#------------------------------------------------------------------------------
#$Date: 2017-03-06 13:36:20 +0200 (Mon, 06 Mar 2017) $
#$Revision: 193993 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/38/7103840.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_7103840
loop_
_publ_author_name
'Javier Ruiz'
'M Rosario Diaz'
'Santiago Garcia-Granda'
'Roberto Quesada'
'Victor Riera'
_publ_section_title
;
Dithiocarbamyl-substituted diphosphanylmethanide 
complexes of manganese(I): A new type of ambivalent metalloligands.
;
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/b305045a
_journal_year                    2003
_chemical_formula_moiety         'C32 H26 Mn N O4 P2 S2'
_chemical_formula_sum            'C32 H26 Mn N O4 P2 S2'
_chemical_formula_weight         669.54
_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                95.264(5)
_cell_angle_beta                 104.315(4)
_cell_angle_gamma                115.24(4)
_cell_formula_units_Z            2
_cell_length_a                   10.5648(7)
_cell_length_b                   11.6965(6)
_cell_length_c                   15.0420(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      3
_cell_volume                     1587.29(64)
_computing_cell_refinement       'CRYSDA (Beurskens et al, 1992)'
_computing_data_collection
;
Nonius CAD-4 Diffractometer Control Software. Data collection with profile 
analysis over all refelctions (Lehmen and Larsen, 1974; Grant and Gable, 
1978)
;
_computing_data_reduction        'THE REFLEX (local program)'
_computing_molecular_graphics
;
EUCLID (Speck, 1982)
;
_computing_publication_material
;
All calculations are made at the University of Oviedo on the Scientific 
Computer Centre and X-Ray group ALPHA/AXP-compututer
;
_computing_structure_refinement
;
Anisotropic least-square carried out with  SHELXS-97 (Sheldrick, 1997).
Geometric calculations made with PARST (Nardelli, 1983).
;
_computing_structure_solution
;
Direct Methods using SHELXS97 (Sheldrick,1997).
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω-2θ
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0808
_diffrn_reflns_limit_h_max       -1
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5620
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        3.82
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         5620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0452P)²+0.3971P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                3245
_reflns_number_total             5620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b305045a.txt
_cod_data_source_block           2
_cod_depositor_comments
;
 Replacing data name '_geom_contact_atom_site_label_1' with
 '_geom_hbond_atom_site_label_A' to match all the other data items
 within the loop.

 Antanas Vaitkus,
 2017-03-06

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 'None' changed to
'none' 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 

The following automatic conversions were performed:
data name '_geom_bond_atom_site_label_D' replaced with
'_geom_hbond_atom_site_label_D' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_atom_site_label_H' replaced with
'_geom_hbond_atom_site_label_H' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_distance_DH' replaced with '_geom_hbond_distance_DH'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_HA' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_DA' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_angle_DHA' replaced with '_geom_hbond_angle_DHA' as
specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_site_symmetry_A' replaced with
'_geom_hbond_site_symmetry_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7103840
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.50670(6) 0.29599(6) 0.60580(4) 0.04039(17) Uani 1 d . . .
P1 P 0.40345(10) 0.15503(9) 0.69946(6) 0.0363(2) Uani 1 d . . .
P2 P 0.66389(10) 0.37215(9) 0.76043(6) 0.0378(2) Uani 1 d . . .
S1 S 0.56909(10) 0.22455(10) 0.91522(6) 0.0420(2) Uani 1 d . . .
S2 S 0.77786(13) 0.11687(13) 0.89209(8) 0.0677(3) Uani 1 d . . .
N1 N 0.7071(3) 0.1467(3) 1.0453(2) 0.0513(8) Uani 1 d . . .
O1 O 0.6999(4) 0.5162(3) 0.5409(2) 0.0816(10) Uani 1 d . . .
O2 O 0.2747(4) 0.1762(4) 0.4192(2) 0.0895(11) Uani 1 d . . .
O3 O 0.6428(3) 0.1277(3) 0.5651(2) 0.0630(8) Uani 1 d . . .
O4 O 0.3639(3) 0.4512(3) 0.6594(2) 0.0702(9) Uani 1 d . . .
C10 C 0.6240(5) 0.4296(4) 0.5642(3) 0.0548(10) Uani 1 d . . .
C20 C 0.3631(5) 0.2190(4) 0.4915(3) 0.0566(10) Uani 1 d . . .
C30 C 0.5925(4) 0.1931(4) 0.5806(2) 0.0463(9) Uani 1 d . . .
