#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/10/4331042.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_4331042
loop_
_publ_author_name
'Mark Irwin'
'Laurence R. Doyle'
'Tobias Krämer'
'Radovan Herchel'
'John E. McGrady'
'Jose M. Goicoechea'
_publ_contact_author
;
 Dr. J. M. Goicoechea           
 Chemistry Research Laboratory
 University of Oxford
 Mansfield Road
 Oxford
 OX1 3TA
 UK
;
_publ_contact_author_email       jose.goicoechea@chem.ox.ac.uk
_publ_contact_author_fax         '+44 1865 272690'
_publ_contact_author_phone       '+44 1865 275961'
_publ_section_title
;
 A Homologous Series of First-Row Transition-Metal Complexes of
 2,2'-Bipyridine and their Ligand Radical Derivatives: Trends in
 Structure, Magnetism, and Bonding
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12301
_journal_page_last               12312
_journal_paper_doi               10.1021/ic301587f
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C20 H40 K O8, C28 H30 Mn N2'
_chemical_formula_sum            'C48 H70 K Mn N2 O8'
_chemical_formula_weight         897.10
_chemical_name_systematic
; 
[K(18-crown-6)(THF)2][Mn(2,2'bipy)(C9H11)2]
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.0840(2)
_cell_length_b                   32.1910(4)
_cell_length_c                   23.1510(3)
_cell_measurement_reflns_used    4379
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.4064
_cell_measurement_theta_min      2.5276
_cell_volume                     9750.9(2)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Double Si-111 crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10294
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_T_max  0.9919
_exptl_absorpt_correction_T_min  0.9527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       plate
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4039
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0432
_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)+(0.0621P)²+3.5375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                3540
_reflns_number_total             4039
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic301587f_si_002_5.cif
_cod_data_source_block           2-(a)
_cod_original_sg_symbol_Hall     'P 2c -2n'
_cod_database_code               4331042
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+3/4, -y+5/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+5/4, -y+3/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+5/4, -y+5/4, z+1/4'
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
Mn1 Mn 0.0000 0.0000 0.00378(2) 0.04480(17) Uani 1 2 d S . .
N1 N 0.00290(17) 0.04132(7) -0.06865(11) 0.0458(6) Uani 1 1 d . . .
C1 C 0.0004(2) 0.08285(10) -0.06812(15) 0.0554(8) Uani 1 1 d . . .
H1 H 0.0015 0.0962 -0.0315 0.067 Uiso 1 1 calc R . .
C2 C -0.0036(3) 0.10771(11) -0.11633(16) 0.0626(9) Uani 1 1 d . . .
H2 H -0.0057 0.1371 -0.1131 0.075 Uiso 1 1 calc R . .
C3 C -0.0046(3) 0.08820(12) -0.17016(16) 0.0612(9) Uani 1 1 d . . .
H3 H -0.0064 0.1043 -0.2046 0.073 Uiso 1 1 calc R . .
C4 C -0.0030(2) 0.04635(11) -0.17293(14) 0.0533(8) Uani 1 1 d . . .
H4 H -0.0043 0.0330 -0.2095 0.064 Uiso 1 1 calc R . .
C5 C 0.0007(2) 0.02209(9) -0.12197(13) 0.0447(6) Uani 1 1 d . . .
C11 C -0.1296(3) 0.00899(9) 0.05954(14) 0.0507(7) Uani 1 1 d . . .
C12 C -0.1326(2) 0.04243(10) 0.09924(12) 0.0524(7) Uani 1 1 d . . .
C13 C -0.2051(3) 0.04465(12) 0.14346(14) 0.0613(8) Uani 1 1 d . . .
H13 H -0.2042 0.0676 0.1693 0.074 Uiso 1 1 calc R . .
C14 C -0.2773(3) 0.01435(14) 0.15002(17) 0.0683(10) Uani 1 1 d . . .
C15 C -0.2779(3) -0.01821(13) 0.11137(16) 0.0637(9) Uani 1 1 d . . .
H15 H -0.3274 -0.0396 0.1157 0.076 Uiso 1 1 calc R . .
