# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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 
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data_CYL078FMI
_database_code_depnum_ccdc_archive 'CCDC 1033329'
_audit_update_record             
;
2014-11-07 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H72 K2 O18, 2(C20 H54 Mn Si6)'
_chemical_formula_sum            'C76 H180 K2 Mn2 O18 Si12'
_chemical_formula_weight         1907.35

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'
Si Si 0.0817 0.0704 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.5416(7)
_cell_length_b                   16.0775(9)
_cell_length_c                   27.2358(15)
_cell_angle_alpha                87.7850(10)
_cell_angle_beta                 85.0576(10)
_cell_angle_gamma                79.8209(10)
_cell_volume                     5383.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9893
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.30

_exptl_crystal_description       Rod
_exptl_crystal_colour            Purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_F_000             2072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.499
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8201
_exptl_absorpt_correction_T_max  0.9500
_exptl_absorpt_process_details   'SADABS 2012/1 (Sheldrick, 2012)'

_exptl_special_details           
; 

Due to the disorder exhibited in the trimethyl silyl groups on one of the 
terminal groups of one of the molecules of interest, a series of restraints
were used that included SADI - restrained partial occupancy atom to have
the same distances to similar atoms, SIMU - similary thermal parameters for
overlapping or nearly overlapping atoms, ISOR - two atoms that due to their
proximity to one another were non-pos-definite when refined anisotropically,
and EADP - identical thermal parameters for nearly overlapping atoms.

;

_diffrn_ambient_temperature      90(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            49077
_diffrn_reflns_av_unetI/netI     0.0910
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         0.751
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             24703
_reflns_number_gt                15550
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Apex2 (2012.2-0) (Bruker, 2012)'
_computing_cell_refinement       'SAINT (8.34a) (Bruker, 2013)'
_computing_data_reduction        'SAINT (8.34a) (Bruker, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0513P)²] 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_number_reflns         24703
_refine_ls_number_parameters     1147
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1280
_refine_ls_wR_factor_gt          0.1110
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_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 0.53026(10) 0.74014(7) 0.57976(3) 0.0169(2) Uani 0.73 1 d . . P A 1
