#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:30:05 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178624 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/35/4073545.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_4073545
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            'C21 H21 B K Mn N6 O4'
_chemical_formula_weight         526.29
_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                105.250(10)
_cell_angle_beta                 109.593(9)
_cell_angle_gamma                101.044(9)
_cell_formula_units_Z            2
_cell_length_a                   9.7794(11)
_cell_length_b                   11.5583(14)
_cell_length_c                   12.2180(16)
_cell_measurement_reflns_used    11469
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      3.5
_cell_volume                     1194.3(3)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990) '
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_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  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9394
_diffrn_reflns_theta_full        25.59
_diffrn_reflns_theta_max         25.59
_diffrn_reflns_theta_min         3.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  0.7752
_exptl_absorpt_correction_T_min  0.6958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.743
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.039(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0493
_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)+(0.0990P)²+0.3048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                3839
_reflns_number_total             4382
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om700450j-file003.cif
_cod_data_source_block           wa513
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4073545
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
K1 K 0.31111(6) 0.29938(5) 0.90327(5) 0.02318(19) Uani 1 1 d . . .
Mn1 Mn 0.34433(4) 0.81795(3) 0.73453(3) 0.02011(17) Uani 1 1 d . A .
C1 C 0.3711(4) 0.9806(3) 0.7544(3) 0.0330(7) Uani 1 1 d . . .
O1 O 0.3889(3) 1.0867(2) 0.7667(2) 0.0527(7) Uani 1 1 d . . .
C2 C 0.2167(3) 0.8173(3) 0.8121(3) 0.0310(6) Uani 1 1 d . . .
O2 O 0.1317(3) 0.8166(2) 0.8589(2) 0.0509(6) Uani 1 1 d . . .
C3 C 0.5051(3) 0.8573(2) 0.8790(2) 0.0249(6) Uani 1 1 d . . .
O3 O 0.6066(2) 0.88621(18) 0.97367(18) 0.0362(5) Uani 1 1 d . . .
B1 B 0.3539(3) 0.5165(2) 0.7076(2) 0.0159(5) Uani 1 1 d . . .
C11 C 0.3276(3) 0.6228(2) 0.6455(2) 0.0183(5) Uani 1 1 d . A .
C12 C 0.1860(3) 0.6460(2) 0.5912(2) 0.0222(5) Uani 1 1 d . . .
H12 H 0.0919 0.6042 0.5905 0.027 Uiso 1 1 calc R A .
C13 C 0.2065(3) 0.7406(3) 0.5385(2) 0.0298(6) Uani 1 1 d . A .
H13 H 0.1301 0.7727 0.4973 0.036 Uiso 1 1 calc R . .
C14 C 0.3642(4) 0.7784(3) 0.5591(2) 0.0302(6) Uani 1 1 d . . .
H14 H 0.4113 0.8405 0.5342 0.036 Uiso 1 1 calc R A .
C15 C 0.4376(3) 0.7062(2) 0.6238(2) 0.0229(5) Uani 1 1 d . A .
H15 H 0.5425 0.7121 0.6486 0.028 Uiso 1 1 calc R . .
N21 N 0.5232(2) 0.51819(18) 0.75010(17) 0.0165(4) Uani 1 1 d . A .
N22 N 0.6425(2) 0.62232(19) 0.8368(2) 0.0231(5) Uani 1 1 d . . .
C23 C 0.7683(3) 0.5990(3) 0.8268(2) 0.0263(6) Uani 1 1 d . A .
H23 H 0.8688 0.6552 0.8758 0.032 Uiso 1 1 calc R . .
C24 C 0.7335(3) 0.4824(3) 0.7360(3) 0.0273(6) Uani 1 1 d . . .
H24 H 0.8024 0.4449 0.7123 0.033 Uiso 1 1 calc R A .
C25 C 0.5769(3) 0.4338(2) 0.6882(2) 0.0217(5) Uani 1 1 d . A .
H25 H 0.5166 0.3552 0.6235 0.026 Uiso 1 1 calc R . .
N31 N 0.2566(2) 0.38388(18) 0.60854(18) 0.0189(4) Uani 1 1 d . A .
N32 N 0.2356(3) 0.28133(19) 0.6454(2) 0.0257(5) Uani 1 1 d . A .
C33 C 0.1724(3) 0.1806(3) 0.5397(3) 0.0338(7) Uani 1 1 d . . .
H33 H 0.1448 0.0959 0.5363 0.041 Uiso 1 1 calc R A .
C34 C 0.1519(4) 0.2151(3) 0.4353(3) 0.0352(7) Uani 1 1 d . A .
H34 H 0.1090 0.1613 0.3507 0.042 Uiso 1 1 calc R . .
C35 C 0.2081(3) 0.3455(3) 0.4830(2) 0.0260(6) Uani 1 1 d . . .
H35 H 0.2122 0.3989 0.4361 0.031 Uiso 1 1 calc R A .
N41 N 0.2962(2) 0.53043(18) 0.81405(17) 0.0162(4) Uani 1 1 d . A .
N42 N 0.3878(2) 0.5906(2) 0.93734(18) 0.0212(5) Uani 1 1 d . . .
C43 C 0.2929(3) 0.5916(3) 0.9959(2) 0.0259(6) Uani 1 1 d . . .
H43 H 0.3253 0.6276 1.0833 0.031 Uiso 1 1 calc R . .
C44 C 0.1402(3) 0.5328(3) 0.9112(3) 0.0279(6) Uani 1 1 d . A .
H44 H 0.0519 0.5211 0.9286 0.033 Uiso 1 1 calc R . .
C45 C 0.1476(3) 0.4961(2) 0.7973(2) 0.0231(5) Uani 1 1 d . A .
H45 H 0.0627 0.4536 0.7195 0.028 Uiso 1 1 calc R . .