C16 C -0.2084(3) -0.02061(11) 0.06628(14) 0.0561(8) Uani 1 1 d . . .
C17 C -0.0565(3) 0.07719(10) 0.09439(15) 0.0624(8) Uani 1 1 d . . .
H17A H -0.0112 0.0718 0.0627 0.075 Uiso 0.50 1 d PR . .
H17B H -0.0178 0.0791 0.1295 0.075 Uiso 0.50 1 d PR . .
H17C H -0.0920 0.1029 0.0879 0.075 Uiso 0.50 1 d PR . .
H17D H -0.0695 0.0974 0.1240 0.075 Uiso 0.50 1 d PR . .
H17E H -0.0628 0.0901 0.0572 0.075 Uiso 0.50 1 d PR . .
H17F H 0.0114 0.0663 0.0988 0.075 Uiso 0.50 1 d PR . .
C18 C -0.3552(3) 0.01588(19) 0.19866(19) 0.0933(15) Uani 1 1 d . . .
H18A H -0.3986 -0.0081 0.1966 0.112 Uiso 0.50 1 d PR . .
H18B H -0.3960 0.0405 0.1950 0.112 Uiso 0.50 1 d PR . .
H18C H -0.3204 0.0162 0.2352 0.112 Uiso 0.50 1 d PR . .
H18D H -0.3447 0.0405 0.2212 0.112 Uiso 0.50 1 d PR . .
H18E H -0.3473 -0.0081 0.2228 0.112 Uiso 0.50 1 d PR . .
H18F H -0.4229 0.0162 0.1826 0.112 Uiso 0.50 1 d PR . .
C19 C -0.2171(3) -0.05565(11) 0.02373(18) 0.0682(10) Uani 1 1 d . . .
H19A H -0.1641 -0.0532 -0.0047 0.082 Uiso 0.50 1 d PR . .
H19B H -0.2826 -0.0545 0.0051 0.082 Uiso 0.50 1 d PR . .
H19C H -0.2103 -0.0817 0.0436 0.082 Uiso 0.50 1 d PR . .
H19D H -0.2739 -0.0730 0.0341 0.082 Uiso 0.50 1 d PR . .
H19E H -0.1554 -0.0717 0.0242 0.082 Uiso 0.50 1 d PR . .
H19F H -0.2278 -0.0445 -0.0143 0.082 Uiso 0.50 1 d PR . .
K1 K 0.0000 0.0000 0.36956(4) 0.0564(3) Uani 1 2 d S . .
O11 O 0.09554(19) 0.02089(7) 0.26603(10) 0.0632(6) Uani 1 1 d . A .
O12 O 0.16552(18) 0.05653(8) 0.36960(12) 0.0719(7) Uani 1 1 d . A .
O13 O 0.0954(2) 0.02081(10) 0.47188(12) 0.0816(8) Uani 1 1 d . A .
C101 C 0.0281(3) 0.02000(12) 0.21773(16) 0.0709(10) Uani 1 1 d . . .
H10I H 0.0676 0.0229 0.1815 0.085 Uiso 1 1 calc R A .
H10J H -0.0208 0.0434 0.2202 0.085 Uiso 1 1 calc R . .
C102 C 0.1538(3) 0.05797(12) 0.2677(2) 0.0759(11) Uani 1 1 d . . .
H10A H 0.1077 0.0822 0.2710 0.091 Uiso 1 1 calc R A .
H10B H 0.1938 0.0608 0.2316 0.091 Uiso 1 1 calc R . .
C103 C 0.2240(3) 0.05651(14) 0.3182(2) 0.0809(12) Uani 1 1 d . A .
H10G H 0.2665 0.0311 0.3164 0.097 Uiso 1 1 calc R . .
H10H H 0.2700 0.0809 0.3176 0.097 Uiso 1 1 calc R . .
C104 C 0.2275(3) 0.05316(15) 0.4197(2) 0.0900(14) Uani 1 1 d . . .
H10C H 0.2784 0.0759 0.4204 0.108 Uiso 1 1 calc R A .
H10D H 0.2648 0.0264 0.4193 0.108 Uiso 1 1 calc R . .