Mn1B Mn 0.5403(3) 0.7630(3) 0.59008(17) 0.0652(14) Uani 0.27 1 d . . P A 2
Mn2 Mn 0.42970(4) 0.76481(4) 0.91824(2) 0.03798(14) Uani 1 1 d . . . . .
C1 C 0.3602(5) 0.7904(2) 0.59763(14) 0.0149(8) Uani 0.73 1 d D . P A 1
Si1 Si 0.35755(9) 0.87416(7) 0.64332(4) 0.0177(2) Uani 0.73 1 d D . P A 1
Si2 Si 0.30258(9) 0.83103(7) 0.53914(4) 0.0172(2) Uani 0.73 1 d D . P A 1
Si3 Si 0.30080(9) 0.69934(7) 0.62527(4) 0.0195(2) Uani 0.73 1 d D . P A 1
C1B C 0.3706(13) 0.7802(5) 0.5958(3) 0.0149(8) Uani 0.27 1 d D . P A 2
Si1B Si 0.3496(2) 0.78362(18) 0.66420(10) 0.0175(6) Uani 0.27 1 d D . P A 2
Si2B Si 0.3364(2) 0.88587(19) 0.56540(11) 0.0190(6) Uani 0.27 1 d D . P A 2
Si3B Si 0.3014(3) 0.69907(19) 0.57156(12) 0.0275(8) Uani 0.27 1 d D . P A 2
C2 C 0.3831(7) 0.9792(3) 0.6159(2) 0.0242(13) Uani 0.73 1 d D U P A 1
H2A H 0.4551 0.9718 0.5979 0.036 Uiso 0.73 1 calc R U P A 1
H2B H 0.3799 1.0194 0.6423 0.036 Uiso 0.73 1 calc R U P A 1
H2C H 0.3275 1.0009 0.5932 0.036 Uiso 0.73 1 calc R U P A 1
C2B C 0.374(2) 0.9757(8) 0.5989(7) 0.027(3) Uani 0.27 1 d D U P A 2
H2B1 H 0.4502 0.9608 0.6070 0.040 Uiso 0.27 1 calc R U P A 2
H2B2 H 0.3269 0.9863 0.6293 0.040 Uiso 0.27 1 calc R U P A 2
H2B3 H 0.3659 1.0268 0.5777 0.040 Uiso 0.27 1 calc R U P A 2
C3 C 0.2216(3) 0.9038(3) 0.68082(19) 0.0321(11) Uani 0.73 1 d D U P A 1
H3A H 0.1646 0.9234 0.6585 0.048 Uiso 0.73 1 calc R U P A 1
H3B H 0.2259 0.9490 0.7033 0.048 Uiso 0.73 1 calc R U P A 1
H3C H 0.2045 0.8542 0.6999 0.048 Uiso 0.73 1 calc R U P A 1
C3B C 0.2154(7) 0.8491(8) 0.6888(5) 0.032(2) Uani 0.27 1 d D U P A 2
H3B1 H 0.2146 0.9087 0.6797 0.048 Uiso 0.27 1 calc R U P A 2
H3B2 H 0.2072 0.8426 0.7248 0.048 Uiso 0.27 1 calc R U P A 2
H3B3 H 0.1552 0.8296 0.6746 0.048 Uiso 0.27 1 calc R U P A 2
C4 C 0.4551(3) 0.8422(4) 0.69380(19) 0.0282(12) Uani 0.73 1 d D U P A 1
H4A H 0.4621 0.7813 0.7007 0.042 Uiso 0.73 1 calc R U P A 1
H4B H 0.4266 0.8730 0.7238 0.042 Uiso 0.73 1 calc R U P A 1
H4C H 0.5265 0.8559 0.6827 0.042 Uiso 0.73 1 calc R U P A 1
C4B C 0.4691(9) 0.8315(11) 0.6830(6) 0.0282(12) Uani 0.27 1 d D U P A 2
H4B1 H 0.5087 0.7935 0.7069 0.042 Uiso 0.27 1 calc R U P A 2
H4B2 H 0.4416 0.8864 0.6979 0.042 Uiso 0.27 1 calc R U P A 2
H4B3 H 0.5181 0.8390 0.6537 0.042 Uiso 0.27 1 calc R U P A 2
C5 C 0.2676(5) 0.7474(3) 0.49953(16) 0.0276(12) Uani 0.73 1 d D U P A 1
H5A H 0.3342 0.7088 0.4885 0.041 Uiso 0.73 1 calc R U P A 1
H5B H 0.2327 0.7744 0.4708 0.041 Uiso 0.73 1 calc R U P A 1
H5C H 0.2179 0.7156 0.5187 0.041 Uiso 0.73 1 calc R U P A 1
C5B C 0.2839(16) 0.7095(9) 0.5033(3) 0.032(3) Uani 0.27 1 d D U P A 2
H5B1 H 0.2523 0.6620 0.4931 0.048 Uiso 0.27 1 calc R U P A 2
H5B2 H 0.3548 0.7092 0.4851 0.048 Uiso 0.27 1 calc R U P A 2
H5B3 H 0.2355 0.7627 0.4963 0.048 Uiso 0.27 1 calc R U P A 2
