#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:46:53 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178667 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/78/4077808.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_4077808
loop_
_publ_author_name
'Becker, Thomas M.'
'Alexander, John J.'
'Krause Bauer, Jeanette A.'
'Nauss, Jeffrey L.'
'Wireko, Fred C.'
_publ_section_title
;
 CNR and CO Insertion Reactions of 2,6-Xylyl Isocyanide
 withp-Chlorobenzylpentacarbonylmanganese
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              5594
_journal_paper_doi               10.1021/om9903644
_journal_volume                  18
_journal_year                    1999
_chemical_compound_source        'see text'
_chemical_formula_sum            'C41 H30 Cl2 Mn2 N2 O10'
_chemical_formula_weight         891.45
_chemical_name_systematic
; 
tetracarbonyl-{1-[μ-O,O'-(2,6-diphenylmethyl)carbamato]-2-(p-chlorophenyl)}
vinylmanganese tetracarbonyl-[1-(2,6-dimethyliminum)-2-(p-chlorobenzyl)]ethyl
manganese 
 
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXTL v5.03'
_cell_angle_alpha                97.18(3)
_cell_angle_beta                 105.32(3)
_cell_angle_gamma                98.40(3)
_cell_formula_units_Z            2
_cell_length_a                   11.841(2)
_cell_length_b                   12.160(2)
_cell_length_c                   15.940(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      5
_cell_volume                     2157.4(8)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL v5.03'
_computing_publication_material  'SHELXTL v5.03'
_computing_structure_refinement  'SHELXTL v5.03'
_computing_structure_solution    'SHELXTL v5.03 (Siemens, 1994)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       θ--2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_sigmaI/netI    0.1163
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6421
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         2.00
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.375
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.00042(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    'see refine_special_details'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         5881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.0656
_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)+(0.0567P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1619
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                3278
_reflns_number_total             5881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9903644.cif
_cod_data_source_block           12
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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_original_cell_volume        2157.4(7)
_cod_database_code               4077808
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.22714(10) 0.29697(9) 0.17513(7) 0.0532(4) Uani 1 d .
Mn2 Mn 0.23223(10) 0.47323(8) -0.11338(7) 0.0474(3) Uani 1 d .
Cl1 Cl 0.3416(2) -0.1812(2) 0.42418(13) 0.0866(7) Uani 1 d .
Cl2 Cl -0.2477(2) 0.2982(2) -0.60297(14) 0.1043(8) Uani 1 d .
O1 O -0.0291(5) 0.2260(6) 0.0692(4) 0.105(2) Uani 1 d .
O2 O 0.1972(7) 0.5147(5) 0.2640(4) 0.126(3) Uani 1 d .
O3 O 0.1649(6) 0.1925(5) 0.3171(4) 0.108(2) Uani 1 d .
O4 O 0.4888(6) 0.3473(5) 0.2593(5) 0.106(2) Uani 1 d .
O5 O 0.4888(5) 0.5246(5) -0.1028(4) 0.096(2) Uani 1 d .
O6 O 0.1779(7) 0.6712(5) -0.1929(4) 0.115(2) Uani 1 d .
O7 O -0.0237(6) 0.3867(6) -0.1281(5) 0.128(3) Uani 1 d .
O8 O 0.2658(6) 0.6190(4) 0.0610(4) 0.092(2) Uani 1 d .
O12 O 0.2456(4) 0.3678(3) 0.0695(3) 0.0485(11) Uani 1 d .
O13 O 0.2648(4) 0.3288(3) -0.0661(3) 0.0468(11) Uani 1 d .
N10 N 0.2676(4) 0.1930(4) 0.0183(3) 0.0404(12) Uani 1 d .
N30 N 0.2218(5) 0.2722(5) -0.2329(4) 0.0497(15) Uani 1 d .
H30 H 0.2107(56) 0.2432(51) -0.1840(41) 0.060 Uiso 1 d .
C1 C 0.0668(7) 0.2502(7) 0.1099(5) 0.068(2) Uani 1 d .
C2 C 0.2042(8) 0.4300(7) 0.2284(5) 0.075(2) Uani 1 d .
C3 C 0.1936(7) 0.2302(7) 0.2617(5) 0.071(2) Uani 1 d .
C4 C 0.3889(9) 0.3298(6) 0.2282(6) 0.073(2) Uani 1 d .