C105 C 0.1616(4) 0.05557(16) 0.4715(2) 0.0947(16) Uani 1 1 d . A .
H10E H 0.2042 0.0556 0.5068 0.114 Uiso 1 1 calc R . .
H10F H 0.1212 0.0816 0.4707 0.114 Uiso 1 1 calc R . .
C106 C 0.0289(4) 0.02021(17) 0.52031(18) 0.0967(17) Uani 1 1 d . . .
H10K H -0.0196 0.0438 0.5181 0.116 Uiso 1 1 calc R A .
H10L H 0.0689 0.0229 0.5564 0.116 Uiso 1 1 calc R . .
O1S O -0.1324(8) 0.0641(3) 0.3771(4) 0.075(3) Uani 0.58(4) 1 d P A 1
C1S C -0.2206(9) 0.0674(5) 0.3435(7) 0.110(6) Uani 0.58(4) 1 d PU A 1
H1S1 H -0.2814 0.0602 0.3669 0.132 Uiso 0.58(4) 1 calc PR A 1
H1S2 H -0.2168 0.0479 0.3104 0.132 Uiso 0.58(4) 1 calc PR A 1
C4S C -0.1107(12) 0.1032(5) 0.3974(5) 0.101(5) Uani 0.58(4) 1 d P A 1
H4S1 H -0.0409 0.1115 0.3858 0.121 Uiso 0.58(4) 1 calc PR A 1
H4S2 H -0.1148 0.1036 0.4401 0.121 Uiso 0.58(4) 1 calc PR A 1
O1T O -0.103(2) 0.0706(9) 0.350(2) 0.162(12) Uani 0.42(4) 1 d PD A 2
C1T C -0.2103(17) 0.0675(4) 0.3358(11) 0.133(12) Uani 0.42(4) 1 d PDU A 2
H1T1 H -0.2219 0.0493 0.3020 0.160 Uiso 0.42(4) 1 calc PR A 2
H1T2 H -0.2520 0.0577 0.3688 0.160 Uiso 0.42(4) 1 calc PR A 2
C4T C -0.090(2) 0.1075(6) 0.3833(19) 0.173(14) Uani 0.42(4) 1 d PD A 2
H4T1 H -0.0292 0.1233 0.3696 0.207 Uiso 0.42(4) 1 calc PR A 2
H4T2 H -0.0809 0.1011 0.4248 0.207 Uiso 0.42(4) 1 calc PR A 2
C2S C -0.2284(5) 0.1092(2) 0.3231(3) 0.122(2) Uani 1 1 d D . .
H2S1 H -0.3002 0.1173 0.3158 0.147 Uiso 1 1 calc R A 1
H2S2 H -0.1874 0.1136 0.2877 0.147 Uiso 1 1 calc R A 1
C3S C -0.1853(6) 0.13120(19) 0.3730(4) 0.144(3) Uani 1 1 d D A .
H3S1 H -0.1524 0.1574 0.3607 0.173 Uiso 1 1 calc R B 1
H3S2 H -0.2393 0.1377 0.4015 0.173 Uiso 1 1 calc R B 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Mn1 N1 76.86(13) . 2
N1 Mn1 C11 122.66(11) . 2
N1 Mn1 C11 113.60(10) 2 2
N1 Mn1 C11 113.60(10) . .
N1 Mn1 C11 122.66(11) 2 .
C11 Mn1 C11 106.25(17) 2 .
C1 N1 C5 117.1(3) . .
C1 N1 Mn1 127.8(2) . .
C5 N1 Mn1 114.91(19) . .
N1 C1 C2 125.1(3) . .
N1 C1 H1 117.4 . .
C2 C1 H1 117.4 . .
C1 C2 C3 117.6(3) . .
C1 C2 H2 121.2 . .
C3 C2 H2 121.2 . .
C4 C3 C2 119.5(3) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C3 C4 C5 120.8(3) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
N1 C5 C4 119.9(3) . .
N1 C5 C5 116.64(16) . 2
C4 C5 C5 123.45(19) . 2
C16 C11 C12 114.9(3) . .
C16 C11 Mn1 123.4(2) . .
