# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1874628'
loop_
_audit_author_name
_audit_author_address
'Konrad Seppelt'
;Freie Universit?t Berlin
Germany
;
_audit_update_record             
;
2018-10-22 deposited with the CCDC.	2019-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
Bis(tetrahydrofuran)potassium_bis(pentamethylcyclopentadienylmanganese(I)
_chemical_name_common            
Bis(tetrahydrofuran)potassium_bis(pentamethylcyclopentadienylmanganese(I)
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H46 K Mn O2'
_chemical_formula_sum            'C28 H46 K Mn O2'
_chemical_formula_weight         508.69

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'
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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   17.051(4)
_cell_length_b                   9.380(2)
_cell_length_c                   34.534(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5523(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    1652
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      17.8

_exptl_crystal_description       pyramid
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .15
_exptl_absorpt_coefficient_mu    0.650
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8144
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2014/5 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41006
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.461
_diffrn_reflns_theta_max         30.626
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             12605
_reflns_number_gt                9949
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.969
_reflns_Friedel_fraction_max     0.917
_reflns_Friedel_fraction_full    0.985

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0621P)²+3.7946P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.53(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12605
_refine_ls_number_parameters     598
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1270
_refine_ls_wR_factor_gt          0.1155
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn -0.29742(3) 0.51329(5) 0.24866(2) 0.01679(13) Uani 1 1 d . . . . .
C1 C -0.1855(2) 0.4952(5) 0.22582(16) 0.0229(10) Uani 1 1 d . . . . .
C2 C -0.1840(3) 0.4787(5) 0.26714(15) 0.0229(10) Uani 1 1 d . . . . .
C3 C -0.2139(2) 0.6064(6) 0.28449(16) 0.0288(11) Uani 1 1 d . . . . .
C4 C -0.2346(2) 0.7023(4) 0.25371(18) 0.0272(10) Uani 1 1 d . . . . .
C5 C -0.2174(2) 0.6336(5) 0.21726(15) 0.0234(10) Uani 1 1 d . . . . .
C6 C -0.3941(2) 0.4780(5) 0.21356(14) 0.0206(9) Uani 1 1 d . . . . .
C7 C -0.41556(19) 0.5633(4) 0.24616(16) 0.0206(8) Uani 1 1 d . . . . .
C8 C -0.3984(2) 0.4837(5) 0.28088(15) 0.0212(9) Uani 1 1 d . . . . .
C9 C -0.3637(3) 0.3452(5) 0.22784(15) 0.0233(10) Uani 1 1 d . . . . .
C10 C -0.3665(2) 0.3482(5) 0.26911(15) 0.0235(10) Uani 1 1 d . . . . .
C11 C -0.1555(3) 0.3928(6) 0.19599(18) 0.0402(14) Uani 1 1 d . . . . .
H11A H -0.1865 0.4007 0.1729 0.060 Uiso 1 1 calc R U . . .
H11B H -0.1589 0.2973 0.2058 0.060 Uiso 1 1 calc R U . . .
H11C H -0.1018 0.4147 0.1901 0.060 Uiso 1 1 calc R U . . .
C12 C -0.1514(3) 0.3525(7) 0.28920(19) 0.0456(17) Uani 1 1 d . . . . .
H12A H -0.0971 0.3690 0.2950 0.068 Uiso 1 1 calc R U . . .
H12B H -0.1563 0.2680 0.2737 0.068 Uiso 1 1 calc R U . . .
H12C H -0.1802 0.3405 0.3129 0.068 Uiso 1 1 calc R U . . .
C13 C -0.2193(3) 0.6374(8) 0.32715(17) 0.0524(18) Uani 1 1 d . . . . .
H13A H -0.2286 0.5502 0.3410 0.079 Uiso 1 1 calc R U . . .
H13B H -0.2618 0.7024 0.3318 0.079 Uiso 1 1 calc R U . . .
H13C H -0.1711 0.6793 0.3359 0.079 Uiso 1 1 calc R U . . .
C14 C -0.2637(3) 0.8530(5) 0.2581(2) 0.0498(17) Uani 1 1 d . . . . .
H14A H -0.2199 0.9174 0.2579 0.075 Uiso 1 1 calc R U . . .
H14B H -0.2915 0.8622 0.2821 0.075 Uiso 1 1 calc R U . . .
H14C H -0.2981 0.8757 0.2370 0.075 Uiso 1 1 calc R U . . .
C15 C -0.2270(3) 0.6987(6) 0.17820(17) 0.0392(14) Uani 1 1 d . . . . .
H15A H -0.2721 0.7599 0.1782 0.059 Uiso 1 1 calc R U . . .
H15B H -0.2339 0.6248 0.1593 0.059 Uiso 1 1 calc R U . . .
H15C H -0.1811 0.7535 0.1720 0.059 Uiso 1 1 calc R U . . .
C16 C -0.4062(3) 0.5183(6) 0.17152(15) 0.0309(11) Uani 1 1 d . . . . .
H16A H -0.3685 0.4694 0.1557 0.046 Uiso 1 1 calc R U . . .
H16B H -0.3997 0.6194 0.1685 0.046 Uiso 1 1 calc R U . . .
H16C H -0.4582 0.4918 0.1636 0.046 Uiso 1 1 calc R U . . .
C17 C -0.4511(2) 0.7096(4) 0.24433(17) 0.0301(11) Uani 1 1 d . . . . .
H17A H -0.5069 0.7017 0.2416 0.045 Uiso 1 1 calc R U . . .
H17B H -0.4299 0.7602 0.2225 0.045 Uiso 1 1 calc R U . . .
H17C H -0.4391 0.7605 0.2677 0.045 Uiso 1 1 calc R U . . .
C18 C -0.4161(3) 0.5272(6) 0.32160(16) 0.0321(11) Uani 1 1 d . . . . .
H18A H -0.4100 0.6286 0.3241 0.048 Uiso 1 1 calc R U . . .
H18B H -0.3807 0.4799 0.3390 0.048 Uiso 1 1 calc R U . . .
H18C H -0.4691 0.5012 0.3279 0.048 Uiso 1 1 calc R U . . .
C19 C -0.3434(3) 0.2266(6) 0.29537(17) 0.0358(13) Uani 1 1 d . . . . .
H19A H -0.3867 0.1621 0.2980 0.054 Uiso 1 1 calc R U . . .
H19B H -0.3293 0.2635 0.3204 0.054 Uiso 1 1 calc R U . . .
H19C H -0.2994 0.1771 0.2844 0.054 Uiso 1 1 calc R U . . .
C20 C -0.3363(3) 0.2196(5) 0.20405(17) 0.0339(12) Uani 1 1 d . . . . .
H20A H -0.3774 0.1498 0.2027 0.051 Uiso 1 1 calc R U . . .
H20B H -0.2909 0.1780 0.2160 0.051 Uiso 1 1 calc R U . . .
H20C H -0.3232 0.2511 0.1784 0.051 Uiso 1 1 calc R U . . .
Mn2 Mn -0.48320(3) 0.50483(6) 0.49996(2) 0.01761(13) Uani 1 1 d . . . . .
C21 C -0.3885(3) 0.4702(5) 0.53693(14) 0.0231(9) Uani 1 1 d . . . . .
C22 C -0.3657(2) 0.5560(4) 0.50398(15) 0.0229(9) Uani 1 1 d . . . . .
C23 C -0.3804(3) 0.4766(5) 0.46924(14) 0.0222(9) Uani 1 1 d . . . . .
C24 C -0.4125(2) 0.3400(5) 0.48073(15) 0.0238(10) Uani 1 1 d . . . . .
C25 C -0.4178(2) 0.3363(5) 0.52202(14) 0.0226(9) Uani 1 1 d . . . . .
C26 C -0.5631(2) 0.6323(5) 0.52871(15) 0.0252(10) Uani 1 1 d . . . . .
C27 C -0.5457(2) 0.6915(5) 0.49159(17) 0.0301(12) Uani 1 1 d . . . . .
C28 C -0.5661(3) 0.5891(6) 0.46259(15) 0.0289(11) Uani 1 1 d . . . . .
C29 C -0.5971(3) 0.4659(5) 0.48170(15) 0.0260(10) Uani 1 1 d . . . . .
C30 C -0.5942(3) 0.4912(5) 0.52269(15) 0.0238(10) Uani 1 1 d . . . . .
C31 C -0.3779(3) 0.5086(5) 0.57870(15) 0.0335(12) Uani 1 1 d . . . . .
H31A H -0.3263 0.4812 0.5870 0.050 Uiso 1 1 calc R U . . .
H31B H -0.4164 0.4595 0.5940 0.050 Uiso 1 1 calc R U . . .
H31C H -0.3843 0.6096 0.5819 0.050 Uiso 1 1 calc R U . . .
C32 C -0.3307(2) 0.7029(5) 0.50633(18) 0.0335(12) Uani 1 1 d . . . . .
H32A H -0.3547 0.7545 0.5272 0.050 Uiso 1 1 calc R U . . .
H32B H -0.3397 0.7524 0.4824 0.050 Uiso 1 1 calc R U . . .
H32C H -0.2753 0.6955 0.5109 0.050 Uiso 1 1 calc R U . . .
C33 C -0.3607(3) 0.5211(6) 0.42855(16) 0.0367(12) Uani 1 1 d . . . . .
H33A H -0.3072 0.4966 0.4230 0.055 Uiso 1 1 calc R U . . .
H33B H -0.3675 0.6222 0.4260 0.055 Uiso 1 1 calc R U . . .
H33C H -0.3947 0.4728 0.4107 0.055 Uiso 1 1 calc R U . . .
C34 C -0.4339(3) 0.2189(5) 0.45410(17) 0.0352(12) Uani 1 1 d . . . . .
H34A H -0.3917 0.1512 0.4534 0.053 Uiso 1 1 calc R U . . .
H34B H -0.4430 0.2553 0.4285 0.053 Uiso 1 1 calc R U . . .
H34C H -0.4805 0.1731 0.4634 0.053 Uiso 1 1 calc R U . . .
C35 C -0.4462(3) 0.2114(5) 0.54562(17) 0.0347(12) Uani 1 1 d . . . . .
H35A H -0.4895 0.1667 0.5326 0.052 Uiso 1 1 calc R U . . .
H35B H -0.4629 0.2441 0.5706 0.052 Uiso 1 1 calc R U . . .
H35C H -0.4044 0.1438 0.5486 0.052 Uiso 1 1 calc R U . . .
C36 C -0.5519(3) 0.7043(6) 0.56711(18) 0.0419(14) Uani 1 1 d . . . . .
H36A H -0.5065 0.7647 0.5660 0.063 Uiso 1 1 calc R U . . .
H36B H -0.5446 0.6335 0.5869 0.063 Uiso 1 1 calc R U . . .
H36C H -0.5973 0.7607 0.5730 0.063 Uiso 1 1 calc R U . . .
C37 C -0.5166(3) 0.8409(5) 0.4844(2) 0.0490(16) Uani 1 1 d . . . . .
H37A H -0.5606 0.9037 0.4811 0.073 Uiso 1 1 calc R U . . .
H37B H -0.4850 0.8422 0.4614 0.073 Uiso 1 1 calc R U . . .
H37C H -0.4858 0.8719 0.5061 0.073 Uiso 1 1 calc R U . . .
C38 C -0.5621(3) 0.6102(8) 0.41964(17) 0.0550(18) Uani 1 1 d . . . . .
H38A H -0.6108 0.6496 0.4106 0.083 Uiso 1 1 calc R U . . .
H38B H -0.5531 0.5201 0.4072 0.083 Uiso 1 1 calc R U . . .
H38C H -0.5200 0.6743 0.4136 0.083 Uiso 1 1 calc R U . . .
C39 C -0.6287(3) 0.3357(6) 0.46186(19) 0.0459(15) Uani 1 1 d . . . . .
H39A H -0.6266 0.2561 0.4793 0.069 Uiso 1 1 calc R U . . .
H39B H -0.5976 0.3154 0.4393 0.069 Uiso 1 1 calc R U . . .
H39C H -0.6820 0.3523 0.4542 0.069 Uiso 1 1 calc R U . . .
C40 C -0.6252(3) 0.3952(6) 0.55403(17) 0.0400(13) Uani 1 1 d . . . . .
H40A H -0.6799 0.4144 0.5581 0.060 Uiso 1 1 calc R U . . .
H40B H -0.5969 0.4124 0.5776 0.060 Uiso 1 1 calc R U . . .
H40C H -0.6185 0.2975 0.5464 0.060 Uiso 1 1 calc R U . . .
O1 O -0.0440(2) 0.8528(4) 0.31495(12) 0.0377(10) Uani 1 1 d . . . . .
C41 C -0.0542(5) 1.0008(7) 0.3081(2) 0.058(2) Uani 1 1 d . . . . .
H41A H -0.1096 1.0238 0.3066 0.070 Uiso 1 1 calc R U . . .
