#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:20:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179105 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/67/4306735.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_4306735
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            'C49 H40 Cl2 Mn N2 O P2 S4'
_chemical_formula_weight         988.85
_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                111.8360(10)
_cell_angle_beta                 93.9210(10)
_cell_angle_gamma                93.2660(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9039(4)
_cell_length_b                   14.4339(6)
_cell_length_c                   17.2874(7)
_cell_measurement_reflns_used    6602
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     2279.51(16)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Bruker Shelxtl'
_computing_publication_material  'Bruker Shelxtl'
_computing_structure_refinement  'Shelxtl-97 (Sheldrick, 2000)'
_computing_structure_solution    'Shelxtl-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25317
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.9022
_exptl_absorpt_correction_T_min  0.8499
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       lump
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         11238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0350
_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)+(0.0382P)²+1.0234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                10037
_reflns_number_total             11238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801553s_si_004.cif
_cod_data_source_block           ja29m
_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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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_database_code               4306735
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 0.55156(2) 0.398771(18) 0.259340(15) 0.01728(6) Uani 1 1 d . . .
N1 N 0.55913(14) 0.31700(11) 0.30400(9) 0.0204(3) Uani 1 1 d . . .
N2 N 0.88719(13) 0.09504(10) 0.76402(8) 0.0166(3) Uani 1 1 d . . .
O1 O 0.57106(14) 0.25904(10) 0.33735(9) 0.0305(3) Uani 1 1 d . . .
P1 P 0.82307(4) -0.01144(3) 0.75591(2) 0.01432(8) Uani 1 1 d . . .
P2 P 1.02203(4) 0.14403(3) 0.74522(2) 0.01364(8) Uani 1 1 d . . .
Cl1 Cl 0.47517(5) 0.24899(4) 0.73256(3) 0.03053(10) Uani 1 1 d . . .
Cl2 Cl 0.62028(6) 0.39122(4) 0.88683(3) 0.03771(12) Uani 1 1 d . . .
S1 S 0.58849(4) 0.33676(3) 0.12269(3) 0.02095(9) Uani 1 1 d . . .
S2 S 0.76168(4) 0.47788(3) 0.28674(3) 0.02439(10) Uani 1 1 d . . .
S3 S 0.32619(4) 0.37344(3) 0.21340(3) 0.02059(9) Uani 1 1 d . . .
S4 S 0.49656(4) 0.52633(3) 0.37381(3) 0.02095(9) Uani 1 1 d . . .
C1 C 0.75238(16) 0.38398(12) 0.11734(10) 0.0188(3) Uani 1 1 d . . .
C2 C 0.80951(18) 0.35666(13) 0.04071(11) 0.0241(4) Uani 1 1 d . . .
H2A H 0.7585 0.3119 -0.0090 0.029 Uiso 1 1 calc R . .
C3 C 0.93859(19) 0.39411(14) 0.03693(12) 0.0276(4) Uani 1 1 d . . .
H3A H 0.9756 0.3765 -0.0154 0.033 Uiso 1 1 calc R . .
C4 C 1.01562(18) 0.45835(14) 0.11041(12) 0.0267(4) Uani 1 1 d . . .
H4A H 1.1047 0.4843 0.1077 0.032 Uiso 1 1 calc R . .
C5 C 0.96263(18) 0.48386(13) 0.18635(12) 0.0243(4) Uani 1 1 d . . .
H5A H 1.0161 0.5263 0.2360 0.029 Uiso 1 1 calc R . .
C6 C 0.82992(17) 0.44757(12) 0.19093(11) 0.0203(3) Uani 1 1 d . . .
C7 C 0.25779(17) 0.40956(12) 0.30996(10) 0.0194(3) Uani 1 1 d . . .
C8 C 0.12525(18) 0.37465(13) 0.31589(12) 0.0239(4) Uani 1 1 d . . .
H8A H 0.0693 0.3340 0.2667 0.029 Uiso 1 1 calc R . .
C9 C 0.0760(2) 0.39947(14) 0.39341(13) 0.0285(4) Uani 1 1 d . . .
H9A H -0.0135 0.3751 0.3972 0.034 Uiso 1 1 calc R . .
C10 C 0.1565(2) 0.45979(14) 0.46574(12) 0.0290(4) Uani 1 1 d . . .
H10A H 0.1232 0.4743 0.5189 0.035 Uiso 1 1 calc R . .
C11 C 0.28478(19) 0.49881(13) 0.46071(11) 0.0251(4) Uani 1 1 d . . .
