#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:30:05 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178624 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/35/4073544.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_4073544
loop_
_publ_author_name
'Kunz, Kerstin'
'Vitze, Hannes'
'Bolte, Michael'
'Lerner, Hans-Wolfram'
'Wagner, Matthias'
_publ_section_title
;
 Mn(CO)2Complexes of Cyclopentadienyl/Scorpionate Hybrid Ligands
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4663
_journal_paper_doi               10.1021/om700450j
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C38 H42 B2 K2 Mn2 N8 O8'
_chemical_formula_weight         948.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.310(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.8591(11)
_cell_length_b                   8.2372(5)
_cell_length_c                   23.1905(19)
_cell_measurement_temperature    173(2)
_cell_volume                     2228.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.982
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11899
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.65
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_correction_T_min  0.7872
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.0024(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4147
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0373
_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)+(0.0600P)²+0.4067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                3380
_reflns_number_total             4147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700450j-file002.cif
_cod_data_source_block           wa672
_cod_database_code               4073544
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
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
K1 K 0.33080(5) 0.49770(7) 0.68982(2) 0.03282(16) Uani 1 1 d . . .
B1 B 0.5766(3) 0.6651(3) 0.62599(11) 0.0275(6) Uani 1 1 d . . .
Mn1 Mn 0.85260(3) 0.56860(5) 0.613493(16) 0.03048(14) Uani 1 1 d . . .
C1 C 0.8389(3) 0.3531(4) 0.61797(12) 0.0456(7) Uani 1 1 d . . .
O1 O 0.8298(3) 0.2137(3) 0.62102(12) 0.0731(8) Uani 1 1 d . . .
C2 C 1.0046(3) 0.5560(4) 0.61804(12) 0.0412(7) Uani 1 1 d . . .
O2 O 1.1028(2) 0.5492(4) 0.61983(10) 0.0629(7) Uani 1 1 d . . .
C3 C 0.8614(3) 0.5852(4) 0.69119(12) 0.0414(7) Uani 1 1 d . . .
O3 O 0.8643(2) 0.5946(3) 0.74179(8) 0.0590(7) Uani 1 1 d . . .
C4 C 0.5929(3) 0.7748(3) 0.68479(11) 0.0389(6) Uani 1 1 d . . .
H4A H 0.5238 0.7673 0.7024 0.058 Uiso 1 1 calc R . .
H4B H 0.6056 0.8881 0.6748 0.058 Uiso 1 1 calc R . .
H4C H 0.6590 0.7353 0.7128 0.058 Uiso 1 1 calc R . .
C11 C 0.6831(2) 0.6768(3) 0.59081(10) 0.0282(5) Uani 1 1 d . . .
C12 C 0.7055(2) 0.5728(3) 0.54446(10) 0.0312(5) Uani 1 1 d . . .
H12 H 0.6619 0.4795 0.5305 0.037 Uiso 1 1 calc R . .
C13 C 0.8032(3) 0.6307(4) 0.52247(11) 0.0412(7) Uani 1 1 d . . .
H13 H 0.8355 0.5833 0.4918 0.049 Uiso 1 1 calc R . .
C14 C 0.8430(3) 0.7719(4) 0.55482(13) 0.0464(7) Uani 1 1 d . . .
H14 H 0.9069 0.8361 0.5496 0.056 Uiso 1 1 calc R . .
C15 C 0.7703(3) 0.8007(3) 0.59645(11) 0.0378(6) Uani 1 1 d . . .
H15 H 0.7781 0.8879 0.6237 0.045 Uiso 1 1 calc R . .
N31 N 0.46643(18) 0.7243(3) 0.58239(8) 0.0268(4) Uani 1 1 d . . .
N32 N 0.3587(2) 0.6982(3) 0.59448(9) 0.0368(5) Uani 1 1 d . . .
C33 C 0.2872(3) 0.7752(3) 0.55207(11) 0.0364(6) Uani 1 1 d . . .
H33 H 0.2063 0.7774 0.5491 0.044 Uiso 1 1 calc R . .
C34 C 0.3461(2) 0.8519(3) 0.51262(10) 0.0341(6) Uani 1 1 d . . .
H34 H 0.3151 0.9141 0.4790 0.041 Uiso 1 1 calc R . .
C35 C 0.4600(2) 0.8164(3) 0.53370(9) 0.0288(5) Uani 1 1 d . . .
H35 H 0.5232 0.8509 0.5168 0.035 Uiso 1 1 calc R . .
N41 N 0.55177(18) 0.4819(2) 0.63902(7) 0.0249(4) Uani 1 1 d . . .
N42 N 0.5920(2) 0.4127(3) 0.69259(8) 0.0299(5) Uani 1 1 d . . .
C43 C 0.5668(3) 0.2543(3) 0.68569(10) 0.0331(6) Uani 1 1 d . . .