H41B H -0.0297 1.0277 0.2838 0.070 Uiso 1 1 calc R U . . .
C42 C -0.0171(6) 1.0783(7) 0.3409(2) 0.071(2) Uani 1 1 d . . . . .
H42A H 0.0353 1.1097 0.3339 0.086 Uiso 1 1 calc R U . . .
H42B H -0.0481 1.1608 0.3481 0.086 Uiso 1 1 calc R U . . .
C43 C -0.0140(5) 0.9747(7) 0.3728(2) 0.0587(18) Uani 1 1 d . . . . .
H43A H -0.0566 0.9912 0.3909 0.070 Uiso 1 1 calc R U . . .
H43B H 0.0353 0.9824 0.3867 0.070 Uiso 1 1 calc R U . . .
C44 C -0.0215(4) 0.8332(6) 0.35476(17) 0.0419(13) Uani 1 1 d . . . . .
H44A H 0.0281 0.7827 0.3562 0.050 Uiso 1 1 calc R U . . .
H44B H -0.0609 0.7774 0.3682 0.050 Uiso 1 1 calc R U . . .
O2 O -0.2643(2) 0.1352(5) 0.05579(13) 0.0426(11) Uani 1 1 d . . . . .
C45 C -0.2469(3) 0.1683(7) 0.0953(2) 0.0465(16) Uani 1 1 d . . . . .
H45A H -0.2765 0.2513 0.1035 0.056 Uiso 1 1 calc R U . . .
H45B H -0.1915 0.1887 0.0982 0.056 Uiso 1 1 calc R U . . .
C46 C -0.2692(4) 0.0412(7) 0.11907(19) 0.0463(14) Uani 1 1 d . . . . .
H46A H -0.2328 0.0274 0.1403 0.056 Uiso 1 1 calc R U . . .
H46B H -0.3218 0.0513 0.1294 0.056 Uiso 1 1 calc R U . . .
C47 C -0.2649(7) -0.0771(9) 0.0915(2) 0.089(3) Uani 1 1 d . . . . .
H47A H -0.2997 -0.1541 0.0990 0.107 Uiso 1 1 calc R U . . .
H47B H -0.2118 -0.1136 0.0895 0.107 Uiso 1 1 calc R U . . .
C48 C -0.2912(6) -0.0090(6) 0.0535(2) 0.068(2) Uani 1 1 d . . . . .
H48A H -0.2679 -0.0575 0.0315 0.082 Uiso 1 1 calc R U . . .
H48B H -0.3478 -0.0124 0.0510 0.082 Uiso 1 1 calc R U . . .
O3 O -0.2338(2) 0.1471(4) 0.43358(12) 0.0374(10) Uani 1 1 d . . . . .
C49 C -0.2279(5) -0.0019(6) 0.4411(2) 0.059(2) Uani 1 1 d . . . . .
H49A H -0.2544 -0.0255 0.4651 0.071 Uiso 1 1 calc R U . . .
H49B H -0.1733 -0.0297 0.4433 0.071 Uiso 1 1 calc R U . . .
C50 C -0.2652(6) -0.0768(8) 0.4082(2) 0.065(2) Uani 1 1 d . . . . .
H50A H -0.2340 -0.1586 0.4006 0.078 Uiso 1 1 calc R U . . .
H50B H -0.3171 -0.1096 0.4154 0.078 Uiso 1 1 calc R U . . .
C51 C -0.2700(5) 0.0239(7) 0.3769(2) 0.0588(19) Uani 1 1 d . . . . .
H51A H -0.3218 0.0216 0.3654 0.071 Uiso 1 1 calc R U . . .
H51B H -0.2316 0.0012 0.3571 0.071 Uiso 1 1 calc R U . . .
C52 C -0.2539(4) 0.1679(7) 0.39363(18) 0.0480(17) Uani 1 1 d . . . . .
H52A H -0.2109 0.2132 0.3800 0.058 Uiso 1 1 calc R U . . .
H52B H -0.2999 0.2281 0.3914 0.058 Uiso 1 1 calc R U . . .
O4 O -0.04256(19) 0.8697(4) 0.19233(12) 0.0352(9) Uani 1 1 d . . . . .
C53 C -0.0200(3) 0.8403(6) 0.15299(16) 0.0380(12) Uani 1 1 d . . . . .
H53A H -0.0594 0.7822 0.1402 0.046 Uiso 1 1 calc R U . . .
H53B H 0.0298 0.7903 0.1522 0.046 Uiso 1 1 calc R U . . .
C54 C -0.0134(8) 0.9821(9) 0.1339(3) 0.144(6) Uani 1 1 d . . . . .
H54A H 0.0412 1.0020 0.1282 0.172 Uiso 1 1 calc R U . . .
H54B H -0.0421 0.9810 0.1096 0.172 Uiso 1 1 calc R U . . .
C55 C -0.0432(5) 1.0878(7) 0.1577(2) 0.062(2) Uani 1 1 d . . . . .
H55A H -0.0851 1.1387 0.1446 0.074 Uiso 1 1 calc R U . . .
H55B H -0.0024 1.1554 0.1644 0.074 Uiso 1 1 calc R U . . .
C56 C -0.0742(5) 1.0151(6) 0.1939(2) 0.0492(15) Uani 1 1 d . . . . .
H56A H -0.0562 1.0641 0.2170 0.059 Uiso 1 1 calc R U . . .
H56B H -0.1311 1.0137 0.1939 0.059 Uiso 1 1 calc R U . . .
K1 K -0.23356(4) 0.32780(9) 0.49684(4) 0.0252(2) Uani 1 1 d . . . . .
K2 K -0.04500(5) 0.67352(9) 0.25095(4) 0.0248(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 C2 2.062(4) . ?
Mn1 C8 2.069(4) . ?
Mn1 C10 2.069(5) . ?
Mn1 C9 2.069(5) . ?
Mn1 C7 2.070(3) . ?
Mn1 C1 2.072(4) . ?
Mn1 C6 2.073(4) . ?
Mn1 C5 2.077(5) . ?
Mn1 C4 2.078(4) . ?
Mn1 C3 2.079(5) . ?
C1 C2 1.435(6) . ?
C1 C5 1.439(6) . ?
C1 C11 1.499(7) . ?
C1 K2 3.048(5) . ?
C2 C3 1.433(7) . ?
C2 C12 1.513(7) . ?
C2 K2 3.045(5) . ?
C3 C4 1.436(8) . ?
C3 C13 1.505(8) . ?
C3 K2 3.167(5) . ?
C4 C5 1.444(8) . ?
C4 C14 1.506(6) . ?
C4 K2 3.245(4) . ?
C5 C15 1.490(7) . ?
C5 K2 3.183(4) . ?
C6 C7 1.429(7) . ?
C6 C9 1.436(6) . ?
C6 C16 1.514(7) . ?
C6 K2 3.211(5) 4_465 ?
C7 C8 1.443(7) . ?
C7 C17 1.501(5) . ?
C7 K2 3.136(4) 4_465 ?
C8 C10 1.441(6) . ?
C8 C18 1.495(7) . ?
C8 K2 3.081(4) 4_465 ?
C9 C10 1.426(6) . ?
C9 C20 1.511(7) . ?
C9 K2 3.197(5) 4_465 ?
C10 C19 1.509(7) . ?
C10 K2 3.115(4) 4_465 ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
Mn2 C30 2.053(5) . ?
Mn2 C22 2.065(3) . ?
Mn2 C23 2.067(5) . ?
Mn2 C26 2.067(5) . ?
Mn2 C24 2.070(4) . ?
Mn2 C27 2.070(4) . ?
Mn2 C28 2.071(5) . ?
Mn2 C29 2.074(4) . ?
Mn2 C25 2.079(4) . ?
Mn2 C21 2.084(5) . ?
C21 C25 1.446(6) . ?
C21 C22 1.447(7) . ?
C21 C31 1.497(7) . ?
C21 K1 3.268(5) . ?
C22 C23 1.435(7) . ?
C22 C32 1.504(6) . ?
C22 K1 3.117(4) . ?
C23 C24 1.449(6) . ?
C23 C33 1.504(7) . ?
C23 K1 3.020(5) . ?
C24 C25 1.429(6) . ?
C24 C34 1.506(6) . ?
C24 K1 3.103(4) . ?
C25 C35 1.508(6) . ?
C25 K1 3.260(4) . ?
C26 C27 1.428(8) . ?
C26 C30 1.441(7) . ?
C26 C36 1.500(7) . ?
C26 K1 3.130(4) 4_465 ?
C27 C28 1.431(7) . ?
C27 C37 1.507(7) . ?
C27 K1 3.213(4) 4_465 ?
C28 C29 1.431(7) . ?
C28 C38 1.498(8) . ?
C28 K1 3.187(5) 4_465 ?
C29 C30 1.436(7) . ?
C29 C39 1.501(7) . ?
C29 K1 3.071(5) 4_465 ?
C30 C40 1.504(7) . ?
C30 K1 3.054(5) 4_465 ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
O1 C41 1.418(7) . ?
O1 C44 1.439(7) . ?
O1 K2 2.777(4) . ?
C41 C42 1.487(10) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.472(10) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.473(9) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
O2 C45 1.429(8) . ?
O2 C48 1.430(8) . ?
O2 K1 2.722(4) 3_454 ?
C45 C46 1.498(9) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.464(10) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.527(10) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
O3 C49 1.425(7) . ?
O3 C52 1.435(7) . ?
O3 K1 2.765(4) . ?
C49 C50 1.478(10) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.437(10) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.494(9) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
O4 C53 1.439(7) . ?
O4 C56 1.468(7) . ?
O4 K2 2.736(4) . ?
C53 C54 1.489(9) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.384(10) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.519(9) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
K1 O2 2.722(4) 3_455 ?
K1 C30 3.054(5) 4_565 ?
K1 C29 3.071(5) 4_565 ?
K1 C26 3.130(4) 4_565 ?
K1 C28 3.187(5) 4_565 ?
K1 C27 3.213(4) 4_565 ?
K2 C8 3.081(4) 4_565 ?
K2 C10 3.115(4) 4_565 ?
K2 C7 3.136(4) 4_565 ?
K2 C9 3.197(5) 4_565 ?
K2 C6 3.211(5) 4_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Mn1 C8 126.37(19) . . ?
C2 Mn1 C10 108.07(19) . . ?
C8 Mn1 C10 40.75(18) . . ?
C2 Mn1 C9 120.02(18) . . ?
C8 Mn1 C9 68.26(19) . . ?
C10 Mn1 C9 40.31(16) . . ?
C2 Mn1 C7 164.0(2) . . ?
C8 Mn1 C7 40.80(19) . . ?
C10 Mn1 C7 68.30(17) . . ?
C9 Mn1 C7 68.06(17) . . ?
C2 Mn1 C1 40.64(17) . . ?
C8 Mn1 C1 163.80(19) . . ?
C10 Mn1 C1 126.34(19) . . ?
C9 Mn1 C1 107.98(19) . . ?
C7 Mn1 C1 154.0(2) . . ?
C2 Mn1 C6 154.38(19) . . ?
C8 Mn1 C6 68.36(16) . . ?
C10 Mn1 C6 68.14(18) . . ?
C9 Mn1 C6 40.58(18) . . ?
C7 Mn1 C6 40.36(19) . . ?
C1 Mn1 C6 119.78(19) . . ?
C2 Mn1 C5 68.34(18) . . ?
C8 Mn1 C5 154.27(18) . . ?
C10 Mn1 C5 163.5(2) . . ?
C9 Mn1 C5 126.3(2) . . ?
C7 Mn1 C5 119.63(18) . . ?
C1 Mn1 C5 40.58(18) . . ?
C6 Mn1 C5 107.69(18) . . ?
C2 Mn1 C4 67.96(17) . . ?
C8 Mn1 C4 119.91(19) . . ?
C10 Mn1 C4 154.5(2) . . ?
C9 Mn1 C4 163.9(2) . . ?
C7 Mn1 C4 108.17(14) . . ?
C1 Mn1 C4 68.10(18) . . ?
C6 Mn1 C4 126.52(18) . . ?
C5 Mn1 C4 40.7(2) . . ?
C2 Mn1 C3 40.49(19) . . ?
C8 Mn1 C3 107.86(19) . . ?
C10 Mn1 C3 120.1(2) . . ?
C9 Mn1 C3 154.3(2) . . ?
C7 Mn1 C3 126.59(19) . . ?
C1 Mn1 C3 68.3(2) . . ?
C6 Mn1 C3 163.72(19) . . ?
C5 Mn1 C3 68.42(18) . . ?
C4 Mn1 C3 40.4(2) . . ?
C2 C1 C5 107.9(5) . . ?
C2 C1 C11 127.5(5) . . ?
C5 C1 C11 124.5(5) . . ?
C2 C1 Mn1 69.3(3) . . ?
C5 C1 Mn1 69.9(2) . . ?