O51 O 0.0201(12) 0.1870(8) 0.8525(9) 0.0356(19) Uani 0.440(16) 1 d P A 1
C52 C -0.0957(9) 0.1471(10) 0.7165(9) 0.040(3) Uani 0.440(16) 1 d P A 1
H52A H -0.0989 0.2204 0.6893 0.048 Uiso 0.440(16) 1 calc PR A 1
H52B H -0.0728 0.0836 0.6590 0.048 Uiso 0.440(16) 1 calc PR A 1
O51' O 0.0193(10) 0.1366(11) 0.8155(9) 0.059(3) Uani 0.560(16) 1 d P A 2
C52' C -0.1131(9) 0.2043(8) 0.7762(9) 0.054(3) Uani 0.560(16) 1 d P A 2
H52C H -0.1117 0.2687 0.8487 0.065 Uiso 0.560(16) 1 calc PR A 2
H52D H -0.1075 0.2414 0.7129 0.065 Uiso 0.560(16) 1 calc PR A 2
C53 C -0.2414(5) 0.0920(5) 0.7262(5) 0.0758(14) Uani 1 1 d . . .
H53A H -0.2907 0.1576 0.7442 0.091 Uiso 0.440(16) 1 calc PR A 1
H53B H -0.3130 0.0236 0.6472 0.091 Uiso 0.440(16) 1 calc PR A 1
H53C H -0.2483 0.0325 0.6482 0.091 Uiso 0.560(16) 1 calc PR A 2
H53D H -0.3386 0.1120 0.7112 0.091 Uiso 0.560(16) 1 calc PR A 2
C54 C -0.2010(6) 0.0416(6) 0.8291(5) 0.098(2) Uani 1 1 d . A .
H54A H -0.2381 0.0792 0.8918 0.118 Uiso 1 1 calc R . .
H54B H -0.2467 -0.0512 0.7968 0.118 Uiso 1 1 calc R . .
C55 C -0.0330(5) 0.0768(3) 0.8838(3) 0.0503(9) Uani 1 1 d . . .
H55A H 0.0069 0.0986 0.9750 0.060 Uiso 0.440(16) 1 calc PR A 1
H55B H 0.0014 0.0065 0.8482 0.060 Uiso 0.440(16) 1 calc PR A 1
H55C H 0.0087 0.1337 0.9715 0.060 Uiso 0.560(16) 1 calc PR A 2
H55D H -0.0002 0.0006 0.8813 0.060 Uiso 0.560(16) 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 152.1(2) . 2_667
O51 K1 O51' 13.2(2) . .
N42 K1 O51' 155.25(19) 2_667 .
O51 K1 N22 86.1(2) . 2_667
N42 K1 N22 67.17(6) 2_667 2_667
O51' K1 N22 95.1(2) . 2_667
O51 K1 N32 91.8(2) . .
N42 K1 N32 116.12(7) 2_667 .
O51' K1 N32 85.74(19) . .
N22 K1 N32 164.26(6) 2_667 .
O51 K1 O1 100.9(2) . 1_545
N42 K1 O1 89.76(7) 2_667 1_545
O51' K1 O1 87.7(3) . 1_545
N22 K1 O1 127.01(7) 2_667 1_545
N32 K1 O1 68.71(6) . 1_545
O51 K1 O3 87.4(2) . 2_667
N42 K1 O3 74.74(6) 2_667 2_667
O51' K1 O3 82.3(2) . 2_667
N22 K1 O3 65.78(6) 2_667 2_667
N32 K1 O3 129.77(6) . 2_667
O1 K1 O3 62.22(6) 1_545 2_667
O51 K1 N41 103.5(2) . .
N42 K1 N41 93.05(6) 2_667 .
O51' K1 N41 109.5(2) . .
N22 K1 N41 108.89(6) 2_667 .
N32 K1 N41 56.47(5) . .
O1 K1 N41 119.83(6) 1_545 .
O3 K1 N41 167.75(6) 2_667 .
O51 K1 N42 114.24(19) . .
N42 K1 N42 73.67(7) 2_667 .
O51' K1 N42 124.4(2) . .
N22 K1 N42 86.83(6) 2_667 .
N32 K1 N42 79.82(6) . .
O1 K1 N42 133.20(7) 1_545 .
O3 K1 N42 144.32(6) 2_667 .
N41 K1 N42 24.86(5) . .
O51 K1 C45 79.6(2) . .
N42 K1 C45 113.69(7) 2_667 .
O51' K1 C45 86.7(2) . .
N22 K1 C45 104.38(6) 2_667 .
N32 K1 C45 59.94(6) . .
O1 K1 C45 128.61(7) 1_545 .
O3 K1 C45 164.37(7) 2_667 .
N41 K1 C45 24.13(6) . .
N42 K1 C45 40.11(6) . .
O51 K1 C43 95.18(19) . .
N42 K1 C43 83.69(7) 2_667 .
O51' K1 C43 107.3(3) . .
N22 K1 C43 70.51(6) 2_667 .
N32 K1 C43 94.20(6) . .
O1 K1 C43 156.72(7) 1_545 .
O3 K1 C43 135.92(6) 2_667 .
N41 K1 C43 38.84(6) . .
N42 K1 C43 23.76(6) . .
C45 K1 C43 38.55(6) . .
O51 K1 C44 74.41(19) . .
N42 K1 C44 107.55(7) 2_667 .
O51' K1 C44 85.4(3) . .
N22 K1 C44 81.16(6) 2_667 .
N32 K1 C44 83.25(6) . .
O1 K1 C44 151.54(7) 1_545 .
O3 K1 C44 143.33(6) 2_667 .
N41 K1 C44 39.22(6) . .
N42 K1 C44 39.92(6) . .
C45 K1 C44 23.46(6) . .
C43 K1 C44 23.87(7) . .
C1 Mn1 C3 91.38(12) . .
