso 1 1 calc R . .
C5 C 1.2324(5) 0.4696(6) 0.2191(3) 0.0460(16) Uani 1 1 d . . .
H5A H 1.2399 0.4415 0.1812 0.055 Uiso 1 1 calc R . .
C6 C 1.1530(4) 0.4113(5) 0.2418(3) 0.0351(13) Uani 1 1 d . . .
C7 C 0.9933(4) 0.0177(4) 0.2670(3) 0.0325(12) Uani 1 1 d . . .
C8 C 1.0255(5) -0.0513(5) 0.2885(3) 0.0393(14) Uani 1 1 d . . .
H8A H 1.0658 -0.0289 0.3265 0.047 Uiso 1 1 calc R . .
C9 C 0.9988(5) -0.1524(5) 0.2546(3) 0.0457(16) Uani 1 1 d . . .
H9A H 1.0195 -0.1993 0.2696 0.055 Uiso 1 1 calc R . .
C10 C 0.9423(6) -0.1841(5) 0.1992(3) 0.0485(17) Uani 1 1 d . . .
H10A H 0.9258 -0.2525 0.1756 0.058 Uiso 1 1 calc R . .
C11 C 0.9095(5) -0.1175(5) 0.1779(3) 0.0423(15) Uani 1 1 d . . .
H11A H 0.8689 -0.1413 0.1399 0.051 Uiso 1 1 calc R . .
C12 C 0.9346(4) -0.0150(5) 0.2109(3) 0.0337(12) Uani 1 1 d . . .
C13 C 0.7260(4) 0.2315(4) 0.2870(3) 0.0313(12) Uani 1 1 d . . .
C14 C 0.6408(5) 0.2249(5) 0.3141(3) 0.0401(14) Uani 1 1 d . . .
H14A H 0.6397 0.2068 0.3490 0.048 Uiso 1 1 calc R . .
C15 C 0.5588(5) 0.2448(5) 0.2899(3) 0.0447(16) Uani 1 1 d . . .
H15A H 0.5019 0.2410 0.3086 0.054 Uiso 1 1 calc R . .
C16 C 0.5584(5) 0.2704(5) 0.2385(3) 0.0451(16) Uani 1 1 d . . .
H16A H 0.5008 0.2822 0.2216 0.054 Uiso 1 1 calc R . .
C17 C 0.6426(5) 0.2785(5) 0.2122(3) 0.0404(14) Uani 1 1 d . . .
H17A H 0.6427 0.2968 0.1773 0.049 Uiso 1 1 calc R . .
C18 C 0.7275(4) 0.2601(4) 0.2360(3) 0.0334(12) Uani 1 1 d . . .
P1 P 0.66436(11) 0.63020(11) 0.29705(6) 0.0263(3) Uani 1 1 d . . .
P2 P 0.57463(11) 0.55440(11) 0.39142(6) 0.0274(3) Uani 1 1 d . . .
N1 N 0.5873(3) 0.5659(4) 0.32956(19) 0.0292(10) Uani 1 1 d . . .
C19 C 0.7957(4) 0.6397(4) 0.3165(2) 0.0308(12) Uani 1 1 d . . .
C20 C 0.8650(5) 0.7188(5) 0.3638(3) 0.0384(14) Uani 1 1 d . . .
H20A H 0.8467 0.7743 0.3823 0.046 Uiso 1 1 calc R . .
C21 C 0.9604(5) 0.7160(6) 0.3835(3) 0.0531(18) Uani 1 1 d . . .
H21A H 1.0081 0.7701 0.4153 0.064 Uiso 1 1 calc R . .
C22 C 0.9858(6) 0.6351(7) 0.3572(3) 0.056(2) Uani 1 1 d . . .
H22A H 1.0512 0.6336 0.3713 0.067 Uiso 1 1 calc R . .
C23 C 0.9191(6) 0.5567(7) 0.3113(3) 0.057(2) Uani 1 1 d . . .
H23A H 0.9381 0.5011 0.2937 0.069 Uiso 1 1 calc R . .
C24 C 0.8227(5) 0.5583(5) 0.2900(3) 0.0416(14) Uani 1 1 d . . .
H24A H 0.7762 0.5042 0.2578 0.050 Uiso 1 1 calc R . .
C25 C 0.6644(4) 0.7579(4) 0.3072(2) 0.0291(11) Uani 1 1 d . . .
C26 C 0.7486(5) 0.8406(5) 0.3028(3) 0.0373(13) Uani 1 1 d . . .
H26A H 0.8099 0.8312 0.2941 0.045 Uiso 1 1 calc R . .
C27 C 0.7423(5) 0.9365(5) 0.3113(3) 0.0445(15) Uani 1 1 d . . .