C5 C 0.3921(7) 0.5086(6) -0.1046(5) 0.060(2) Uani 1 d .
C6 C 0.2011(8) 0.5934(6) -0.1619(5) 0.072(2) Uani 1 d .
C7 C 0.0709(8) 0.4201(6) -0.1260(5) 0.069(2) Uani 1 d .
C8 C 0.2518(7) 0.5584(6) -0.0042(5) 0.065(2) Uani 1 d .
C9 C 0.2659(5) 0.1614(5) 0.1023(4) 0.043(2) Uani 1 d .
C11 C 0.2584(5) 0.3002(5) 0.0072(4) 0.042(2) Uani 1 d .
C14 C 0.2816(6) 0.0558(5) 0.1121(4) 0.048(2) Uani 1 d .
H14 H 0.2865(6) 0.0070(5) 0.0583(4) 0.058 Uiso 1 calc R
C15 C 0.2926(6) 0.0027(5) 0.1907(4) 0.043(2) Uani 1 d .
C16 C 0.3586(7) 0.0575(6) 0.2741(5) 0.061(2) Uani 1 d .
H16 H 0.3985(7) 0.1381(6) 0.2829(5) 0.073 Uiso 1 calc R
C17 C 0.3704(7) 0.0011(6) 0.3469(5) 0.070(2) Uani 1 d .
H17 H 0.4147(7) 0.0425(6) 0.4077(5) 0.084 Uiso 1 calc R
C18 C 0.3208(6) -0.1110(6) 0.3340(5) 0.054(2) Uani 1 d .
C19 C 0.2572(6) -0.1678(6) 0.2521(5) 0.059(2) Uani 1 d .
H19 H 0.2198(6) -0.2492(6) 0.2436(5) 0.071 Uiso 1 calc R
C20 C 0.2449(6) -0.1120(5) 0.1811(4) 0.051(2) Uani 1 d .
H20 H 0.2005(6) -0.1548(5) 0.1208(4) 0.061 Uiso 1 calc R
C21 C 0.2822(6) 0.1152(5) -0.0526(4) 0.040(2) Uani 1 d .
C22 C 0.3971(7) 0.1129(5) -0.0606(4) 0.052(2) Uani 1 d .
C23 C 0.4051(8) 0.0328(6) -0.1297(5) 0.071(2) Uani 1 d .
H23 H 0.4854(8) 0.0268(6) -0.1369(5) 0.086 Uiso 1 calc R
C24 C 0.3074(9) -0.0364(6) -0.1868(5) 0.073(2) Uani 1 d .
H24 H 0.3161(9) -0.0901(6) -0.2366(5) 0.088 Uiso 1 calc R
C25 C 0.1958(8) -0.0327(6) -0.1761(5) 0.066(2) Uani 1 d .
H25 H 0.1247(8) -0.0873(6) -0.2158(5) 0.080 Uiso 1 calc R
C26 C 0.1817(6) 0.0458(5) -0.1110(4) 0.049(2) Uani 1 d .
C27 C 0.0603(6) 0.0530(6) -0.1011(5) 0.069(2) Uani 1 d .
H27A H 0.0676(6) 0.1141(6) -0.0507(5) 0.104 Uiso 1 calc R
H27B H 0.0236(6) -0.0208(6) -0.0893(5) 0.104 Uiso 1 calc R
H27C H 0.0089(6) 0.0703(6) -0.1567(5) 0.104 Uiso 1 calc R
C28 C 0.5035(6) 0.1894(6) 0.0021(5) 0.076(2) Uani 1 d .
H28A H 0.5767(6) 0.1755(6) -0.0144(5) 0.114 Uiso 1 calc R
H28B H 0.5105(6) 0.1746(6) 0.0634(5) 0.114 Uiso 1 calc R
H28C H 0.4949(6) 0.2696(6) -0.0006(5) 0.114 Uiso 1 calc R
C29 C 0.2195(5) 0.3777(5) -0.2318(4) 0.044(2) Uani 1 d .
C31 C 0.2242(7) 0.1870(6) -0.3039(4) 0.052(2) Uani 1 d .
C32 C 0.3321(8) 0.1798(7) -0.3208(5) 0.069(2) Uani 1 d .
C33 C 0.3335(9) 0.0913(9) -0.3857(6) 0.099(3) Uani 1 d .
H33 H 0.4101(9) 0.0829(9) -0.3988(6) 0.119 Uiso 1 calc R
C34 C 0.2320(11) 0.0167(8) -0.4308(6) 0.097(3) Uani 1 d .