C1 Mn1 C2 91.98(13) . .
C3 Mn1 C2 90.91(13) . .
C1 Mn1 C12 133.60(12) . .
C3 Mn1 C12 135.00(10) . .
C2 Mn1 C12 89.08(12) . .
C1 Mn1 C13 97.87(12) . .
C3 Mn1 C13 159.10(11) . .
C2 Mn1 C13 107.36(13) . .
C12 Mn1 C13 38.77(10) . .
C1 Mn1 C14 91.70(12) . .
C3 Mn1 C14 122.51(12) . .
C2 Mn1 C14 146.26(13) . .
C12 Mn1 C14 64.72(11) . .
C13 Mn1 C14 38.95(12) . .
C1 Mn1 C15 120.86(12) . .
C3 Mn1 C15 94.40(11) . .
C2 Mn1 C15 146.50(11) . .
C12 Mn1 C15 64.20(10) . .
C13 Mn1 C15 64.77(11) . .
C14 Mn1 C15 38.53(10) . .
C1 Mn1 C11 157.09(11) . .
C3 Mn1 C11 99.74(10) . .
C2 Mn1 C11 107.67(11) . .
C12 Mn1 C11 38.69(9) . .
C13 Mn1 C11 65.55(9) . .
C14 Mn1 C11 65.42(10) . .
C15 Mn1 C11 38.84(9) . .
O1 C1 Mn1 179.5(3) . .
C1 O1 K1 137.1(2) . 1_565
O2 C2 Mn1 178.1(3) . .
O3 C3 Mn1 177.5(2) . .
C3 O3 K1 122.85(17) . 2_667
N31 B1 N21 106.64(18) . .
N31 B1 N41 105.69(19) . .
N21 B1 N41 113.14(19) . .
N31 B1 C11 109.31(19) . .
N21 B1 C11 110.5(2) . .
N41 B1 C11 111.29(18) . .
C12 C11 C15 105.5(2) . .
C12 C11 B1 126.6(2) . .
C15 C11 B1 127.7(2) . .
C12 C11 Mn1 69.26(13) . .
C15 C11 Mn1 70.11(13) . .
B1 C11 Mn1 128.71(15) . .
C13 C12 C11 110.2(2) . .
C13 C12 Mn1 70.73(14) . .
C11 C12 Mn1 72.05(14) . .
C13 C12 H12 124.9 . .
C11 C12 H12 124.9 . .
Mn1 C12 H12 123.9 . .
C12 C13 C14 107.2(2) . .
C12 C13 Mn1 70.50(14) . .
C14 C13 Mn1 70.85(15) . .
C12 C13 H13 126.4 . .
C14 C13 H13 126.4 . .
Mn1 C13 H13 123.9 . .
C15 C14 C13 107.8(2) . .
C15 C14 Mn1 71.21(14) . .
C13 C14 Mn1 70.20(15) . .
C15 C14 H14 126.1 . .
C13 C14 H14 126.1 . .
Mn1 C14 H14 124.1 . .
C14 C15 C11 109.3(2) . .
C14 C15 Mn1 70.26(14) . .
C11 C15 Mn1 71.05(13) . .
C14 C15 H15 125.3 . .
C11 C15 H15 125.3 . .
Mn1 C15 H15 124.9 . .
C25 N21 N22 110.0(2) . .
C25 N21 B1 125.3(2) . .
N22 N21 B1 122.78(18) . .
C23 N22 N21 105.1(2) . .
C23 N22 K1 109.38(16) . 2_667
N21 N22 K1 120.16(14) . 2_667
N22 C23 C24 111.9(2) . .
N22 C23 H23 124.0 . .
C24 C23 H23 124.0 . .
C25 C24 C23 104.6(2) . .
C25 C24 H24 127.7 . .
C23 C24 H24 127.7 . .
N21 C25 C24 108.3(2) . .
N21 C25 H25 125.9 . .
C24 C25 H25 125.9 . .
C35 N31 N32 110.4(2) . .
C35 N31 B1 128.9(2) . .
N32 N31 B1 119.56(19) . .
C33 N32 N31 105.0(2) . .
C33 N32 K1 130.89(19) . .
N31 N32 K1 124.08(14) . .
N32 C33 C34 112.0(2) . .
N32 C33 H33 124.0 . .
C34 C33 H33 124.0 . .
C35 C34 C33 104.4(2) . .
C35 C34 H34 127.8 . .
C33 C34 H34 127.8 . .
N31 C35 C34 108.2(3) . .
N31 C35 H35 125.9 . .
C34 C35 H35 125.9 . .
C45 N41 N42 110.02(19) . .
C45 N41 B1 125.3(2) . .
N42 N41 B1 124.4(2) . .
C45 N41 K1 84.60(14) . .
N42 N41 K1 79.10(12) . .
B1 N41 K1 109.20(13) . .
C43 N42 N41 105.6(2) . .
C43 N42 K1 113.15(16) . 2_667
N41 N42 K1 141.25(15) . 2_667
C43 N42 K1 84.04(15) . .
N41 N42 K1 76.04(12) . .
K1 N42 K1 106.33(7) 2_667 .
N42 C43 C44 111.3(2) . .
N42 C43 K1 72.20(14) . .
C44 C43 K1 82.23(16) . .
N42 C43 K1 46.08(13) . 2_667
C44 C43 K1 157.40(17) . 2_667
K1 C43 K1 88.18(6) . 2_667
N42 C43 H43 124.3 . .
C44 C43 H43 124.3 . .
K1 C43 H43 113.0 . .
K1 C43 H43 78.3 2_667 .
C45 C44 C43 104.2(2) . .
C45 C44 K1 73.28(15) . .
C43 C44 K1 73.90(15) . .
C45 C44 H44 127.9 . .
C43 C44 H44 127.9 . .
K1 C44 H44 117.4 . .