H27A H 0.7999 0.9933 0.3088 0.053 Uiso 1 1 calc R . .
C28 C 0.6527(5) 0.9504(5) 0.3232(3) 0.0430(15) Uani 1 1 d . . .
H28A H 0.6494 1.0168 0.3296 0.052 Uiso 1 1 calc R . .
C29 C 0.5673(5) 0.8673(5) 0.3259(3) 0.0363(13) Uani 1 1 d . . .
H29A H 0.5051 0.8765 0.3331 0.044 Uiso 1 1 calc R . .
C30 C 0.5732(4) 0.7717(5) 0.3182(2) 0.0317(12) Uani 1 1 d . . .
H30A H 0.5152 0.7150 0.3204 0.038 Uiso 1 1 calc R . .
C31 C 0.6165(4) 0.5630(4) 0.2217(2) 0.0296(12) Uani 1 1 d . . .
C32 C 0.6703(5) 0.5975(5) 0.1811(3) 0.0382(14) Uani 1 1 d . . .
H32A H 0.7348 0.6551 0.1932 0.046 Uiso 1 1 calc R . .
C33 C 0.6299(6) 0.5478(6) 0.1226(3) 0.0453(16) Uani 1 1 d . . .
H33A H 0.6665 0.5717 0.0948 0.054 Uiso 1 1 calc R . .
C34 C 0.5372(6) 0.4642(6) 0.1053(3) 0.0467(17) Uani 1 1 d . . .
H34A H 0.5102 0.4296 0.0654 0.056 Uiso 1 1 calc R . .
C35 C 0.4828(6) 0.4298(5) 0.1452(3) 0.0472(16) Uani 1 1 d . . .
H35A H 0.4183 0.3722 0.1326 0.057 Uiso 1 1 calc R . .
C36 C 0.5216(5) 0.4787(5) 0.2037(3) 0.0369(13) Uani 1 1 d . . .
H36A H 0.4840 0.4550 0.2311 0.044 Uiso 1 1 calc R . .
C37 C 0.4697(4) 0.4338(4) 0.3806(2) 0.0268(11) Uani 1 1 d . . .
C38 C 0.4762(4) 0.3686(4) 0.4141(2) 0.0296(12) Uani 1 1 d . . .
H38A H 0.5360 0.3889 0.4434 0.035 Uiso 1 1 calc R . .
C39 C 0.3942(5) 0.2736(5) 0.4040(3) 0.0341(13) Uani 1 1 d . . .
H39A H 0.3987 0.2287 0.4262 0.041 Uiso 1 1 calc R . .
C40 C 0.3067(5) 0.2447(5) 0.3619(3) 0.0367(13) Uani 1 1 d . . .
H40A H 0.2511 0.1800 0.3552 0.044 Uiso 1 1 calc R . .
C41 C 0.3000(5) 0.3102(5) 0.3293(3) 0.0358(13) Uani 1 1 d . . .
H41A H 0.2394 0.2905 0.3006 0.043 Uiso 1 1 calc R . .
C42 C 0.3810(4) 0.4039(4) 0.3385(2) 0.0306(12) Uani 1 1 d . . .
H42A H 0.3760 0.4480 0.3159 0.037 Uiso 1 1 calc R . .
C43 C 0.5389(5) 0.6553(5) 0.4321(2) 0.0343(13) Uani 1 1 d . . .
C44 C 0.4410(5) 0.6354(5) 0.4446(3) 0.0431(15) Uani 1 1 d . . .
H44A H 0.3935 0.5661 0.4367 0.052 Uiso 1 1 calc R . .
C45 C 0.4116(7) 0.7173(7) 0.4688(3) 0.062(2) Uani 1 1 d . . .
H45A H 0.3440 0.7028 0.4772 0.074 Uiso 1 1 calc R . .
C46 C 0.4774(8) 0.8164(7) 0.4804(3) 0.062(2) Uani 1 1 d . . .
H46A H 0.4559 0.8710 0.4964 0.074 Uiso 1 1 calc R . .
C47 C 0.5764(8) 0.8382(5) 0.4690(3) 0.058(2) Uani 1 1 d . . .
H47A H 0.6230 0.9080 0.4776 0.070 Uiso 1 1 calc R . .
C48 C 0.6084(6) 0.7589(5) 0.4452(3) 0.0470(17) Uani 1 1 d . . .
H48A H 0.6767 0.7745 0.4377 0.056 Uiso 1 1 calc R . .
C49 C 0.6869(4) 0.5502(5) 0.4333(2) 0.0322(12) Uani 1 1 d . . .
C50 C 0.7209(5) 0.6024(6) 0.4918(3) 0.0444(15) Uani 1 1 d . . .