H34 H 0.2339(11) -0.0433(8) -0.4791(6) 0.116 Uiso 1 calc R
C35 C 0.1272(9) 0.0227(7) -0.4112(5) 0.083(3) Uani 1 d .
H35 H 0.0549(9) -0.0361(7) -0.4425(5) 0.099 Uiso 1 calc R
C36 C 0.1196(7) 0.1093(6) -0.3483(4) 0.057(2) Uani 1 d .
C37 C 0.0036(6) 0.1181(6) -0.3307(5) 0.070(2) Uani 1 d .
H37A H 0.0150(6) 0.1849(6) -0.2837(5) 0.105 Uiso 1 calc R
H37B H -0.0268(6) 0.0480(6) -0.3105(5) 0.105 Uiso 1 calc R
H37C H -0.0554(6) 0.1275(6) -0.3860(5) 0.105 Uiso 1 calc R
C38 C 0.4472(7) 0.2581(7) -0.2669(6) 0.092(3) Uani 1 d .
H38A H 0.5143(7) 0.2390(7) -0.2896(6) 0.138 Uiso 1 calc R
H38B H 0.4636(7) 0.2487(7) -0.2036(6) 0.138 Uiso 1 calc R
H38C H 0.4396(7) 0.3380(7) -0.2719(6) 0.138 Uiso 1 calc R
C39 C 0.2189(6) 0.4208(5) -0.3173(4) 0.059(2) Uani 1 d .
H39A H 0.2407(6) 0.5050(5) -0.3040(4) 0.071 Uiso 1 calc R
H39B H 0.2820(6) 0.3921(5) -0.3400(4) 0.071 Uiso 1 calc R
C40 C 0.1023(7) 0.3877(5) -0.3891(4) 0.051(2) Uani 1 d .
C41 C 0.0912(7) 0.3196(6) -0.4683(5) 0.062(2) Uani 1 d .
H41 H 0.1620(7) 0.2898(6) -0.4778(5) 0.074 Uiso 1 calc R
C42 C -0.0163(9) 0.2917(7) -0.5347(5) 0.076(2) Uani 1 d .
H42 H -0.0230(9) 0.2428(7) -0.5917(5) 0.092 Uiso 1 calc R
C43 C -0.1130(8) 0.3325(7) -0.5208(5) 0.069(2) Uani 1 d .
C44 C -0.1049(8) 0.3994(6) -0.4436(5) 0.071(2) Uani 1 d .
H44 H -0.1763(8) 0.4279(6) -0.4338(5) 0.085 Uiso 1 calc R
C45 C 0.0037(7) 0.4275(6) -0.3786(5) 0.064(2) Uani 1 d .
H45 H 0.0101(7) 0.4783(6) -0.3224(5) 0.077 Uiso 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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_publ_flag
C3 Mn1 C2 89.6(3) y
C3 Mn1 C4 94.5(4) y
C2 Mn1 C4 93.0(4) y
C3 Mn1 C1 88.3(3) y
C2 Mn1 C1 94.0(4) y
C4 Mn1 C1 172.4(3) y
C3 Mn1 O12 173.6(3) y
C2 Mn1 O12 90.5(3) y
C4 Mn1 O12 91.8(3) y
C1 Mn1 O12 85.3(3) y
C3 Mn1 C9 99.5(3) y
C2 Mn1 C9 170.7(3) y
C4 Mn1 C9 84.1(3) y
C1 Mn1 C9 88.5(3) y
O12 Mn1 C9 80.7(2) y
C6 Mn2 C5 92.5(4) y
C6 Mn2 C8 88.5(3) y
C5 Mn2 C8 92.8(3) y
C6 Mn2 C7 92.5(4) y
C5 Mn2 C7 173.5(3) y
C8 Mn2 C7 91.6(3) y
C6 Mn2 O13 176.1(3) y
C5 Mn2 O13 87.9(3) y
C8 Mn2 O13 95.4(2) y
C7 Mn2 O13 86.9(3) y
C6 Mn2 C29 93.1(3) y
C5 Mn2 C29 84.6(3) y
C8 Mn2 C29 177.0(3) y
C7 Mn2 C29 90.9(3) y
O13 Mn2 C29 83.1(2) y
C11 O12 Mn1 114.5(4) y