H43 H 0.5847 0.1758 0.7159 0.040 Uiso 1 1 calc R . .
C44 C 0.5113(2) 0.2184(3) 0.62887(10) 0.0336(6) Uani 1 1 d . . .
H44 H 0.4849 0.1159 0.6132 0.040 Uiso 1 1 calc R . .
C45 C 0.5038(2) 0.3670(3) 0.60072(10) 0.0300(5) Uani 1 1 d . . .
H45 H 0.4703 0.3854 0.5609 0.036 Uiso 1 1 calc R . .
O51 O 0.2215(3) 0.2129(3) 0.68238(11) 0.0715(8) Uani 1 1 d D A .
C52 C 0.2131(6) 0.1090(8) 0.6341(3) 0.125(2) Uani 1 1 d D . .
H52A H 0.2887 0.0832 0.6240 0.150 Uiso 0.437(15) 1 calc PR A 1
H52B H 0.1608 0.1513 0.5992 0.150 Uiso 0.437(15) 1 calc PR A 1
H52C H 0.2380 0.1672 0.6012 0.150 Uiso 0.563(15) 1 calc PR A 2
H52D H 0.2646 0.0148 0.6445 0.150 Uiso 0.563(15) 1 calc PR A 2
C53 C 0.159(2) -0.0416(12) 0.6641(7) 0.129(9) Uani 0.437(15) 1 d PD A 1
H53A H 0.0955 -0.0885 0.6355 0.155 Uiso 0.437(15) 1 calc PR A 1
H53B H 0.2184 -0.1266 0.6741 0.155 Uiso 0.437(15) 1 calc PR A 1
C54 C 0.1156(18) 0.0043(13) 0.7174(7) 0.116(7) Uani 0.437(15) 1 d PD A 1
H54A H 0.0330 -0.0205 0.7142 0.140 Uiso 0.437(15) 1 calc PR A 1
H54B H 0.1593 -0.0488 0.7528 0.140 Uiso 0.437(15) 1 calc PR A 1
C55 C 0.1361(4) 0.1707(7) 0.71710(19) 0.0873(15) Uani 1 1 d D . .
H55A H 0.1620 0.2083 0.7579 0.105 Uiso 0.437(15) 1 calc PR A 1
H55B H 0.0636 0.2276 0.7013 0.105 Uiso 0.437(15) 1 calc PR A 1
H55C H 0.0808 0.2600 0.7187 0.105 Uiso 0.563(15) 1 calc PR A 2
H55D H 0.1709 0.1376 0.7574 0.105 Uiso 0.563(15) 1 calc PR A 2
C53' C 0.1008(7) 0.0544(18) 0.6166(6) 0.119(7) Uani 0.563(15) 1 d PD A 2
H53C H 0.0962 -0.0448 0.5922 0.143 Uiso 0.563(15) 1 calc PR A 2
H53D H 0.0495 0.1393 0.5962 0.143 Uiso 0.563(15) 1 calc PR A 2
C54' C 0.0788(9) 0.0205(12) 0.6787(7) 0.112(6) Uani 0.563(15) 1 d PD A 2
H54C H 0.1147 -0.0831 0.6938 0.134 Uiso 0.563(15) 1 calc PR A 2
H54D H -0.0045 0.0149 0.6791 0.134 Uiso 0.563(15) 1 calc PR A 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
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
O51 K1 N42 85.05(7) . 2_656
O51 K1 N32 125.88(8) . .
N42 K1 N32 147.44(7) 2_656 .
O51 K1 O2 72.65(9) . 1_455
N42 K1 O2 133.15(7) 2_656 1_455
N32 K1 O2 72.97(7) . 1_455
O51 K1 N41 112.12(8) . .
N42 K1 N41 102.16(6) 2_656 .
N32 K1 N41 59.73(6) . .
O2 K1 N41 124.23(6) 1_455 .
O51 K1 O3 82.12(8) . 2_656
N42 K1 O3 73.35(6) 2_656 2_656
N32 K1 O3 116.58(7) . 2_656
O2 K1 O3 63.32(6) 1_455 2_656
N41 K1 O3 164.96(6) . 2_656
O51 K1 N42 105.59(8) . .
N42 K1 N42 77.13(7) 2_656 .
N32 K1 N42 83.92(6) . .
O2 K1 N42 147.95(6) 1_455 .
N41 K1 N42 25.39(5) . .
O3 K1 N42 148.72(5) 2_656 .
O51 K1 C45 91.23(8) . .
N42 K1 C45 113.04(7) 2_656 .
N32 K1 C45 62.19(6) . .
O2 K1 C45 108.22(7) 1_455 .
N41 K1 C45 23.87(6) . .
O3 K1 C45 170.47(6) 2_656 .
N42 K1 C45 40.00(6) . .
O51 K1 C43 82.80(9) . .