H50A H 0.6895 0.6469 0.5102 0.053 Uiso 1 1 calc R . .
C51 C 0.8010(6) 0.5886(7) 0.5228(3) 0.057(2) Uani 1 1 d . . .
H51A H 0.8237 0.6227 0.5629 0.068 Uiso 1 1 calc R . .
C52 C 0.8486(6) 0.5259(7) 0.4961(4) 0.063(2) Uani 1 1 d . . .
H52A H 0.9046 0.5182 0.5178 0.076 Uiso 1 1 calc R . .
C53 C 0.8150(5) 0.4742(6) 0.4379(3) 0.0497(17) Uani 1 1 d . . .
H53A H 0.8468 0.4298 0.4198 0.060 Uiso 1 1 calc R . .
C54 C 0.7351(5) 0.4872(5) 0.4061(3) 0.0396(14) Uani 1 1 d . . .
H54A H 0.7131 0.4534 0.3659 0.047 Uiso 1 1 calc R . .
P3 P 0.31104(11) -0.10762(11) 0.19622(6) 0.0274(3) Uani 1 1 d . . .
P4 P 0.15548(11) -0.28732(11) 0.10174(6) 0.0278(3) Uani 1 1 d . . .
N2 N 0.2150(4) -0.2117(4) 0.1636(2) 0.0318(10) Uani 1 1 d . . .
C55 C 0.2967(4) 0.0030(4) 0.1796(2) 0.0313(12) Uani 1 1 d . . .
C56 C 0.2301(5) 0.0419(5) 0.2063(3) 0.0351(13) Uani 1 1 d . . .
H56A H 0.2022 0.0168 0.2362 0.042 Uiso 1 1 calc R . .
C57 C 0.2038(5) 0.1171(5) 0.1899(3) 0.0426(15) Uani 1 1 d . . .
H57A H 0.1565 0.1421 0.2076 0.051 Uiso 1 1 calc R . .
C58 C 0.2468(5) 0.1557(5) 0.1476(3) 0.0442(15) Uani 1 1 d . . .
H58A H 0.2303 0.2083 0.1366 0.053 Uiso 1 1 calc R . .
C59 C 0.3141(5) 0.1173(5) 0.1213(3) 0.0452(16) Uani 1 1 d . . .
H59A H 0.3438 0.1443 0.0924 0.054 Uiso 1 1 calc R . .
C60 C 0.3387(5) 0.0407(5) 0.1363(3) 0.0366(13) Uani 1 1 d . . .
H60A H 0.3838 0.0138 0.1174 0.044 Uiso 1 1 calc R . .
C61 C 0.4355(4) -0.1110(5) 0.1855(2) 0.0300(12) Uani 1 1 d . . .
C62 C 0.5218(5) -0.0220(5) 0.1911(3) 0.0355(13) Uani 1 1 d . . .
H62A H 0.5156 0.0432 0.1989 0.043 Uiso 1 1 calc R . .
C63 C 0.6170(5) -0.0291(5) 0.1852(3) 0.0419(15) Uani 1 1 d . . .
H63A H 0.6762 0.0313 0.1891 0.050 Uiso 1 1 calc R . .
C64 C 0.6254(5) -0.1247(6) 0.1738(3) 0.0472(17) Uani 1 1 d . . .
H64A H 0.6902 -0.1295 0.1688 0.057 Uiso 1 1 calc R . .
C65 C 0.5407(5) -0.2131(5) 0.1694(3) 0.0410(15) Uani 1 1 d . . .
H65A H 0.5476 -0.2780 0.1623 0.049 Uiso 1 1 calc R . .
C66 C 0.4458(5) -0.2062(5) 0.1756(2) 0.0340(13) Uani 1 1 d . . .
H66A H 0.3874 -0.2665 0.1730 0.041 Uiso 1 1 calc R . .
C67 C 0.3148(4) -0.0878(4) 0.2721(2) 0.0295(11) Uani 1 1 d . . .
C68 C 0.3896(5) 0.0010(5) 0.3114(3) 0.0392(14) Uani 1 1 d . . .
H68A H 0.4352 0.0527 0.2980 0.047 Uiso 1 1 calc R . .
C69 C 0.3974(6) 0.0142(5) 0.3696(3) 0.0455(16) Uani 1 1 d . . .
H69A H 0.4488 0.0749 0.3961 0.055 Uiso 1 1 calc R . .
C70 C 0.3325(6) -0.0588(6) 0.3899(3) 0.0482(17) Uani 1 1 d . . .
H70A H 0.3383 -0.0486 0.4302 0.058 Uiso 1 1 calc R . .
C71 C 0.2580(6) -0.1480(6) 0.3512(3) 0.0474(16) Uani 1 1 d . . .
