#------------------------------------------------------------------------------
#$Date: 2024-07-09 05:02:26 +0300 (Tue, 09 Jul 2024) $
#$Revision: 293324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312536.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312536
loop_
_publ_author_name
'Klein-Hessling, Christian'
'Blockhaus, Tobias'
'Sünkel, Karlheinz'
_publ_section_title
;
 Synthesis, spectroscopic and crystallographic characterization of various
 cymantrenyl thioethers
 [Mn{C₅HₓBry(SMe)z}(PPh₃)(CO)₂].
;
_journal_coeditor_code           QF3063
_journal_issue                   8
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S205322962400603X
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Mn (C6 H7 S) (C18 H15 P) (C O)2]'
_chemical_formula_moiety         'C26 H22 Mn O2 P S'
_chemical_formula_sum            'C26 H22 Mn O2 P S'
_chemical_formula_weight         484.40
_chemical_name_systematic
Dicarbonyl[η⁵-1-(methylsulfanyl)cyclopentadienyl](triphenylphosphane-κP)manganese
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 96.6960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7281(3)
_cell_length_b                   16.8523(6)
_cell_length_c                   18.0339(7)
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.3594
_cell_measurement_theta_min      3.0157
_cell_volume                     2332.65(15)
_computing_cell_refinement
;
APEX2 (Bruker, 2011)
;
_computing_data_collection
;
APEX2 (Bruker, 2011)
;
_computing_data_reduction
;
SAINT (Bruker, 2011)
;
_computing_publication_material
;
Mercury (Macrae et al., 2020)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'mix of omega and phi scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            46361
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.397
_diffrn_reflns_theta_min         3.016
_diffrn_source                   'rotating anode generator'
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS2016; Krause et al.,  2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0399P)²+0.9836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                4190
_reflns_number_total             4773
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            qf3063.cif
_cod_data_source_block           compd_1b
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312536
_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   0.929
_shelx_estimated_absorpt_t_max   0.978
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.5537(2) 0.42764(10) 0.64027(10) 0.0388(4) Uani d 1 . .
C C2 0.4595(3) 0.43295(11) 0.56776(11) 0.0432(4) Uani d 1 . .
H H2 0.381408 0.472787 0.550826 0.052 Uiso calc 1 . .
C C3 0.5057(3) 0.36712(13) 0.52628(11) 0.0482(5) Uani d 1 . .
H H3 0.462484 0.355775 0.477126 0.058 Uiso calc 1 . .
C C4 0.6284(3) 0.32125(12) 0.57171(12) 0.0479(5) Uani d 1 . .
H H4 0.680813 0.274719 0.557820 0.057 Uiso calc 1 . .
C C5 0.6575(2) 0.35865(12) 0.64198(12) 0.0438(4) Uani d 1 . .
H H5 0.732479 0.340831 0.682651 0.053 Uiso calc 1 . .
C C6 0.2130(2) 0.36971(11) 0.66111(11) 0.0419(4) Uani d 1 . .
C C7 0.4256(2) 0.25425(12) 0.69360(11) 0.0432(4) Uani d 1 . .
C C8 0.7341(3) 0.55679(16) 0.69405(17) 0.0727(7) Uani d 1 . .
H H81A 0.834736 0.523563 0.693213 0.109 Uiso calc 1 . .
H H81B 0.757010 0.596246 0.732331 0.109 Uiso calc 1 . .
H H81C 0.708122 0.582377 0.646487 0.109 Uiso calc 1 . .
C C101 0.3447(2) 0.18065(10) 0.49017(10) 0.0338(4) Uani d 1 . .
C C102 0.3118(3) 0.17738(11) 0.41275(10) 0.0427(4) Uani d 1 . .
H H102 0.221647 0.207305 0.388133 0.051 Uiso calc 1 . .
C C103 0.4126(3) 0.12982(13) 0.37206(11) 0.0513(5) Uani d 1 . .
H H103 0.389198 0.127979 0.320323 0.062 Uiso calc 1 . .
C C104 0.5466(3) 0.08539(13) 0.40734(12) 0.0524(5) Uani d 1 . .
H H104 0.612767 0.053131 0.379688 0.063 Uiso calc 1 . .