H11A H 0.3381 0.5420 0.5102 0.030 Uiso 1 1 calc R . .
C12 C 0.33644(17) 0.47479(12) 0.38272(10) 0.0199(3) Uani 1 1 d . . .
C13 C 0.93853(16) -0.08302(12) 0.79084(11) 0.0186(3) Uani 1 1 d . . .
C14 C 1.03529(17) -0.13273(13) 0.73943(12) 0.0234(4) Uani 1 1 d . . .
H14A H 1.0325 -0.1367 0.6833 0.028 Uiso 1 1 calc R . .
C15 C 1.13590(18) -0.17658(14) 0.77055(14) 0.0305(4) Uani 1 1 d . . .
H15A H 1.2029 -0.2093 0.7358 0.037 Uiso 1 1 calc R . .
C16 C 1.13902(19) -0.17285(15) 0.85169(14) 0.0338(5) Uani 1 1 d . . .
H16A H 1.2079 -0.2032 0.8724 0.041 Uiso 1 1 calc R . .
C17 C 1.0425(2) -0.12527(15) 0.90261(13) 0.0324(4) Uani 1 1 d . . .
H17A H 1.0442 -0.1237 0.9581 0.039 Uiso 1 1 calc R . .
C18 C 0.94255(18) -0.07957(14) 0.87283(11) 0.0254(4) Uani 1 1 d . . .
H18A H 0.8769 -0.0460 0.9083 0.030 Uiso 1 1 calc R . .
C19 C 0.68317(15) 0.00766(12) 0.81948(10) 0.0165(3) Uani 1 1 d . . .
C20 C 0.61341(17) -0.07413(13) 0.82848(10) 0.0201(3) Uani 1 1 d . . .
H20A H 0.6425 -0.1394 0.8032 0.024 Uiso 1 1 calc R . .
C21 C 0.50199(18) -0.05985(14) 0.87423(11) 0.0250(4) Uani 1 1 d . . .
H21A H 0.4549 -0.1153 0.8808 0.030 Uiso 1 1 calc R . .
C22 C 0.45872(18) 0.03535(15) 0.91066(11) 0.0256(4) Uani 1 1 d . . .
H22A H 0.3818 0.0448 0.9419 0.031 Uiso 1 1 calc R . .
C23 C 0.52734(18) 0.11685(14) 0.90168(11) 0.0251(4) Uani 1 1 d . . .
H23A H 0.4974 0.1819 0.9267 0.030 Uiso 1 1 calc R . .
C24 C 0.63985(17) 0.10317(13) 0.85607(10) 0.0205(3) Uani 1 1 d . . .
H24A H 0.6871 0.1588 0.8499 0.025 Uiso 1 1 calc R . .
C25 C 0.75292(15) -0.08622(12) 0.65063(10) 0.0160(3) Uani 1 1 d . . .
C26 C 0.72550(17) -0.18958(12) 0.62518(11) 0.0211(3) Uani 1 1 d . . .
H26A H 0.7513 -0.2221 0.6619 0.025 Uiso 1 1 calc R . .
C27 C 0.66043(18) -0.24505(13) 0.54616(11) 0.0244(4) Uani 1 1 d . . .
H27A H 0.6414 -0.3155 0.5290 0.029 Uiso 1 1 calc R . .
C28 C 0.62330(18) -0.19772(14) 0.49246(11) 0.0244(4) Uani 1 1 d . . .
H28A H 0.5791 -0.2358 0.4384 0.029 Uiso 1 1 calc R . .
C29 C 0.65036(18) -0.09484(14) 0.51730(11) 0.0249(4) Uani 1 1 d . . .
H29A H 0.6249 -0.0628 0.4802 0.030 Uiso 1 1 calc R . .
C30 C 0.71485(17) -0.03858(13) 0.59663(11) 0.0212(3) Uani 1 1 d . . .
H30A H 0.7328 0.0319 0.6139 0.025 Uiso 1 1 calc R . .
C31 C 1.13291(15) 0.05601(11) 0.68458(10) 0.0151(3) Uani 1 1 d . . .
C32 C 1.08708(16) -0.00477(12) 0.60158(10) 0.0177(3) Uani 1 1 d . . .
H32A H 1.0024 0.0045 0.5773 0.021 Uiso 1 1 calc R . .
C33 C 1.16530(17) -0.07836(12) 0.55490(10) 0.0210(3) Uani 1 1 d . . .
H33A H 1.1342 -0.1194 0.4986 0.025 Uiso 1 1 calc R . .