H71A H 0.2132 -0.1992 0.3653 0.057 Uiso 1 1 calc R . .
C72 C 0.2480(5) -0.1634(5) 0.2919(3) 0.0371(13) Uani 1 1 d . . .
H72A H 0.1966 -0.2244 0.2656 0.045 Uiso 1 1 calc R . .
C73 C 0.0419(4) -0.3826(4) 0.1121(2) 0.0283(11) Uani 1 1 d . . .
C74 C 0.0524(5) -0.4230(5) 0.1580(3) 0.0351(13) Uani 1 1 d . . .
H74A H 0.1181 -0.3992 0.1832 0.042 Uiso 1 1 calc R . .
C75 C -0.0328(5) -0.4974(5) 0.1668(3) 0.0416(14) Uani 1 1 d . . .
H75A H -0.0256 -0.5265 0.1974 0.050 Uiso 1 1 calc R . .
C76 C -0.1294(5) -0.5298(5) 0.1307(3) 0.0420(15) Uani 1 1 d . . .
H76A H -0.1882 -0.5801 0.1373 0.050 Uiso 1 1 calc R . .
C77 C -0.1410(5) -0.4903(5) 0.0857(3) 0.0396(14) Uani 1 1 d . . .
H77A H -0.2073 -0.5125 0.0614 0.048 Uiso 1 1 calc R . .
C78 C -0.0544(4) -0.4172(4) 0.0761(3) 0.0337(12) Uani 1 1 d . . .
H78A H -0.0614 -0.3908 0.0444 0.040 Uiso 1 1 calc R . .
C79 C 0.1105(4) -0.2308(5) 0.0510(2) 0.0329(12) Uani 1 1 d . . .
C80 C 0.0814(5) -0.1475(5) 0.0702(3) 0.0425(15) Uani 1 1 d . . .
H80A H 0.0877 -0.1184 0.1102 0.051 Uiso 1 1 calc R . .
C81 C 0.0435(7) -0.1075(6) 0.0310(4) 0.065(2) Uani 1 1 d . . .
H81A H 0.0247 -0.0498 0.0442 0.078 Uiso 1 1 calc R . .
C82 C 0.0325(7) -0.1502(7) -0.0271(4) 0.067(2) Uani 1 1 d . . .
H82A H 0.0064 -0.1217 -0.0537 0.080 Uiso 1 1 calc R . .
C83 C 0.0589(6) -0.2335(7) -0.0469(3) 0.058(2) Uani 1 1 d . . .
H83A H 0.0499 -0.2635 -0.0871 0.069 Uiso 1 1 calc R . .
C84 C 0.0984(5) -0.2737(6) -0.0083(3) 0.0442(15) Uani 1 1 d . . .
H84A H 0.1176 -0.3309 -0.0220 0.053 Uiso 1 1 calc R . .
C85 C 0.2330(5) -0.3527(5) 0.0682(2) 0.0347(13) Uani 1 1 d . . .
C86 C 0.3163(5) -0.2970(6) 0.0462(3) 0.0428(15) Uani 1 1 d . . .
H86A H 0.3242 -0.2299 0.0439 0.051 Uiso 1 1 calc R . .
C87 C 0.3864(5) -0.3389(7) 0.0279(3) 0.0526(19) Uani 1 1 d . . .
H87A H 0.4416 -0.3018 0.0123 0.063 Uiso 1 1 calc R . .
C88 C 0.3758(6) -0.4352(7) 0.0325(3) 0.058(2) Uani 1 1 d . . .
H88A H 0.4254 -0.4634 0.0209 0.070 Uiso 1 1 calc R . .
C89 C 0.2954(7) -0.4911(7) 0.0534(3) 0.063(2) Uani 1 1 d . . .
H89A H 0.2889 -0.5578 0.0559 0.076 Uiso 1 1 calc R . .
C90 C 0.2225(6) -0.4499(6) 0.0713(3) 0.0470(16) Uani 1 1 d . . .
H90A H 0.1661 -0.4888 0.0855 0.056 Uiso 1 1 calc R . .
N3 N 0.4931(10) 0.1312(12) 0.0320(6) 0.141(5) Uani 1 1 d . . .
C91 C 0.5676(8) 0.1229(10) 0.0485(5) 0.097(4) Uani 1 1 d D . .
C92 C 0.6637(10) 0.1066(13) 0.0669(6) 0.133(5) Uani 1 1 d D . .
H92A H 0.6749 0.1151 0.1084 0.200 Uiso 1 1 d R . .
H92B H 0.7232 0.1573 0.0584 0.200 Uiso 1 1 d R . .
H92C H 0.6565 0.0367 0.0461 0.200 Uiso 1 1 d R . .