N42 K1 C43 75.96(6) 2_656 .
N32 K1 C43 96.23(6) . .
O2 K1 C43 137.83(7) 1_455 .
N41 K1 C43 38.01(6) . .
O3 K1 C43 146.75(6) 2_656 .
N42 K1 C43 22.83(6) . .
C45 K1 C43 37.45(6) . .
O51 K1 K1 114.35(7) . 2_656
N42 K1 K1 44.86(5) 2_656 2_656
N32 K1 K1 105.75(5) . 2_656
O2 K1 K1 170.52(6) 1_455 2_656
N41 K1 K1 60.30(4) . 2_656
O3 K1 K1 110.27(4) 2_656 2_656
N42 K1 K1 38.69(4) . 2_656
C45 K1 K1 78.68(5) . 2_656
C43 K1 K1 51.33(5) . 2_656
N41 B1 N31 104.9(2) . .
N41 B1 C4 111.77(19) . .
N31 B1 C4 109.1(2) . .
N41 B1 C11 110.0(2) . .
N31 B1 C11 106.78(18) . .
C4 B1 C11 113.8(2) . .
C1 Mn1 C2 92.29(15) . .
C1 Mn1 C3 90.39(14) . .
C2 Mn1 C3 93.93(13) . .
C1 Mn1 C12 89.39(12) . .
C2 Mn1 C12 136.09(11) . .
C3 Mn1 C12 129.94(12) . .
C1 Mn1 C14 144.69(13) . .
C2 Mn1 C14 91.22(13) . .
C3 Mn1 C14 124.39(14) . .
C12 Mn1 C14 64.59(11) . .
C1 Mn1 C13 106.36(13) . .
C2 Mn1 C13 99.58(12) . .
C3 Mn1 C13 157.89(13) . .
C12 Mn1 C13 38.85(11) . .
C14 Mn1 C13 38.55(13) . .
C1 Mn1 C15 148.30(13) . .
C2 Mn1 C15 118.77(13) . .
C3 Mn1 C15 93.43(12) . .
C12 Mn1 C15 64.35(11) . .
C14 Mn1 C15 38.70(12) . .
C13 Mn1 C15 64.72(11) . .
C1 Mn1 C11 109.36(12) . .
C2 Mn1 C11 156.23(12) . .
C3 Mn1 C11 95.56(11) . .
C12 Mn1 C11 38.80(9) . .
C14 Mn1 C11 65.50(11) . .
C13 Mn1 C11 65.62(10) . .
C15 Mn1 C11 38.95(10) . .
O1 C1 Mn1 179.7(4) . .
O2 C2 Mn1 178.6(3) . .
C2 O2 K1 148.2(2) . 1_655
O3 C3 Mn1 178.3(3) . .
C3 O3 K1 126.8(2) . 2_656
B1 C4 H4A 109.5 . .
B1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
B1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C12 C11 C15 105.3(2) . .
C12 C11 B1 127.2(2) . .
C15 C11 B1 127.3(2) . .
C12 C11 Mn1 69.53(14) . .
C15 C11 Mn1 69.60(15) . .
B1 C11 Mn1 128.48(15) . .
C13 C12 C11 109.8(2) . .
C13 C12 Mn1 70.67(15) . .
C11 C12 Mn1 71.67(13) . .
C13 C12 H12 125.1 . .
C11 C12 H12 125.1 . .
Mn1 C12 H12 124.1 . .
C14 C13 C12 107.4(3) . .
C14 C13 Mn1 70.67(15) . .
C12 C13 Mn1 70.48(14) . .
C14 C13 H13 126.3 . .
C12 C13 H13 126.3 . .
Mn1 C13 H13 124.2 . .
C13 C14 C15 108.1(3) . .
C13 C14 Mn1 70.77(16) . .
C15 C14 Mn1 70.75(15) . .
C13 C14 H14 125.9 . .
C15 C14 H14 125.9 . .
Mn1 C14 H14 124.1 . .
C14 C15 C11 109.4(3) . .
C14 C15 Mn1 70.55(17) . .
C11 C15 Mn1 71.45(15) . .
C14 C15 H15 125.3 . .
C11 C15 H15 125.3 . .
Mn1 C15 H15 124.3 . .
C35 N31 N32 110.1(2) . .
C35 N31 B1 128.7(2) . .
N32 N31 B1 120.95(19) . .
C33 N32 N31 105.4(2) . .
C33 N32 K1 134.82(19) . .
N31 N32 K1 119.64(15) . .
N32 C33 C34 111.7(3) . .
N32 C33 H33 124.1 . .
C34 C33 H33 124.1 . .
C35 C34 C33 104.1(2) . .
C35 C34 H34 127.9 . .
C33 C34 H34 127.9 . .
N31 C35 C34 108.7(2) . .
N31 C35 H35 125.7 . .