C12 C11 Mn1 120.9(2) . .
C13 C12 C11 122.2(3) . .
C13 C12 C17 117.8(3) . .
C11 C12 C17 120.0(3) . .
C14 C13 C12 120.9(3) . .
C14 C13 H13 119.5 . .
C12 C13 H13 119.5 . .
C13 C14 C15 118.4(3) . .
C13 C14 C18 121.5(4) . .
C15 C14 C18 120.1(4) . .
C14 C15 C16 121.8(4) . .
C14 C15 H15 119.1 . .
C16 C15 H15 119.1 . .
C15 C16 C11 121.6(3) . .
C15 C16 C19 119.0(3) . .
C11 C16 C19 119.4(3) . .
C12 C17 H17A 109.5 . .
C12 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C12 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C12 C17 H17D 109.5 . .
H17A C17 H17D 141.1 . .
H17B C17 H17D 56.2 . .
H17C C17 H17D 56.3 . .
C12 C17 H17E 109.4 . .
H17A C17 H17E 56.2 . .
H17B C17 H17E 141.1 . .
H17C C17 H17E 56.3 . .
H17D C17 H17E 109.5 . .
C12 C17 H17F 109.5 . .
H17A C17 H17F 56.3 . .
H17B C17 H17F 56.3 . .
H17C C17 H17F 141.1 . .
H17D C17 H17F 109.5 . .
H17E C17 H17F 109.5 . .
C14 C18 H18A 109.5 . .
C14 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C14 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C14 C18 H18D 109.5 . .
H18A C18 H18D 141.1 . .
H18B C18 H18D 56.3 . .
H18C C18 H18D 56.2 . .
C14 C18 H18E 109.5 . .
H18A C18 H18E 56.3 . .
H18B C18 H18E 141.1 . .
H18C C18 H18E 56.2 . .
H18D C18 H18E 109.5 . .
C14 C18 H18F 109.5 . .
H18A C18 H18F 56.3 . .
H18B C18 H18F 56.2 . .
H18C C18 H18F 141.1 . .
H18D C18 H18F 109.5 . .
H18E C18 H18F 109.5 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C16 C19 H19D 109.5 . .
H19A C19 H19D 141.0 . .
H19B C19 H19D 56.2 . .
H19C C19 H19D 56.3 . .
C16 C19 H19E 109.5 . .
H19A C19 H19E 56.3 . .
H19B C19 H19E 141.1 . .
H19C C19 H19E 56.2 . .
H19D C19 H19E 109.5 . .
C16 C19 H19F 109.4 . .
H19A C19 H19F 56.2 . .
H19B C19 H19F 56.3 . .
H19C C19 H19F 141.0 . .
H19D C19 H19F 109.5 . .
H19E C19 H19F 109.5 . .
O1T K1 O1T 161(2) 2 .
O1T K1 O1S 16.1(11) 2 2
O1T K1 O1S 169.1(11) . 2
O1T K1 O1S 169.1(11) 2 .
O1T K1 O1S 16.1(11) . .
O1S K1 O1S 172.6(4) 2 .
O1T K1 O13 99.4(6) 2 2
O1T K1 O13 96.9(12) . 2
O1S K1 O13 92.8(2) 2 2
O1S K1 O13 80.8(2) . 2
O1T K1 O13 96.9(12) 2 .
O1T K1 O13 99.4(6) . .
O1S K1 O13 80.8(2) 2 .
O1S K1 O13 92.8(2) . .
O13 K1 O13 61.78(15) 2 .
O1T K1 O11 83.1(12) 2 2
O1T K1 O11 80.6(6) . 2
O1S K1 O11 99.1(2) 2 2
O1S K1 O11 87.3(2) . 2
O13 K1 O11 118.47(9) 2 2
O13 K1 O11 179.75(11) . 2
O1T K1 O11 80.6(6) 2 .
O1T K1 O11 83.1(12) . .
O1S K1 O11 87.3(2) 2 .
O1S K1 O11 99.1(2) . .
O13 K1 O11 179.75(10) 2 .
O13 K1 O11 118.47(9) . .
O11 K1 O11 61.27(11) 2 .