C C105 0.5827(3) 0.08881(12) 0.48392(12) 0.0481(5) Uani d 1 . .
H H105 0.674230 0.059297 0.508015 0.058 Uiso calc 1 . .
C C106 0.4828(2) 0.13608(11) 0.52495(11) 0.0409(4) Uani d 1 . .
H H106 0.508292 0.138173 0.576606 0.049 Uiso calc 1 . .
C C111 0.0476(2) 0.28520(10) 0.48332(9) 0.0342(4) Uani d 1 . .
C C112 0.0407(2) 0.36650(12) 0.47192(11) 0.0441(4) Uani d 1 . .
H H112 0.122939 0.399212 0.498399 0.053 Uiso calc 1 . .
C C113 -0.0889(3) 0.39947(14) 0.42096(12) 0.0545(5) Uani d 1 . .
H H113 -0.092180 0.454077 0.413451 0.065 Uiso calc 1 . .
C C114 -0.2110(3) 0.35232(15) 0.38198(12) 0.0552(6) Uani d 1 . .
H H114 -0.296835 0.374738 0.347914 0.066 Uiso calc 1 . .
C C115 -0.2070(3) 0.27165(15) 0.39313(12) 0.0551(5) Uani d 1 . .
H H115 -0.290436 0.239510 0.366655 0.066 Uiso calc 1 . .
C C116 -0.0793(2) 0.23812(12) 0.44365(11) 0.0444(4) Uani d 1 . .
H H116 -0.078177 0.183526 0.451214 0.053 Uiso calc 1 . .
C C121 0.0969(2) 0.16794(10) 0.59596(9) 0.0342(4) Uani d 1 . .
C C122 -0.0102(3) 0.19413(12) 0.64774(11) 0.0456(4) Uani d 1 . .
H H122 -0.012089 0.247755 0.659804 0.055 Uiso calc 1 . .
C C123 -0.1141(3) 0.14162(15) 0.68161(13) 0.0572(5) Uani d 1 . .
H H123 -0.186917 0.160412 0.715268 0.069 Uiso calc 1 . .
C C124 -0.1105(3) 0.06194(15) 0.66585(14) 0.0611(6) Uani d 1 . .
H H124 -0.179201 0.026629 0.689176 0.073 Uiso calc 1 . .
C C125 -0.0043(3) 0.03497(13) 0.61527(15) 0.0635(6) Uani d 1 . .
H H125 -0.001524 -0.018893 0.604241 0.076 Uiso calc 1 . .
C C126 0.0985(3) 0.08723(12) 0.58058(12) 0.0498(5) Uani d 1 . .
H H126 0.169783 0.068023 0.546484 0.060 Uiso calc 1 . .
O O1 0.1026(2) 0.40092(11) 0.68817(11) 0.0715(5) Uani d 1 . .
O O2 0.4577(2) 0.20876(11) 0.74104(10) 0.0735(5) Uani d 1 . .
P P1 0.22139(5) 0.24217(2) 0.54943(2) 0.02962(10) Uani d 1 . .
S S1 0.55170(7) 0.49737(3) 0.71293(3) 0.05091(14) Uani d 1 . .
Mn Mn1 0.39016(3) 0.32610(2) 0.62211(2) 0.03037(8) Uani d 1 . .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5 C1 C2 . . 107.49(17) ?
C5 C1 S1 . . 126.00(15) ?
C2 C1 S1 . . 126.41(14) ?
C5 C1 Mn1 . . 70.54(10) ?
C2 C1 Mn1 . . 71.25(10) ?
S1 C1 Mn1 . . 126.45(10) ?
C3 C2 C1 . . 107.72(17) ?
C3 C2 Mn1 . . 70.96(11) ?
C1 C2 Mn1 . . 69.88(10) ?
C3 C2 H2 . . 126.1 ?
C1 C2 H2 . . 126.1 ?
Mn1 C2 H2 . . 124.6 ?
C2 C3 C4 . . 108.59(18) ?
C2 C3 Mn1 . . 70.81(10) ?
C4 C3 Mn1 . . 70.79(11) ?
C2 C3 H3 . . 125.7 ?
C4 C3 H3 . . 125.7 ?