N41 C45 C44 108.9(2) . .
N41 C45 K1 71.27(13) . .
C44 C45 K1 83.26(16) . .
N41 C45 H45 125.6 . .
C44 C45 H45 125.6 . .
K1 C45 H45 112.1 . .
C55 O51 C52 101.0(7) . .
C55 O51 K1 124.8(6) . .
C52 O51 K1 116.7(7) . .
C53 C52 O51 100.7(7) . .
C53 C52 H52A 111.6 . .
O51 C52 H52A 111.6 . .
C53 C52 H52B 111.6 . .
O51 C52 H52B 111.6 . .
H52A C52 H52B 109.4 . .
C55 O51' C52' 99.0(7) . .
C55 O51' K1 124.1(5) . .
C52' O51' K1 112.8(6) . .
C53 C52' O51' 96.4(7) . .
C53 C52' H52C 112.5 . .
O51' C52' H52C 112.5 . .
C53 C52' H52D 112.5 . .
O51' C52' H52D 112.5 . .
H52C C52' H52D 110.0 . .
C52' C53 C54 100.6(5) . .
C52' C53 C52 36.9(4) . .
C54 C53 C52 107.2(4) . .
C52' C53 H53A 79.5 . .
C54 C53 H53A 110.3 . .
C52 C53 H53A 110.3 . .
C52' C53 H53B 142.0 . .
C54 C53 H53B 110.3 . .
C52 C53 H53B 110.3 . .
H53A C53 H53B 108.5 . .
C52' C53 H53C 111.6 . .
C54 C53 H53C 111.6 . .
C52 C53 H53C 75.7 . .
H53A C53 H53C 133.2 . .
H53B C53 H53C 36.3 . .
C52' C53 H53D 111.6 . .
C54 C53 H53D 111.6 . .
C52 C53 H53D 134.6 . .
H53A C53 H53D 33.6 . .
H53B C53 H53D 77.2 . .
H53C C53 H53D 109.4 . .
C55 C54 C53 105.6(4) . .
C55 C54 H54A 110.6 . .
C53 C54 H54A 110.6 . .
C55 C54 H54B 110.6 . .
C53 C54 H54B 110.6 . .
H54A C54 H54B 108.7 . .
O51' C55 O51 25.4(4) . .
O51' C55 C54 107.8(5) . .
O51 C55 C54 105.6(5) . .
O51' C55 H55A 129.3 . .
O51 C55 H55A 110.6 . .
C54 C55 H55A 110.6 . .
O51' C55 H55B 86.8 . .
O51 C55 H55B 110.6 . .
C54 C55 H55B 110.6 . .
H55A C55 H55B 108.7 . .
O51' C55 H55C 110.2 . .
O51 C55 H55C 88.1 . .
C54 C55 H55C 110.2 . .
H55A C55 H55C 24.3 . .
H55B C55 H55C 127.7 . .
O51' C55 H55D 110.2 . .
O51 C55 H55D 131.5 . .
C54 C55 H55D 110.2 . .
H55A C55 H55D 86.3 . .
H55B C55 H55D 25.2 . .
H55C C55 H55D 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O51 2.674(10) .
K1 N42 2.738(2) 2_667
K1 O51' 2.768(9) .
K1 N22 2.912(2) 2_667
K1 N32 2.924(2) .
K1 O1 2.969(2) 1_545
K1 O3 3.009(2) 2_667
K1 N41 3.149(2) .
K1 N42 3.186(2) .
K1 C45 3.310(3) .
K1 C43 3.328(3) .
K1 C44 3.432(3) .
Mn1 C1 1.786(3) .
Mn1 C3 1.799(3) .
Mn1 C2 1.803(3) .
Mn1 C12 2.142(2) .
Mn1 C13 2.145(3) .
Mn1 C14 2.153(3) .
Mn1 C15 2.166(2) .
Mn1 C11 2.178(2) .
C1 O1 1.167(4) .
O1 K1 2.969(2) 1_565
C2 O2 1.156(4) .
C3 O3 1.155(3) .
O3 K1 3.009(2) 2_667
B1 N31 1.553(3) .
B1 N21 1.554(3) .
B1 N41 1.567(3) .
B1 C11 1.623(3) .
C11 C12 1.431(3) .
C11 C15 1.444(3) .
C12 C13 1.423(4) .
C12 H12 0.9500 .
C13 C14 1.433(4) .
C13 H13 0.9500 .
C14 C15 1.425(4) .
C14 H14 0.9500 .
C15 H15 0.9500 .
N21 C25 1.369(3) .
N21 N22 1.376(3) .
N22 C23 1.346(3) .
N22 K1 2.912(2) 2_667
C23 C24 1.396(4) .
C23 H23 0.9500 .
C24 C25 1.379(4) .
C24 H24 0.9500 .
C25 H25 0.9500 .
N31 C35 1.359(3) .
N31 N32 1.378(3) .
N32 C33 1.343(3) .
C33 C34 1.398(4) .
C33 H33 0.9500 .
C34 C35 1.385(4) .
C34 H34 0.9500 .
C35 H35 0.9500 .
N41 C45 1.359(3) .
N41 N42 1.364(3) .
N42 C43 1.348(3) .
N42 K1 2.738(2) 2_667
C43 C44 1.402(4) .
C43 K1 3.496(3) 2_667
C43 H43 0.9500 .
C44 C45 1.376(4) .
C44 H44 0.9500 .
C45 H45 0.9500 .
O51 C55 1.474(10) .
O51 C52 1.547(14) .
C52 C53 1.502(10) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
O51' C55 1.375(9) .
O51' C52' 1.639(15) .
C52' C53 1.441(9) .
C52' H52C 0.9900 .
C52' H52D 0.9900 .
C53 C54 1.489(7) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C53 H53C 0.9900 .
C53 H53D 0.9900 .