C40 C 0.4176(4) 0.3910(4) 0.6388(3) 0.0502(10) Uani 1 d . . .
C1 C 0.5571(4) 0.2384(3) 0.7996(2) 0.0363(8) Uani 1 d . . .
C2 C 0.6917(4) 0.1571(4) 0.9569(2) 0.0415(8) Uani 1 d . . .
C3 C 0.6213(7) 0.1719(7) 1.1005(4) 0.0681(14) Uani 1 d . . .
H3A H 0.578(7) 0.108(7) 1.130(5) 0.15(3) Uiso 1 d . . .
H3B H 0.591(6) 0.227(6) 1.091(4) 0.11(2) Uiso 1 d . . .
H3C H 0.703(7) 0.232(7) 1.159(6) 0.16(3) Uiso 1 d . . .
C4 C 0.8137(6) 0.1067(7) 1.0957(4) 0.0862(17) Uani 1 d . . .
H4A H 0.7888 0.0775 1.1495 0.14(2) Uiso 1 calc R . .
H4B H 0.9111 0.1790 1.1160 0.18(4) Uiso 1 calc R . .
H4C H 0.8111 0.0374 1.0545 0.16(3) Uiso 1 calc R . .
C11 C 0.3517(4) -0.0178(4) 0.6701(2) 0.0411(9) Uani 1 d . . .
C12 C 0.2066(5) -0.1142(4) 0.6302(3) 0.0619(12) Uani 1 d . . .
H12 H 0.126(4) -0.096(4) 0.614(3) 0.059(12) Uiso 1 d . . .
C13 C 0.1755(7) -0.2440(5) 0.6086(4) 0.0827(16) Uani 1 d . . .
H13 H 0.076(5) -0.302(5) 0.580(3) 0.075(15) Uiso 1 d . . .
C14 C 0.2859(8) -0.2775(6) 0.6266(4) 0.0818(17) Uani 1 d . . .
H14 H 0.259(5) -0.368(5) 0.611(3) 0.082(14) Uiso 1 d . . .
C15 C 0.4279(7) -0.1840(5) 0.6664(4) 0.0688(14) Uani 1 d . . .
H15 H 0.505(5) -0.202(5) 0.688(4) 0.093(18) Uiso 1 d . . .
C16 C 0.4627(5) -0.0544(4) 0.6883(3) 0.0530(10) Uani 1 d . . .
H16 H 0.568(4) 0.016(4) 0.724(2) 0.043(10) Uiso 1 d . . .
C21 C 0.2326(4) 0.1509(4) 0.7103(2) 0.0407(8) Uani 1 d . . .
C22 C 0.2075(4) 0.1585(4) 0.7961(3) 0.0460(9) Uani 1 d . . .
H22 H 0.284(4) 0.177(3) 0.850(3) 0.042(10) Uiso 1 d . . .
C23 C 0.0734(5) 0.1462(4) 0.8014(3) 0.0578(11) Uani 1 d . . .
H23 H 0.058(4) 0.148(4) 0.863(3) 0.057(11) Uiso 1 d . . .
C24 C -0.0364(5) 0.1272(4) 0.7211(3) 0.0575(12) Uani 1 d . . .
H24 H -0.126(4) 0.121(4) 0.725(3) 0.063(12) Uiso 1 d . . .
C25 C -0.0130(5) 0.1207(5) 0.6361(3) 0.0636(12) Uani 1 d . . .
H25 H -0.083(4) 0.106(4) 0.576(3) 0.066(12) Uiso 1 d . . .
C26 C 0.1205(4) 0.1321(5) 0.6304(3) 0.0573(11) Uani 1 d . . .
H26 H 0.136(4) 0.126(4) 0.572(3) 0.057(11) Uiso 1 d . . .
C31 C 0.6830(4) 0.5238(4) 0.8213(3) 0.0473(9) Uani 1 d . . .
C32 C 0.5977(5) 0.5252(5) 0.8776(3) 0.0577(11) Uani 1 d . . .
H32 H 0.531(4) 0.447(4) 0.884(2) 0.039(10) Uiso 1 d . . .
C33 C 0.6070(7) 0.6402(6) 0.9180(4) 0.0771(16) Uani 1 d . . .
H33 H 0.550(5) 0.629(4) 0.955(3) 0.076(15) Uiso 1 d . . .
C34 C 0.6976(7) 0.7551(7) 0.9010(5) 0.094(2) Uani 1 d . . .