C34 C35 H35 125.7 . .
C45 N41 N42 110.0(2) . .
C45 N41 B1 127.95(18) . .
N42 N41 B1 121.60(19) . .
C45 N41 K1 89.66(15) . .
N42 N41 K1 81.52(12) . .
B1 N41 K1 103.60(14) . .
C43 N42 N41 105.18(19) . .
C43 N42 K1 112.68(14) . 2_656
N41 N42 K1 140.92(15) . 2_656
C43 N42 K1 90.94(17) . .
N41 N42 K1 73.09(12) . .
K1 N42 K1 96.45(6) 2_656 .
N42 C43 C44 112.1(2) . .
N42 C43 K1 66.23(15) . .
C44 C43 K1 84.35(16) . .
N42 C43 H43 124.0 . .
C44 C43 H43 124.0 . .
K1 C43 H43 116.7 . .
C45 C44 C43 103.8(2) . .
C45 C44 H44 128.1 . .
C43 C44 H44 128.1 . .
N41 C45 C44 109.0(2) . .
N41 C45 K1 66.47(13) . .
C44 C45 K1 89.32(16) . .
N41 C45 H45 125.5 . .
C44 C45 H45 125.5 . .
K1 C45 H45 110.7 . .
C52 O51 C55 110.0(4) . .
C52 O51 K1 123.6(3) . .
C55 O51 K1 123.8(3) . .
C53' C52 O51 111.0(6) . .
C53' C52 C53 56.3(10) . .
O51 C52 C53 95.9(6) . .
C53' C52 H52A 136.0 . .
O51 C52 H52A 112.6 . .
C53 C52 H52A 112.6 . .
C53' C52 H52B 56.6 . .
O51 C52 H52B 112.6 . .
C53 C52 H52B 112.6 . .
H52A C52 H52B 110.1 . .
C53' C52 H52C 109.4 . .
O51 C52 H52C 109.4 . .
C53 C52 H52C 154.5 . .
H52A C52 H52C 60.9 . .
H52B C52 H52C 55.3 . .
C53' C52 H52D 109.4 . .
O51 C52 H52D 109.4 . .
C53 C52 H52D 64.4 . .
H52A C52 H52D 48.9 . .
H52B C52 H52D 137.9 . .
H52C C52 H52D 108.0 . .
C54 C53 C52 113.0(7) . .
C54 C53 H53A 109.0 . .
C52 C53 H53A 109.0 . .
C54 C53 H53B 109.0 . .
C52 C53 H53B 109.0 . .
H53A C53 H53B 107.8 . .
C55 C54 C53 99.3(8) . .
C55 C54 H54A 111.9 . .
C53 C54 H54A 111.9 . .
C55 C54 H54B 111.9 . .
C53 C54 H54B 111.9 . .
H54A C54 H54B 109.6 . .
C54 C55 O51 112.3(7) . .
C54 C55 C54' 35.6(7) . .
O51 C55 C54' 98.3(6) . .
C54 C55 H55A 109.1 . .
O51 C55 H55A 109.1 . .
C54' C55 H55A 143.2 . .
C54 C55 H55B 109.1 . .
O51 C55 H55B 109.1 . .
C54' C55 H55B 84.6 . .
H55A C55 H55B 107.9 . .
C54 C55 H55C 127.9 . .
O51 C55 H55C 112.1 . .
C54' C55 H55C 112.1 . .
H55A C55 H55C 80.0 . .
H55B C55 H55C 29.0 . .
C54 C55 H55D 76.5 . .
O51 C55 H55D 112.1 . .
C54' C55 H55D 112.1 . .
H55A C55 H55D 34.8 . .
H55B C55 H55D 132.0 . .
H55C C55 H55D 109.7 . .
C52 C53' C54' 95.7(8) . .
C52 C53' H53C 112.6 . .
C54' C53' H53C 112.6 . .
C52 C53' H53D 112.6 . .
C54' C53' H53D 112.6 . .
H53C C53' H53D 110.1 . .
C53' C54' C55 104.8(6) . .
C53' C54' H54C 110.8 . .
C55 C54' H54C 110.8 . .
C53' C54' H54D 110.8 . .
C55 C54' H54D 110.8 . .
H54C C54' H54D 108.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O51 2.671(3) .
K1 N42 2.805(2) 2_656
K1 N32 2.826(2) .
K1 O2 2.925(2) 1_455
K1 N41 3.062(2) .
K1 O3 3.133(3) 2_656
K1 N42 3.166(2) .
K1 C45 3.340(3) .
K1 C43 3.459(3) .
K1 K1 4.4595(12) 2_656
B1 N41 1.577(3) .
B1 N31 1.580(3) .
B1 C4 1.618(3) .
B1 C11 1.625(4) .
Mn1 C1 1.787(3) .
Mn1 C2 1.789(3) .