C54 C55 1.475(6) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C55 H55C 0.9900 .
C55 H55D 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
C3 Mn1 C1 O1 115(48) . .
C2 Mn1 C1 O1 -154(48) . .
C12 Mn1 C1 O1 -64(48) . .
C13 Mn1 C1 O1 -46(48) . .
C14 Mn1 C1 O1 -8(48) . .
C15 Mn1 C1 O1 19(49) . .
C11 Mn1 C1 O1 -5(49) . .
Mn1 C1 O1 K1 164(48) . 1_565
C1 Mn1 C2 O2 79(8) . .
C3 Mn1 C2 O2 170(8) . .
C12 Mn1 C2 O2 -55(8) . .
C13 Mn1 C2 O2 -20(8) . .
C14 Mn1 C2 O2 -17(8) . .
C15 Mn1 C2 O2 -90(8) . .
C11 Mn1 C2 O2 -89(8) . .
C1 Mn1 C3 O3 40(6) . .
C2 Mn1 C3 O3 -52(6) . .
C12 Mn1 C3 O3 -141(6) . .
C13 Mn1 C3 O3 157(6) . .
C14 Mn1 C3 O3 133(6) . .
C15 Mn1 C3 O3 161(6) . .
C11 Mn1 C3 O3 -160(6) . .
Mn1 C3 O3 K1 132(6) . 2_667
N31 B1 C11 C12 60.3(3) . .
N21 B1 C11 C12 177.3(2) . .
N41 B1 C11 C12 -56.1(3) . .
N31 B1 C11 C15 -114.1(2) . .
N21 B1 C11 C15 3.0(3) . .
N41 B1 C11 C15 129.6(2) . .
N31 B1 C11 Mn1 152.01(17) . .
N21 B1 C11 Mn1 -90.9(2) . .
N41 B1 C11 Mn1 35.6(3) . .
C1 Mn1 C11 C12 -83.1(3) . .
C3 Mn1 C11 C12 158.96(16) . .
C2 Mn1 C11 C12 64.85(18) . .
C13 Mn1 C11 C12 -36.64(16) . .
C14 Mn1 C11 C12 -79.63(17) . .
C15 Mn1 C11 C12 -116.2(2) . .
C1 Mn1 C11 C15 33.1(4) . .
C3 Mn1 C11 C15 -84.88(16) . .
C2 Mn1 C11 C15 -178.99(16) . .
C12 Mn1 C11 C15 116.2(2) . .
C13 Mn1 C11 C15 79.52(17) . .
C14 Mn1 C11 C15 36.52(15) . .
C1 Mn1 C11 B1 156.0(3) . .
C3 Mn1 C11 B1 38.0(2) . .
C2 Mn1 C11 B1 -56.1(2) . .
C12 Mn1 C11 B1 -120.9(3) . .
C13 Mn1 C11 B1 -157.6(2) . .
C14 Mn1 C11 B1 159.4(2) . .
C15 Mn1 C11 B1 122.9(3) . .
C15 C11 C12 C13 -0.4(3) . .
B1 C11 C12 C13 -175.8(2) . .
Mn1 C11 C12 C13 60.75(17) . .
C15 C11 C12 Mn1 -61.16(15) . .
B1 C11 C12 Mn1 123.5(2) . .
C1 Mn1 C12 C13 27.9(2) . .
C3 Mn1 C12 C13 -149.85(18) . .
C2 Mn1 C12 C13 119.78(18) . .
C14 Mn1 C12 C13 -38.24(16) . .
C15 Mn1 C12 C13 -81.13(17) . .
C11 Mn1 C12 C13 -119.8(2) . .
C1 Mn1 C12 C11 147.75(17) . .
C3 Mn1 C12 C11 -30.0(2) . .
C2 Mn1 C12 C11 -120.39(16) . .
C13 Mn1 C12 C11 119.8(2) . .
C14 Mn1 C12 C11 81.59(16) . .
C15 Mn1 C12 C11 38.70(14) . .
C11 C12 C13 C14 0.1(3) . .
Mn1 C12 C13 C14 61.69(17) . .
C11 C12 C13 Mn1 -61.55(17) . .
C1 Mn1 C13 C12 -159.98(18) . .
C3 Mn1 C13 C12 84.5(4) . .
C2 Mn1 C13 C12 -65.40(18) . .
C14 Mn1 C13 C12 117.1(2) . .
C15 Mn1 C13 C12 79.53(16) . .
C11 Mn1 C13 C12 36.56(15) . .
C1 Mn1 C13 C14 82.92(18) . .
C3 Mn1 C13 C14 -32.6(4) . .
C2 Mn1 C13 C14 177.50(16) . .
C12 Mn1 C13 C14 -117.1(2) . .
C15 Mn1 C13 C14 -37.56(15) . .
C11 Mn1 C13 C14 -80.54(16) . .
C12 C13 C14 C15 0.2(3) . .
Mn1 C13 C14 C15 61.66(17) . .
C12 C13 C14 Mn1 -61.46(16) . .
C1 Mn1 C14 C15 141.86(19) . .
C3 Mn1 C14 C15 49.1(2) . .
C2 Mn1 C14 C15 -122.0(2) . .
C12 Mn1 C14 C15 -79.65(17) . .
C13 Mn1 C14 C15 -117.7(2) . .
C11 Mn1 C14 C15 -36.81(15) . .
C1 Mn1 C14 C13 -100.44(18) . .
C3 Mn1 C14 C13 166.84(15) . .
C2 Mn1 C14 C13 -4.3(3) . .
C12 Mn1 C14 C13 38.06(15) . .
C15 Mn1 C14 C13 117.7(2) . .
C11 Mn1 C14 C13 80.90(16) . .
C13 C14 C15 C11 -0.5(3) . .
Mn1 C14 C15 C11 60.56(16) . .
C13 C14 C15 Mn1 -61.01(17) . .