C6 C 0.3941(10) 0.8856(9) 0.4960(3) 0.0238(19) Uani 0.73 1 d D U P A 1
H6A H 0.4147 0.9325 0.5128 0.036 Uiso 0.73 1 calc R U P A 1
H6B H 0.3559 0.9075 0.4670 0.036 Uiso 0.73 1 calc R U P A 1
H6C H 0.4596 0.8453 0.4856 0.036 Uiso 0.73 1 calc R U P A 1
C7 C 0.1702(4) 0.9085(5) 0.5484(3) 0.0245(16) Uani 0.73 1 d D U P A 1
H7A H 0.1130 0.8788 0.5631 0.037 Uiso 0.73 1 calc R U P A 1
H7B H 0.1496 0.9337 0.5165 0.037 Uiso 0.73 1 calc R U P A 1
H7C H 0.1795 0.9532 0.5703 0.037 Uiso 0.73 1 calc R U P A 1
C6B C 0.405(3) 0.897(3) 0.5021(7) 0.026(4) Uani 0.27 1 d D U P A 2
H6B1 H 0.4081 0.8450 0.4842 0.038 Uiso 0.27 1 calc R U P A 2
H6B2 H 0.4783 0.9080 0.5047 0.038 Uiso 0.27 1 calc R U P A 2
H6B3 H 0.3629 0.9445 0.4843 0.038 Uiso 0.27 1 calc R U P A 2
C7B C 0.1865(7) 0.9228(15) 0.5577(10) 0.025(3) Uani 0.27 1 d D U P A 2
H7B1 H 0.1597 0.8819 0.5383 0.038 Uiso 0.27 1 calc R U P A 2
H7B2 H 0.1761 0.9781 0.5407 0.038 Uiso 0.27 1 calc R U P A 2
H7B3 H 0.1461 0.9276 0.5903 0.038 Uiso 0.27 1 calc R U P A 2
C8 C 0.1480(3) 0.7170(3) 0.62938(19) 0.0318(12) Uani 0.73 1 d D U P A 1
H8A H 0.1189 0.7667 0.6492 0.048 Uiso 0.73 1 calc R U P A 1
H8B H 0.1226 0.6673 0.6449 0.048 Uiso 0.73 1 calc R U P A 1
H8C H 0.1229 0.7263 0.5962 0.048 Uiso 0.73 1 calc R U P A 1
C9 C 0.3457(6) 0.5958(3) 0.5918(2) 0.0332(15) Uani 0.73 1 d D U P A 1
H9A H 0.2924 0.5586 0.6001 0.050 Uiso 0.73 1 calc R U P A 1
H9B H 0.4168 0.5683 0.6019 0.050 Uiso 0.73 1 calc R U P A 1
H9C H 0.3509 0.6072 0.5562 0.050 Uiso 0.73 1 calc R U P A 1
C8B C 0.1595(6) 0.6993(10) 0.6003(5) 0.043(3) Uani 0.27 1 d D U P A 2
H8B1 H 0.1276 0.7563 0.6113 0.064 Uiso 0.27 1 calc R U P A 2
H8B2 H 0.1617 0.6597 0.6286 0.064 Uiso 0.27 1 calc R U P A 2
H8B3 H 0.1151 0.6820 0.5759 0.064 Uiso 0.27 1 calc R U P A 2
C9B C 0.377(2) 0.5864(6) 0.5784(8) 0.037(3) Uani 0.27 1 d D U P A 2
H9B1 H 0.3422 0.5484 0.5604 0.055 Uiso 0.27 1 calc R U P A 2
H9B2 H 0.3751 0.5694 0.6134 0.055 Uiso 0.27 1 calc R U P A 2
H9B3 H 0.4527 0.5832 0.5651 0.055 Uiso 0.27 1 calc R U P A 2
C10 C 0.3359(10) 0.6697(6) 0.6899(4) 0.0228(19) Uani 0.73 1 d D U P A 1
H10A H 0.4145 0.6507 0.6902 0.034 Uiso 0.73 1 calc R U P A 1
H10B H 0.2979 0.6240 0.7025 0.034 Uiso 0.73 1 calc R U P A 1
H10C H 0.3135 0.7190 0.7109 0.034 Uiso 0.73 1 calc R U P A 1
C10B C 0.355(3) 0.6785(17) 0.6958(12) 0.022(4) Uani 0.27 1 d D U P A 2
H10D H 0.4291 0.6467 0.6920 0.033 Uiso 0.27 1 calc R U P A 2
H10E H 0.3055 0.6472 0.6812 0.033 Uiso 0.27 1 calc R U P A 2
H10F H 0.3322 0.6862 0.7309 0.033 Uiso 0.27 1 calc R U P A 2
C11 C 0.7000(2) 0.69701(17) 0.56457(10) 0.0183(6) Uani 1 1 d . . . . .
Si11 Si 0.75552(6) 0.79169(5) 0.53977(3) 0.01928(18) Uani 1 1 d . . . . .
C12 C 0.7348(2) 0.8184(2) 0.47287(11) 0.0297(7) Uani 1 1 d . . . . .
H12A H 0.7689 0.7702 0.4527 0.045 Uiso 1 1 calc R U . . .
H12B H 0.7678 0.8678 0.4627 0.045 Uiso 1 1 calc R U . . .