Mn1 C3 1.791(3) .
Mn1 C12 2.147(2) .
Mn1 C14 2.148(3) .
Mn1 C13 2.149(3) .
Mn1 C15 2.150(3) .
Mn1 C11 2.175(3) .
C1 O1 1.157(4) .
C2 O2 1.159(4) .
O2 K1 2.925(2) 1_655
C3 O3 1.171(3) .
O3 K1 3.133(3) 2_656
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C11 C12 1.436(4) .
C11 C15 1.442(4) .
C12 C13 1.429(4) .
C12 H12 0.9500 .
C13 C14 1.419(5) .
C13 H13 0.9500 .
C14 C15 1.424(4) .
C14 H14 0.9500 .
C15 H15 0.9500 .
N31 C35 1.351(3) .
N31 N32 1.374(3) .
N32 C33 1.337(3) .
C33 C34 1.398(4) .
C33 H33 0.9500 .
C34 C35 1.382(4) .
C34 H34 0.9500 .
C35 H35 0.9500 .
N41 C45 1.352(3) .
N41 N42 1.372(3) .
N42 C43 1.342(3) .
N42 K1 2.805(2) 2_656
C43 C44 1.395(4) .
C43 H43 0.9500 .
C44 C45 1.383(4) .
C44 H44 0.9500 .
C45 H45 0.9500 .
O51 C52 1.398(5) .
O51 C55 1.445(5) .
C52 C53' 1.395(9) .
C52 C53 1.611(10) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C52 H52C 0.9900 .
C52 H52D 0.9900 .
C53 C54 1.471(14) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.392(11) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C54' 1.603(11) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C55 H55C 0.9900 .
C55 H55D 0.9900 .
C53' C54' 1.533(16) .
C53' H53C 0.9900 .
C53' H53D 0.9900 .
C54' H54C 0.9900 .
C54' H54D 0.9900 .
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_4
C2 Mn1 C1 O1 134(100) . .
C3 Mn1 C1 O1 40(100) . .
C12 Mn1 C1 O1 -90(100) . .
C14 Mn1 C1 O1 -131(100) . .
C13 Mn1 C1 O1 -125(100) . .
C15 Mn1 C1 O1 -57(100) . .
C11 Mn1 C1 O1 -56(100) . .
C1 Mn1 C2 O2 115(13) . .
C3 Mn1 C2 O2 -154(13) . .
C12 Mn1 C2 O2 24(13) . .
C14 Mn1 C2 O2 -29(13) . .
C13 Mn1 C2 O2 8(13) . .
C15 Mn1 C2 O2 -58(13) . .
C11 Mn1 C2 O2 -41(13) . .
Mn1 C2 O2 K1 170(13) . 1_655
C1 Mn1 C3 O3 -66(10) . .
C2 Mn1 C3 O3 -158(10) . .
C12 Mn1 C3 O3 23(10) . .
C14 Mn1 C3 O3 107(10) . .
C13 Mn1 C3 O3 74(10) . .
C15 Mn1 C3 O3 82(10) . .
C11 Mn1 C3 O3 43(10) . .
Mn1 C3 O3 K1 3(10) . 2_656
N41 B1 C11 C12 40.6(3) . .
N31 B1 C11 C12 -72.6(3) . .
C4 B1 C11 C12 166.9(2) . .
N41 B1 C11 C15 -144.5(2) . .
N31 B1 C11 C15 102.3(3) . .
C4 B1 C11 C15 -18.2(3) . .
N41 B1 C11 Mn1 -51.9(3) . .
N31 B1 C11 Mn1 -165.11(16) . .
C4 B1 C11 Mn1 74.4(3) . .
C1 Mn1 C11 C12 -62.93(18) . .
C2 Mn1 C11 C12 91.6(3) . .
C3 Mn1 C11 C12 -155.30(17) . .
C14 Mn1 C11 C12 79.30(17) . .
C13 Mn1 C11 C12 36.78(16) . .
C15 Mn1 C11 C12 116.1(2) . .
C1 Mn1 C11 C15 -179.04(17) . .
C2 Mn1 C11 C15 -24.5(3) . .
C3 Mn1 C11 C15 88.59(17) . .
C12 Mn1 C11 C15 -116.1(2) . .
C14 Mn1 C11 C15 -36.81(16) . .
C13 Mn1 C11 C15 -79.33(17) . .
C1 Mn1 C11 B1 59.0(2) . .
C2 Mn1 C11 B1 -146.5(3) . .
C3 Mn1 C11 B1 -33.4(2) . .
C12 Mn1 C11 B1 121.9(3) . .
C14 Mn1 C11 B1 -158.8(2) . .
C13 Mn1 C11 B1 158.7(2) . .
C15 Mn1 C11 B1 -122.0(3) . .
C15 C11 C12 C13 0.1(3) . .