H34 H 0.697(6) 0.822(6) 0.924(4) 0.096(18) Uiso 1 d . . .
C35 C 0.7796(6) 0.7553(5) 0.8440(5) 0.099(2) Uani 1 d . . .
H35 H 0.851(5) 0.837(5) 0.840(3) 0.084(15) Uiso 1 d . . .
C36 C 0.7744(6) 0.6412(5) 0.8048(4) 0.0790(16) Uani 1 d . . .
H36 H 0.829(5) 0.641(4) 0.767(3) 0.078(15) Uiso 1 d . . .
C41 C 0.8570(4) 0.4100(4) 0.7825(3) 0.0451(9) Uani 1 d . . .
C42 C 0.9192(5) 0.4194(5) 0.7111(4) 0.0594(12) Uani 1 d . . .
H42 H 0.861(4) 0.404(4) 0.653(3) 0.045(11) Uiso 1 d . . .
C43 C 1.0649(6) 0.4490(5) 0.7295(5) 0.0787(17) Uani 1 d . . .
H43 H 1.102(5) 0.449(5) 0.687(4) 0.091(19) Uiso 1 d . . .
C44 C 1.1521(6) 0.4708(5) 0.8192(5) 0.0827(18) Uani 1 d . . .
H44 H 1.247(6) 0.486(5) 0.829(4) 0.102(18) Uiso 1 d . . .
C45 C 1.0936(6) 0.4625(6) 0.8905(5) 0.0904(19) Uani 1 d . . .
H45 H 1.138(5) 0.466(5) 0.947(3) 0.064(15) Uiso 1 d . . .
C46 C 0.9457(5) 0.4316(5) 0.8729(3) 0.0692(14) Uani 1 d . . .
H46 H 0.904(4) 0.420(4) 0.922(3) 0.072(14) Uiso 1 d . . .
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'
Mn Mn 0.3368 0.7283 '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'
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
C10 Mn1 C20 94.14(19) . . ?
C10 Mn1 C40 90.09(18) . . ?
C20 Mn1 C40 91.13(17) . . ?
C10 Mn1 C30 94.24(17) . . ?
C20 Mn1 C30 90.83(18) . . ?
C40 Mn1 C30 175.12(16) . . ?
C10 Mn1 P2 94.36(14) . . ?
C20 Mn1 P2 171.33(13) . . ?
C40 Mn1 P2 87.17(12) . . ?
C30 Mn1 P2 90.24(12) . . ?
C10 Mn1 P1 164.42(14) . . ?
C20 Mn1 P1 101.36(14) . . ?
C40 Mn1 P1 88.13(12) . . ?
C30 Mn1 P1 87.10(11) . . ?
P2 Mn1 P1 70.10(5) . . ?
C1 P1 C11 112.10(17) . . ?
C1 P1 C21 115.01(15) . . ?
C11 P1 C21 102.03(17) . . ?
C1 P1 Mn1 93.94(12) . . ?
C11 P1 Mn1 121.41(11) . . ?
C21 P1 Mn1 113.07(12) . . ?
C1 P1 P2 39.73(12) . . ?
C11 P1 P2 133.39(12) . . ?
C21 P1 P2 122.74(12) . . ?
Mn1 P1 P2 54.45(4) . . ?
C1 P2 C31 112.33(17) . . ?
C1 P2 C41 116.09(16) . . ?
C31 P2 C41 101.25(18) . . ?
C1 P2 Mn1 94.69(12) . . ?
C31 P2 Mn1 114.60(13) . . ?
C41 P2 Mn1 118.62(13) . . ?
C1 P2 P1 39.48(11) . . ?
C31 P2 P1 121.57(13) . . ?
C41 P2 P1 135.63(13) . . ?
Mn1 P2 P1 55.46(4) . . ?
C1 S1 C2 110.02(16) . . ?
C2 N1 C3 124.2(3) . . ?
C2 N1 C4 121.1(3) . . ?
C3 N1 C4 114.7(4) . . ?
O1 C10 Mn1 177.8(4) . . ?
O2 C20 Mn1 176.9(4) . . ?
O3 C30 Mn1 178.7(4) . . ?
O4 C40 Mn1 179.2(4) . . ?
S1 C1 P1 127.6(2) . . ?
S1 C1 P2 127.8(2) . . ?
P1 C1 P2 100.79(17) . . ?
N1 C2 S2 124.1(3) . . ?
N1 C2 S1 112.6(3) . . ?