O1T K1 O12 80.8(7) 2 2
O1T K1 O12 99.2(7) . 2
O1S K1 O12 90.0(2) 2 2
O1S K1 O12 90.0(2) . 2
O13 K1 O12 59.82(10) 2 2
O13 K1 O12 120.15(10) . 2
O11 K1 O12 60.09(8) 2 2
O11 K1 O12 119.95(8) . 2
O1T K1 O12 99.2(7) 2 .
O1T K1 O12 80.8(7) . .
O1S K1 O12 90.0(2) 2 .
O1S K1 O12 90.0(2) . .
O13 K1 O12 120.15(10) 2 .
O13 K1 O12 59.82(10) . .
O11 K1 O12 119.95(8) 2 .
O11 K1 O12 60.09(8) . .
O12 K1 O12 179.96(15) 2 .
C102 O11 C101 111.8(3) . .
C102 O11 K1 114.9(2) . .
C101 O11 K1 113.1(2) . .
C103 O12 C104 112.2(3) . .
C103 O12 K1 114.4(2) . .
C104 O12 K1 112.9(3) . .
C105 O13 C106 113.0(4) . .
C105 O13 K1 117.6(3) . .
C106 O13 K1 113.4(3) . .
O11 C101 C101 109.0(3) . 2
O11 C101 H10I 109.9 . .
C101 C101 H10I 109.9 2 .
O11 C101 H10J 109.9 . .
C101 C101 H10J 109.9 2 .
H10I C101 H10J 108.3 . .
O11 C102 C103 109.1(3) . .
O11 C102 H10A 109.9 . .
C103 C102 H10A 109.9 . .
O11 C102 H10B 109.9 . .
C103 C102 H10B 109.9 . .
H10A C102 H10B 108.3 . .
O12 C103 C102 109.1(3) . .
O12 C103 H10G 109.9 . .
C102 C103 H10G 109.9 . .
O12 C103 H10H 109.9 . .
C102 C103 H10H 109.9 . .
H10G C103 H10H 108.3 . .
O12 C104 C105 109.0(3) . .
O12 C104 H10C 109.9 . .
C105 C104 H10C 109.9 . .
O12 C104 H10D 109.9 . .
C105 C104 H10D 109.9 . .
H10C C104 H10D 108.3 . .
O13 C105 C104 108.7(3) . .
O13 C105 H10E 110.0 . .
C104 C105 H10E 110.0 . .
O13 C105 H10F 110.0 . .
C104 C105 H10F 110.0 . .
H10E C105 H10F 108.3 . .
O13 C106 C106 108.7(3) . 2
O13 C106 H10K 110.0 . .
C106 C106 H10K 110.0 2 .
O13 C106 H10L 110.0 . .
C106 C106 H10L 110.0 2 .
H10K C106 H10L 108.3 . .
C4S O1S C1S 107.1(11) . .
C4S O1S K1 126.1(8) . .
C1S O1S K1 123.5(9) . .
O1S C1S C2S 108.3(9) . .
O1S C1S H1S1 110.0 . .
C2S C1S H1S1 110.0 . .
O1S C1S H1S2 110.0 . .
C2S C1S H1S2 110.0 . .
H1S1 C1S H1S2 108.4 . .
O1S C4S C3S 107.3(9) . .
O1S C4S H4S1 110.3 . .
C3S C4S H4S1 110.3 . .
O1S C4S H4S2 110.3 . .
C3S C4S H4S2 110.3 . .
H4S1 C4S H4S2 108.5 . .
C4T O1T C1T 107.8(14) . .
C4T O1T K1 123.8(15) . .
C1T O1T K1 118.0(16) . .
C2S C1T O1T 98.5(15) . .
C2S C1T H1T1 112.1 . .
O1T C1T H1T1 112.1 . .
C2S C1T H1T2 112.1 . .
O1T C1T H1T2 112.1 . .
H1T1 C1T H1T2 109.7 . .
O1T C4T C3S 103.7(13) . .
O1T C4T H4T1 111.0 . .
C3S C4T H4T1 111.0 . .
O1T C4T H4T2 111.0 . .