B1 C11 C12 C13 175.9(2) . .
Mn1 C11 C12 C13 -60.67(18) . .
C15 C11 C12 Mn1 60.78(17) . .
B1 C11 C12 Mn1 -123.4(2) . .
C1 Mn1 C12 C13 -117.5(2) . .
C2 Mn1 C12 C13 -24.9(3) . .
C3 Mn1 C12 C13 152.5(2) . .
C14 Mn1 C12 C13 37.77(18) . .
C15 Mn1 C12 C13 80.85(19) . .
C11 Mn1 C12 C13 119.6(2) . .
C1 Mn1 C12 C11 122.85(18) . .
C2 Mn1 C12 C11 -144.49(19) . .
C3 Mn1 C12 C11 32.8(2) . .
C14 Mn1 C12 C11 -81.84(17) . .
C13 Mn1 C12 C11 -119.6(2) . .
C15 Mn1 C12 C11 -38.77(15) . .
C11 C12 C13 C14 -0.1(3) . .
Mn1 C12 C13 C14 -61.38(19) . .
C11 C12 C13 Mn1 61.29(17) . .
C1 Mn1 C13 C14 -175.1(2) . .
C2 Mn1 C13 C14 -79.8(2) . .
C3 Mn1 C13 C14 47.1(4) . .
C12 Mn1 C13 C14 117.4(3) . .
C15 Mn1 C13 C14 37.59(18) . .
C11 Mn1 C13 C14 80.68(19) . .
C1 Mn1 C13 C12 67.5(2) . .
C2 Mn1 C13 C12 162.79(18) . .
C3 Mn1 C13 C12 -70.3(4) . .
C14 Mn1 C13 C12 -117.4(3) . .
C15 Mn1 C13 C12 -79.82(18) . .
C11 Mn1 C13 C12 -36.73(16) . .
C12 C13 C14 C15 0.0(3) . .
Mn1 C13 C14 C15 -61.22(19) . .
C12 C13 C14 Mn1 61.26(18) . .
C1 Mn1 C14 C13 8.2(3) . .
C2 Mn1 C14 C13 103.9(2) . .
C3 Mn1 C14 C13 -160.48(19) . .
C12 Mn1 C14 C13 -38.06(17) . .
C15 Mn1 C14 C13 -118.1(3) . .
C11 Mn1 C14 C13 -81.03(18) . .
C1 Mn1 C14 C15 126.3(3) . .
C2 Mn1 C14 C15 -138.0(2) . .
C3 Mn1 C14 C15 -42.4(2) . .
C12 Mn1 C14 C15 80.01(19) . .
C13 Mn1 C14 C15 118.1(3) . .
C11 Mn1 C14 C15 37.04(17) . .
C13 C14 C15 C11 0.0(3) . .
Mn1 C14 C15 C11 -61.20(18) . .
C13 C14 C15 Mn1 61.2(2) . .
C12 C11 C15 C14 -0.1(3) . .
B1 C11 C15 C14 -175.9(2) . .
Mn1 C11 C15 C14 60.6(2) . .
C12 C11 C15 Mn1 -60.73(16) . .
B1 C11 C15 Mn1 123.4(2) . .
C1 Mn1 C15 C14 -117.6(3) . .
C2 Mn1 C15 C14 49.7(2) . .
C3 Mn1 C15 C14 146.1(2) . .
C12 Mn1 C15 C14 -80.68(19) . .
C13 Mn1 C15 C14 -37.46(18) . .
C11 Mn1 C15 C14 -119.3(2) . .
C1 Mn1 C15 C11 1.7(3) . .
C2 Mn1 C15 C11 169.01(15) . .
C3 Mn1 C15 C11 -94.59(17) . .
C12 Mn1 C15 C11 38.62(14) . .
C14 Mn1 C15 C11 119.3(2) . .
C13 Mn1 C15 C11 81.84(16) . .
N41 B1 N31 C35 -137.0(2) . .
C4 B1 N31 C35 103.1(3) . .
C11 B1 N31 C35 -20.3(3) . .
N41 B1 N31 N32 49.9(3) . .
C4 B1 N31 N32 -70.0(3) . .
C11 B1 N31 N32 166.6(2) . .
C35 N31 N32 C33 0.4(3) . .
B1 N31 N32 C33 174.6(2) . .
C35 N31 N32 K1 176.97(15) . .
B1 N31 N32 K1 -8.8(3) . .
O51 K1 N32 C33 60.8(3) . .
N42 K1 N32 C33 -140.0(2) 2_656 .
O2 K1 N32 C33 8.1(3) 1_455 .
N41 K1 N32 C33 157.4(3) . .
O3 K1 N32 C33 -39.2(3) 2_656 .
N42 K1 N32 C33 165.7(3) . .
C45 K1 N32 C33 130.2(3) . .