S2 C2 S1 123.3(2) . . ?
C16 C11 C12 118.2(4) . . ?
C16 C11 P1 118.5(3) . . ?
C12 C11 P1 123.3(3) . . ?
C11 C12 C13 120.1(5) . . ?
C14 C13 C12 120.7(6) . . ?
C13 C14 C15 119.7(5) . . ?
C14 C15 C16 121.2(5) . . ?
C15 C16 C11 120.2(5) . . ?
C22 C21 C26 118.0(3) . . ?
C22 C21 P1 121.9(3) . . ?
C26 C21 P1 120.0(3) . . ?
C21 C22 C23 120.7(4) . . ?
C24 C23 C22 120.2(4) . . ?
C25 C24 C23 119.9(4) . . ?
C24 C25 C26 120.1(4) . . ?
C25 C26 C21 121.1(4) . . ?
C32 C31 C36 117.9(4) . . ?
C32 C31 P2 121.6(3) . . ?
C36 C31 P2 120.1(3) . . ?
C33 C32 C31 120.7(5) . . ?
C34 C33 C32 120.6(5) . . ?
C35 C34 C33 119.5(5) . . ?
C34 C35 C36 120.6(6) . . ?
C35 C36 C31 120.6(5) . . ?
C46 C41 C42 118.0(4) . . ?
C46 C41 P2 119.9(3) . . ?
C42 C41 P2 122.1(3) . . ?
C43 C42 C41 121.0(5) . . ?
C44 C43 C42 120.6(5) . . ?
C45 C44 C43 119.4(5) . . ?
C44 C45 C46 120.7(6) . . ?
C41 C46 C45 120.2(5) . . ?
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 C10 1.811(5) . ?
Mn1 C20 1.824(5) . ?
Mn1 C40 1.841(4) . ?
Mn1 C30 1.851(4) . ?
Mn1 P2 2.3259(12) . ?
Mn1 P1 2.3548(12) . ?
P1 C1 1.740(4) . ?
P1 C11 1.831(4) . ?
P1 C21 1.832(3) . ?
P1 P2 2.688(2) . ?
P2 C1 1.749(4) . ?
P2 C31 1.825(4) . ?
P2 C41 1.826(4) . ?
S1 C1 1.740(3) . ?
S1 C2 1.804(3) . ?
S2 C2 1.650(3) . ?
N1 C2 1.322(4) . ?
N1 C3 1.467(6) . ?
N1 C4 1.468(5) . ?
O1 C10 1.141(5) . ?
O2 C20 1.143(5) . ?
O3 C30 1.139(4) . ?
O4 C40 1.141(4) . ?
C11 C16 1.388(5) . ?
C11 C12 1.389(6) . ?
C12 C13 1.396(7) . ?
C13 C14 1.357(7) . ?
C14 C15 1.357(8) . ?
C15 C16 1.384(6) . ?
C21 C22 1.383(5) . ?
C21 C26 1.386(5) . ?
C22 C23 1.386(5) . ?
C23 C24 1.375(6) . ?
C24 C25 1.362(6) . ?
C25 C26 1.384(5) . ?
C31 C32 1.384(5) . ?
C31 C36 1.390(6) . ?
C32 C33 1.378(6) . ?
C33 C34 1.370(9) . ?
C34 C35 1.362(9) . ?
C35 C36 1.381(7) . ?
C41 C46 1.377(6) . ?
C41 C42 1.381(6) . ?
C42 C43 1.373(6) . ?
C43 C44 1.362(8) . ?
C44 C45 1.356(8) . ?
C45 C46 1.393(6) . ?
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
C3 H3B S1 0.84(8) 2.880(6) 2.59(6) 101.(5) 1_555
C4 H4C S2 0.96(8) 3.011(6) 2.688(1) 100.3(3) 1_555
C16 H16 S2 1.02(3) 3.555(4) 2.67(3) 145.(3) 1_555
C16 H16 O3 1.02(3) 3.255(6) 2.95(4) 98.(2) 1_555
C22 H22 S1 0.92(3) 3.499(5) 2.72(4) 144.(3) 1_555
C26 H26 O2 0.93(5) 3.894(6) 3.00(5) 162.(3) 1_555
C32 H32 S1 0.92(4) 3.510(6) 2.86(5) 128.(3) 1_555
C42 H42 O1 0.88(4) 3.610(7) 2.89(5) 140.(3) 1_555
C42 H42 O3 0.88(4) 3.456(5) 2.98(3) 116.(3) 1_555
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 Mn1 P1 C1 -8.7(5) . . . . ?