C11 O13 Mn2 129.1(4) y
C11 N10 C9 118.3(5) y
C11 N10 C21 119.5(5) y
C9 N10 C21 122.2(5) y
C29 N30 C31 129.6(6) y
O1 C1 Mn1 177.2(8) y
O2 C2 Mn1 175.8(8) y
O3 C3 Mn1 174.5(7) y
O4 C4 Mn1 178.0(8) y
O5 C5 Mn2 175.9(7) y
O6 C6 Mn2 178.1(8) y
O7 C7 Mn2 175.4(8) y
O8 C8 Mn2 174.5(6) y
C14 C9 N10 116.3(5) y
C14 C9 Mn1 136.9(5) y
N10 C9 Mn1 106.7(4) y
O12 C11 O13 122.9(6) y
O12 C11 N10 119.1(6) y
O13 C11 N10 118.0(6) y
C9 C14 C15 128.8(6) y
C16 C15 C20 117.3(6) y
C16 C15 C14 122.9(6) y
C20 C15 C14 119.4(6) y
C15 C16 C17 120.6(7) y
C18 C17 C16 119.6(7) y
C19 C18 C17 121.0(6) y
C19 C18 Cl1 120.0(5) y
C17 C18 Cl1 119.0(6) y
C18 C19 C20 119.2(7) y
C19 C20 C15 122.1(7) y
C26 C21 C22 122.2(6) y
C26 C21 N10 118.6(6) y
C22 C21 N10 119.2(6) y
C21 C22 C23 116.1(7) y
C21 C22 C28 121.2(6) y
C23 C22 C28 122.6(7) y
C24 C23 C22 122.2(8) y
C23 C24 C25 119.9(8) y
C26 C25 C24 120.5(7) y
C25 C26 C21 118.8(7) y
C25 C26 C27 120.8(7) y
C21 C26 C27 120.4(6) y
N30 C29 C39 116.2(6) y
N30 C29 Mn2 117.2(5) y
C39 C29 Mn2 126.4(5) y
C32 C31 C36 122.4(7) y
C32 C31 N30 118.7(7) y
C36 C31 N30 118.7(6) y
C31 C32 C33 117.5(8) y
C31 C32 C38 122.0(7) y
C33 C32 C38 120.2(8) y
C34 C33 C32 120.7(9) y
C35 C34 C33 121.0(9) y
C34 C35 C36 121.0(9) y
C35 C36 C31 117.3(8) y
C35 C36 C37 120.5(8) y
C31 C36 C37 122.2(7) y
C40 C39 C29 115.1(6) y
C45 C40 C41 117.7(7) y
C45 C40 C39 120.3(6) y
C41 C40 C39 121.9(7) y
C40 C41 C42 121.4(7) y
C43 C42 C41 118.9(8) y
C44 C43 C42 121.1(8) y
C44 C43 Cl2 119.5(8) y
C42 C43 Cl2 119.4(7) y
C43 C44 C45 119.1(8) y
C40 C45 C44 121.8(7) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 C3 1.787(8) y
Mn1 C2 1.821(8) y
Mn1 C4 1.839(10) y
Mn1 C1 1.871(9) y
Mn1 O12 2.031(4) y
Mn1 C9 2.074(6) y
Mn2 C6 1.778(7) y
Mn2 C5 1.842(8) y
Mn2 C8 1.849(8) y
Mn2 C7 1.874(9) y
Mn2 O13 2.043(4) y
Mn2 C29 2.046(6) y
Cl1 C18 1.743(6) y
Cl2 C43 1.732(8) y
O1 C1 1.124(8) y
O2 C2 1.137(8) y
O3 C3 1.149(8) y
O4 C4 1.131(9) y
O5 C5 1.125(8) y
O6 C6 1.156(7) y
O7 C7 1.126(8) y
O8 C8 1.155(8) y
O12 C11 1.264(7) y
O13 C11 1.278(7) y
N10 C11 1.354(7) y
N10 C9 1.443(7) y
N10 C21 1.444(7) y
N30 C29 1.285(7) y
N30 C31 1.446(8) y
C9 C14 1.346(8) y
C14 C15 1.466(8) y
C15 C16 1.377(8) y
C15 C20 1.400(8) y
C16 C17 1.407(9) y