H12C H 0.6568 0.8310 0.4685 0.045 Uiso 1 1 calc R U . . .
Si12 Si 0.70971(8) 0.61329(6) 0.51803(3) 0.0281(2) Uani 1 1 d . . . . .
C13 C 0.6962(3) 0.8926(2) 0.57192(12) 0.0356(8) Uani 1 1 d . . . . .
H13A H 0.6222 0.9123 0.5624 0.053 Uiso 1 1 calc R U . . .
H13B H 0.7411 0.9355 0.5625 0.053 Uiso 1 1 calc R U . . .
H13C H 0.6943 0.8825 0.6077 0.053 Uiso 1 1 calc R U . . .
Si13 Si 0.75724(6) 0.65662(5) 0.62330(3) 0.01847(17) Uani 1 1 d . . . . .
C14 C 0.9074(2) 0.7819(2) 0.54212(11) 0.0297(7) Uani 1 1 d . . . . .
H14A H 0.9256 0.7752 0.5765 0.045 Uiso 1 1 calc R U . . .
H14B H 0.9310 0.8330 0.5275 0.045 Uiso 1 1 calc R U . . .
H14C H 0.9444 0.7325 0.5236 0.045 Uiso 1 1 calc R U . . .
C15 C 0.6118(3) 0.6394(2) 0.46857(13) 0.0408(9) Uani 1 1 d . . . . .
H15A H 0.5371 0.6438 0.4835 0.061 Uiso 1 1 calc R U . . .
H15B H 0.6261 0.5947 0.4442 0.061 Uiso 1 1 calc R U . . .
H15C H 0.6213 0.6934 0.4523 0.061 Uiso 1 1 calc R U . . .
C16 C 0.6820(3) 0.5090(2) 0.54502(14) 0.0464(10) Uani 1 1 d . . . . .
H16A H 0.7376 0.4861 0.5675 0.070 Uiso 1 1 calc R U . . .
H16B H 0.6837 0.4693 0.5184 0.070 Uiso 1 1 calc R U . . .
H16C H 0.6102 0.5172 0.5632 0.070 Uiso 1 1 calc R U . . .
C17 C 0.8490(3) 0.5862(2) 0.48344(12) 0.0398(9) Uani 1 1 d . . . . .
H17A H 0.8667 0.6365 0.4653 0.060 Uiso 1 1 calc R U . . .
H17B H 0.8485 0.5412 0.4602 0.060 Uiso 1 1 calc R U . . .
H17C H 0.9036 0.5669 0.5070 0.060 Uiso 1 1 calc R U . . .
C18 C 0.6709(3) 0.5909(2) 0.66340(12) 0.0316(8) Uani 1 1 d . . . . .
H18A H 0.5998 0.6253 0.6725 0.047 Uiso 1 1 calc R U . . .
H18B H 0.7071 0.5716 0.6933 0.047 Uiso 1 1 calc R U . . .
H18C H 0.6610 0.5418 0.6451 0.047 Uiso 1 1 calc R U . . .
C19 C 0.8959(2) 0.58814(18) 0.61506(11) 0.0235(7) Uani 1 1 d . . . . .
H19A H 0.8920 0.5395 0.5951 0.035 Uiso 1 1 calc R U . . .
H19B H 0.9200 0.5682 0.6474 0.035 Uiso 1 1 calc R U . . .
H19C H 0.9476 0.6212 0.5984 0.035 Uiso 1 1 calc R U . . .
C20 C 0.7777(3) 0.74136(19) 0.66594(11) 0.0276(7) Uani 1 1 d . . . . .
H20A H 0.8276 0.7758 0.6492 0.041 Uiso 1 1 calc R U . . .
H20B H 0.8084 0.7149 0.6958 0.041 Uiso 1 1 calc R U . . .
H20C H 0.7076 0.7773 0.6749 0.041 Uiso 1 1 calc R U . . .
C21 C 0.2589(2) 0.78631(16) 0.93220(10) 0.0150(6) Uani 1 1 d . . . . .
Si21 Si 0.21924(7) 0.87888(5) 0.97280(3) 0.02172(18) Uani 1 1 d . . . . .