C20 Mn1 P1 C1 176.94(17) . . . . ?
C40 Mn1 P1 C1 -92.29(16) . . . . ?
C30 Mn1 P1 C1 86.67(16) . . . . ?
P2 Mn1 P1 C1 -4.63(11) . . . . ?
C10 Mn1 P1 C11 -127.6(5) . . . . ?
C20 Mn1 P1 C11 57.99(19) . . . . ?
C40 Mn1 P1 C11 148.76(19) . . . . ?
C30 Mn1 P1 C11 -32.27(19) . . . . ?
P2 Mn1 P1 C11 -123.57(15) . . . . ?
C10 Mn1 P1 C21 110.6(5) . . . . ?
C20 Mn1 P1 C21 -63.72(18) . . . . ?
C40 Mn1 P1 C21 27.05(18) . . . . ?
C30 Mn1 P1 C21 -153.99(17) . . . . ?
P2 Mn1 P1 C21 114.71(13) . . . . ?
C10 Mn1 P1 P2 -4.1(5) . . . . ?
C20 Mn1 P1 P2 -178.44(13) . . . . ?
C40 Mn1 P1 P2 -87.66(13) . . . . ?
C30 Mn1 P1 P2 91.30(12) . . . . ?
C10 Mn1 P2 C1 -176.49(16) . . . . ?
C40 Mn1 P2 C1 93.64(17) . . . . ?
C30 Mn1 P2 C1 -82.22(16) . . . . ?
P1 Mn1 P2 C1 4.61(11) . . . . ?
C10 Mn1 P2 C31 66.33(19) . . . . ?
C40 Mn1 P2 C31 -23.54(19) . . . . ?
C30 Mn1 P2 C31 160.60(18) . . . . ?
P1 Mn1 P2 C31 -112.57(15) . . . . ?
C10 Mn1 P2 C41 -53.29(19) . . . . ?
C40 Mn1 P2 C41 -143.16(19) . . . . ?
C30 Mn1 P2 C41 40.98(18) . . . . ?
P1 Mn1 P2 C41 127.81(14) . . . . ?
C10 Mn1 P2 P1 178.90(12) . . . . ?
C40 Mn1 P2 P1 89.03(13) . . . . ?
C30 Mn1 P2 P1 -86.83(12) . . . . ?
C11 P1 P2 C1 -70.9(2) . . . . ?
C21 P1 P2 C1 90.7(2) . . . . ?
Mn1 P1 P2 C1 -172.77(17) . . . . ?
C1 P1 P2 C31 -87.4(2) . . . . ?
C11 P1 P2 C31 -158.3(2) . . . . ?
C21 P1 P2 C31 3.3(2) . . . . ?
Mn1 P1 P2 C31 99.80(15) . . . . ?
C1 P1 P2 C41 75.4(2) . . . . ?
C11 P1 P2 C41 4.5(2) . . . . ?
C21 P1 P2 C41 166.2(2) . . . . ?
Mn1 P1 P2 C41 -97.35(18) . . . . ?
C1 P1 P2 Mn1 172.77(17) . . . . ?
C11 P1 P2 Mn1 101.88(15) . . . . ?
C21 P1 P2 Mn1 -96.50(13) . . . . ?
C2 S1 C1 P1 114.0(2) . . . . ?
C2 S1 C1 P2 -92.0(3) . . . . ?
C11 P1 C1 S1 -68.5(3) . . . . ?
C21 P1 C1 S1 47.5(3) . . . . ?
Mn1 P1 C1 S1 165.3(2) . . . . ?
P2 P1 C1 S1 159.4(3) . . . . ?
C11 P1 C1 P2 132.18(16) . . . . ?
C21 P1 C1 P2 -111.86(17) . . . . ?
Mn1 P1 C1 P2 5.89(14) . . . . ?
C31 P2 C1 S1 -46.2(3) . . . . ?
C41 P2 C1 S1 69.6(3) . . . . ?
Mn1 P2 C1 S1 -165.3(2) . . . . ?
P1 P2 C1 S1 -159.3(3) . . . . ?
C31 P2 C1 P1 113.06(17) . . . . ?
C41 P2 C1 P1 -131.10(17) . . . . ?
Mn1 P2 C1 P1 -5.97(14) . . . . ?
C3 N1 C2 S2 -174.6(4) . . . . ?