C11 C1 Mn1 129.0(3) . . ?
C2 C1 K2 76.3(3) . . ?
C5 C1 K2 82.0(3) . . ?
C11 C1 K2 106.2(3) . . ?
Mn1 C1 K2 124.8(2) . . ?
C3 C2 C1 108.6(5) . . ?
C3 C2 C12 125.0(5) . . ?
C1 C2 C12 126.2(5) . . ?
C3 C2 Mn1 70.4(3) . . ?
C1 C2 Mn1 70.1(3) . . ?
C12 C2 Mn1 128.5(3) . . ?
C3 C2 K2 81.5(3) . . ?
C1 C2 K2 76.5(3) . . ?
C12 C2 K2 106.0(3) . . ?
Mn1 C2 K2 125.4(2) . . ?
C2 C3 C4 107.5(5) . . ?
C2 C3 C13 126.3(5) . . ?
C4 C3 C13 126.1(5) . . ?
C2 C3 Mn1 69.1(3) . . ?
C4 C3 Mn1 69.8(3) . . ?
C13 C3 Mn1 128.4(3) . . ?
C2 C3 K2 71.9(3) . . ?
C4 C3 K2 80.1(3) . . ?
C13 C3 K2 112.1(3) . . ?
Mn1 C3 K2 119.3(2) . . ?
C3 C4 C5 108.4(3) . . ?
C3 C4 C14 126.5(6) . . ?
C5 C4 C14 124.9(5) . . ?
C3 C4 Mn1 69.8(3) . . ?
C5 C4 Mn1 69.6(2) . . ?
C14 C4 Mn1 129.7(3) . . ?
C3 C4 K2 74.0(2) . . ?
C5 C4 K2 74.6(2) . . ?
C14 C4 K2 114.1(2) . . ?
Mn1 C4 K2 116.12(15) . . ?
C1 C5 C4 107.5(4) . . ?
C1 C5 C15 126.7(5) . . ?
C4 C5 C15 125.8(4) . . ?
C1 C5 Mn1 69.5(3) . . ?
C4 C5 Mn1 69.7(2) . . ?
C15 C5 Mn1 128.6(3) . . ?
C1 C5 K2 71.5(2) . . ?
C4 C5 K2 79.4(2) . . ?
C15 C5 K2 112.6(3) . . ?
Mn1 C5 K2 118.7(2) . . ?
C7 C6 C9 107.9(4) . . ?
C7 C6 C16 125.5(4) . . ?
C9 C6 C16 126.5(4) . . ?
C7 C6 Mn1 69.7(2) . . ?
C9 C6 Mn1 69.6(3) . . ?
C16 C6 Mn1 129.0(3) . . ?
C7 C6 K2 74.1(2) . 4_465 ?
C9 C6 K2 76.5(3) . 4_465 ?
C16 C6 K2 112.7(3) . 4_465 ?
Mn1 C6 K2 118.21(19) . 4_465 ?
C6 C7 C8 108.2(3) . . ?
C6 C7 C17 125.6(5) . . ?
C8 C7 C17 126.2(5) . . ?
C6 C7 Mn1 69.9(2) . . ?
C8 C7 Mn1 69.5(2) . . ?
C17 C7 Mn1 127.0(3) . . ?
C6 C7 K2 79.9(2) . 4_465 ?
C8 C7 K2 74.4(2) . 4_465 ?
C17 C7 K2 111.5(2) . 4_465 ?
Mn1 C7 K2 121.46(15) . 4_465 ?
C10 C8 C7 107.4(4) . . ?
C10 C8 C18 125.7(5) . . ?
C7 C8 C18 126.8(4) . . ?
C10 C8 Mn1 69.6(3) . . ?
C7 C8 Mn1 69.7(2) . . ?
C18 C8 Mn1 129.6(3) . . ?
C10 C8 K2 77.9(2) . 4_465 ?
C7 C8 K2 78.7(2) . 4_465 ?
C18 C8 K2 106.4(3) . 4_465 ?
Mn1 C8 K2 124.0(2) . 4_465 ?
C10 C9 C6 108.3(5) . . ?
C10 C9 C20 124.7(5) . . ?
C6 C9 C20 127.0(5) . . ?
C10 C9 Mn1 69.8(3) . . ?
C6 C9 Mn1 69.8(3) . . ?
C20 C9 Mn1 127.9(3) . . ?
C10 C9 K2 73.8(3) . 4_465 ?
C6 C9 K2 77.6(3) . 4_465 ?
C20 C9 K2 113.1(3) . 4_465 ?
Mn1 C9 K2 118.92(19) . 4_465 ?
C9 C10 C8 108.2(5) . . ?
C9 C10 C19 125.2(5) . . ?
C8 C10 C19 126.5(5) . . ?
C9 C10 Mn1 69.8(3) . . ?
C8 C10 Mn1 69.6(3) . . ?
C19 C10 Mn1 128.5(3) . . ?
C9 C10 K2 80.2(3) . 4_465 ?
C8 C10 K2 75.2(2) . 4_465 ?
C19 C10 K2 109.1(3) . 4_465 ?
Mn1 C10 K2 122.44(19) . 4_465 ?
C1 C11 H11A 109.5 . . ?
C1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 C12 H12A 109.5 . . ?
C2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C13 H13A 109.5 . . ?
C3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C14 H14A 109.5 . . ?
C4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C15 H15A 109.5 . . ?
C5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C6 C16 H16A 109.5 . . ?
C6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C7 C17 H17A 109.5 . . ?
C7 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C7 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C8 C18 H18A 109.5 . . ?
C8 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C8 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C9 C20 H20A 109.5 . . ?
C9 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C9 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C30 Mn2 C22 152.0(2) . . ?
C30 Mn2 C23 166.07(19) . . ?
C22 Mn2 C23 40.63(19) . . ?
C30 Mn2 C26 40.94(18) . . ?
C22 Mn2 C26 118.22(17) . . ?
C23 Mn2 C26 151.66(19) . . ?
C30 Mn2 C24 127.82(18) . . ?
C22 Mn2 C24 68.29(16) . . ?
C23 Mn2 C24 41.00(18) . . ?
C26 Mn2 C24 166.0(2) . . ?
C30 Mn2 C27 68.36(18) . . ?
C22 Mn2 C27 108.20(16) . . ?
C23 Mn2 C27 118.28(19) . . ?
C26 Mn2 C27 40.4(2) . . ?
C24 Mn2 C27 152.5(2) . . ?
C30 Mn2 C28 68.4(2) . . ?
C22 Mn2 C28 128.0(2) . . ?
C23 Mn2 C28 108.0(2) . . ?
C26 Mn2 C28 68.2(2) . . ?
C24 Mn2 C28 118.9(2) . . ?
C27 Mn2 C28 40.4(2) . . ?
C30 Mn2 C29 40.71(18) . . ?
C22 Mn2 C29 165.9(2) . . ?
C23 Mn2 C29 128.0(2) . . ?
C26 Mn2 C29 68.31(18) . . ?
C24 Mn2 C29 108.45(18) . . ?
C27 Mn2 C29 67.92(18) . . ?
C28 Mn2 C29 40.4(2) . . ?
C30 Mn2 C25 107.89(18) . . ?
C22 Mn2 C25 68.38(17) . . ?
C23 Mn2 C25 68.61(18) . . ?
C26 Mn2 C25 128.1(2) . . ?
C24 Mn2 C25 40.30(17) . . ?
C27 Mn2 C25 166.0(2) . . ?
C28 Mn2 C25 152.22(19) . . ?
C29 Mn2 C25 118.69(19) . . ?
C30 Mn2 C21 118.1(2) . . ?
C22 Mn2 C21 40.83(19) . . ?
C23 Mn2 C21 68.73(18) . . ?
C26 Mn2 C21 107.86(19) . . ?
C24 Mn2 C21 68.21(18) . . ?
C27 Mn2 C21 128.05(19) . . ?
C28 Mn2 C21 165.99(19) . . ?
C29 Mn2 C21 152.16(19) . . ?
C25 Mn2 C21 40.65(17) . . ?
C25 C21 C22 107.2(4) . . ?
C25 C21 C31 126.4(5) . . ?
C22 C21 C31 126.2(4) . . ?
C25 C21 Mn2 69.5(3) . . ?
C22 C21 Mn2 68.9(2) . . ?
C31 C21 Mn2 130.2(3) . . ?
C25 C21 K1 76.9(3) . . ?
C22 C21 K1 71.1(2) . . ?
C31 C21 K1 114.1(3) . . ?
Mn2 C21 K1 115.49(19) . . ?
C23 C22 C21 108.8(3) . . ?
C23 C22 C32 126.2(5) . . ?
C21 C22 C32 125.0(4) . . ?
C23 C22 Mn2 69.7(2) . . ?
C21 C22 Mn2 70.3(2) . . ?
C32 C22 Mn2 127.0(3) . . ?
C23 C22 K1 72.7(2) . . ?
C21 C22 K1 82.8(2) . . ?
C32 C22 K1 110.3(2) . . ?
Mn2 C22 K1 122.42(16) . . ?
C22 C23 C24 107.2(4) . . ?
C22 C23 C33 126.8(4) . . ?
C24 C23 C33 125.9(4) . . ?
C22 C23 Mn2 69.6(2) . . ?
C24 C23 Mn2 69.6(3) . . ?
C33 C23 Mn2 129.3(3) . . ?
C22 C23 K1 80.3(2) . . ?
C24 C23 K1 79.5(3) . . ?
C33 C23 K1 103.8(3) . . ?
Mn2 C23 K1 126.9(2) . . ?
C25 C24 C23 108.6(4) . . ?
C25 C24 C34 125.2(5) . . ?
C23 C24 C34 126.2(5) . . ?
C25 C24 Mn2 70.2(3) . . ?
C23 C24 Mn2 69.4(3) . . ?
C34 C24 Mn2 128.2(3) . . ?
C25 C24 K1 83.2(3) . . ?
C23 C24 K1 73.1(2) . . ?
C34 C24 K1 108.6(3) . . ?
Mn2 C24 K1 122.86(18) . . ?
C24 C25 C21 108.2(4) . . ?
C24 C25 C35 125.3(5) . . ?
C21 C25 C35 126.4(5) . . ?
C24 C25 Mn2 69.5(3) . . ?
C21 C25 Mn2 69.9(3) . . ?
C35 C25 Mn2 128.1(3) . . ?
C24 C25 K1 70.9(3) . . ?
C21 C25 K1 77.5(3) . . ?
C35 C25 K1 115.8(3) . . ?
Mn2 C25 K1 115.96(17) . . ?
C27 C26 C30 107.7(4) . . ?
C27 C26 C36 126.3(5) . . ?
C30 C26 C36 126.0(5) . . ?
C27 C26 Mn2 69.9(3) . . ?
C30 C26 Mn2 69.0(3) . . ?
C36 C26 Mn2 126.9(3) . . ?
C27 C26 K1 80.3(2) . 4_465 ?
C30 C26 K1 73.6(2) . 4_465 ?
C36 C26 K1 112.1(3) . 4_465 ?
Mn2 C26 K1 120.82(19) . 4_465 ?
C26 C27 C28 108.5(4) . . ?
C26 C27 C37 125.3(5) . . ?
C28 C27 C37 126.1(5) . . ?
C26 C27 Mn2 69.7(3) . . ?
C28 C27 Mn2 69.8(3) . . ?
C37 C27 Mn2 129.8(3) . . ?
C26 C27 K1 73.8(2) . 4_465 ?
C28 C27 K1 76.1(2) . 4_465 ?
C37 C27 K1 112.9(3) . 4_465 ?
Mn2 C27 K1 117.24(17) . 4_465 ?
C27 C28 C29 108.0(4) . . ?
C27 C28 C38 126.4(5) . . ?
C29 C28 C38 125.4(5) . . ?
C27 C28 Mn2 69.8(3) . . ?
C29 C28 Mn2 69.9(3) . . ?
C38 C28 Mn2 129.5(4) . . ?
C27 C28 K1 78.1(3) . 4_465 ?
C29 C28 K1 72.3(3) . 4_465 ?
C38 C28 K1 112.1(3) . 4_465 ?
Mn2 C28 K1 118.3(2) . 4_465 ?
C28 C29 C30 108.0(4) . . ?
C28 C29 C39 125.4(5) . . ?
C30 C29 C39 126.6(5) . . ?
C28 C29 Mn2 69.7(3) . . ?
C30 C29 Mn2 68.9(3) . . ?
C39 C29 Mn2 128.2(3) . . ?
C28 C29 K1 81.3(3) . 4_465 ?
C30 C29 K1 75.8(3) . 4_465 ?
C39 C29 K1 108.6(3) . 4_465 ?
Mn2 C29 K1 123.2(2) . 4_465 ?
C29 C30 C26 107.8(5) . . ?
C29 C30 C40 126.8(5) . . ?
C26 C30 C40 125.1(5) . . ?