C22 C 0.2193(3) 0.98491(18) 0.94036(12) 0.0310(8) Uani 1 1 d . . . . .
H22A H 0.2920 0.9872 0.9246 0.046 Uiso 1 1 calc R U . . .
H22B H 0.1991 1.0299 0.9644 0.046 Uiso 1 1 calc R U . . .
H22C H 0.1667 0.9926 0.9152 0.046 Uiso 1 1 calc R U . . .
Si22 Si 0.21140(6) 0.80711(5) 0.86946(3) 0.02154(18) Uani 1 1 d . . . . .
C23 C 0.0769(3) 0.8875(2) 1.00393(13) 0.0367(9) Uani 1 1 d . . . . .
H23A H 0.0246 0.8919 0.9788 0.055 Uiso 1 1 calc R U . . .
H23B H 0.0604 0.9379 1.0242 0.055 Uiso 1 1 calc R U . . .
H23C H 0.0721 0.8372 1.0249 0.055 Uiso 1 1 calc R U . . .
Si23 Si 0.22094(6) 0.68877(5) 0.96247(3) 0.01884(17) Uani 1 1 d . . . . .
C24 C 0.3095(3) 0.8804(2) 1.02419(11) 0.0314(8) Uani 1 1 d . . . . .
H24A H 0.3237 0.8241 1.0399 0.047 Uiso 1 1 calc R U . . .
H24B H 0.2736 0.9216 1.0486 0.047 Uiso 1 1 calc R U . . .
H24C H 0.3784 0.8963 1.0109 0.047 Uiso 1 1 calc R U . . .
C25 C 0.0643(3) 0.8584(2) 0.86815(13) 0.0407(9) Uani 1 1 d . . . . .
H25A H 0.0184 0.8239 0.8877 0.061 Uiso 1 1 calc R U . . .
H25B H 0.0443 0.8632 0.8340 0.061 Uiso 1 1 calc R U . . .
H25C H 0.0537 0.9149 0.8820 0.061 Uiso 1 1 calc R U . . .
C26 C 0.2870(3) 0.8785(2) 0.82903(13) 0.0434(9) Uani 1 1 d . . . . .
H26A H 0.2915 0.9291 0.8471 0.065 Uiso 1 1 calc R U . . .
H26B H 0.2484 0.8951 0.7994 0.065 Uiso 1 1 calc R U . . .
H26C H 0.3605 0.8485 0.8195 0.065 Uiso 1 1 calc R U . . .
C27 C 0.2203(3) 0.7091(2) 0.83214(11) 0.0314(8) Uani 1 1 d . . . . .
H27A H 0.2961 0.6803 0.8280 0.047 Uiso 1 1 calc R U . . .
H27B H 0.1938 0.7251 0.7997 0.047 Uiso 1 1 calc R U . . .
H27C H 0.1757 0.6710 0.8494 0.047 Uiso 1 1 calc R U . . .
C28 C 0.0736(2) 0.6795(2) 0.95833(11) 0.0278(7) Uani 1 1 d . . . . .
H28A H 0.0267 0.7305 0.9714 0.042 Uiso 1 1 calc R U . . .
H28B H 0.0575 0.6299 0.9777 0.042 Uiso 1 1 calc R U . . .
H28C H 0.0605 0.6733 0.9238 0.042 Uiso 1 1 calc R U . . .
C29 C 0.2390(2) 0.67816(19) 1.03101(11) 0.0263(7) Uani 1 1 d . . . . .
H29A H 0.3154 0.6776 1.0364 0.039 Uiso 1 1 calc R U . . .
H29B H 0.2175 0.6253 1.0440 0.039 Uiso 1 1 calc R U . . .
H29C H 0.1934 0.7261 1.0480 0.039 Uiso 1 1 calc R U . . .
C30 C 0.2989(3) 0.58674(19) 0.93735(12) 0.0311(8) Uani 1 1 d . . . . .
H30A H 0.2849 0.5826 0.9028 0.047 Uiso 1 1 calc R U . . .
H30B H 0.2757 0.5392 0.9565 0.047 Uiso 1 1 calc R U . . .
H30C H 0.3768 0.5850 0.9397 0.047 Uiso 1 1 calc R U . . .