C4 N1 C2 S2 4.9(6) . . . . ?
C3 N1 C2 S1 6.9(6) . . . . ?
C4 N1 C2 S1 -173.6(4) . . . . ?
C1 S1 C2 N1 178.8(3) . . . . ?
C1 S1 C2 S2 0.3(3) . . . . ?
C1 P1 C11 C16 -34.1(3) . . . . ?
C21 P1 C11 C16 -157.7(3) . . . . ?
Mn1 P1 C11 C16 75.5(3) . . . . ?
P2 P1 C11 C16 6.6(4) . . . . ?
C1 P1 C11 C12 146.1(3) . . . . ?
C21 P1 C11 C12 22.5(4) . . . . ?
Mn1 P1 C11 C12 -104.3(3) . . . . ?
P2 P1 C11 C12 -173.2(3) . . . . ?
C16 C11 C12 C13 -0.6(6) . . . . ?
P1 C11 C12 C13 179.2(4) . . . . ?
C11 C12 C13 C14 0.3(8) . . . . ?
C12 C13 C14 C15 0.3(8) . . . . ?
C13 C14 C15 C16 -0.7(7) . . . . ?
C14 C15 C16 C11 0.4(7) . . . . ?
C12 C11 C16 C15 0.2(6) . . . . ?
P1 C11 C16 C15 -179.6(3) . . . . ?
C1 P1 C21 C22 -27.6(4) . . . . ?
C11 P1 C21 C22 94.0(4) . . . . ?
Mn1 P1 C21 C22 -133.9(3) . . . . ?
P2 P1 C21 C22 -72.5(4) . . . . ?
C1 P1 C21 C26 156.2(3) . . . . ?
C11 P1 C21 C26 -82.2(4) . . . . ?
Mn1 P1 C21 C26 49.9(4) . . . . ?
P2 P1 C21 C26 111.3(3) . . . . ?
C26 C21 C22 C23 0.7(6) . . . . ?
P1 C21 C22 C23 -175.6(3) . . . . ?
C21 C22 C23 C24 -0.5(6) . . . . ?
C22 C23 C24 C25 -0.2(7) . . . . ?
C23 C24 C25 C26 0.6(7) . . . . ?
C24 C25 C26 C21 -0.4(7) . . . . ?
C22 C21 C26 C25 -0.3(6) . . . . ?
P1 C21 C26 C25 176.1(3) . . . . ?
C1 P2 C31 C32 -11.7(4) . . . . ?
C41 P2 C31 C32 -136.2(4) . . . . ?
Mn1 P2 C31 C32 94.9(4) . . . . ?
P1 P2 C31 C32 31.7(4) . . . . ?
C1 P2 C31 C36 174.6(4) . . . . ?
C41 P2 C31 C36 50.1(4) . . . . ?
Mn1 P2 C31 C36 -78.8(4) . . . . ?
P1 P2 C31 C36 -142.0(3) . . . . ?
C36 C31 C32 C33 -1.9(7) . . . . ?
P2 C31 C32 C33 -175.8(4) . . . . ?
C31 C32 C33 C34 2.0(8) . . . . ?
C32 C33 C34 C35 -0.4(9) . . . . ?
C33 C34 C35 C36 -1.2(10) . . . . ?
C34 C35 C36 C31 1.3(10) . . . . ?
C32 C31 C36 C35 0.3(8) . . . . ?
P2 C31 C36 C35 174.2(5) . . . . ?
C1 P2 C41 C46 -56.1(4) . . . . ?
C31 P2 C41 C46 65.8(4) . . . . ?
Mn1 P2 C41 C46 -167.9(3) . . . . ?
P1 P2 C41 C46 -99.3(4) . . . . ?
C1 P2 C41 C42 124.7(4) . . . . ?
C31 P2 C41 C42 -113.4(4) . . . . ?
Mn1 P2 C41 C42 12.9(4) . . . . ?
P1 P2 C41 C42 81.5(4) . . . . ?
C46 C41 C42 C43 0.2(7) . . . . ?
P2 C41 C42 C43 179.4(4) . . . . ?
C41 C42 C43 C44 -0.5(8) . . . . ?
C42 C43 C44 C45 0.3(8) . . . . ?
C43 C44 C45 C46 0.1(9) . . . . ?
C42 C41 C46 C45 0.2(7) . . . . ?
P2 C41 C46 C45 -179.0(4) . . . . ?
C44 C45 C46 C41 -0.4(9) . . . . ?