N4 N 0.6594(9) 0.7034(9) 0.0176(5) 0.112(4) Uani 1 1 d . . .
C93 C 0.7011(8) 0.7859(8) 0.0248(4) 0.082(3) Uani 1 1 d D . .
C94 C 0.7543(12) 0.8980(8) 0.0330(5) 0.127(5) Uani 1 1 d D . .
H94A H 0.7702 0.9372 0.0729 0.190 Uiso 1 1 d R . .
H94B H 0.7129 0.9231 0.0110 0.190 Uiso 1 1 d R . .
H94C H 0.8166 0.9014 0.0189 0.190 Uiso 1 1 d R . .
N5 N 0.2500(9) 0.8614(10) 0.5083(5) 0.123(4) Uani 1 1 d D A .
C95 C 0.1751(10) 0.8237(11) 0.5217(6) 0.113(4) Uiso 1 1 d D . .
C96 C 0.085(2) 0.832(2) 0.5483(15) 0.146(12) Uiso 0.50 1 d PD A 1
H96A H 0.0940 0.9051 0.5614 0.219 Uiso 0.50 1 calc PR A 1
H96B H 0.0826 0.8041 0.5811 0.219 Uiso 0.50 1 calc PR A 1
H96C H 0.0201 0.7932 0.5196 0.219 Uiso 0.50 1 calc PR A 1
C96' C 0.0744(17) 0.770(2) 0.5369(14) 0.136(11) Uiso 0.50 1 d PD A 2
H96D H 0.0591 0.6953 0.5266 0.204 Uiso 0.50 1 calc PR A 2
H96E H 0.0185 0.7820 0.5158 0.204 Uiso 0.50 1 calc PR A 2
H96F H 0.0793 0.7960 0.5784 0.204 Uiso 0.50 1 calc PR A 2
O1 O -0.0139(11) 0.0233(9) 0.5034(6) 0.075(4) Uani 0.50 1 d PD . .
C97 C -0.1145(12) -0.0533(15) 0.4950(7) 0.081(6) Uani 0.50 1 d PD . 1
H97A H -0.1140 -0.1203 0.4778 0.097 Uiso 0.50 1 d PR . 1
H97B H -0.1637 -0.0416 0.4697 0.097 Uiso 0.50 1 d PR . 1
C98 C -0.1449(19) -0.049(2) 0.5519(8) 0.079(7) Uani 0.50 1 d PD B 1
H98A H -0.2130 -0.1004 0.5468 0.118 Uiso 0.50 1 d PR B 1
H98B H -0.0956 -0.0609 0.5768 0.118 Uiso 0.50 1 d PR B 1
H98C H -0.1456 0.0184 0.5686 0.118 Uiso 0.50 1 d PR B 1
C97' C 0.0178(15) 0.029(2) 0.4507(7) 0.098(8) Uani 0.50 1 d PD . 2
H97C H -0.0225 0.0561 0.4297 0.118 Uiso 0.50 1 d PR . 2
H97D H 0.0094 -0.0384 0.4273 0.118 Uiso 0.50 1 d PR . 2
C98' C 0.1296(17) 0.0996(19) 0.4669(12) 0.105(10) Uani 0.50 1 d PD C 2
H98G H 0.1558 0.1067 0.4327 0.157 Uiso 0.50 1 d PR C 2
H98D H 0.1365 0.1661 0.4904 0.157 Uiso 0.50 1 d PR C 2
H98E H 0.1686 0.0712 0.4880 0.157 Uiso 0.50 1 d PR C 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'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
S5 Mn S2 168.07(7) . . ?
S5 Mn S6 85.46(6) . . ?
S2 Mn S6 86.78(6) . . ?
S5 Mn S1 86.45(6) . . ?
S2 Mn S1 86.09(6) . . ?
S6 Mn S1 100.59(6) . . ?
S5 Mn S3 86.29(6) . . ?
S2 Mn S3 102.70(6) . . ?
S6 Mn S3 167.89(6) . . ?
S1 Mn S3 87.72(6) . . ?
S5 Mn S4 103.36(6) . . ?
S2 Mn S4 85.37(6) . . ?
S6 Mn S4 87.87(6) . . ?
S1 Mn S4 167.62(6) . . ?
S3 Mn S4 85.43(6) . . ?
C1 S1 Mn 106.2(2) . . ?
C6 S2 Mn 106.6(2) . . ?
C7 S3 Mn 106.9(2) . . ?
C12 S4 Mn 106.9(2) . . ?
C13 S5 Mn 107.3(2) . . ?
C18 S6 Mn 107.3(2) . . ?
C6 C1 C2 119.0(6) . . ?
C6 C1 S1 120.8(5) . . ?
C2 C1 S1 120.1(5) . . ?