C31 C 0.6018(2) 0.74442(17) 0.90695(10) 0.0149(6) Uani 1 1 d . . . . .
Si31 Si 0.64106(6) 0.74314(5) 0.83950(3) 0.01870(17) Uani 1 1 d . . . . .
C32 C 0.5638(3) 0.68126(19) 0.80225(11) 0.0281(7) Uani 1 1 d . . . . .
H32A H 0.5744 0.6222 0.8140 0.042 Uiso 1 1 calc R U . . .
H32B H 0.5906 0.6838 0.7674 0.042 Uiso 1 1 calc R U . . .
H32C H 0.4863 0.7055 0.8059 0.042 Uiso 1 1 calc R U . . .
Si32 Si 0.63997(6) 0.83520(5) 0.93751(3) 0.01792(17) Uani 1 1 d . . . . .
C33 C 0.7891(2) 0.6965(2) 0.82313(11) 0.0333(8) Uani 1 1 d . . . . .
H33A H 0.8355 0.7265 0.8405 0.050 Uiso 1 1 calc R U . . .
H33B H 0.8059 0.7024 0.7875 0.050 Uiso 1 1 calc R U . . .
H33C H 0.8023 0.6365 0.8329 0.050 Uiso 1 1 calc R U . . .
Si33 Si 0.64613(6) 0.64052(5) 0.93853(3) 0.01931(18) Uani 1 1 d . . . . .
C34 C 0.6216(2) 0.85153(19) 0.80878(11) 0.0257(7) Uani 1 1 d . . . . .
H34A H 0.5447 0.8776 0.8129 0.039 Uiso 1 1 calc R U . . .
H34B H 0.6447 0.8464 0.7736 0.039 Uiso 1 1 calc R U . . .
H34C H 0.6652 0.8869 0.8239 0.039 Uiso 1 1 calc R U . . .
C35 C 0.6321(3) 0.8259(2) 1.00684(11) 0.0281(7) Uani 1 1 d . . . . .
H35A H 0.5588 0.8181 1.0194 0.042 Uiso 1 1 calc R U . . .
H35B H 0.6483 0.8776 1.0203 0.042 Uiso 1 1 calc R U . . .
H35C H 0.6851 0.7773 1.0170 0.042 Uiso 1 1 calc R U . . .
C36 C 0.5535(3) 0.94032(18) 0.92315(12) 0.0282(7) Uani 1 1 d . . . . .
H36A H 0.5505 0.9477 0.8874 0.042 Uiso 1 1 calc R U . . .
H36B H 0.5853 0.9859 0.9358 0.042 Uiso 1 1 calc R U . . .
H36C H 0.4799 0.9420 0.9388 0.042 Uiso 1 1 calc R U . . .
C37 C 0.7844(2) 0.8505(2) 0.92081(11) 0.0289(7) Uani 1 1 d . . . . .
H37A H 0.8344 0.7989 0.9293 0.043 Uiso 1 1 calc R U . . .
H37B H 0.7994 0.8979 0.9391 0.043 Uiso 1 1 calc R U . . .
H37C H 0.7945 0.8627 0.8853 0.043 Uiso 1 1 calc R U . . .
C38 C 0.5690(3) 0.6256(2) 0.99965(12) 0.0349(8) Uani 1 1 d . . . . .
H38A H 0.5302 0.6805 1.0113 0.052 Uiso 1 1 calc R U . . .
H38B H 0.6199 0.6003 1.0236 0.052 Uiso 1 1 calc R U . . .
H38C H 0.5165 0.5882 0.9958 0.052 Uiso 1 1 calc R U . . .
C39 C 0.6320(3) 0.54626(18) 0.90180(12) 0.0290(7) Uani 1 1 d . . . . .
H39A H 0.5571 0.5521 0.8927 0.043 Uiso 1 1 calc R U . . .
H39B H 0.6498 0.4944 0.9218 0.043 Uiso 1 1 calc R U . . .
H39C H 0.6818 0.5433 0.8719 0.043 Uiso 1 1 calc R U . . .
C40 C 0.7942(2) 0.6197(2) 0.95179(13) 0.0333(8) Uani 1 1 d . . . . .
H40A H 0.8395 0.6261 0.9212 0.050 Uiso 1 1 calc R U . . .