C29 C30 Mn2 70.4(3) . . ?
C26 C30 Mn2 70.1(3) . . ?
C40 C30 Mn2 129.5(3) . . ?
C29 C30 K1 77.1(3) . 4_465 ?
C26 C30 K1 79.5(3) . 4_465 ?
C40 C30 K1 105.7(3) . 4_465 ?
Mn2 C30 K1 124.8(2) . 4_465 ?
C21 C31 H31A 109.5 . . ?
C21 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C21 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C22 C32 H32A 109.5 . . ?
C22 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C22 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C23 C33 H33A 109.5 . . ?
C23 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C23 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C24 C34 H34A 109.5 . . ?
C24 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C24 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C25 C35 H35A 109.5 . . ?
C25 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C25 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C26 C36 H36A 109.5 . . ?
C26 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C26 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C27 C37 H37A 109.5 . . ?
C27 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C27 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C38 H38A 109.5 . . ?
C28 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C28 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C29 C39 H39A 109.5 . . ?
C29 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C29 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C30 C40 H40A 109.5 . . ?
C30 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C30 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 O1 C44 108.5(5) . . ?
C41 O1 K2 117.3(4) . . ?
C44 O1 K2 133.2(3) . . ?
O1 C41 C42 107.4(5) . . ?
O1 C41 H41A 110.2 . . ?
C42 C41 H41A 110.2 . . ?
O1 C41 H41B 110.2 . . ?
C42 C41 H41B 110.2 . . ?
H41A C41 H41B 108.5 . . ?
C43 C42 C41 105.3(6) . . ?
C43 C42 H42A 110.7 . . ?
C41 C42 H42A 110.7 . . ?
C43 C42 H42B 110.7 . . ?
C41 C42 H42B 110.7 . . ?
H42A C42 H42B 108.8 . . ?
C42 C43 C44 105.9(6) . . ?
C42 C43 H43A 110.6 . . ?
C44 C43 H43A 110.6 . . ?
C42 C43 H43B 110.6 . . ?
C44 C43 H43B 110.6 . . ?
H43A C43 H43B 108.7 . . ?
O1 C44 C43 108.2(5) . . ?
O1 C44 H44A 110.1 . . ?
C43 C44 H44A 110.1 . . ?
O1 C44 H44B 110.1 . . ?
C43 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
C45 O2 C48 109.0(5) . . ?
C45 O2 K1 124.9(4) . 3_454 ?
C48 O2 K1 125.6(4) . 3_454 ?
O2 C45 C46 107.3(5) . . ?
O2 C45 H45A 110.2 . . ?
C46 C45 H45A 110.2 . . ?
O2 C45 H45B 110.2 . . ?
C46 C45 H45B 110.2 . . ?
H45A C45 H45B 108.5 . . ?
C47 C46 C45 103.5(6) . . ?
C47 C46 H46A 111.1 . . ?
C45 C46 H46A 111.1 . . ?
C47 C46 H46B 111.1 . . ?
C45 C46 H46B 111.1 . . ?
H46A C46 H46B 109.0 . . ?
C46 C47 C48 103.1(6) . . ?
C46 C47 H47A 111.1 . . ?
C48 C47 H47A 111.1 . . ?
C46 C47 H47B 111.1 . . ?
C48 C47 H47B 111.1 . . ?
H47A C47 H47B 109.1 . . ?
O2 C48 C47 104.7(6) . . ?
O2 C48 H48A 110.8 . . ?
C47 C48 H48A 110.8 . . ?
O2 C48 H48B 110.8 . . ?
C47 C48 H48B 110.8 . . ?
H48A C48 H48B 108.9 . . ?
C49 O3 C52 108.9(5) . . ?
C49 O3 K1 117.2(4) . . ?
C52 O3 K1 132.6(4) . . ?
O3 C49 C50 107.2(6) . . ?
O3 C49 H49A 110.3 . . ?
C50 C49 H49A 110.3 . . ?
O3 C49 H49B 110.3 . . ?
C50 C49 H49B 110.3 . . ?
H49A C49 H49B 108.5 . . ?
C51 C50 C49 106.8(6) . . ?
C51 C50 H50A 110.4 . . ?
C49 C50 H50A 110.4 . . ?
C51 C50 H50B 110.4 . . ?
C49 C50 H50B 110.4 . . ?
H50A C50 H50B 108.6 . . ?
C50 C51 C52 107.1(6) . . ?
C50 C51 H51A 110.3 . . ?
C52 C51 H51A 110.3 . . ?
C50 C51 H51B 110.3 . . ?
C52 C51 H51B 110.3 . . ?
H51A C51 H51B 108.6 . . ?
O3 C52 C51 107.0(5) . . ?
O3 C52 H52A 110.3 . . ?
C51 C52 H52A 110.3 . . ?
O3 C52 H52B 110.3 . . ?
C51 C52 H52B 110.3 . . ?
H52A C52 H52B 108.6 . . ?
C53 O4 C56 108.1(4) . . ?
C53 O4 K2 125.0(3) . . ?
C56 O4 K2 126.3(3) . . ?
O4 C53 C54 105.5(5) . . ?
O4 C53 H53A 110.6 . . ?
C54 C53 H53A 110.6 . . ?
O4 C53 H53B 110.6 . . ?
C54 C53 H53B 110.6 . . ?
H53A C53 H53B 108.8 . . ?
C55 C54 C53 110.5(6) . . ?
C55 C54 H54A 109.6 . . ?
C53 C54 H54A 109.6 . . ?
C55 C54 H54B 109.6 . . ?
C53 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
C54 C55 C56 107.1(6) . . ?
C54 C55 H55A 110.3 . . ?
C56 C55 H55A 110.3 . . ?
C54 C55 H55B 110.3 . . ?
C56 C55 H55B 110.3 . . ?
H55A C55 H55B 108.5 . . ?
O4 C56 C55 105.0(5) . . ?
O4 C56 H56A 110.7 . . ?
C55 C56 H56A 110.7 . . ?
O4 C56 H56B 110.7 . . ?
C55 C56 H56B 110.7 . . ?
H56A C56 H56B 108.8 . . ?
O2 K1 O3 100.61(12) 3_455 . ?
O2 K1 C23 122.12(13) 3_455 . ?
O3 K1 C23 91.87(13) . . ?
O2 K1 C30 99.25(13) 3_455 4_565 ?
O3 K1 C30 124.96(13) . 4_565 ?
C23 K1 C30 118.70(12) . 4_565 ?
O2 K1 C29 123.75(13) 3_455 4_565 ?
O3 K1 C29 104.65(14) . 4_565 ?
C23 K1 C29 106.45(13) . 4_565 ?
C30 K1 C29 27.12(12) 4_565 4_565 ?
O2 K1 C24 98.36(12) 3_455 . ?
O3 K1 C24 83.08(12) . . ?
C23 K1 C24 27.33(12) . . ?
C30 K1 C24 142.83(12) 4_565 . ?
C29 K1 C24 133.72(13) 4_565 . ?
O2 K1 C22 112.76(13) 3_455 . ?
O3 K1 C22 118.84(12) . . ?
C23 K1 C22 26.97(12) . . ?
C30 K1 C22 99.05(12) 4_565 . ?
C29 K1 C22 97.37(12) 4_565 . ?
C24 K1 C22 43.82(11) . . ?
O2 K1 C26 80.13(12) 3_455 4_565 ?
O3 K1 C26 110.64(13) . 4_565 ?
C23 K1 C26 145.62(13) . 4_565 ?
C30 K1 C26 26.92(12) 4_565 4_565 ?
C29 K1 C26 44.03(12) 4_565 4_565 ?
C24 K1 C26 166.27(14) . 4_565 ?
C22 K1 C26 124.13(13) . 4_565 ?
O2 K1 C28 116.86(13) 3_455 4_565 ?
O3 K1 C28 81.84(12) . 4_565 ?
C23 K1 C28 120.82(14) . 4_565 ?
C30 K1 C28 43.57(13) 4_565 4_565 ?
C29 K1 C28 26.36(13) 4_565 4_565 ?
C24 K1 C28 143.62(14) . 4_565 ?
C22 K1 C28 120.58(13) . 4_565 ?
C26 K1 C28 43.08(13) 4_565 4_565 ?
O2 K1 C27 91.04(13) 3_455 4_565 ?
O3 K1 C27 85.55(12) . 4_565 ?
C23 K1 C27 146.55(14) . 4_565 ?
C30 K1 C27 43.30(12) 4_565 4_565 ?
C29 K1 C27 43.17(12) 4_565 4_565 ?
C24 K1 C27 166.40(15) . 4_565 ?
C22 K1 C27 139.77(11) . 4_565 ?
C26 K1 C27 25.98(14) 4_565 4_565 ?
C28 K1 C27 25.83(14) 4_565 4_565 ?
O2 K1 C25 78.69(12) 3_455 . ?
O3 K1 C25 102.97(12) . . ?
C23 K1 C25 43.48(13) . . ?
C30 K1 C25 131.15(13) 4_565 . ?
C29 K1 C25 139.46(12) 4_565 . ?
C24 K1 C25 25.81(11) . . ?
C22 K1 C25 42.76(11) . . ?
C26 K1 C25 142.92(14) 4_565 . ?
C28 K1 C25 162.95(13) 4_565 . ?
C27 K1 C25 167.64(14) 4_565 . ?
O2 K1 C21 86.76(13) 3_455 . ?
O3 K1 C21 125.74(12) . . ?
C23 K1 C21 43.53(11) . . ?
C30 K1 C21 106.14(13) 4_565 . ?
C29 K1 C21 115.29(13) 4_565 . ?
C24 K1 C21 42.79(12) . . ?
C22 K1 C21 26.06(12) . . ?
C26 K1 C21 123.56(13) 4_565 . ?
C28 K1 C21 141.39(14) 4_565 . ?
C27 K1 C21 148.51(13) 4_565 . ?
C25 K1 C21 25.59(11) . . ?
O4 K2 O1 100.45(11) . . ?
O4 K2 C2 123.46(12) . . ?
O1 K2 C2 102.82(13) . . ?
O4 K2 C1 99.81(13) . . ?
O1 K2 C1 124.30(13) . . ?
C2 K2 C1 27.25(12) . . ?
O4 K2 C8 123.90(12) . 4_565 ?
O1 K2 C8 91.04(13) . 4_565 ?
C2 K2 C8 106.44(13) . 4_565 ?
C1 K2 C8 118.07(13) . 4_565 ?
O4 K2 C10 100.26(12) . 4_565 ?
O1 K2 C10 82.75(12) . 4_565 ?
C2 K2 C10 133.21(13) . 4_565 ?
C1 K2 C10 142.14(13) . 4_565 ?
C8 K2 C10 26.89(12) 4_565 4_565 ?
O4 K2 C7 115.26(13) . 4_565 ?
O1 K2 C7 117.83(13) . 4_565 ?
C2 K2 C7 97.61(11) . 4_565 ?
C1 K2 C7 98.59(11) . 4_565 ?
C8 K2 C7 26.82(13) 4_565 4_565 ?
C10 K2 C7 43.65(11) 4_565 4_565 ?
O4 K2 C3 114.71(12) . . ?
O1 K2 C3 80.48(12) . . ?
C2 K2 C3 26.58(13) . . ?
C1 K2 C3 43.98(13) . . ?
C8 K2 C3 121.33(14) 4_565 . ?
C10 K2 C3 143.33(14) 4_565 . ?
C7 K2 C3 121.23(13) 4_565 . ?
O4 K2 C5 79.79(12) . . ?
O1 K2 C5 111.56(12) . . ?
C2 K2 C5 43.75(13) . . ?
C1 K2 C5 26.58(12) . . ?
C8 K2 C5 144.65(12) 4_565 . ?
C10 K2 C5 165.54(13) 4_565 . ?
C7 K2 C5 123.18(12) 4_565 . ?
C3 K2 C5 43.17(12) . . ?
O4 K2 C9 80.65(12) . 4_565 ?
O1 K2 C9 103.08(12) . 4_565 ?
C2 K2 C9 139.96(13) . 4_565 ?
C1 K2 C9 131.19(13) . 4_565 ?
C8 K2 C9 43.36(13) 4_565 4_565 ?
C10 K2 C9 26.07(11) 4_565 4_565 ?
C7 K2 C9 42.90(11) 4_565 4_565 ?
C3 K2 C9 163.63(13) . 4_565 ?
C5 K2 C9 142.65(14) . 4_565 ?
O4 K2 C6 89.31(12) . 4_565 ?
O1 K2 C6 125.70(11) . 4_565 ?
C2 K2 C6 115.60(13) . 4_565 ?
C1 K2 C6 105.81(13) . 4_565 ?
C8 K2 C6 43.35(10) 4_565 4_565 ?
C10 K2 C6 43.01(12) 4_565 4_565 ?
C7 K2 C6 25.99(12) 4_565 4_565 ?