C12 C11 C15 C14 0.5(3) . .
B1 C11 C15 C14 175.8(2) . .
Mn1 C11 C15 C14 -60.07(17) . .
C12 C11 C15 Mn1 60.59(15) . .
B1 C11 C15 Mn1 -124.1(2) . .
C1 Mn1 C15 C14 -46.0(2) . .
C3 Mn1 C15 C14 -140.24(18) . .
C2 Mn1 C15 C14 121.4(2) . .
C12 Mn1 C15 C14 81.13(18) . .
C13 Mn1 C15 C14 37.97(17) . .
C11 Mn1 C15 C14 119.7(2) . .
C1 Mn1 C15 C11 -165.66(16) . .
C3 Mn1 C15 C11 100.08(16) . .
C2 Mn1 C15 C11 1.7(3) . .
C12 Mn1 C15 C11 -38.55(14) . .
C13 Mn1 C15 C11 -81.70(16) . .
C14 Mn1 C15 C11 -119.7(2) . .
N31 B1 N21 C25 16.3(3) . .
N41 B1 N21 C25 132.1(2) . .
C11 B1 N21 C25 -102.4(3) . .
N31 B1 N21 N22 179.07(19) . .
N41 B1 N21 N22 -65.2(3) . .
C11 B1 N21 N22 60.4(3) . .
C25 N21 N22 C23 -0.5(3) . .
B1 N21 N22 C23 -165.5(2) . .
C25 N21 N22 K1 -124.13(17) . 2_667
B1 N21 N22 K1 70.8(2) . 2_667
N21 N22 C23 C24 0.0(3) . .
K1 N22 C23 C24 130.3(2) 2_667 .
N22 C23 C24 C25 0.5(3) . .
N22 N21 C25 C24 0.8(3) . .
B1 N21 C25 C24 165.4(2) . .
C23 C24 C25 N21 -0.8(3) . .
N21 B1 N31 C35 -92.4(3) . .
N41 B1 N31 C35 147.0(2) . .
C11 B1 N31 C35 27.1(3) . .
N21 B1 N31 N32 73.9(3) . .
N41 B1 N31 N32 -46.8(3) . .
C11 B1 N31 N32 -166.6(2) . .
C35 N31 N32 C33 -0.5(3) . .
B1 N31 N32 C33 -169.2(2) . .
C35 N31 N32 K1 -178.81(16) . .
B1 N31 N32 K1 12.6(3) . .
O51 K1 N32 C33 -59.8(3) . .
N42 K1 N32 C33 119.8(2) 2_667 .
O51' K1 N32 C33 -48.0(3) . .
N22 K1 N32 C33 -141.7(3) 2_667 .
O1 K1 N32 C33 41.1(2) 1_545 .
O3 K1 N32 C33 28.3(3) 2_667 .
N41 K1 N32 C33 -164.9(3) . .
N42 K1 N32 C33 -174.1(2) . .
C45 K1 N32 C33 -136.7(3) . .
C43 K1 N32 C33 -155.1(2) . .
C44 K1 N32 C33 -133.9(2) . .
O51 K1 N32 N31 118.0(3) . .
N42 K1 N32 N31 -62.4(2) 2_667 .
O51' K1 N32 N31 129.8(3) . .
N22 K1 N32 N31 36.1(4) 2_667 .
O1 K1 N32 N31 -141.0(2) 1_545 .
O3 K1 N32 N31 -153.88(16) 2_667 .
N41 K1 N32 N31 12.94(16) . .
N42 K1 N32 N31 3.67(18) . .
C45 K1 N32 N31 41.13(17) . .
C43 K1 N32 N31 22.67(19) . .
C44 K1 N32 N31 43.91(18) . .
N31 N32 C33 C34 0.0(3) . .
K1 N32 C33 C34 178.14(19) . .
N32 C33 C34 C35 0.5(3) . .
N32 N31 C35 C34 0.8(3) . .
B1 N31 C35 C34 168.1(2) . .
C33 C34 C35 N31 -0.8(3) . .
N31 B1 N41 C45 -43.3(3) . .
N21 B1 N41 C45 -159.6(2) . .
C11 B1 N41 C45 75.3(3) . .
N31 B1 N41 N42 143.6(2) . .
N21 B1 N41 N42 27.3(3) . .
C11 B1 N41 N42 -97.8(2) . .
N31 B1 N41 K1 53.85(19) . .
N21 B1 N41 K1 -62.5(2) . .
C11 B1 N41 K1 172.41(14) . .
O51 K1 N41 C45 7.5(3) . .
N42 K1 N41 C45 -149.89(14) 2_667 .
O51' K1 N41 C45 19.8(3) . .
N22 K1 N41 C45 -82.99(14) 2_667 .
N32 K1 N41 C45 90.54(14) . .
O1 K1 N41 C45 118.64(15) 1_545 .
O3 K1 N41 C45 -145.1(3) 2_667 .
N42 K1 N41 C45 -111.61(19) . .
C43 K1 N41 C45 -73.88(15) . .
C44 K1 N41 C45 -35.54(14) . .
O51 K1 N41 N42 119.1(2) . .
N42 K1 N41 N42 -38.27(15) 2_667 .
O51' K1 N41 N42 131.4(3) . .
N22 K1 N41 N42 28.62(13) 2_667 .
N32 K1 N41 N42 -157.84(14) . .
O1 K1 N41 N42 -129.75(13) 1_545 .
O3 K1 N41 N42 -33.5(3) 2_667 .
C45 K1 N41 N42 111.61(19) . .
C43 K1 N41 N42 37.73(13) . .
C44 K1 N41 N42 76.07(14) . .
O51 K1 N41 B1 -118.1(3) . .
N42 K1 N41 B1 84.52(14) 2_667 .
O51' K1 N41 B1 -105.8(3) . .