H40B H 0.8133 0.5620 0.9652 0.050 Uiso 1 1 calc R U . . .
H40C H 0.8064 0.6601 0.9758 0.050 Uiso 1 1 calc R U . . .
K41 K 0.81916(5) 0.16413(4) 0.70576(2) 0.01735(13) Uani 1 1 d . . . . .
C41 C 0.7821(2) 0.05248(18) 0.82193(11) 0.0247(7) Uani 1 1 d . . . . .
H41A H 0.7083 0.0543 0.8113 0.030 Uiso 1 1 calc R U . . .
H41B H 0.7800 0.0411 0.8580 0.030 Uiso 1 1 calc R U . . .
C42 C 0.8607(2) -0.01528(18) 0.79560(11) 0.0240(7) Uani 1 1 d . . . . .
H42A H 0.9356 -0.0129 0.8036 0.029 Uiso 1 1 calc R U . . .
H42B H 0.8439 -0.0715 0.8062 0.029 Uiso 1 1 calc R U . . .
O42 O 0.85264(15) -0.00306(12) 0.74390(7) 0.0210(4) Uani 1 1 d . . . . .
C43 C 0.9238(2) -0.06777(18) 0.71646(12) 0.0276(7) Uani 1 1 d . . . . .
H43A H 0.9085 -0.1241 0.7277 0.033 Uiso 1 1 calc R U . . .
H43B H 1.0003 -0.0656 0.7217 0.033 Uiso 1 1 calc R U . . .
C44 C 0.9057(2) -0.05381(18) 0.66324(12) 0.0272(7) Uani 1 1 d . . . . .
H44A H 0.9507 -0.1000 0.6438 0.033 Uiso 1 1 calc R U . . .
H44B H 0.8284 -0.0536 0.6582 0.033 Uiso 1 1 calc R U . . .
O44 O 0.93481(15) 0.02538(12) 0.64723(7) 0.0228(5) Uani 1 1 d . . . . .
C45 C 0.9126(2) 0.04547(19) 0.59734(11) 0.0254(7) Uani 1 1 d . . . . .
H45A H 0.8331 0.0562 0.5945 0.031 Uiso 1 1 calc R U . . .
H45B H 0.9456 -0.0025 0.5762 0.031 Uiso 1 1 calc R U . . .
C46 C 0.9588(2) 0.12229(19) 0.58092(11) 0.0260(7) Uani 1 1 d . . . . .
H46A H 1.0374 0.1130 0.5858 0.031 Uiso 1 1 calc R U . . .
H46B H 0.9499 0.1341 0.5454 0.031 Uiso 1 1 calc R U . . .
O46 O 0.90313(15) 0.19198(12) 0.60906(7) 0.0220(4) Uani 1 1 d . . . . .
C47 C 0.9435(2) 0.26794(18) 0.59531(11) 0.0249(7) Uani 1 1 d . . . . .
H47A H 0.9349 0.2815 0.5599 0.030 Uiso 1 1 calc R U . . .
H47B H 1.0217 0.2606 0.6007 0.030 Uiso 1 1 calc R U . . .
C48 C 0.8811(2) 0.33792(18) 0.62597(11) 0.0264(7) Uani 1 1 d . . . . .
H48A H 0.9049 0.3919 0.6155 0.032 Uiso 1 1 calc R U . . .
H48B H 0.8026 0.3438 0.6214 0.032 Uiso 1 1 calc R U . . .
O48 O 0.89906(15) 0.31975(12) 0.67684(7) 0.0218(4) Uani 1 1 d . . . . .
C49 C 0.8468(3) 0.38867(18) 0.70682(12) 0.0305(8) Uani 1 1 d . . . . .
H49A H 0.7688 0.4023 0.7010 0.037 Uiso 1 1 calc R U . . .
H49B H 0.8798 0.4393 0.6979 0.037 Uiso 1 1 calc R U . . .
C50 C 0.8591(3) 0.36551(19) 0.76010(12) 0.0284(7) Uani 1 1 d . . . . .
H50A H 0.9370 0.3482 0.7656 0.034 Uiso 1 1 calc R U . . .