C34 C 1.28916(18) -0.09226(13) 0.59015(11) 0.0236(4) Uani 1 1 d . . .
H34A H 1.3415 -0.1437 0.5583 0.028 Uiso 1 1 calc R . .
C35 C 1.33622(17) -0.03132(13) 0.67152(11) 0.0232(3) Uani 1 1 d . . .
H35A H 1.4216 -0.0402 0.6951 0.028 Uiso 1 1 calc R . .
C36 C 1.25855(16) 0.04311(12) 0.71898(10) 0.0191(3) Uani 1 1 d . . .
H36A H 1.2912 0.0851 0.7748 0.023 Uiso 1 1 calc R . .
C37 C 1.11883(15) 0.22253(12) 0.84120(9) 0.0160(3) Uani 1 1 d . . .
C38 C 1.13523(17) 0.18665(12) 0.90591(10) 0.0204(3) Uani 1 1 d . . .
H38A H 1.0923 0.1233 0.8995 0.025 Uiso 1 1 calc R . .
C39 C 1.21473(18) 0.24430(13) 0.97978(10) 0.0225(3) Uani 1 1 d . . .
H39A H 1.2269 0.2199 1.0236 0.027 Uiso 1 1 calc R . .
C40 C 1.27605(17) 0.33713(13) 0.98941(10) 0.0217(3) Uani 1 1 d . . .
H40A H 1.3308 0.3760 1.0397 0.026 Uiso 1 1 calc R . .
C41 C 1.25793(17) 0.37355(12) 0.92611(10) 0.0211(3) Uani 1 1 d . . .
H41A H 1.2986 0.4379 0.9336 0.025 Uiso 1 1 calc R . .
C42 C 1.18014(16) 0.31609(12) 0.85148(10) 0.0186(3) Uani 1 1 d . . .
H42A H 1.1690 0.3407 0.8078 0.022 Uiso 1 1 calc R . .
C43 C 0.97761(16) 0.21818(11) 0.68551(10) 0.0161(3) Uani 1 1 d . . .
C44 C 1.07278(17) 0.24334(12) 0.63898(10) 0.0191(3) Uani 1 1 d . . .
H44A H 1.1617 0.2219 0.6394 0.023 Uiso 1 1 calc R . .
C45 C 1.03724(18) 0.29984(13) 0.59204(11) 0.0222(3) Uani 1 1 d . . .
H45A H 1.1019 0.3172 0.5605 0.027 Uiso 1 1 calc R . .
C46 C 0.90749(19) 0.33087(13) 0.59131(11) 0.0243(4) Uani 1 1 d . . .
H46A H 0.8834 0.3693 0.5591 0.029 Uiso 1 1 calc R . .
C47 C 0.81238(18) 0.30600(13) 0.63752(11) 0.0229(4) Uani 1 1 d . . .
H47A H 0.7235 0.3274 0.6368 0.027 Uiso 1 1 calc R . .
C48 C 0.84722(16) 0.24984(12) 0.68480(10) 0.0185(3) Uani 1 1 d . . .
H48A H 0.7824 0.2330 0.7166 0.022 Uiso 1 1 calc R . .
C49 C 0.5218(2) 0.37737(14) 0.79374(12) 0.0284(4) Uani 1 1 d . . .
H49A H 0.5744 0.4077 0.7611 0.034 Uiso 1 1 calc R . .
H49B H 0.4389 0.4130 0.8076 0.034 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'
Mn Mn 0.3368 0.7283 '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'
Cl Cl 0.1484 0.1585 '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
N1 Mn1 S2 104.55(5) . . ?
N1 Mn1 S1 113.95(5) . . ?
S2 Mn1 S1 87.882(18) . . ?
N1 Mn1 S4 95.75(5) . . ?
S2 Mn1 S4 86.691(18) . . ?
S1 Mn1 S4 150.220(19) . . ?
N1 Mn1 S3 99.56(5) . . ?
S2 Mn1 S3 155.55(2) . . ?
S1 Mn1 S3 86.049(17) . . ?
S4 Mn1 S3 86.906(17) . . ?
O1 N1 Mn1 176.87(14) . . ?
P1 N2 P2 139.18(9) . . ?
N2 P1 C19 107.77(7) . . ?
N2 P1 C25 112.14(7) . . ?
C19 P1 C25 106.18(7) . . ?
N2 P1 C13 114.21(7) . . ?
C19 P1 C13 107.50(8) . . ?
C25 P1 C13 108.62(8) . . ?
N2 P2 C37 110.33(7) . . ?
N2 P2 C43 109.02(7) . . ?