C3 C2 C1 121.2(7) . . ?
C4 C3 C2 119.4(7) . . ?
C3 C4 C5 120.4(6) . . ?
C4 C5 C6 120.5(7) . . ?
C1 C6 C5 119.4(6) . . ?
C1 C6 S2 120.1(4) . . ?
C5 C6 S2 120.5(5) . . ?
C12 C7 C8 119.9(6) . . ?
C12 C7 S3 119.8(4) . . ?
C8 C7 S3 120.3(5) . . ?
C9 C8 C7 120.4(6) . . ?
C10 C9 C8 119.8(6) . . ?
C11 C10 C9 120.3(6) . . ?
C10 C11 C12 121.5(7) . . ?
C7 C12 C11 118.1(6) . . ?
C7 C12 S4 120.6(4) . . ?
C11 C12 S4 121.2(5) . . ?
C18 C13 C14 119.4(5) . . ?
C18 C13 S5 120.0(4) . . ?
C14 C13 S5 120.5(5) . . ?
C15 C14 C13 120.1(6) . . ?
C14 C15 C16 120.8(6) . . ?
C17 C16 C15 119.4(6) . . ?
C16 C17 C18 121.1(6) . . ?
C17 C18 C13 119.1(5) . . ?
C17 C18 S6 121.3(5) . . ?
C13 C18 S6 119.6(4) . . ?
N1 P1 C19 113.1(3) . . ?
N1 P1 C31 106.2(3) . . ?
C19 P1 C31 108.7(3) . . ?
N1 P1 C25 112.7(3) . . ?
C19 P1 C25 109.0(3) . . ?
C31 P1 C25 106.9(3) . . ?
N1 P2 C37 106.5(2) . . ?
N1 P2 C49 114.7(3) . . ?
C37 P2 C49 106.9(3) . . ?
N1 P2 C43 111.1(3) . . ?
C37 P2 C43 107.7(3) . . ?
C49 P2 C43 109.6(3) . . ?
P1 N1 P2 142.4(3) . . ?
C24 C19 C20 119.7(5) . . ?
C24 C19 P1 118.8(5) . . ?
C20 C19 P1 120.6(4) . . ?
C21 C20 C19 119.8(6) . . ?
C22 C21 C20 119.9(7) . . ?
C23 C22 C21 121.3(6) . . ?
C22 C23 C24 119.9(7) . . ?
C19 C24 C23 119.4(6) . . ?
C26 C25 C30 119.8(5) . . ?
C26 C25 P1 123.2(4) . . ?
C30 C25 P1 116.9(4) . . ?
C27 C26 C25 119.6(6) . . ?
C26 C27 C28 120.4(6) . . ?
C27 C28 C29 120.2(6) . . ?
C30 C29 C28 119.8(6) . . ?
C29 C30 C25 120.1(6) . . ?
C32 C31 C36 119.8(5) . . ?
C32 C31 P1 120.6(5) . . ?
C36 C31 P1 119.5(4) . . ?
C31 C32 C33 120.1(6) . . ?
C34 C33 C32 119.7(6) . . ?
C33 C34 C35 120.6(6) . . ?
C34 C35 C36 120.5(6) . . ?
C35 C36 C31 119.2(6) . . ?
C42 C37 C38 119.6(5) . . ?
C42 C37 P2 119.9(4) . . ?
C38 C37 P2 120.5(4) . . ?
C39 C38 C37 119.5(5) . . ?
C40 C39 C38 120.3(5) . . ?
C39 C40 C41 119.9(5) . . ?
C42 C41 C40 120.3(5) . . ?
C41 C42 C37 120.3(5) . . ?
C44 C43 C48 118.7(6) . . ?
C44 C43 P2 122.0(5) . . ?
C48 C43 P2 118.7(5) . . ?
C43 C44 C45 120.1(7) . . ?
C46 C45 C44 121.2(8) . . ?
C45 C46 C47 119.7(7) . . ?
C46 C47 C48 120.7(7) . . ?
C47 C48 C43 119.6(7) . . ?
C50 C49 C54 120.4(6) . . ?
C50 C49 P2 121.6(5) . . ?
C54 C49 P2 117.9(4) . . ?
C51 C50 C49 119.0(7) . . ?
C50 C51 C52 120.8(7) . . ?
C51 C52 C53 120.2(7) . . ?
C54 C53 C52 119.9(7) . . ?
C53 C54 C49 119.7(6) . . ?
N2 P3 C67 107.0(3) . . ?
N2 P3 C61 114.3(3) . . ?
C67 P3 C61 105.7(3) . . ?
N2 P3 C55 112.3(3) . . ?
C67 P3 C55 107.0(3) . . ?
C61 P3 C55 110.0(3) . . ?