C43 K1 N32 C33 146.4(3) . .
K1 K1 N32 C33 -162.1(3) 2_656 .
O51 K1 N32 N31 -114.59(19) . .
N42 K1 N32 N31 44.6(2) 2_656 .
O2 K1 N32 N31 -167.3(2) 1_455 .
N41 K1 N32 N31 -17.94(16) . .
O3 K1 N32 N31 145.46(17) 2_656 .
N42 K1 N32 N31 -9.73(17) . .
C45 K1 N32 N31 -45.17(17) . .
C43 K1 N32 N31 -28.98(19) . .
K1 K1 N32 N31 22.53(19) 2_656 .
N31 N32 C33 C34 -0.3(3) . .
K1 N32 C33 C34 -176.13(18) . .
N32 C33 C34 C35 0.1(3) . .
N32 N31 C35 C34 -0.3(3) . .
B1 N31 C35 C34 -174.0(2) . .
C33 C34 C35 N31 0.1(3) . .
N31 B1 N41 C45 42.1(3) . .
C4 B1 N41 C45 160.2(2) . .
C11 B1 N41 C45 -72.3(3) . .
N31 B1 N41 N42 -146.6(2) . .
C4 B1 N41 N42 -28.5(3) . .
C11 B1 N41 N42 98.9(2) . .
N31 B1 N41 K1 -58.27(17) . .
C4 B1 N41 K1 59.8(2) . .
C11 B1 N41 K1 -172.75(14) . .
O51 K1 N41 C45 30.60(15) . .
N42 K1 N41 C45 120.15(14) 2_656 .
N32 K1 N41 C45 -89.09(14) . .
O2 K1 N41 C45 -52.92(16) 1_455 .
O3 K1 N41 C45 -169.0(2) 2_656 .
N42 K1 N41 C45 110.26(19) . .
C43 K1 N41 C45 72.89(15) . .
K1 K1 N41 C45 136.90(14) 2_656 .
O51 K1 N41 N42 -79.66(14) . .
N42 K1 N41 N42 9.90(11) 2_656 .
N32 K1 N41 N42 160.65(15) . .
O2 K1 N41 N42 -163.18(13) 1_455 .
O3 K1 N41 N42 80.8(3) 2_656 .
C45 K1 N41 N42 -110.26(19) . .
C43 K1 N41 N42 -37.36(13) . .
K1 K1 N41 N42 26.64(11) 2_656 .
O51 K1 N41 B1 159.74(13) . .
N42 K1 N41 B1 -110.70(13) 2_656 .
N32 K1 N41 B1 40.05(13) . .
O2 K1 N41 B1 76.22(15) 1_455 .
O3 K1 N41 B1 -39.8(3) 2_656 .
N42 K1 N41 B1 -120.60(19) . .
C45 K1 N41 B1 129.1(2) . .
C43 K1 N41 B1 -157.96(17) . .
K1 K1 N41 B1 -93.96(13) 2_656 .
C45 N41 N42 C43 -0.2(3) . .
B1 N41 N42 C43 -172.9(2) . .
K1 N41 N42 C43 86.29(18) . .
C45 N41 N42 K1 -165.7(2) . 2_656
B1 N41 N42 K1 21.6(4) . 2_656
K1 N41 N42 K1 -79.2(2) . 2_656
C45 N41 N42 K1 -86.53(18) . .
B1 N41 N42 K1 100.8(2) . .
O51 K1 N42 C43 3.29(14) . .
N42 K1 N42 C43 84.34(13) 2_656 .
N32 K1 N42 C43 -122.31(14) . .
O2 K1 N42 C43 -78.79(19) 1_455 .
N41 K1 N42 C43 -105.59(18) . .
O3 K1 N42 C43 103.97(17) 2_656 .
C45 K1 N42 C43 -69.38(15) . .
K1 K1 N42 C43 112.95(14) 2_656 .
O51 K1 N42 N41 108.88(13) . .
N42 K1 N42 N41 -170.08(11) 2_656 .
N32 K1 N42 N41 -16.73(13) . .
O2 K1 N42 N41 26.8(2) 1_455 .
O3 K1 N42 N41 -150.44(14) 2_656 .
C45 K1 N42 N41 36.20(12) . .
C43 K1 N42 N41 105.59(18) . .
K1 K1 N42 N41 -141.46(15) 2_656 .
O51 K1 N42 K1 -109.66(7) . 2_656
N42 K1 N42 K1 -28.61(8) 2_656 2_656
N32 K1 N42 K1 124.74(7) . 2_656
O2 K1 N42 K1 168.26(11) 1_455 2_656
N41 K1 N42 K1 141.46(15) . 2_656
O3 K1 N42 K1 -8.98(16) 2_656 2_656
C45 K1 N42 K1 177.67(12) . 2_656
C43 K1 N42 K1 -112.95(14) . 2_656
N41 N42 C43 C44 0.1(3) . .