C3S C4T H4T2 111.0 . .
H4T1 C4T H4T2 109.0 . .
C1T C2S C3S 103.5(9) . .
C1S C2S C3S 99.6(8) . .
C1T C2S H2S1 116.8 . .
C1S C2S H2S1 111.8 . .
C3S C2S H2S1 111.8 . .
C1T C2S H2S2 102.9 . .
C1S C2S H2S2 111.8 . .
C3S C2S H2S2 111.8 . .
H2S1 C2S H2S2 109.6 . .
C4S C3S C2S 105.4(7) . .
C2S C3S C4T 101.7(10) . .
C4S C3S H3S1 110.7 . .
C2S C3S H3S1 110.7 . .
C4T C3S H3S1 96.7 . .
C4S C3S H3S2 110.7 . .
C2S C3S H3S2 110.7 . .
C4T C3S H3S2 127.1 . .
H3S1 C3S H3S2 108.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N1 2.141(2) .
Mn1 N1 2.141(2) 2
Mn1 C11 2.151(3) 2
Mn1 C11 2.151(3) .
N1 C1 1.337(4) .
N1 C5 1.381(4) .
C1 C2 1.374(5) .
C1 H1 0.9500 .
C2 C3 1.396(5) .
C2 H2 0.9500 .
C3 C4 1.349(5) .
C3 H3 0.9500 .
C4 C5 1.416(4) .
C4 H4 0.9500 .
C5 C5 1.422(6) 2
C11 C16 1.412(5) .
C11 C12 1.416(5) .
C12 C13 1.397(5) .
C12 C17 1.501(5) .
C13 C14 1.366(6) .
C13 H13 0.9500 .
C14 C15 1.378(6) .
C14 C18 1.520(5) .
C15 C16 1.387(5) .
C15 H15 0.9500 .
C16 C19 1.502(5) .
C17 H17A 0.9601 .
C17 H17B 0.9601 .
C17 H17C 0.9600 .
C17 H17D 0.9600 .
C17 H17E 0.9600 .
C17 H17F 0.9601 .
C18 H18A 0.9599 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C18 H18D 0.9602 .
C18 H18E 0.9598 .
C18 H18F 0.9601 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9601 .
C19 H19D 0.9600 .
C19 H19E 0.9601 .
C19 H19F 0.9601 .
K1 O1T 2.68(2) 2
K1 O1T 2.68(2) .
K1 O1S 2.701(10) 2
K1 O1S 2.701(10) .
K1 O13 2.760(3) 2
K1 O13 2.760(3) .
K1 O11 2.786(2) 2
K1 O11 2.786(2) .
K1 O12 2.829(2) 2
K1 O12 2.829(2) .
O11 C102 1.416(5) .
O11 C101 1.425(5) .
O12 C103 1.414(5) .
O12 C104 1.420(5) .
O13 C105 1.415(6) .
O13 C106 1.420(6) .
C101 C101 1.483(9) 2
C101 H10I 0.9900 .
C101 H10J 0.9900 .
C102 C103 1.487(7) .
C102 H10A 0.9900 .
C102 H10B 0.9900 .
C103 H10G 0.9900 .
C103 H10H 0.9900 .
C104 C105 1.479(7) .
C104 H10C 0.9900 .
C104 H10D 0.9900 .
C105 H10E 0.9900 .
C105 H10F 0.9900 .
C106 C106 1.505(12) 2
C106 H10K 0.9900 .
C106 H10L 0.9900 .
O1S C4S 1.371(16) .
O1S C1S 1.395(15) .
C1S C2S 1.429(15) .
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
C4S C3S 1.444(15) .
C4S H4S1 0.9900 .
C4S H4S2 0.9900 .
O1T C4T 1.423(16) .
O1T C1T 1.444(17) .
C1T C2S 1.393(15) .
C1T H1T1 0.9900 .
C1T H1T2 0.9900 .
C4T C3S 1.485(15) .
C4T H4T1 0.9900 .
C4T H4T2 0.9900 .
C2S C3S 1.468(9) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
C3S H3S1 0.9900 .
C3S H3S2 0.9900 .