N2 P4 C73 106.2(3) . . ?
N2 P4 C85 111.7(3) . . ?
C73 P4 C85 108.3(3) . . ?
N2 P4 C79 116.4(3) . . ?
C73 P4 C79 106.7(3) . . ?
C85 P4 C79 107.2(3) . . ?
P4 N2 P3 142.9(3) . . ?
C56 C55 C60 119.9(5) . . ?
C56 C55 P3 117.1(4) . . ?
C60 C55 P3 122.5(5) . . ?
C57 C56 C55 120.4(6) . . ?
C56 C57 C58 119.7(6) . . ?
C57 C58 C59 119.7(6) . . ?
C60 C59 C58 121.1(6) . . ?
C59 C60 C55 119.2(6) . . ?
C62 C61 C66 119.9(5) . . ?
C62 C61 P3 122.4(4) . . ?
C66 C61 P3 117.5(4) . . ?
C63 C62 C61 119.7(6) . . ?
C64 C63 C62 119.8(6) . . ?
C65 C64 C63 121.0(6) . . ?
C64 C65 C66 119.4(6) . . ?
C65 C66 C61 120.3(6) . . ?
C68 C67 C72 119.9(5) . . ?
C68 C67 P3 119.5(5) . . ?
C72 C67 P3 120.5(4) . . ?
C69 C68 C67 120.0(6) . . ?
C70 C69 C68 121.0(6) . . ?
C69 C70 C71 119.6(6) . . ?
C70 C71 C72 120.7(6) . . ?
C67 C72 C71 118.8(6) . . ?
C78 C73 C74 119.5(5) . . ?
C78 C73 P4 122.3(4) . . ?
C74 C73 P4 118.2(4) . . ?
C75 C74 C73 119.9(6) . . ?
C74 C75 C76 119.7(6) . . ?
C77 C76 C75 121.0(6) . . ?
C76 C77 C78 119.2(6) . . ?
C73 C78 C77 120.7(6) . . ?
C80 C79 C84 119.0(6) . . ?
C80 C79 P4 120.2(5) . . ?
C84 C79 P4 120.7(5) . . ?
C81 C80 C79 119.7(7) . . ?
C80 C81 C82 120.5(7) . . ?
C83 C82 C81 120.6(7) . . ?
C82 C83 C84 119.7(7) . . ?
C83 C84 C79 120.4(7) . . ?
C90 C85 C86 119.2(6) . . ?
C90 C85 P4 121.3(5) . . ?
C86 C85 P4 118.8(5) . . ?
C87 C86 C85 120.6(7) . . ?
C86 C87 C88 119.4(7) . . ?
C89 C88 C87 121.3(7) . . ?
C88 C89 C90 119.9(8) . . ?
C85 C90 C89 119.8(7) . . ?
N3 C91 C92 176.5(15) . . ?
N4 C93 C94 177.8(14) . . ?
N5 C95 C96' 177(2) . . ?
N5 C95 C96 150(2) . . ?
C96' C95 C96 32.3(4) . . ?
O1 O1 C97 92(2) 2_556 . ?
O1 O1 C97' 77(2) 2_556 . ?
C97 O1 C97' 112.1(14) . . ?
O1 O1 C97' 68.2(18) 2_556 2_556 ?
C97 O1 C97' 70.1(13) . 2_556 ?
C97' O1 C97' 144.9(9) . 2_556 ?
O1 O1 C97 56.9(15) 2_556 2_556 ?
C97 O1 C97 148.8(9) . 2_556 ?
C97' O1 C97 64.2(11) . 2_556 ?
C97' O1 C97 95.3(13) 2_556 2_556 ?
O1 C97 C98 108.7(15) . . ?
O1 C97 O1 31.2(9) . 2_556 ?
C98 C97 O1 115.0(16) . 2_556 ?
O1 C97' O1 35.1(9) . 2_556 ?
O1 C97' C98' 105.6(18) . . ?
O1 C97' C98' 99.7(17) 2_556 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn S5 2.3220(17) . ?
Mn S2 2.3248(16) . ?
Mn S6 2.3270(16) . ?
Mn S1 2.3309(17) . ?
Mn S3 2.3355(15) . ?
Mn S4 2.3430(17) . ?
S1 C1 1.759(6) . ?
S2 C6 1.762(6) . ?
S3 C7 1.768(6) . ?
S4 C12 1.752(6) . ?
S5 C13 1.759(6) . ?
S6 C18 1.759(6) . ?
C1 C6 1.393(9) . ?
C1 C2 1.402(9) . ?
C2 C3 1.383(10) . ?
C3 C4 1.379(11) . ?
C4 C5 1.386(10) . ?
C5 C6 1.399(8) . ?