C17 C18 1.370(9) y
C18 C19 1.360(9) y
C19 C20 1.377(9) y
C21 C26 1.386(8) y
C21 C22 1.403(9) y
C22 C23 1.408(9) y
C22 C28 1.487(9) y
C23 C24 1.358(10) y
C24 C25 1.383(10) y
C25 C26 1.380(9) y
C26 C27 1.500(9) y
C29 C39 1.518(8) y
C31 C32 1.385(10) y
C31 C36 1.398(9) y
C32 C33 1.401(10) y
C32 C38 1.517(10) y
C33 C34 1.359(12) y
C34 C35 1.366(12) y
C35 C36 1.390(10) y
C36 C37 1.489(9) y
C39 C40 1.505(9) y
C40 C45 1.369(9) y
C40 C41 1.384(9) y
C41 C42 1.389(10) y
C42 C43 1.371(11) y
C43 C44 1.360(10) y
C44 C45 1.386(10) y
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_publ_flag
C3 Mn1 O12 C11 -85.5(24) y
C2 Mn1 O12 C11 -176.4(5) y
C4 Mn1 O12 C11 90.6(5) y
C1 Mn1 O12 C11 -82.4(5) y
C9 Mn1 O12 C11 6.9(4) y
C6 Mn2 O13 C11 -151.3(43) y
C5 Mn2 O13 C11 113.3(5) y
C8 Mn2 O13 C11 20.7(6) y
C7 Mn2 O13 C11 -70.5(6) y
C29 Mn2 O13 C11 -161.8(5) y
C3 Mn1 C1 O1 148.8(146) y
C2 Mn1 C1 O1 59.3(146) y
C4 Mn1 C1 O1 -98.8(147) y
O12 Mn1 C1 O1 -30.9(146) y
C9 Mn1 C1 O1 -111.7(146) y
C3 Mn1 C2 O2 95.8(103) y
C4 Mn1 C2 O2 1.3(103) y
C1 Mn1 C2 O2 -175.9(102) y
O12 Mn1 C2 O2 -90.6(103) y
C9 Mn1 C2 O2 -70.3(108) y
C2 Mn1 C3 O3 39.5(83) y
C4 Mn1 C3 O3 132.5(83) y
C1 Mn1 C3 O3 -54.5(83) y
O12 Mn1 C3 O3 -51.4(98) y
C9 Mn1 C3 O3 -142.7(83) y
C3 Mn1 C4 O4 100.2(216) y
C2 Mn1 C4 O4 -170.0(216) y
C1 Mn1 C4 O4 -11.8(234) y
O12 Mn1 C4 O4 -79.4(216) y
C9 Mn1 C4 O4 1.1(216) y
C6 Mn2 C5 O5 -112.7(100) y
C8 Mn2 C5 O5 158.7(100) y
C7 Mn2 C5 O5 27.4(119) y
O13 Mn2 C5 O5 63.4(100) y
C29 Mn2 C5 O5 -19.8(100) y
C5 Mn2 C6 O6 -162.5(229) y
C8 Mn2 C6 O6 -69.8(229) y
C7 Mn2 C6 O6 21.7(229) y
O13 Mn2 C6 O6 102.2(222) y
C29 Mn2 C6 O6 112.7(229) y
C6 Mn2 C7 O7 -136.4(94) y
C5 Mn2 C7 O7 83.5(102) y
C8 Mn2 C7 O7 -47.8(94) y
O13 Mn2 C7 O7 47.5(94) y
C29 Mn2 C7 O7 130.5(94) y
C6 Mn2 C8 O8 -22.5(78) y
C5 Mn2 C8 O8 70.0(78) y
C7 Mn2 C8 O8 -114.9(78) y
O13 Mn2 C8 O8 158.1(78) y
C29 Mn2 C8 O8 98.8(91) y
C11 N10 C9 C14 -176.6(6) y
C21 N10 C9 C14 1.5(9) y
C11 N10 C9 Mn1 7.0(6) y
C21 N10 C9 Mn1 -174.8(4) y
C3 Mn1 C9 C14 -8.6(8) y
C2 Mn1 C9 C14 157.3(18) y
C4 Mn1 C9 C14 85.0(7) y
C1 Mn1 C9 C14 -96.6(7) y
O12 Mn1 C9 C14 177.9(7) y
C3 Mn1 C9 N10 166.6(4) y
C2 Mn1 C9 N10 -27.5(21) y
C4 Mn1 C9 N10 -99.8(5) y
C1 Mn1 C9 N10 78.5(4) y