C37 P2 C43 109.24(7) . . ?
N2 P2 C31 114.93(7) . . ?
C37 P2 C31 107.24(7) . . ?
C43 P2 C31 105.88(7) . . ?
C1 S1 Mn1 106.25(6) . . ?
C6 S2 Mn1 106.68(6) . . ?
C7 S3 Mn1 99.33(6) . . ?
C12 S4 Mn1 98.73(6) . . ?
C6 C1 C2 119.38(16) . . ?
C6 C1 S1 119.67(13) . . ?
C2 C1 S1 120.92(13) . . ?
C3 C2 C1 120.63(17) . . ?
C3 C2 H2A 119.7 . . ?
C1 C2 H2A 119.7 . . ?
C2 C3 C4 119.94(17) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 120.23(17) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 C6 120.42(17) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C1 C6 C5 119.36(16) . . ?
C1 C6 S2 119.53(13) . . ?
C5 C6 S2 121.10(13) . . ?
C8 C7 C12 119.38(16) . . ?
C8 C7 S3 120.99(13) . . ?
C12 C7 S3 119.63(13) . . ?
C9 C8 C7 120.03(17) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C8 C9 C10 120.42(18) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
C11 C10 C9 120.29(17) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C10 C11 C12 120.11(17) . . ?
C10 C11 H11A 119.9 . . ?
C12 C11 H11A 119.9 . . ?
C11 C12 C7 119.59(16) . . ?
C11 C12 S4 121.24(14) . . ?
C7 C12 S4 119.16(13) . . ?
C14 C13 C18 119.32(15) . . ?
C14 C13 P1 119.94(13) . . ?
C18 C13 P1 120.31(13) . . ?
C15 C14 C13 119.88(18) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C16 C15 C14 120.39(18) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C17 C16 C15 120.18(17) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C16 C17 C18 120.10(19) . . ?
C16 C17 H17A 119.9 . . ?
C18 C17 H17A 119.9 . . ?
C17 C18 C13 120.11(18) . . ?
C17 C18 H18A 119.9 . . ?
C13 C18 H18A 119.9 . . ?
C24 C19 C20 120.05(15) . . ?
C24 C19 P1 119.93(13) . . ?
C20 C19 P1 119.94(13) . . ?
C21 C20 C19 119.82(16) . . ?
C21 C20 H20A 120.1 . . ?
C19 C20 H20A 120.1 . . ?
C20 C21 C22 120.15(17) . . ?
C20 C21 H21A 119.9 . . ?
C22 C21 H21A 119.9 . . ?
C21 C22 C23 120.29(17) . . ?
C21 C22 H22A 119.9 . . ?
C23 C22 H22A 119.9 . . ?
C22 C23 C24 119.91(17) . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C23 C24 C19 119.79(16) . . ?
C23 C24 H24A 120.1 . . ?
C19 C24 H24A 120.1 . . ?
C26 C25 C30 119.88(15) . . ?
C26 C25 P1 120.75(12) . . ?
C30 C25 P1 119.13(12) . . ?
C27 C26 C25 120.06(16) . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C28 C27 C26 120.00(16) . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C27 C28 C29 120.30(16) . . ?
C27 C28 H28A 119.9 . . ?
C29 C28 H28A 119.9 . . ?
C28 C29 C30 120.06(16) . . ?
C28 C29 H29A 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C29 C30 C25 119.70(16) . . ?
C29 C30 H30A 120.1 . . ?
C25 C30 H30A 120.1 . . ?
C36 C31 C32 119.49(14) . . ?
C36 C31 P2 122.09(12) . . ?
C32 C31 P2 118.32(12) . . ?
C33 C32 C31 119.97(15) . . ?
C33 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C32 C33 C34 120.25(15) . . ?
C32 C33 H33A 119.9 . . ?
C34 C33 H33A 119.9 . . ?
C35 C34 C33 120.10(16) . . ?
C35 C34 H34A 119.9 . . ?
C33 C34 H34A 119.9 . . ?
C34 C35 C36 120.13(15) . . ?
C34 C35 H35A 119.9 . . ?
C36 C35 H35A 119.9 . . ?
C35 C36 C31 120.04(15) . . ?
C35 C36 H36A 120.0 . . ?
C31 C36 H36A 120.0 . . ?
C42 C37 C38 119.93(14) . . ?
C42 C37 P2 121.53(12) . . ?
C38 C37 P2 118.52(12) . . ?
C39 C38 C37 119.68(16) . . ?
C39 C38 H38A 120.2 . . ?