N22 K1 N41 B1 151.42(14) 2_667 .
N32 K1 N41 B1 -35.05(14) . .
O1 K1 N41 B1 -6.95(17) 1_545 .
O3 K1 N41 B1 89.3(3) 2_667 .
N42 K1 N41 B1 122.8(2) . .
C45 K1 N41 B1 -125.6(2) . .
C43 K1 N41 B1 160.53(18) . .
C44 K1 N41 B1 -161.13(18) . .
C45 N41 N42 C43 0.5(3) . .
B1 N41 N42 C43 174.5(2) . .
K1 N41 N42 C43 -79.61(17) . .
C45 N41 N42 K1 178.90(19) . 2_667
B1 N41 N42 K1 -7.1(4) . 2_667
K1 N41 N42 K1 98.8(2) . 2_667
C45 N41 N42 K1 80.09(17) . .
B1 N41 N42 K1 -105.9(2) . .
O51 K1 N42 C43 39.0(3) . .
N42 K1 N42 C43 -112.42(16) 2_667 .
O51' K1 N42 C43 48.7(3) . .
N22 K1 N42 C43 -45.29(15) 2_667 .
N32 K1 N42 C43 126.34(15) . .
O1 K1 N42 C43 173.92(15) 1_545 .
O3 K1 N42 C43 -83.87(18) 2_667 .
N41 K1 N42 C43 107.7(2) . .
C45 K1 N42 C43 71.57(16) . .
C44 K1 N42 C43 34.71(15) . .
O51 K1 N42 N41 -68.7(3) . .
N42 K1 N42 N41 139.87(15) 2_667 .
O51' K1 N42 N41 -59.0(3) . .
N22 K1 N42 N41 -153.00(13) 2_667 .
N32 K1 N42 N41 18.63(12) . .
O1 K1 N42 N41 66.20(16) 1_545 .
O3 K1 N42 N41 168.41(12) 2_667 .
C45 K1 N42 N41 -36.15(12) . .
C43 K1 N42 N41 -107.7(2) . .
C44 K1 N42 N41 -73.00(14) . .
O51 K1 N42 K1 151.4(3) . 2_667
N42 K1 N42 K1 0.0 2_667 2_667
O51' K1 N42 K1 161.1(3) . 2_667
N22 K1 N42 K1 67.13(7) 2_667 2_667
N32 K1 N42 K1 -121.24(8) . 2_667
O1 K1 N42 K1 -73.67(11) 1_545 2_667
O3 K1 N42 K1 28.54(13) 2_667 2_667
N41 K1 N42 K1 -139.87(15) . 2_667
C45 K1 N42 K1 -176.02(12) . 2_667
C43 K1 N42 K1 112.41(16) . 2_667
C44 K1 N42 K1 147.13(12) . 2_667
N41 N42 C43 C44 -0.2(3) . .
K1 N42 C43 C44 -179.10(18) 2_667 .
K1 N42 C43 C44 -73.9(2) . .
N41 N42 C43 K1 73.68(15) . .
K1 N42 C43 K1 -105.24(11) 2_667 .
N41 N42 C43 K1 178.9(2) . 2_667
K1 N42 C43 K1 105.24(11) . 2_667
O51 K1 C43 N42 -144.8(3) . .
N42 K1 C43 N42 63.20(16) 2_667 .
O51' K1 C43 N42 -139.5(2) . .
N22 K1 C43 N42 131.18(16) 2_667 .
N32 K1 C43 N42 -52.65(15) . .
O1 K1 C43 N42 -11.3(3) 1_545 .
O3 K1 C43 N42 123.53(14) 2_667 .
N41 K1 C43 N42 -39.68(13) . .
C45 K1 C43 N42 -78.74(16) . .
C44 K1 C43 N42 -115.4(2) . .
O51 K1 C43 C44 -29.4(3) . .
N42 K1 C43 C44 178.63(16) 2_667 .
O51' K1 C43 C44 -24.1(2) . .
N22 K1 C43 C44 -113.39(16) 2_667 .
N32 K1 C43 C44 62.78(15) . .
O1 K1 C43 C44 104.2(2) 1_545 .
O3 K1 C43 C44 -121.04(15) 2_667 .
N41 K1 C43 C44 75.75(16) . .
N42 K1 C43 C44 115.4(2) . .
C45 K1 C43 C44 36.69(15) . .
O51 K1 C43 K1 171.1(2) . 2_667
N42 K1 C43 K1 19.14(6) 2_667 2_667
O51' K1 C43 K1 176.45(19) . 2_667
N22 K1 C43 K1 87.13(6) 2_667 2_667
N32 K1 C43 K1 -96.70(6) . 2_667
O1 K1 C43 K1 -55.3(2) 1_545 2_667
O3 K1 C43 K1 79.48(10) 2_667 2_667
N41 K1 C43 K1 -83.73(9) . 2_667
N42 K1 C43 K1 -44.05(13) . 2_667
C45 K1 C43 K1 -122.79(11) . 2_667
C44 K1 C43 K1 -159.49(17) . 2_667
N42 C43 C44 C45 -0.2(3) . .
K1 C43 C44 C45 -67.56(19) . .
K1 C43 C44 C45 -1.9(6) 2_667 .
N42 C43 C44 K1 67.38(19) . .
K1 C43 C44 K1 65.7(5) 2_667 .
O51 K1 C44 C45 -99.8(3) . .
N42 K1 C44 C45 109.24(16) 2_667 .
O51' K1 C44 C45 -92.3(3) . .
N22 K1 C44 C45 171.79(17) 2_667 .
N32 K1 C44 C45 -6.06(16) . .
O1 K1 C44 C45 -15.8(3) 1_545 .
O3 K1 C44 C45 -162.91(14) 2_667 .
N41 K1 C44 C45 36.65(14) . .
N42 K1 C44 C45 76.13(17) . .