K1 N42 C43 C44 170.24(18) 2_656 .
K1 N42 C43 C44 72.9(2) . .
N41 N42 C43 K1 -72.72(15) . .
K1 N42 C43 K1 97.39(12) 2_656 .
O51 K1 C43 N42 -176.80(14) . .
N42 K1 C43 N42 -90.13(13) 2_656 .
N32 K1 C43 N42 57.71(14) . .
O2 K1 C43 N42 129.15(14) 1_455 .
N41 K1 C43 N42 42.13(12) . .
O3 K1 C43 N42 -113.20(15) 2_656 .
C45 K1 C43 N42 81.63(15) . .
K1 K1 C43 N42 -47.50(12) 2_656 .
O51 K1 C43 C44 66.03(16) . .
N42 K1 C43 C44 152.70(17) 2_656 .
N32 K1 C43 C44 -59.45(16) . .
O2 K1 C43 C44 12.0(2) 1_455 .
N41 K1 C43 C44 -75.04(16) . .
O3 K1 C43 C44 129.63(16) 2_656 .
N42 K1 C43 C44 -117.2(2) . .
C45 K1 C43 C44 -35.53(15) . .
K1 K1 C43 C44 -164.67(18) 2_656 .
N42 C43 C44 C45 0.0(3) . .
K1 C43 C44 C45 61.51(19) . .
N42 N41 C45 C44 0.3(3) . .
B1 N41 C45 C44 172.3(2) . .
K1 N41 C45 C44 -80.6(2) . .
N42 N41 C45 K1 80.85(16) . .
B1 N41 C45 K1 -107.1(2) . .
C43 C44 C45 N41 -0.2(3) . .
C43 C44 C45 K1 -64.9(2) . .
O51 K1 C45 N41 -151.86(14) . .
N42 K1 C45 N41 -66.71(15) 2_656 .
N32 K1 C45 N41 77.50(14) . .
O2 K1 C45 N41 136.02(14) 1_455 .
O3 K1 C45 N41 162.5(4) 2_656 .
N42 K1 C45 N41 -38.74(12) . .
C43 K1 C45 N41 -75.40(15) . .
K1 K1 C45 N41 -37.25(12) 2_656 .
O51 K1 C45 C44 -40.76(17) . .
N42 K1 C45 C44 44.39(17) 2_656 .
N32 K1 C45 C44 -171.40(18) . .
O2 K1 C45 C44 -112.88(17) 1_455 .
N41 K1 C45 C44 111.1(2) . .
O3 K1 C45 C44 -86.4(4) 2_656 .
N42 K1 C45 C44 72.36(16) . .
C43 K1 C45 C44 35.70(15) . .
K1 K1 C45 C44 73.85(15) 2_656 .
N42 K1 O51 C52 -140.2(4) 2_656 .
N32 K1 O51 C52 28.7(5) . .
O2 K1 O51 C52 81.5(4) 1_455 .
N41 K1 O51 C52 -39.1(4) . .
O3 K1 O51 C52 146.0(4) 2_656 .
N42 K1 O51 C52 -65.1(4) . .
C45 K1 O51 C52 -27.2(4) . .
C43 K1 O51 C52 -63.8(4) . .
K1 K1 O51 C52 -105.3(4) 2_656 .
N42 K1 O51 C55 60.0(3) 2_656 .
N32 K1 O51 C55 -131.1(3) . .
O2 K1 O51 C55 -78.3(3) 1_455 .
N41 K1 O51 C55 161.1(3) . .
O3 K1 O51 C55 -13.9(3) 2_656 .
N42 K1 O51 C55 135.1(3) . .
C45 K1 O51 C55 173.0(3) . .
C43 K1 O51 C55 136.4(3) . .
K1 K1 O51 C55 94.9(3) 2_656 .
C55 O51 C52 C53' 29.2(10) . .
K1 O51 C52 C53' -133.0(9) . .
C55 O51 C52 C53 -26.8(11) . .
K1 O51 C52 C53 170.9(10) . .
C53' C52 C53 C54 -96.4(19) . .
O51 C52 C53 C54 14.9(19) . .
C52 C53 C54 C55 3(2) . .
C53 C54 C55 O51 -20.8(17) . .
C53 C54 C55 C54' 51.5(14) . .
C52 O51 C55 C54 34.6(12) . .
K1 O51 C55 C54 -163.2(10) . .
C52 O51 C55 C54' 0.5(7) . .
K1 O51 C55 C54' 162.7(5) . .
O51 C52 C53' C54' -43.3(11) . .
C53 C52 C53' C54' 39.5(7) . .
C52 C53' C54' C55 41.2(10) . .
C54 C55 C54' C53' -143.3(18) . .
O51 C55 C54' C53' -26.3(8) . .