O12 Mn1 C9 N10 -6.9(4) y
Mn1 O12 C11 O13 176.1(5) y
Mn1 O12 C11 N10 -4.9(7) y
Mn2 O13 C11 O12 -10.4(9) y
Mn2 O13 C11 N10 170.7(4) y
C9 N10 C11 O12 -1.8(9) y
C21 N10 C11 O12 -180.0(5) y
C9 N10 C11 O13 177.2(5) y
C21 N10 C11 O13 -1.0(9) y
N10 C9 C14 C15 175.3(6) y
Mn1 C9 C14 C15 -9.9(12) y
C9 C14 C15 C16 -41.8(10) y
C9 C14 C15 C20 145.0(7) y
C20 C15 C16 C17 -4.0(10) y
C14 C15 C16 C17 -177.2(6) y
C15 C16 C17 C18 3.3(11) y
C16 C17 C18 C19 -2.0(11) y
C16 C17 C18 Cl1 177.3(5) y
C17 C18 C19 C20 1.3(11) y
Cl1 C18 C19 C20 -177.9(5) y
C18 C19 C20 C15 -2.1(10) y
C16 C15 C20 C19 3.4(10) y
C14 C15 C20 C19 176.9(6) y
C11 N10 C21 C26 -93.9(7) y
C9 N10 C21 C26 87.9(7) y
C11 N10 C21 C22 85.5(7) y
C9 N10 C21 C22 -92.6(7) y
C26 C21 C22 C23 -2.3(9) y
N10 C21 C22 C23 178.3(5) y
C26 C21 C22 C28 179.0(6) y
N10 C21 C22 C28 -0.4(9) y
C21 C22 C23 C24 1.6(10) y
C28 C22 C23 C24 -179.7(7) y
C22 C23 C24 C25 -2.5(12) y
C23 C24 C25 C26 4.0(11) y
C24 C25 C26 C21 -4.7(10) y
C24 C25 C26 C27 177.8(7) y
C22 C21 C26 C25 3.9(9) y
N10 C21 C26 C25 -176.7(5) y
C22 C21 C26 C27 -178.6(6) y
N10 C21 C26 C27 0.8(9) y
C31 N30 C29 C39 0.1(10) y
C31 N30 C29 Mn2 -174.5(5) y
C6 Mn2 C29 N30 -171.8(6) y
C5 Mn2 C29 N30 96.0(5) y
C8 Mn2 C29 N30 67.0(54) y
C7 Mn2 C29 N30 -79.2(5) y
O13 Mn2 C29 N30 7.5(5) y
C6 Mn2 C29 C39 14.2(6) y
C5 Mn2 C29 C39 -78.0(6) y
C8 Mn2 C29 C39 -107.0(52) y
C7 Mn2 C29 C39 106.8(6) y
O13 Mn2 C29 C39 -166.5(6) y
C29 N30 C31 C32 81.0(9) y
C29 N30 C31 C36 -104.1(8) y
C36 C31 C32 C33 0.6(11) y
N30 C31 C32 C33 175.4(7) y
C36 C31 C32 C38 -174.4(7) y
N30 C31 C32 C38 0.3(10) y
C31 C32 C33 C34 1.0(13) y
C38 C32 C33 C34 176.1(8) y
C32 C33 C34 C35 -3.3(15) y
C33 C34 C35 C36 4.1(14) y
C34 C35 C36 C31 -2.4(11) y
C34 C35 C36 C37 176.9(8) y
C32 C31 C36 C35 0.1(10) y
N30 C31 C36 C35 -174.7(6) y
C32 C31 C36 C37 -179.2(6) y
N30 C31 C36 C37 6.0(10) y
N30 C29 C39 C40 74.5(8) y
Mn2 C29 C39 C40 -111.5(6) y
C29 C39 C40 C45 65.6(8) y
C29 C39 C40 C41 -116.3(7) y
C45 C40 C41 C42 -0.5(10) y
C39 C40 C41 C42 -178.5(6) y
C40 C41 C42 C43 -0.3(11) y
C41 C42 C43 C44 0.1(12) y
C41 C42 C43 Cl2 -179.9(5) y
C42 C43 C44 C45 0.8(12) y
Cl2 C43 C44 C45 -179.2(6) y
C41 C40 C45 C44 1.4(10) y
C39 C40 C45 C44 179.5(6) y
C43 C44 C45 C40 -1.6(11) y