Mn1 C3 H3 . . 124.3 ?
C5 C4 C3 . . 107.63(17) ?
C5 C4 Mn1 . . 69.94(11) ?
C3 C4 Mn1 . . 70.91(11) ?
C5 C4 H4 . . 126.2 ?
C3 C4 H4 . . 126.2 ?
Mn1 C4 H4 . . 124.6 ?
C4 C5 C1 . . 108.56(18) ?
C4 C5 Mn1 . . 71.56(11) ?
C1 C5 Mn1 . . 70.74(10) ?
C4 C5 H5 . . 125.7 ?
C1 C5 H5 . . 125.7 ?
Mn1 C5 H5 . . 123.6 ?
O1 C6 Mn1 . . 176.73(18) ?
O2 C7 Mn1 . . 176.40(18) ?
S1 C8 H81A . . 109.5 ?
S1 C8 H81B . . 109.5 ?
H81A C8 H81B . . 109.5 ?
S1 C8 H81C . . 109.5 ?
H81A C8 H81C . . 109.5 ?
H81B C8 H81C . . 109.5 ?
C102 C101 C106 . . 118.12(16) ?
C102 C101 P1 . . 124.12(13) ?
C106 C101 P1 . . 117.73(13) ?
C103 C102 C101 . . 120.41(18) ?
C103 C102 H102 . . 119.8 ?
C101 C102 H102 . . 119.8 ?
C104 C103 C102 . . 120.68(19) ?
C104 C103 H103 . . 119.7 ?
C102 C103 H103 . . 119.7 ?
C103 C104 C105 . . 119.68(18) ?
C103 C104 H104 . . 120.2 ?
C105 C104 H104 . . 120.2 ?
C104 C105 C106 . . 120.02(19) ?
C104 C105 H105 . . 120.0 ?
C106 C105 H105 . . 120.0 ?
C105 C106 C101 . . 121.06(18) ?
C105 C106 H106 . . 119.5 ?
C101 C106 H106 . . 119.5 ?
C112 C111 C116 . . 118.32(16) ?
C112 C111 P1 . . 119.93(14) ?
C116 C111 P1 . . 121.74(14) ?
C111 C112 C113 . . 120.29(19) ?
C111 C112 H112 . . 119.9 ?
C113 C112 H112 . . 119.9 ?
C114 C113 C112 . . 120.6(2) ?
C114 C113 H113 . . 119.7 ?
C112 C113 H113 . . 119.7 ?
C113 C114 C115 . . 119.90(19) ?
C113 C114 H114 . . 120.0 ?
C115 C114 H114 . . 120.0 ?
C114 C115 C116 . . 120.2(2) ?
C114 C115 H115 . . 119.9 ?
C116 C115 H115 . . 119.9 ?
C115 C116 C111 . . 120.75(19) ?
C115 C116 H116 . . 119.6 ?
C111 C116 H116 . . 119.6 ?
C126 C121 C122 . . 117.73(17) ?
C126 C121 P1 . . 123.89(14) ?
C122 C121 P1 . . 118.34(14) ?
C123 C122 C121 . . 121.0(2) ?
C123 C122 H122 . . 119.5 ?
C121 C122 H122 . . 119.5 ?
C124 C123 C122 . . 120.5(2) ?
C124 C123 H123 . . 119.8 ?
C122 C123 H123 . . 119.8 ?
C123 C124 C125 . . 119.3(2) ?
C123 C124 H124 . . 120.4 ?
C125 C124 H124 . . 120.4 ?
C124 C125 C126 . . 120.6(2) ?
C124 C125 H125 . . 119.7 ?
C126 C125 H125 . . 119.7 ?
C125 C126 C121 . . 120.9(2) ?
C125 C126 H126 . . 119.5 ?
C121 C126 H126 . . 119.5 ?
C101 P1 C111 . . 103.59(8) ?
C101 P1 C121 . . 102.50(8) ?
C111 P1 C121 . . 100.53(8) ?
C101 P1 Mn1 . . 113.03(6) ?
C111 P1 Mn1 . . 117.51(6) ?
C121 P1 Mn1 . . 117.53(6) ?
C1 S1 C8 . . 98.99(11) ?