C3 K2 C6 141.98(13) . 4_565 ?
C5 K2 C6 122.75(13) . 4_565 ?
C9 K2 C6 25.91(11) 4_565 4_565 ?
O4 K2 C4 88.91(12) . . ?
O1 K2 C4 86.11(12) . . ?
C2 K2 C4 43.02(12) . . ?
C1 K2 C4 43.20(12) . . ?
C8 K2 C4 146.95(13) 4_565 . ?
C10 K2 C4 166.68(15) 4_565 . ?
C7 K2 C4 139.59(10) 4_565 . ?
C3 K2 C4 25.85(14) . . ?
C5 K2 C4 25.94(13) . . ?
C9 K2 C4 167.14(15) 4_565 . ?
C6 K2 C4 147.87(13) 4_565 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -0.7(6) . . . . ?
C11 C1 C2 C3 176.0(4) . . . . ?
Mn1 C1 C2 C3 -60.1(3) . . . . ?
K2 C1 C2 C3 76.0(3) . . . . ?
C5 C1 C2 C12 -176.8(4) . . . . ?
C11 C1 C2 C12 -0.1(9) . . . . ?
Mn1 C1 C2 C12 123.8(5) . . . . ?
K2 C1 C2 C12 -100.1(5) . . . . ?
C5 C1 C2 Mn1 59.4(3) . . . . ?
C11 C1 C2 Mn1 -123.9(5) . . . . ?
K2 C1 C2 Mn1 136.09(13) . . . . ?
C5 C1 C2 K2 -76.7(3) . . . . ?
C11 C1 C2 K2 100.0(5) . . . . ?
Mn1 C1 C2 K2 -136.09(13) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C12 C2 C3 C4 176.6(4) . . . . ?
Mn1 C2 C3 C4 -59.4(3) . . . . ?
K2 C2 C3 C4 73.0(3) . . . . ?
C1 C2 C3 C13 -177.1(4) . . . . ?
C12 C2 C3 C13 -0.9(8) . . . . ?
Mn1 C2 C3 C13 123.0(5) . . . . ?
K2 C2 C3 C13 -104.5(4) . . . . ?
C1 C2 C3 Mn1 59.9(3) . . . . ?
C12 C2 C3 Mn1 -123.9(5) . . . . ?
K2 C2 C3 Mn1 132.43(17) . . . . ?
C1 C2 C3 K2 -72.6(4) . . . . ?
C12 C2 C3 K2 103.6(4) . . . . ?
Mn1 C2 C3 K2 -132.43(17) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C13 C3 C4 C5 177.5(4) . . . . ?
Mn1 C3 C4 C5 -59.1(3) . . . . ?
K2 C3 C4 C5 67.3(3) . . . . ?
C2 C3 C4 C14 -175.9(4) . . . . ?
C13 C3 C4 C14 1.7(7) . . . . ?
Mn1 C3 C4 C14 125.1(4) . . . . ?
K2 C3 C4 C14 -108.5(4) . . . . ?
C2 C3 C4 Mn1 59.0(3) . . . . ?
C13 C3 C4 Mn1 -123.5(5) . . . . ?
K2 C3 C4 Mn1 126.37(16) . . . . ?
C2 C3 C4 K2 -67.4(3) . . . . ?
C13 C3 C4 K2 110.2(4) . . . . ?
Mn1 C3 C4 K2 -126.37(16) . . . . ?
C2 C1 C5 C4 0.6(5) . . . . ?
C11 C1 C5 C4 -176.2(4) . . . . ?
Mn1 C1 C5 C4 59.7(3) . . . . ?
K2 C1 C5 C4 -72.0(3) . . . . ?
C2 C1 C5 C15 177.4(4) . . . . ?
C11 C1 C5 C15 0.6(7) . . . . ?
Mn1 C1 C5 C15 -123.5(5) . . . . ?
K2 C1 C5 C15 104.8(4) . . . . ?
C2 C1 C5 Mn1 -59.0(3) . . . . ?
C11 C1 C5 Mn1 124.1(5) . . . . ?
K2 C1 C5 Mn1 -131.71(18) . . . . ?
C2 C1 C5 K2 72.7(4) . . . . ?
C11 C1 C5 K2 -104.2(4) . . . . ?
Mn1 C1 C5 K2 131.71(18) . . . . ?
C3 C4 C5 C1 -0.4(4) . . . . ?
C14 C4 C5 C1 175.6(4) . . . . ?
Mn1 C4 C5 C1 -59.5(3) . . . . ?
K2 C4 C5 C1 66.6(3) . . . . ?
C3 C4 C5 C15 -177.2(4) . . . . ?
C14 C4 C5 C15 -1.3(6) . . . . ?
Mn1 C4 C5 C15 123.6(4) . . . . ?
K2 C4 C5 C15 -110.3(4) . . . . ?
C3 C4 C5 Mn1 59.2(3) . . . . ?
C14 C4 C5 Mn1 -124.9(4) . . . . ?
K2 C4 C5 Mn1 126.10(14) . . . . ?
C3 C4 C5 K2 -66.9(3) . . . . ?
C14 C4 C5 K2 109.0(4) . . . . ?
Mn1 C4 C5 K2 -126.10(14) . . . . ?
C9 C6 C7 C8 0.1(4) . . . . ?
C16 C6 C7 C8 176.7(4) . . . . ?
Mn1 C6 C7 C8 -59.2(2) . . . . ?
K2 C6 C7 C8 69.8(2) 4_465 . . . ?
C9 C6 C7 C17 -179.0(4) . . . . ?
C16 C6 C7 C17 -2.4(6) . . . . ?
Mn1 C6 C7 C17 121.7(4) . . . . ?
K2 C6 C7 C17 -109.3(4) 4_465 . . . ?
C9 C6 C7 Mn1 59.3(3) . . . . ?
C16 C6 C7 Mn1 -124.1(4) . . . . ?
K2 C6 C7 Mn1 129.00(14) 4_465 . . . ?
C9 C6 C7 K2 -69.7(3) . . . 4_465 ?
C16 C6 C7 K2 106.9(4) . . . 4_465 ?
Mn1 C6 C7 K2 -129.00(14) . . . 4_465 ?
C6 C7 C8 C10 -0.2(4) . . . . ?
C17 C7 C8 C10 178.8(4) . . . . ?
Mn1 C7 C8 C10 -59.7(3) . . . . ?
K2 C7 C8 C10 73.3(3) 4_465 . . . ?
C6 C7 C8 C18 -175.7(5) . . . . ?
C17 C7 C8 C18 3.4(7) . . . . ?
Mn1 C7 C8 C18 124.8(4) . . . . ?
K2 C7 C8 C18 -102.1(4) 4_465 . . . ?
C6 C7 C8 Mn1 59.4(2) . . . . ?
C17 C7 C8 Mn1 -121.5(4) . . . . ?
K2 C7 C8 Mn1 133.01(14) 4_465 . . . ?
C6 C7 C8 K2 -73.6(3) . . . 4_465 ?
C17 C7 C8 K2 105.5(4) . . . 4_465 ?
Mn1 C7 C8 K2 -133.01(14) . . . 4_465 ?
C7 C6 C9 C10 0.0(5) . . . . ?
C16 C6 C9 C10 -176.5(4) . . . . ?
Mn1 C6 C9 C10 59.5(4) . . . . ?
K2 C6 C9 C10 -68.0(3) 4_465 . . . ?
C7 C6 C9 C20 177.7(4) . . . . ?
C16 C6 C9 C20 1.2(7) . . . . ?
Mn1 C6 C9 C20 -122.9(5) . . . . ?
K2 C6 C9 C20 109.7(5) 4_465 . . . ?
C7 C6 C9 Mn1 -59.4(3) . . . . ?
C16 C6 C9 Mn1 124.1(4) . . . . ?
K2 C6 C9 Mn1 -127.45(16) 4_465 . . . ?
C7 C6 C9 K2 68.0(3) . . . 4_465 ?
C16 C6 C9 K2 -108.5(4) . . . 4_465 ?
Mn1 C6 C9 K2 127.45(16) . . . 4_465 ?
C6 C9 C10 C8 -0.2(6) . . . . ?
C20 C9 C10 C8 -177.9(4) . . . . ?
Mn1 C9 C10 C8 59.3(3) . . . . ?
K2 C9 C10 C8 -70.8(3) 4_465 . . . ?
C6 C9 C10 C19 177.1(4) . . . . ?
C20 C9 C10 C19 -0.7(8) . . . . ?
Mn1 C9 C10 C19 -123.5(4) . . . . ?
K2 C9 C10 C19 106.5(4) 4_465 . . . ?
C6 C9 C10 Mn1 -59.4(3) . . . . ?
C20 C9 C10 Mn1 122.8(5) . . . . ?
K2 C9 C10 Mn1 -130.05(12) 4_465 . . . ?
C6 C9 C10 K2 70.6(3) . . . 4_465 ?
C20 C9 C10 K2 -107.2(4) . . . 4_465 ?
Mn1 C9 C10 K2 130.05(12) . . . 4_465 ?
C7 C8 C10 C9 0.3(5) . . . . ?
C18 C8 C10 C9 175.8(4) . . . . ?
Mn1 C8 C10 C9 -59.4(4) . . . . ?
K2 C8 C10 C9 74.2(3) 4_465 . . . ?
C7 C8 C10 C19 -176.9(4) . . . . ?
C18 C8 C10 C19 -1.4(7) . . . . ?
Mn1 C8 C10 C19 123.4(4) . . . . ?
K2 C8 C10 C19 -103.0(4) 4_465 . . . ?
C7 C8 C10 Mn1 59.7(3) . . . . ?
C18 C8 C10 Mn1 -124.8(4) . . . . ?
K2 C8 C10 Mn1 133.61(17) 4_465 . . . ?
C7 C8 C10 K2 -73.9(3) . . . 4_465 ?
C18 C8 C10 K2 101.6(4) . . . 4_465 ?
Mn1 C8 C10 K2 -133.61(17) . . . 4_465 ?
C25 C21 C22 C23 -0.1(4) . . . . ?
C31 C21 C22 C23 175.5(5) . . . . ?
Mn2 C21 C22 C23 -59.3(3) . . . . ?
K1 C21 C22 C23 69.0(3) . . . . ?
C25 C21 C22 C32 -178.9(4) . . . . ?
C31 C21 C22 C32 -3.2(7) . . . . ?
Mn2 C21 C22 C32 122.0(4) . . . . ?
K1 C21 C22 C32 -109.8(4) . . . . ?
C25 C21 C22 Mn2 59.2(3) . . . . ?
C31 C21 C22 Mn2 -125.1(5) . . . . ?
K1 C21 C22 Mn2 128.27(14) . . . . ?
C25 C21 C22 K1 -69.1(3) . . . . ?
C31 C21 C22 K1 106.6(4) . . . . ?
Mn2 C21 C22 K1 -128.27(14) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C32 C22 C23 C24 178.6(4) . . . . ?
Mn2 C22 C23 C24 -59.7(3) . . . . ?
K1 C22 C23 C24 75.8(3) . . . . ?
C21 C22 C23 C33 -175.9(5) . . . . ?
C32 C22 C23 C33 2.9(7) . . . . ?
Mn2 C22 C23 C33 124.5(5) . . . . ?
K1 C22 C23 C33 -100.0(5) . . . . ?
C21 C22 C23 Mn2 59.6(3) . . . . ?
C32 C22 C23 Mn2 -121.6(4) . . . . ?
K1 C22 C23 Mn2 135.50(16) . . . . ?
C21 C22 C23 K1 -75.9(3) . . . . ?
C32 C22 C23 K1 102.9(4) . . . . ?
Mn2 C22 C23 K1 -135.50(15) . . . . ?
C22 C23 C24 C25 0.3(5) . . . . ?
C33 C23 C24 C25 176.1(5) . . . . ?
Mn2 C23 C24 C25 -59.4(4) . . . . ?
K1 C23 C24 C25 76.6(4) . . . . ?
C22 C23 C24 C34 -177.4(4) . . . . ?
C33 C23 C24 C34 -1.6(7) . . . . ?
Mn2 C23 C24 C34 122.9(4) . . . . ?
K1 C23 C24 C34 -101.1(4) . . . . ?
C22 C23 C24 Mn2 59.7(3) . . . . ?
C33 C23 C24 Mn2 -124.4(5) . . . . ?
K1 C23 C24 Mn2 136.05(16) . . . . ?
C22 C23 C24 K1 -76.3(3) . . . . ?
C33 C23 C24 K1 99.5(5) . . . . ?
Mn2 C23 C24 K1 -136.05(16) . . . . ?
C23 C24 C25 C21 -0.4(6) . . . . ?
C34 C24 C25 C21 177.3(4) . . . . ?
Mn2 C24 C25 C21 -59.3(3) . . . . ?
K1 C24 C25 C21 69.2(3) . . . . ?
C23 C24 C25 C35 -178.3(4) . . . . ?