C43 K1 C44 C45 110.7(2) . .
O51 K1 C44 C43 149.5(3) . .
N42 K1 C44 C43 -1.43(16) 2_667 .
O51' K1 C44 C43 157.0(2) . .
N22 K1 C44 C43 61.12(15) 2_667 .
N32 K1 C44 C43 -116.73(16) . .
O1 K1 C44 C43 -126.47(19) 1_545 .
O3 K1 C44 C43 86.42(18) 2_667 .
N41 K1 C44 C43 -74.02(16) . .
N42 K1 C44 C43 -34.54(14) . .
C45 K1 C44 C43 -110.7(2) . .
N42 N41 C45 C44 -0.6(3) . .
B1 N41 C45 C44 -174.5(2) . .
K1 N41 C45 C44 75.7(2) . .
N42 N41 C45 K1 -76.32(16) . .
B1 N41 C45 K1 109.8(2) . .
C43 C44 C45 N41 0.5(3) . .
K1 C44 C45 N41 -67.54(18) . .
C43 C44 C45 K1 68.01(19) . .
O51 K1 C45 N41 -172.6(3) . .
N42 K1 C45 N41 33.17(15) 2_667 .
O51' K1 C45 N41 -161.4(3) . .
N22 K1 C45 N41 104.21(13) 2_667 .
N32 K1 C45 N41 -74.38(14) . .
O1 K1 C45 N41 -76.98(16) 1_545 .
O3 K1 C45 N41 153.23(19) 2_667 .
N42 K1 C45 N41 37.34(12) . .
C43 K1 C45 N41 75.17(15) . .
C44 K1 C45 N41 112.6(2) . .
O51 K1 C45 C44 74.8(3) . .
N42 K1 C45 C44 -79.41(17) 2_667 .
O51' K1 C45 C44 86.0(3) . .
N22 K1 C45 C44 -8.37(17) 2_667 .
N32 K1 C45 C44 173.04(18) . .
O1 K1 C45 C44 170.44(16) 1_545 .
O3 K1 C45 C44 40.6(3) 2_667 .
N41 K1 C45 C44 -112.6(2) . .
N42 K1 C45 C44 -75.24(17) . .
C43 K1 C45 C44 -37.41(16) . .
N42 K1 O51 C55 -51.5(9) 2_667 .
O51' K1 O51 C55 64.9(14) . .
N22 K1 O51 C55 -67.8(6) 2_667 .
N32 K1 O51 C55 127.8(6) . .
O1 K1 O51 C55 59.1(7) 1_545 .
O3 K1 O51 C55 -1.9(6) 2_667 .
N41 K1 O51 C55 -176.3(6) . .
N42 K1 O51 C55 -152.6(6) . .
C45 K1 O51 C55 -173.2(7) . .
C43 K1 O51 C55 -137.8(6) . .
C44 K1 O51 C55 -149.7(7) . .
N42 K1 O51 C52 -179.1(5) 2_667 .
O51' K1 O51 C52 -62.6(17) . .
N22 K1 O51 C52 164.6(8) 2_667 .
N32 K1 O51 C52 0.2(8) . .
O1 K1 O51 C52 -68.4(8) 1_545 .
O3 K1 O51 C52 -129.5(8) 2_667 .
N41 K1 O51 C52 56.1(8) . .
N42 K1 O51 C52 79.8(8) . .
C45 K1 O51 C52 59.2(7) . .
C43 K1 O51 C52 94.6(8) . .
C44 K1 O51 C52 82.7(8) . .
C55 O51 C52 C53 42.6(10) . .
K1 O51 C52 C53 -178.9(4) . .
O51 K1 O51' C55 -74.5(16) . .
N42 K1 O51' C55 15.4(14) 2_667 .
N22 K1 O51' C55 -27.1(9) 2_667 .
N32 K1 O51' C55 168.6(9) . .
O1 K1 O51' C55 99.8(9) 1_545 .
O3 K1 O51' C55 37.6(8) 2_667 .
N41 K1 O51' C55 -139.2(8) . .
N42 K1 O51' C55 -116.8(8) . .
C45 K1 O51' C55 -131.3(9) . .
C43 K1 O51' C55 -98.3(8) . .
C44 K1 O51' C55 -107.8(9) . .
O51 K1 O51' C52' 44.9(16) . .
N42 K1 O51' C52' 134.8(5) 2_667 .
N22 K1 O51' C52' 92.2(7) 2_667 .
N32 K1 O51' C52' -72.0(7) . .
O1 K1 O51' C52' -140.8(8) 1_545 .
O3 K1 O51' C52' 156.9(8) 2_667 .
N41 K1 O51' C52' -19.9(8) . .
N42 K1 O51' C52' 2.6(9) . .
C45 K1 O51' C52' -11.9(7) . .
C43 K1 O51' C52' 21.1(8) . .
C44 K1 O51' C52' 11.5(7) . .
C55 O51' C52' C53 -52.3(10) . .
K1 O51' C52' C53 174.7(4) . .
O51' C52' C53 C54 49.5(8) . .
O51' C52' C53 C52 -55.0(8) . .
O51 C52 C53 C52' 55.9(8) . .
O51 C52 C53 C54 -29.0(10) . .
C52' C53 C54 C55 -33.1(7) . .
C52 C53 C54 C55 4.4(8) . .
C52' O51' C55 O51 -56.8(16) . .
K1 O51' C55 O51 68.8(16) . .
C52' O51' C55 C54 32.3(10) . .
K1 O51' C55 C54 157.9(6) . .
C52 O51 C55 O51' 57.1(16) . .
K1 O51 C55 O51' -76.7(16) . .
C52 O51 C55 C54 -41.5(9) . .
K1 O51 C55 C54 -175.3(5) . .
C53 C54 C55 O51' -2.7(8) . .
C53 C54 C55 O51 23.8(7) . .