C7 Mn1 C6 . . 93.22(9) ?
C7 Mn1 C5 . . 89.35(8) ?
C6 Mn1 C5 . . 127.37(8) ?
C7 Mn1 C1 . . 113.56(8) ?
C6 Mn1 C1 . . 94.47(8) ?
C5 Mn1 C1 . . 38.71(7) ?
C7 Mn1 C2 . . 151.88(8) ?
C6 Mn1 C2 . . 94.52(8) ?
C5 Mn1 C2 . . 64.64(8) ?
C1 Mn1 C2 . . 38.87(7) ?
C7 Mn1 C4 . . 102.41(9) ?
C6 Mn1 C4 . . 157.64(8) ?
C5 Mn1 C4 . . 38.50(8) ?
C1 Mn1 C4 . . 64.73(7) ?
C2 Mn1 C4 . . 64.35(8) ?
C7 Mn1 C3 . . 139.76(9) ?
C6 Mn1 C3 . . 126.78(9) ?
C5 Mn1 C3 . . 64.29(8) ?
C1 Mn1 C3 . . 64.58(7) ?
C2 Mn1 C3 . . 38.23(8) ?
C4 Mn1 C3 . . 38.30(8) ?
C7 Mn1 P1 . . 91.40(6) ?
C6 Mn1 P1 . . 94.01(6) ?
C5 Mn1 P1 . . 138.50(6) ?
C1 Mn1 P1 . . 153.08(5) ?
C2 Mn1 P1 . . 114.93(6) ?
C4 Mn1 P1 . . 101.40(6) ?
C3 Mn1 P1 . . 90.04(6) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C5 . 1.411(3) ?
C1 C2 . 1.423(3) ?
C1 S1 . 1.7614(19) ?
C1 Mn1 . 2.1296(17) ?
C2 C3 . 1.407(3) ?
C2 Mn1 . 2.1477(18) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.410(3) ?
C3 Mn1 . 2.1497(18) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.410(3) ?
C4 Mn1 . 2.1481(19) ?
C4 H4 . 0.9300 ?
C5 Mn1 . 2.1270(18) ?
C5 H5 . 0.9300 ?
C6 O1 . 1.158(2) ?
C6 Mn1 . 1.7704(19) ?
C7 O2 . 1.154(2) ?
C7 Mn1 . 1.7667(19) ?
C8 S1 . 1.794(2) ?
C8 H81A . 0.9600 ?
C8 H81B . 0.9600 ?
C8 H81C . 0.9600 ?
C101 C102 . 1.391(2) ?
C101 C106 . 1.393(2) ?
C101 P1 . 1.8338(17) ?
C102 C103 . 1.386(3) ?
C102 H102 . 0.9300 ?
C103 C104 . 1.373(3) ?
C103 H103 . 0.9300 ?
C104 C105 . 1.378(3) ?
C104 H104 . 0.9300 ?
C105 C106 . 1.382(3) ?
C105 H105 . 0.9300 ?
C106 H106 . 0.9300 ?
C111 C112 . 1.386(3) ?
C111 C116 . 1.393(3) ?
C111 P1 . 1.8377(17) ?
C112 C113 . 1.394(3) ?
C112 H112 . 0.9300 ?
C113 C114 . 1.364(3) ?
C113 H113 . 0.9300 ?
C114 C115 . 1.374(3) ?
C114 H114 . 0.9300 ?
C115 C116 . 1.384(3) ?
C115 H115 . 0.9300 ?
C116 H116 . 0.9300 ?
C121 C126 . 1.389(3) ?
C121 C122 . 1.390(3) ?
C121 P1 . 1.8393(17) ?
C122 C123 . 1.384(3) ?
C122 H122 . 0.9300 ?
C123 C124 . 1.373(3) ?
C123 H123 . 0.9300 ?
C124 C125 . 1.374(4) ?
C124 H124 . 0.9300 ?
C125 C126 . 1.384(3) ?
C125 H125 . 0.9300 ?
C126 H126 . 0.9300 ?
P1 Mn1 . 2.2407(5) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 C1 C2 C3 . . . . 0.4(2) ?
S1 C1 C2 C3 . . . . 176.85(14) ?