C37 C38 H38A 120.2 . . ?
C40 C39 C38 120.07(16) . . ?
C40 C39 H39A 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C41 C40 C39 120.34(15) . . ?
C41 C40 H40A 119.8 . . ?
C39 C40 H40A 119.8 . . ?
C40 C41 C42 120.17(16) . . ?
C40 C41 H41A 119.9 . . ?
C42 C41 H41A 119.9 . . ?
C37 C42 C41 119.79(15) . . ?
C37 C42 H42A 120.1 . . ?
C41 C42 H42A 120.1 . . ?
C48 C43 C44 119.91(15) . . ?
C48 C43 P2 119.94(13) . . ?
C44 C43 P2 120.15(12) . . ?
C45 C44 C43 119.88(15) . . ?
C45 C44 H44A 120.1 . . ?
C43 C44 H44A 120.1 . . ?
C46 C45 C44 120.03(16) . . ?
C46 C45 H45A 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C45 C46 C47 120.31(16) . . ?
C45 C46 H46A 119.8 . . ?
C47 C46 H46A 119.8 . . ?
C48 C47 C46 120.03(16) . . ?
C48 C47 H47A 120.0 . . ?
C46 C47 H47A 120.0 . . ?
C47 C48 C43 119.85(16) . . ?
C47 C48 H48A 120.1 . . ?
C43 C48 H48A 120.1 . . ?
Cl2 C49 Cl1 110.72(10) . . ?
Cl2 C49 H49A 109.5 . . ?
Cl1 C49 H49A 109.5 . . ?
Cl2 C49 H49B 109.5 . . ?
Cl1 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
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
Mn1 N1 1.6355(14) . ?
Mn1 S2 2.2474(5) . ?
Mn1 S1 2.2579(5) . ?
Mn1 S4 2.2703(5) . ?
Mn1 S3 2.2793(5) . ?
N1 O1 1.1861(18) . ?
N2 P1 1.5815(14) . ?
N2 P2 1.5849(14) . ?
P1 C19 1.7972(17) . ?
P1 C25 1.8001(16) . ?
P1 C13 1.8011(16) . ?
P2 C37 1.7934(15) . ?
P2 C43 1.7938(16) . ?
P2 C31 1.8012(16) . ?
Cl1 C49 1.7729(19) . ?
Cl2 C49 1.7623(18) . ?
S1 C1 1.7462(17) . ?
S2 C6 1.7434(18) . ?
S3 C7 1.7506(17) . ?
S4 C12 1.7539(18) . ?
C1 C6 1.403(2) . ?
C1 C2 1.403(2) . ?
C2 C3 1.375(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.402(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.375(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.405(2) . ?
C5 H5A 0.9500 . ?
C7 C8 1.403(2) . ?
C7 C12 1.406(2) . ?
C8 C9 1.384(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.390(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.382(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.402(2) . ?
C11 H11A 0.9500 . ?
C13 C14 1.394(2) . ?
C13 C18 1.397(2) . ?
C14 C15 1.391(2) . ?
C14 H14A 0.9500 . ?
C15 C16 1.382(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.379(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.392(2) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C24 1.393(2) . ?
C19 C20 1.398(2) . ?
C20 C21 1.382(2) . ?
C20 H20A 0.9500 . ?
C21 C22 1.389(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.389(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.390(2) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.394(2) . ?
C25 C30 1.395(2) . ?
C26 C27 1.389(2) . ?
C26 H26A 0.9500 . ?
C27 C28 1.385(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.388(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.393(2) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C36 1.394(2) . ?
C31 C32 1.401(2) . ?
C32 C33 1.386(2) . ?
C32 H32A 0.9500 . ?
C33 C34 1.390(2) . ?
C33 H33A 0.9500 . ?
C34 C35 1.383(2) . ?
C34 H34A 0.9500 . ?
C35 C36 1.394(2) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C42 1.392(2) . ?
C37 C38 1.401(2) . ?
C38 C39 1.393(2) . ?
C38 H38A 0.9500 . ?
C39 C40 1.385(2) . ?
C39 H39A 0.9500 . ?
C40 C41 1.385(2) . ?
C40 H40A 0.9500 . ?
C41 C42 1.393(2) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 C48 1.395(2) . ?
C43 C44 1.396(2) . ?
C44 C45 1.390(2) . ?
C44 H44A 0.9500 . ?
C45 C46 1.385(2) . ?
C45 H45A 0.9500 . ?
C46 C47 1.390(3) . ?
C46 H46A 0.9500 . ?
C47 C48 1.389(2) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