C34 C24 C25 C35 -0.5(8) . . . . ?
Mn2 C24 C25 C35 122.8(5) . . . . ?
K1 C24 C25 C35 -108.6(4) . . . . ?
C23 C24 C25 Mn2 58.9(3) . . . . ?
C34 C24 C25 Mn2 -123.4(5) . . . . ?
K1 C24 C25 Mn2 128.57(12) . . . . ?
C23 C24 C25 K1 -69.6(3) . . . . ?
C34 C24 C25 K1 108.1(5) . . . . ?
Mn2 C24 C25 K1 -128.57(12) . . . . ?
C22 C21 C25 C24 0.3(5) . . . . ?
C31 C21 C25 C24 -175.3(4) . . . . ?
Mn2 C21 C25 C24 59.1(3) . . . . ?
K1 C21 C25 C24 -64.9(3) . . . . ?
C22 C21 C25 C35 178.2(4) . . . . ?
C31 C21 C25 C35 2.5(7) . . . . ?
Mn2 C21 C25 C35 -123.1(5) . . . . ?
K1 C21 C25 C35 113.0(4) . . . . ?
C22 C21 C25 Mn2 -58.8(3) . . . . ?
C31 C21 C25 Mn2 125.5(5) . . . . ?
K1 C21 C25 Mn2 -123.98(15) . . . . ?
C22 C21 C25 K1 65.2(3) . . . . ?
C31 C21 C25 K1 -110.5(4) . . . . ?
Mn2 C21 C25 K1 123.98(15) . . . . ?
C30 C26 C27 C28 0.4(4) . . . . ?
C36 C26 C27 C28 -179.1(4) . . . . ?
Mn2 C26 C27 C28 59.2(3) . . . . ?
K1 C26 C27 C28 -68.8(3) 4_465 . . . ?
C30 C26 C27 C37 176.1(4) . . . . ?
C36 C26 C27 C37 -3.4(7) . . . . ?
Mn2 C26 C27 C37 -125.0(4) . . . . ?
K1 C26 C27 C37 106.9(4) 4_465 . . . ?
C30 C26 C27 Mn2 -58.9(3) . . . . ?
C36 C26 C27 Mn2 121.6(4) . . . . ?
K1 C26 C27 Mn2 -128.04(15) 4_465 . . . ?
C30 C26 C27 K1 69.2(3) . . . 4_465 ?
C36 C26 C27 K1 -110.3(4) . . . 4_465 ?
Mn2 C26 C27 K1 128.04(15) . . . 4_465 ?
C26 C27 C28 C29 0.5(5) . . . . ?
C37 C27 C28 C29 -175.1(4) . . . . ?
Mn2 C27 C28 C29 59.7(3) . . . . ?
K1 C27 C28 C29 -66.7(3) 4_465 . . . ?
C26 C27 C28 C38 176.0(5) . . . . ?
C37 C27 C28 C38 0.4(7) . . . . ?
Mn2 C27 C28 C38 -124.8(5) . . . . ?
K1 C27 C28 C38 108.8(5) 4_465 . . . ?
C26 C27 C28 Mn2 -59.2(3) . . . . ?
C37 C27 C28 Mn2 125.2(4) . . . . ?
K1 C27 C28 Mn2 -126.42(16) 4_465 . . . ?
C26 C27 C28 K1 67.2(3) . . . 4_465 ?
C37 C27 C28 K1 -108.4(4) . . . 4_465 ?
Mn2 C27 C28 K1 126.42(16) . . . 4_465 ?
C27 C28 C29 C30 -1.2(6) . . . . ?
C38 C28 C29 C30 -176.8(5) . . . . ?
Mn2 C28 C29 C30 58.4(4) . . . . ?
K1 C28 C29 C30 -71.9(4) 4_465 . . . ?
C27 C28 C29 C39 177.4(4) . . . . ?
C38 C28 C29 C39 1.8(8) . . . . ?
Mn2 C28 C29 C39 -123.0(5) . . . . ?
K1 C28 C29 C39 106.7(5) 4_465 . . . ?
C27 C28 C29 Mn2 -59.6(3) . . . . ?
C38 C28 C29 Mn2 124.8(5) . . . . ?
K1 C28 C29 Mn2 -130.26(17) 4_465 . . . ?
C27 C28 C29 K1 70.7(3) . . . 4_465 ?
C38 C28 C29 K1 -104.9(5) . . . 4_465 ?
Mn2 C28 C29 K1 130.26(17) . . . 4_465 ?
C28 C29 C30 C26 1.5(6) . . . . ?
C39 C29 C30 C26 -177.1(4) . . . . ?
Mn2 C29 C30 C26 60.4(3) . . . . ?
K1 C29 C30 C26 -74.3(3) 4_465 . . . ?
C28 C29 C30 C40 175.9(4) . . . . ?
C39 C29 C30 C40 -2.7(9) . . . . ?
Mn2 C29 C30 C40 -125.3(5) . . . . ?
K1 C29 C30 C40 100.1(5) 4_465 . . . ?
C28 C29 C30 Mn2 -58.9(3) . . . . ?
C39 C29 C30 Mn2 122.5(5) . . . . ?
K1 C29 C30 Mn2 -134.67(15) 4_465 . . . ?
C28 C29 C30 K1 75.8(4) . . . 4_465 ?
C39 C29 C30 K1 -102.8(5) . . . 4_465 ?
Mn2 C29 C30 K1 134.67(15) . . . 4_465 ?
C27 C26 C30 C29 -1.1(5) . . . . ?
C36 C26 C30 C29 178.4(4) . . . . ?
Mn2 C26 C30 C29 -60.6(4) . . . . ?
K1 C26 C30 C29 72.7(4) 4_465 . . . ?
C27 C26 C30 C40 -175.6(4) . . . . ?
C36 C26 C30 C40 3.9(7) . . . . ?
Mn2 C26 C30 C40 124.9(5) . . . . ?
K1 C26 C30 C40 -101.8(4) 4_465 . . . ?
C27 C26 C30 Mn2 59.4(3) . . . . ?
C36 C26 C30 Mn2 -121.1(4) . . . . ?
K1 C26 C30 Mn2 133.24(18) 4_465 . . . ?
C27 C26 C30 K1 -73.8(3) . . . 4_465 ?
C36 C26 C30 K1 105.7(4) . . . 4_465 ?
Mn2 C26 C30 K1 -133.24(18) . . . 4_465 ?
C44 O1 C41 C42 15.3(8) . . . . ?
K2 O1 C41 C42 -154.8(5) . . . . ?
O1 C41 C42 C43 -21.9(10) . . . . ?
C41 C42 C43 C44 19.9(10) . . . . ?
C41 O1 C44 C43 -2.6(7) . . . . ?
K2 O1 C44 C43 165.2(4) . . . . ?
C42 C43 C44 O1 -11.2(8) . . . . ?
C48 O2 C45 C46 -3.9(7) . . . . ?
K1 O2 C45 C46 167.8(4) 3_454 . . . ?
O2 C45 C46 C47 24.5(7) . . . . ?
C45 C46 C47 C48 -34.1(9) . . . . ?
C45 O2 C48 C47 -17.6(9) . . . . ?
K1 O2 C48 C47 170.9(5) 3_454 . . . ?
C46 C47 C48 O2 32.5(10) . . . . ?
C52 O3 C49 C50 -15.1(9) . . . . ?
K1 O3 C49 C50 153.9(5) . . . . ?
O3 C49 C50 C51 17.8(10) . . . . ?
C49 C50 C51 C52 -13.5(10) . . . . ?
C49 O3 C52 C51 6.7(8) . . . . ?
K1 O3 C52 C51 -160.0(5) . . . . ?
C50 C51 C52 O3 4.5(9) . . . . ?
C56 O4 C53 C54 18.4(8) . . . . ?
K2 O4 C53 C54 -169.6(6) . . . . ?
O4 C53 C54 C55 -10.0(12) . . . . ?
C53 C54 C55 C56 -2.1(13) . . . . ?
C53 O4 C56 C55 -19.6(7) . . . . ?
K2 O4 C56 C55 168.5(4) . . . . ?
C54 C55 C56 O4 13.2(10) . . . . ?

_refine_diff_density_max         0.677
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.079


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Tetrahydrofuran'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1874629'
loop_
_audit_author_name
_audit_author_address
'Konrad Seppelt'
;Freie Universit?t Berlin
Germany
;
_audit_update_record             
;
2018-10-22 deposited with the CCDC.	2019-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
(18-crown-6)bis(tetrahydrofuran)potassium_bis(pentamethylcyclopentadienyl)manganese(I)
_chemical_name_common            
(18-crown-6)bis(tetrahydrofuran)potassium_bis(pentamethylcyclopentadienyl)manganese(I)
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H70 K Mn O8'
_chemical_formula_sum            'C40 H70 K Mn O8'
_chemical_formula_weight         773.00

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   22.671(2)
_cell_length_b                   11.9085(10)
_cell_length_c                   17.1759(17)
_cell_angle_alpha                90
_cell_angle_beta                 111.469(3)
_cell_angle_gamma                90
_cell_volume                     4315.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9839
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      25.45

_exptl_crystal_description       cube
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_absorpt_coefficient_mu    0.448
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56630
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.526
_diffrn_reflns_theta_max         25.458
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7958
_reflns_number_gt                6813
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²+2.9874P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.53(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7958
_refine_ls_number_parameters     462
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0718
_refine_ls_wR_factor_gt          0.0666
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.21716(14) 0.7500(2) 0.08521(19) 0.02002(12) Uani 1 1 d . . . . .
O1 O 0.1153(3) 0.7711(5) 0.1358(4) 0.0248(14) Uani 1 1 d . . . . .
O4 O 0.3172(3) 0.7288(5) 0.0335(4) 0.0245(15) Uani 1 1 d . . . . .
O3 O 0.2777(3) 0.5372(5) 0.0959(4) 0.0216(14) Uani 1 1 d . . . . .
C32 C 0.0807(4) 0.8713(7) 0.1169(5) 0.026(2) Uani 1 1 d . . . . .
H32A H 0.0555 0.8783 0.1517 0.031 Uiso 1 1 calc R U . . .
H32B H 0.0521 0.8705 0.0588 0.031 Uiso 1 1 calc R U . . .
O5 O 0.2771(3) 0.9461(5) 0.0598(4) 0.0248(14) Uani 1 1 d . . . . .
C26 C 0.3548(4) 0.6271(8) 0.0538(6) 0.032(2) Uani 1 1 d . . . . .
H26A H 0.3831 0.6279 0.1120 0.038 Uiso 1 1 calc R U . . .
H26B H 0.3800 0.6205 0.0190 0.038 Uiso 1 1 calc R U . . .
C21 C 0.0780(4) 0.6755(8) 0.1239(5) 0.030(2) Uani 1 1 d . . . . .
H21A H 0.0543 0.6649 0.0646 0.036 Uiso 1 1 calc R U . . .
H21B H 0.0479 0.6849 0.1516 0.036 Uiso 1 1 calc R U . . .
C27 C 0.3584(4) 0.8273(7) 0.0460(6) 0.029(2) Uani 1 1 d . . . . .
H27A H 0.3881 0.8173 0.0178 0.035 Uiso 1 1 calc R U . . .
H27B H 0.3821 0.8394 0.1051 0.035 Uiso 1 1 calc R U . . .
C25 C 0.3094(5) 0.5315(8) 0.0379(6) 0.029(2) Uani 1 1 d . . . . .
H25A H 0.2787 0.5355 -0.0189 0.035 Uiso 1 1 calc R U . . .
H25B H 0.3321 0.4609 0.0445 0.035 Uiso 1 1 calc R U . . .
O8 O 0.1530(4) 0.7401(7) -0.0831(4) 0.061(2) Uani 1 1 d . . . . .
O7 O 0.2823(4) 0.7691(6) 0.2531(4) 0.0492(19) Uani 1 1 d . . . . .
C33 C 0.3459(5) 0.7201(8) 0.2904(6) 0.040(3) Uani 1 1 d . . . . .
H33A H 0.3775 0.7713 0.2849 0.048 Uiso 1 1 calc R U . . .
H33B H 0.3483 0.6500 0.2629 0.048 Uiso 1 1 calc R U . . .
C37 C 0.0910(5) 0.7775(8) -0.1207(7) 0.046(3) Uani 1 1 d . . . . .
H37A H 0.0851 0.8470 -0.0950 0.055 Uiso 1 1 calc R U . . .
H37B H 0.0617 0.7219 -0.1146 0.055 Uiso 1 1 calc R U . . .
C23 C 0.2002(4) 0.4616(7) 0.1423(5) 0.034(2) Uani 1 1 d . . . . .
H23A H 0.1770 0.3938 0.1440 0.041 Uiso 1 1 calc R U . . .
H23B H 0.2293 0.4777 0.1987 0.041 Uiso 1 1 calc R U . . .