C7 C12 1.400(8) . ?
C7 C8 1.403(8) . ?
C8 C9 1.391(10) . ?
C9 C10 1.376(10) . ?
C10 C11 1.374(10) . ?
C11 C12 1.405(9) . ?
C13 C18 1.401(8) . ?
C13 C14 1.408(8) . ?
C14 C15 1.378(9) . ?
C15 C16 1.389(10) . ?
C16 C17 1.382(9) . ?
C17 C18 1.398(8) . ?
P1 N1 1.580(5) . ?
P1 C19 1.795(6) . ?
P1 C31 1.795(6) . ?
P1 C25 1.797(6) . ?
P2 N1 1.580(5) . ?
P2 C37 1.787(5) . ?
P2 C49 1.806(6) . ?
P2 C43 1.807(6) . ?
C19 C24 1.389(8) . ?
C19 C20 1.396(8) . ?
C20 C21 1.385(9) . ?
C21 C22 1.368(11) . ?
C22 C23 1.364(12) . ?
C23 C24 1.399(9) . ?
C25 C26 1.393(8) . ?
C25 C30 1.399(8) . ?
C26 C27 1.382(9) . ?
C27 C28 1.383(9) . ?
C28 C29 1.391(9) . ?
C29 C30 1.377(8) . ?
C31 C32 1.390(8) . ?
C31 C36 1.395(8) . ?
C32 C33 1.391(9) . ?
C33 C34 1.371(10) . ?
C34 C35 1.379(10) . ?
C35 C36 1.388(8) . ?
C37 C42 1.390(8) . ?
C37 C38 1.401(7) . ?
C38 C39 1.398(8) . ?
C39 C40 1.380(8) . ?
C40 C41 1.390(8) . ?
C41 C42 1.381(8) . ?
C43 C44 1.380(9) . ?
C43 C48 1.411(9) . ?
C44 C45 1.401(9) . ?
C45 C46 1.348(13) . ?
C46 C47 1.383(13) . ?
C47 C48 1.390(10) . ?
C49 C50 1.390(9) . ?
C49 C54 1.394(9) . ?
C50 C51 1.380(9) . ?
C51 C52 1.381(12) . ?
C52 C53 1.383(11) . ?
C53 C54 1.382(9) . ?
P3 N2 1.584(5) . ?
P3 C67 1.800(6) . ?
P3 C61 1.800(6) . ?
P3 C55 1.803(6) . ?
P4 N2 1.580(5) . ?
P4 C73 1.795(6) . ?
P4 C85 1.803(6) . ?
P4 C79 1.804(6) . ?
C55 C56 1.386(8) . ?
C55 C60 1.394(8) . ?
C56 C57 1.384(8) . ?
C57 C58 1.384(9) . ?
C58 C59 1.385(10) . ?
C59 C60 1.377(9) . ?
C61 C62 1.393(8) . ?
C61 C66 1.394(8) . ?
C62 C63 1.387(8) . ?
C63 C64 1.385(10) . ?
C64 C65 1.382(10) . ?
C65 C66 1.384(8) . ?
C67 C68 1.392(8) . ?
C67 C72 1.393(8) . ?
C68 C69 1.378(9) . ?
C69 C70 1.363(10) . ?
C70 C71 1.388(10) . ?
C71 C72 1.397(9) . ?
C73 C78 1.382(8) . ?
C73 C74 1.397(8) . ?
C74 C75 1.379(9) . ?
C75 C76 1.391(9) . ?
C76 C77 1.371(9) . ?
C77 C78 1.390(9) . ?
C79 C80 1.389(9) . ?
C79 C84 1.400(9) . ?
C80 C81 1.376(10) . ?
C81 C82 1.375(12) . ?
C82 C83 1.369(12) . ?
C83 C84 1.376(9) . ?
C85 C90 1.379(9) . ?
C85 C86 1.409(9) . ?
C86 C87 1.374(9) . ?
C87 C88 1.377(12) . ?
C88 C89 1.368(12) . ?
C89 C90 1.401(10) . ?
N3 C91 1.130(15) . ?
C91 C92 1.481(9) . ?
N4 C93 1.089(13) . ?
C93 C94 1.481(9) . ?
N5 C95 1.126(9) . ?
C95 C96' 1.491(10) . ?
C95 C96 1.502(10) . ?
O1 O1 0.88(2) 2_556 ?
O1 C97 1.414(9) . ?
O1 C97' 1.415(9) . ?
O1 C97' 1.48(3) 2_556 ?
O1 C97 1.69(3) 2_556 ?
C97 C98 1.489(10) . ?
C97 O1 1.69(3) 2_556 ?
C97' O1 1.48(3) 2_556 ?
C97' C98' 1.491(10) . ?