Mn1 C1 C2 C3 . . . . -61.20(13) ?
C5 C1 C2 Mn1 . . . . 61.59(13) ?
S1 C1 C2 Mn1 . . . . -121.95(15) ?
C1 C2 C3 C4 . . . . -0.5(2) ?
Mn1 C2 C3 C4 . . . . -61.01(13) ?
C1 C2 C3 Mn1 . . . . 60.50(12) ?
C2 C3 C4 C5 . . . . 0.4(2) ?
Mn1 C3 C4 C5 . . . . -60.60(13) ?
C2 C3 C4 Mn1 . . . . 61.02(13) ?
C3 C4 C5 C1 . . . . -0.2(2) ?
Mn1 C4 C5 C1 . . . . -61.40(13) ?
C3 C4 C5 Mn1 . . . . 61.23(13) ?
C2 C1 C5 C4 . . . . -0.1(2) ?
S1 C1 C5 C4 . . . . -176.61(14) ?
Mn1 C1 C5 C4 . . . . 61.91(13) ?
C2 C1 C5 Mn1 . . . . -62.05(12) ?
S1 C1 C5 Mn1 . . . . 121.48(15) ?
C106 C101 C102 C103 . . . . 1.1(3) ?
P1 C101 C102 C103 . . . . 179.34(15) ?
C101 C102 C103 C104 . . . . -0.2(3) ?
C102 C103 C104 C105 . . . . -0.8(3) ?
C103 C104 C105 C106 . . . . 0.8(3) ?
C104 C105 C106 C101 . . . . 0.2(3) ?
C102 C101 C106 C105 . . . . -1.1(3) ?
P1 C101 C106 C105 . . . . -179.46(15) ?
C116 C111 C112 C113 . . . . -1.1(3) ?
P1 C111 C112 C113 . . . . 178.93(15) ?
C111 C112 C113 C114 . . . . 0.4(3) ?
C112 C113 C114 C115 . . . . 0.3(3) ?
C113 C114 C115 C116 . . . . -0.1(3) ?
C114 C115 C116 C111 . . . . -0.6(3) ?
C112 C111 C116 C115 . . . . 1.2(3) ?
P1 C111 C116 C115 . . . . -178.80(16) ?
C126 C121 C122 C123 . . . . -1.3(3) ?
P1 C121 C122 C123 . . . . 176.52(16) ?
C121 C122 C123 C124 . . . . 1.5(3) ?
C122 C123 C124 C125 . . . . -0.9(4) ?
C123 C124 C125 C126 . . . . 0.2(4) ?
C124 C125 C126 C121 . . . . 0.0(4) ?
C122 C121 C126 C125 . . . . 0.6(3) ?
P1 C121 C126 C125 . . . . -177.09(17) ?
C102 C101 P1 C111 . . . . 4.93(18) ?
C106 C101 P1 C111 . . . . -176.84(14) ?
C102 C101 P1 C121 . . . . 109.18(16) ?
C106 C101 P1 C121 . . . . -72.59(15) ?
C102 C101 P1 Mn1 . . . . -123.32(15) ?
C106 C101 P1 Mn1 . . . . 54.91(15) ?
C112 C111 P1 C101 . . . . -115.98(15) ?
C116 C111 P1 C101 . . . . 64.01(16) ?
C112 C111 P1 C121 . . . . 138.27(15) ?
C116 C111 P1 C121 . . . . -41.74(16) ?
C112 C111 P1 Mn1 . . . . 9.44(16) ?
C116 C111 P1 Mn1 . . . . -170.56(13) ?
C126 C121 P1 C101 . . . . -4.02(18) ?
C122 C121 P1 C101 . . . . 178.35(15) ?
C126 C121 P1 C111 . . . . 102.60(17) ?
C122 C121 P1 C111 . . . . -75.03(16) ?
C126 C121 P1 Mn1 . . . . -128.59(15) ?
C122 C121 P1 Mn1 . . . . 53.78(16) ?
C5 C1 S1 C8 . . . . 83.89(19) ?
C2 C1 S1 C8 . . . . -91.92(19) ?
Mn1 C1 S1 C8 . . . . 175.31(14) ?