C30 C 0.1972(4) 1.0551(7) 0.0809(6) 0.031(2) Uani 1 1 d . . . . .
H30A H 0.2257 1.0644 0.1386 0.037 Uiso 1 1 calc R U . . .
H30B H 0.1724 1.1232 0.0634 0.037 Uiso 1 1 calc R U . . .
C22 C 0.1178(5) 0.5754(8) 0.1582(6) 0.029(2) Uani 1 1 d . . . . .
H22A H 0.1442 0.5880 0.2164 0.035 Uiso 1 1 calc R U . . .
H22B H 0.0911 0.5107 0.1553 0.035 Uiso 1 1 calc R U . . .
C36 C 0.2581(5) 0.7906(7) 0.3142(6) 0.045(3) Uani 1 1 d . . . . .
H36A H 0.2123 0.7830 0.2917 0.054 Uiso 1 1 calc R U . . .
H36B H 0.2688 0.8663 0.3355 0.054 Uiso 1 1 calc R U . . .
O2 O 0.1563(3) 0.5548(5) 0.1114(4) 0.0243(14) Uani 1 1 d . . . . .
C40 C 0.1777(5) 0.7103(8) -0.1473(5) 0.042(3) Uani 1 1 d . . . . .
H40A H 0.1709 0.6314 -0.1618 0.051 Uiso 1 1 calc R U . . .
H40B H 0.2226 0.7271 -0.1295 0.051 Uiso 1 1 calc R U . . .
C24 C 0.2355(4) 0.4450(7) 0.0871(6) 0.029(2) Uani 1 1 d . . . . .
H24A H 0.2594 0.3755 0.1013 0.035 Uiso 1 1 calc R U . . .
H24B H 0.2063 0.4398 0.0295 0.035 Uiso 1 1 calc R U . . .
C28 C 0.3149(5) 0.9247(8) 0.0092(6) 0.033(2) Uani 1 1 d . . . . .
H28A H 0.3396 0.9908 0.0081 0.040 Uiso 1 1 calc R U . . .
H28B H 0.2875 0.9075 -0.0478 0.040 Uiso 1 1 calc R U . . .
C29 C 0.2353(4) 1.0338(7) 0.0254(5) 0.028(2) Uani 1 1 d . . . . .
H29A H 0.2070 1.0143 -0.0307 0.034 Uiso 1 1 calc R U . . .
H29B H 0.2585 1.1009 0.0222 0.034 Uiso 1 1 calc R U . . .
C38 C 0.0792(5) 0.7967(9) -0.2146(6) 0.043(3) Uani 1 1 d . . . . .
H38A H 0.0495 0.7423 -0.2497 0.052 Uiso 1 1 calc R U . . .
H38B H 0.0634 0.8718 -0.2322 0.052 Uiso 1 1 calc R U . . .
C34 C 0.3569(5) 0.7003(9) 0.3806(7) 0.044(3) Uani 1 1 d . . . . .
H34A H 0.3837 0.7583 0.4156 0.052 Uiso 1 1 calc R U . . .
H34B H 0.3765 0.6277 0.3988 0.052 Uiso 1 1 calc R U . . .
C35 C 0.2877(4) 0.7046(5) 0.3839(5) 0.0368(19) Uani 1 1 d . . . . .
H35A H 0.2665 0.6324 0.3710 0.044 Uiso 1 1 calc R U . . .
H35B H 0.2882 0.7310 0.4376 0.044 Uiso 1 1 calc R U . . .
C39 C 0.1406(4) 0.7814(8) -0.2169(5) 0.075(3) Uani 1 1 d . . . . .
H39A H 0.1613 0.8536 -0.2130 0.090 Uiso 1 1 calc R U . . .
H39B H 0.1374 0.7465 -0.2694 0.090 Uiso 1 1 calc R U . . .
O6 O 0.1565(3) 0.9623(5) 0.0744(4) 0.0254(15) Uani 1 1 d . . . . .
C31 C 0.1248(4) 0.9685(7) 0.1318(6) 0.027(2) Uani 1 1 d . . . . .
H31A H 0.1013 1.0383 0.1240 0.032 Uiso 1 1 calc R U . . .
H31B H 0.1554 0.9665 0.1887 0.032 Uiso 1 1 calc R U . . .
Mn1 Mn 0.46703(10) 0.21887(3) 0.33501(13) 0.01453(10) Uani 1 1 d . . . . .
C5 C 0.3958(4) 0.2935(6) 0.3671(5) 0.0162(17) Uani 1 1 d . . . . .
C9 C 0.5392(4) 0.2868(7) 0.3042(5) 0.0189(19) Uani 1 1 d . . . . .
C10 C 0.5478(3) 0.1740(7) 0.3145(4) 0.0181(17) Uani 1 1 d . . . . .
C8 C 0.4777(4) 0.3121(7) 0.2383(5) 0.0173(17) Uani 1 1 d . . . . .
C4 C 0.3864(4) 0.1689(6) 0.3569(5) 0.0199(18) Uani 1 1 d . . . . .
C6 C 0.4919(4) 0.1178(7) 0.2547(5) 0.0184(18) Uani 1 1 d . . . . .
C19 C 0.5865(4) 0.3774(8) 0.3490(6) 0.031(2) Uani 1 1 d . . . . .
H19A H 0.6169 0.3860 0.3227 0.047 Uiso 1 1 calc R U . . .
H19B H 0.6078 0.3564 0.4065 0.047 Uiso 1 1 calc R U . . .
H19C H 0.5646 0.4472 0.3463 0.047 Uiso 1 1 calc R U . . .
C3 C 0.4402(4) 0.1168(7) 0.4142(6) 0.0199(19) Uani 1 1 d . . . . .
C1 C 0.4555(4) 0.3078(7) 0.4310(5) 0.0196(18) Uani 1 1 d . . . . .
C17 C 0.3897(4) 0.1857(9) 0.1357(5) 0.028(2) Uani 1 1 d . . . . .
H17A H 0.3984 0.1898 0.0852 0.042 Uiso 1 1 calc R U . . .
H17B H 0.3591 0.2420 0.1346 0.042 Uiso 1 1 calc R U . . .
H17C H 0.3732 0.1127 0.1402 0.042 Uiso 1 1 calc R U . . .
C2 C 0.4833(4) 0.2002(7) 0.4620(5) 0.0216(19) Uani 1 1 d . . . . .
C7 C 0.4499(4) 0.2053(6) 0.2097(5) 0.0172(17) Uani 1 1 d . . . . .
C11 C 0.4834(4) 0.4223(8) 0.4650(6) 0.029(2) Uani 1 1 d . . . . .
H11A H 0.4760 0.4378 0.5156 0.043 Uiso 1 1 calc R U . . .
H11B H 0.4636 0.4792 0.4243 0.043 Uiso 1 1 calc R U . . .
H11C H 0.5282 0.4219 0.4767 0.043 Uiso 1 1 calc R U . . .
C16 C 0.4825(5) -0.0075(8) 0.2409(6) 0.032(2) Uani 1 1 d . . . . .
H16A H 0.4382 -0.0248 0.2233 0.047 Uiso 1 1 calc R U . . .
H16B H 0.5052 -0.0463 0.2921 0.047 Uiso 1 1 calc R U . . .
H16C H 0.4981 -0.0307 0.1984 0.047 Uiso 1 1 calc R U . . .
C18 C 0.4492(4) 0.4226(7) 0.2070(6) 0.026(2) Uani 1 1 d . . . . .
H18A H 0.4636 0.4768 0.2513 0.040 Uiso 1 1 calc R U . . .
H18B H 0.4038 0.4169 0.1876 0.040 Uiso 1 1 calc R U . . .
H18C H 0.4616 0.4458 0.1617 0.040 Uiso 1 1 calc R U . . .
C13 C 0.3285(4) 0.1149(7) 0.2976(5) 0.0248(19) Uani 1 1 d . . . . .
H13A H 0.3399 0.0477 0.2756 0.037 Uiso 1 1 calc R U . . .
H13B H 0.3075 0.1657 0.2525 0.037 Uiso 1 1 calc R U . . .
H13C H 0.3005 0.0964 0.3263 0.037 Uiso 1 1 calc R U . . .
C20 C 0.6061(4) 0.1151(7) 0.3759(6) 0.032(2) Uani 1 1 d . . . . .
H20A H 0.6395 0.1160 0.3541 0.048 Uiso 1 1 calc R U . . .
H20B H 0.5956 0.0388 0.3834 0.048 Uiso 1 1 calc R U . . .
H20C H 0.6198 0.1535 0.4287 0.048 Uiso 1 1 calc R U . . .
C15 C 0.5462(4) 0.1820(8) 0.5325(5) 0.029(2) Uani 1 1 d . . . . .
H15A H 0.5732 0.2455 0.5363 0.044 Uiso 1 1 calc R U . . .
H15B H 0.5658 0.1154 0.5219 0.044 Uiso 1 1 calc R U . . .
H15C H 0.5394 0.1738 0.5842 0.044 Uiso 1 1 calc R U . . .
C14 C 0.4499(5) -0.0060(8) 0.4290(6) 0.030(2) Uani 1 1 d . . . . .
H14A H 0.4390 -0.0271 0.4760 0.045 Uiso 1 1 calc R U . . .
H14B H 0.4935 -0.0242 0.4404 0.045 Uiso 1 1 calc R U . . .
H14C H 0.4235 -0.0461 0.3802 0.045 Uiso 1 1 calc R U . . .
C12 C 0.3481(4) 0.3788(7) 0.3219(5) 0.024(2) Uani 1 1 d . . . . .
H12A H 0.3198 0.3478 0.2701 0.036 Uiso 1 1 calc R U . . .
H12B H 0.3691 0.4433 0.3107 0.036 Uiso 1 1 calc R U . . .
H12C H 0.3243 0.4007 0.3556 0.036 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O8 2.722(7) . ?
K1 O7 2.726(8) . ?
K1 O4 2.733(7) . ?
K1 O1 2.760(6) . ?
K1 O5 2.815(7) . ?
K1 O2 2.823(7) . ?
K1 O6 2.851(6) . ?
K1 O3 2.856(6) . ?
O1 C21 1.388(11) . ?
O1 C32 1.400(10) . ?
O4 C26 1.448(10) . ?
O4 C27 1.465(10) . ?
O3 C24 1.427(11) . ?
O3 C25 1.429(11) . ?
C32 C31 1.490(13) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
O5 C29 1.388(10) . ?
O5 C28 1.450(11) . ?
C26 C25 1.491(14) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C21 C22 1.482(14) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C27 C28 1.504(14) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
O8 C37 1.387(14) . ?
O8 C40 1.451(10) . ?
O7 C36 1.374(12) . ?
O7 C33 1.468(13) . ?
C33 C34 1.496(14) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C37 C38 1.553(13) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C23 O2 1.455(9) . ?
C23 C24 1.462(13) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C30 O6 1.418(11) . ?
C30 C29 1.523(12) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C22 O2 1.408(11) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C36 C35 1.532(11) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C40 C39 1.455(12) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C38 C39 1.418(14) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C34 C35 1.591(13) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
O6 C31 1.418(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
Mn1 C7 2.048(8) . ?
Mn1 C1 2.055(8) . ?
Mn1 C10 2.058(8) . ?
Mn1 C9 2.060(9) . ?
Mn1 C6 2.059(9) . ?
Mn1 C3 2.074(9) . ?
Mn1 C4 2.082(8) . ?
Mn1 C8 2.084(8) . ?
Mn1 C2 2.087(8) . ?
Mn1 C5 2.088(8) . ?
C5 C1 1.407(12) . ?
C5 C12 1.480(11) . ?
C5 C4 1.499(10) . ?
C9 C10 1.361(11) . ?
C9 C8 1.470(11) . ?
C9 C19 1.517(11) . ?
C10 C6 1.467(11) . ?
C10 C20 1.526(10) . ?
C8 C7 1.424(11) . ?
C8 C18 1.478(11) . ?
C4 C3 1.400(12) . ?
C4 C13 1.484(11) . ?
C6 C7 1.433(11) . ?
C6 C16 1.513(12) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C3 C2 1.424(12) . ?
C3 C14 1.487(12) . ?
C1 C2 1.441(12) . ?
C1 C11 1.527(11) . ?
C17 C7 1.504(11) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C2 C15 1.510(11) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 K1 O7 177.6(3) . . ?
O8 K1 O4 80.5(2) . . ?
O7 K1 O4 99.1(2) . . ?
O8 K1 O1 98.9(2) . . ?
O7 K1 O1 81.4(2) . . ?
O4 K1 O1 179.4(3) . . ?
O8 K1 O5 88.4(2) . . ?
O7 K1 O5 89.4(2) . . ?
O4 K1 O5 61.39(18) . . ?
O1 K1 O5 118.7(2) . . ?
O8 K1 O2 91.8(2) . . ?
O7 K1 O2 90.4(2) . . ?
O4 K1 O2 119.17(19) . . ?
O1 K1 O2 60.71(19) . . ?
O5 K1 O2 179.4(3) . . ?
O8 K1 O6 84.9(2) . . ?
O7 K1 O6 93.3(2) . . ?
O4 K1 O6 119.9(2) . . ?
O1 K1 O6 60.06(18) . . ?
O5 K1 O6 60.22(18) . . ?
O2 K1 O6 119.3(2) . . ?
O8 K1 O3 95.0(2) . . ?
O7 K1 O3 86.8(2) . . ?
O4 K1 O3 60.18(18) . . ?
O1 K1 O3 119.8(2) . . ?
O5 K1 O3 119.9(2) . . ?
O2 K1 O3 60.64(17) . . ?
O6 K1 O3 179.9(3) . . ?
C21 O1 C32 113.9(7) . . ?
C21 O1 K1 114.5(5) . . ?
C32 O1 K1 117.8(5) . . ?
C26 O4 C27 110.3(7) . . ?
C26 O4 K1 119.0(5) . . ?
C27 O4 K1 116.0(5) . . ?
C24 O3 C25 112.2(7) . . ?
C24 O3 K1 112.9(5) . . ?
C25 O3 K1 110.5(5) . . ?
O1 C32 C31 109.8(7) . . ?
O1 C32 H32A 109.7 . . ?
C31 C32 H32A 109.7 . . ?
O1 C32 H32B 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C29 O5 C28 109.9(6) . . ?
C29 O5 K1 113.3(4) . . ?
C28 O5 K1 111.9(5) . . ?
O4 C26 C25 106.8(7) . . ?
O4 C26 H26A 110.4 . . ?
C25 C26 H26A 110.4 . . ?
O4 C26 H26B 110.4 . . ?
C25 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
O1 C21 C22 110.5(7) . . ?
O1 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
O4 C27 C28 105.8(7) . . ?
O4 C27 H27A 110.6 . . ?
C28 C27 H27A 110.6 . . ?
O4 C27 H27B 110.6 . . ?
C28 C27 H27B 110.6 . . ?
H27A C27 H27B 108.7 . . ?
O3 C25 C26 109.0(7) . . ?
O3 C25 H25A 109.9 . . ?
C26 C25 H25A 109.9 . . ?
O3 C25 H25B 109.9 . . ?
C26 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
C37 O8 C40 109.4(7) . . ?
C37 O8 K1 122.5(6) . . ?
C40 O8 K1 127.8(6) . . ?
C36 O7 C33 110.1(7) . . ?
C36 O7 K1 127.6(6) . . ?
C33 O7 K1 119.6(6) . . ?
O7 C33 C34 106.2(9) . . ?
O7 C33 H33A 110.5 . . ?
C34 C33 H33A 110.5 . . ?
O7 C33 H33B 110.5 . . ?
C34 C33 H33B 110.5 . . ?
H33A C33 H33B 108.7 . . ?
O8 C37 C38 106.9(9) . . ?
O8 C37 H37A 110.3 . . ?
C38 C37 H37A 110.3 . . ?
O8 C37 H37B 110.3 . . ?
C38 C37 H37B 110.3 . . ?
H37A C37 H37B 108.6 . . ?
O2 C23 C24 109.2(7) . . ?
O2 C23 H23A 109.8 . . ?
C24 C23 H23A 109.8 . . ?
O2 C23 H23B 109.8 . . ?
C24 C23 H23B 109.8 . . ?
H23A C23 H23B 108.3 . . ?
O6 C30 C29 108.8(7) . . ?
O6 C30 H30A 109.9 . . ?
C29 C30 H30A 109.9 . . ?
O6 C30 H30B 109.9 . . ?
C29 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
O2 C22 C21 109.2(7) . . ?
O2 C22 H22A 109.8 . . ?
C21 C22 H22A 109.8 . . ?
O2 C22 H22B 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
O7 C36 C35 106.8(7) . . ?
O7 C36 H36A 110.4 . . ?
C35 C36 H36A 110.4 . . ?
O7 C36 H36B 110.4 . . ?
C35 C36 H36B 110.4 . . ?
H36A C36 H36B 108.6 . . ?
C22 O2 C23 114.1(7) . . ?
C22 O2 K1 112.8(5) . . ?
C23 O2 K1 112.2(5) . . ?
O8 C40 C39 102.4(7) . . ?
O8 C40 H40A 111.3 . . ?
C39 C40 H40A 111.3 . . ?
O8 C40 H40B 111.3 . . ?
C39 C40 H40B 111.3 . . ?
H40A C40 H40B 109.2 . . ?
O3 C24 C23 109.4(8) . . ?
O3 C24 H24A 109.8 . . ?
C23 C24 H24A 109.8 . . ?
O3 C24 H24B 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.3 . . ?
O5 C28 C27 108.9(7) . . ?
O5 C28 H28A 109.9 . . ?
C27 C28 H28A 109.9 . . ?
O5 C28 H28B 109.9 . . ?
C27 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
O5 C29 C30 108.3(7) . . ?
O5 C29 H29A 110.0 . . ?
C30 C29 H29A 110.0 . . ?
O5 C29 H29B 110.0 . . ?
C30 C29 H29B 110.0 . . ?
H29A C29 H29B 108.4 . . ?
C39 C38 C37 102.3(8) . . ?
C39 C38 H38A 111.3 . . ?
C37 C38 H38A 111.3 . . ?
C39 C38 H38B 111.3 . . ?
C37 C38 H38B 111.3 . . ?
H38A C38 H38B 109.2 . . ?
C33 C34 C35 103.9(8) . . ?
C33 C34 H34A 111.0 . . ?
C35 C34 H34A 111.0 . . ?
C33 C34 H34B 111.0 . . ?
C35 C34 H34B 111.0 . . ?
H34A C34 H34B 109.0 . . ?
C36 C35 C34 98.6(7) . . ?
C36 C35 H35A 112.0 . . ?
C34 C35 H35A 112.0 . . ?
C36 C35 H35B 112.0 . . ?
C34 C35 H35B 112.0 . . ?
H35A C35 H35B 109.7 . . ?
C38 C39 C40 109.2(7) . . ?
C38 C39 H39A 109.8 . . ?
C40 C39 H39A 109.8 . . ?
C38 C39 H39B 109.8 . . ?
C40 C39 H39B 109.8 . . ?
H39A C39 H39B 108.3 . . ?
C30 O6 C31 112.6(7) . . ?
C30 O6 K1 113.6(5) . . ?
C31 O6 K1 110.9(5) . . ?
O6 C31 C32 108.6(7) . . ?
O6 C31 H31A 110.0 . . ?
C32 C31 H31A 110.0 . . ?
O6 C31 H31B 110.0 . . ?
C32 C31 H31B 110.0 . . ?
H31A C31 H31B 108.4 . . ?
C7 Mn1 C1 148.5(3) . . ?
C7 Mn1 C10 68.8(3) . . ?
C1 Mn1 C10 130.8(3) . . ?
C7 Mn1 C9 68.0(3) . . ?
C1 Mn1 C9 110.5(3) . . ?
C10 Mn1 C9 38.6(3) . . ?
C7 Mn1 C6 40.8(3) . . ?
C1 Mn1 C6 170.1(3) . . ?
C10 Mn1 C6 41.8(3) . . ?
C9 Mn1 C6 67.6(3) . . ?
C7 Mn1 C3 130.8(3) . . ?
C1 Mn1 C3 67.8(3) . . ?
C10 Mn1 C3 116.9(3) . . ?
C9 Mn1 C3 148.2(3) . . ?
C6 Mn1 C3 108.33(9) . . ?
C7 Mn1 C4 109.0(3) . . ?
C1 Mn1 C4 67.9(3) . . ?
C10 Mn1 C4 148.34(11) . . ?
C9 Mn1 C4 172.0(3) . . ?
C6 Mn1 C4 115.3(3) . . ?
C3 Mn1 C4 39.4(3) . . ?
C7 Mn1 C8 40.3(3) . . ?
C1 Mn1 C8 116.80(10) . . ?
C10 Mn1 C8 68.4(3) . . ?
C9 Mn1 C8 41.5(3) . . ?
C6 Mn1 C8 68.7(3) . . ?
C3 Mn1 C8 169.1(3) . . ?
C4 Mn1 C8 131.4(3) . . ?
C7 Mn1 C2 169.33(13) . . ?
C1 Mn1 C2 40.7(3) . . ?
C10 Mn1 C2 108.9(3) . . ?
C9 Mn1 C2 117.2(3) . . ?
C6 Mn1 C2 130.6(3) . . ?
C3 Mn1 C2 40.0(3) . . ?
C4 Mn1 C2 67.2(3) . . ?
C8 Mn1 C2 149.6(3) . . ?
C7 Mn1 C5 116.3(3) . . ?
C1 Mn1 C5 39.7(3) . . ?
C10 Mn1 C5 168.3(3) . . ?
C9 Mn1 C5 131.67(11) . . ?
C6 Mn1 C5 148.7(3) . . ?
C3 Mn1 C5 68.6(3) . . ?
C4 Mn1 C5 42.1(3) . . ?
C8 Mn1 C5 108.1(3) . . ?
C2 Mn1 C5 68.1(3) . . ?
C1 C5 C12 129.5(7) . . ?
C1 C5 C4 105.4(7) . . ?
C12 C5 C4 125.0(7) . . ?
C1 C5 Mn1 68.9(5) . . ?
C12 C5 Mn1 129.9(6) . . ?
C4 C5 Mn1 68.7(4) . . ?
C10 C9 C8 110.6(7) . . ?
C10 C9 C19 126.5(7) . . ?
C8 C9 C19 122.7(7) . . ?
C10 C9 Mn1 70.6(5) . . ?
C8 C9 Mn1 70.1(5) . . ?
C19 C9 Mn1 129.0(6) . . ?
C9 C10 C6 108.3(7) . . ?
C9 C10 C20 126.2(7) . . ?
C6 C10 C20 125.5(7) . . ?
C9 C10 Mn1 70.8(5) . . ?
C6 C10 Mn1 69.2(5) . . ?
C20 C10 Mn1 126.9(6) . . ?
C7 C8 C9 105.0(7) . . ?
C7 C8 C18 126.2(7) . . ?
C9 C8 C18 128.9(7) . . ?
C7 C8 Mn1 68.5(4) . . ?
C9 C8 Mn1 68.4(5) . . ?
C18 C8 Mn1 127.0(6) . . ?
C3 C4 C13 127.9(7) . . ?
C3 C4 C5 107.9(7) . . ?
C13 C4 C5 124.1(7) . . ?
C3 C4 Mn1 70.0(5) . . ?
C13 C4 Mn1 128.0(6) . . ?
C5 C4 Mn1 69.1(4) . . ?
C7 C6 C10 106.2(7) . . ?
C7 C6 C16 127.2(8) . . ?
C10 C6 C16 126.5(8) . . ?
C7 C6 Mn1 69.2(5) . . ?
C10 C6 Mn1 69.1(5) . . ?
C16 C6 Mn1 128.6(7) . . ?
C9 C19 H19A 109.5 . . ?
C9 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C9 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 C3 C2 109.4(7) . . ?
C4 C3 C14 126.4(8) . . ?
C2 C3 C14 124.0(8) . . ?
C4 C3 Mn1 70.6(5) . . ?
C2 C3 Mn1 70.5(5) . . ?
C14 C3 Mn1 128.9(7) . . ?
C5 C1 C2 110.3(7) . . ?
C5 C1 C11 123.5(8) . . ?
C2 C1 C11 126.1(8) . . ?
C5 C1 Mn1 71.4(5) . . ?
C2 C1 Mn1 70.8(5) . . ?
C11 C1 Mn1 127.7(6) . . ?
C7 C17 H17A 109.5 . . ?
C7 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C7 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C2 C1 107.0(7) . . ?
C3 C2 C15 127.6(8) . . ?
C1 C2 C15 125.5(8) . . ?
C3 C2 Mn1 69.5(5) . . ?
C1 C2 Mn1 68.4(4) . . ?
C15 C2 Mn1 127.4(6) . . ?
C8 C7 C6 109.9(7) . . ?
C8 C7 C17 125.5(7) . . ?
C6 C7 C17 124.1(8) . . ?
C8 C7 Mn1 71.2(4) . . ?
C6 C7 Mn1 70.0(4) . . ?
C17 C7 Mn1 131.7(6) . . ?
C1 C11 H11A 109.5 . . ?
C1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C16 H16A 109.5 . . ?
C6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 C18 H18A 109.5 . . ?
C8 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C8 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 C13 H13A 109.5 . . ?
C4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C20 H20A 109.5 . . ?
C10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C2 C15 H15A 109.5 . . ?
C2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C3 C14 H14A 109.5 . . ?
C3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_refine_diff_density_max         0.212
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.041


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Tetrahydrofuran'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