H50B H 0.8290 0.4149 0.7807 0.034 Uiso 1 1 calc R U . . .
O50 O 0.80216(16) 0.29759(12) 0.77339(7) 0.0234(5) Uani 1 1 d . . . . .
C51 C 0.8001(3) 0.2773(2) 0.82502(11) 0.0269(7) Uani 1 1 d . . . . .
H51A H 0.7577 0.3252 0.8439 0.032 Uiso 1 1 calc R U . . .
H51B H 0.8749 0.2663 0.8356 0.032 Uiso 1 1 calc R U . . .
C52 C 0.7489(2) 0.20049(19) 0.83448(11) 0.0263(7) Uani 1 1 d . . . . .
H52A H 0.7404 0.1881 0.8703 0.032 Uiso 1 1 calc R U . . .
H52B H 0.6761 0.2099 0.8217 0.032 Uiso 1 1 calc R U . . .
O52 O 0.81753(15) 0.13156(12) 0.81024(7) 0.0216(4) Uani 1 1 d . . . . .
C53 C 0.5680(2) 0.1553(2) 0.64840(11) 0.0269(7) Uani 1 1 d . . . . .
H53A H 0.4965 0.1713 0.6671 0.032 Uiso 1 1 calc R U . . .
H53B H 0.5579 0.1228 0.6195 0.032 Uiso 1 1 calc R U . . .
C54 C 0.6127(2) 0.2336(2) 0.63147(11) 0.0263(7) Uani 1 1 d . . . . .
H54A H 0.6765 0.2175 0.6076 0.032 Uiso 1 1 calc R U . . .
H54B H 0.5569 0.2723 0.6142 0.032 Uiso 1 1 calc R U . . .
O54 O 0.64449(15) 0.27747(12) 0.67124(7) 0.0235(5) Uani 1 1 d . . . . .
C55 C 0.5596(2) 0.30895(19) 0.70814(11) 0.0248(7) Uani 1 1 d . . . . .
H55A H 0.5927 0.3226 0.7379 0.030 Uiso 1 1 calc R U . . .
H55B H 0.5161 0.2643 0.7175 0.030 Uiso 1 1 calc R U . . .
C56 C 0.4851(2) 0.38733(19) 0.69043(11) 0.0235(7) Uani 1 1 d . . . . .
H56A H 0.5290 0.4295 0.6765 0.028 Uiso 1 1 calc R U . . .
H56B H 0.4425 0.3723 0.6642 0.028 Uiso 1 1 calc R U . . .
O56 O 0.41327(15) 0.42258(12) 0.73090(7) 0.0232(5) Uani 1 1 d . . . . .
C57 C 0.4616(2) 0.47508(18) 0.76046(10) 0.0214(6) Uani 1 1 d . . . . .
H57A H 0.4656 0.5298 0.7431 0.026 Uiso 1 1 calc R U . . .
H57B H 0.5363 0.4473 0.7668 0.026 Uiso 1 1 calc R U . . .
C58 C 0.3927(2) 0.48926(17) 0.80838(11) 0.0218(6) Uani 1 1 d . . . . .
H58A H 0.4269 0.5235 0.8298 0.026 Uiso 1 1 calc R U . . .
H58B H 0.3205 0.5218 0.8017 0.026 Uiso 1 1 calc R U . . .
O58 O 0.37847(15) 0.41195(11) 0.83402(7) 0.0199(4) Uani 1 1 d . . . . .
C59 C 0.4728(2) 0.37084(18) 0.85679(11) 0.0227(7) Uani 1 1 d . . . . .
H59A H 0.4874 0.4052 0.8840 0.027 Uiso 1 1 calc R U . . .
H59B H 0.5369 0.3638 0.8324 0.027 Uiso 1 1 calc R U . . .
C60 C 0.4522(2) 0.28634(18) 0.87625(10) 0.0226(6) Uani 1 1 d . . . . .
H60A H 0.5132 0.2587 0.8952 0.027 Uiso 1 1 calc R U . . .
H60B H 0.3847 0.2933 0.8985 0.027 Uiso 1 1 calc R U . . .
O60 O 0.44191(16) 0.23541(12) 0.83569(7) 0.0215(4) Uani 1 1 d . . . . .
C61 C 0.4452(2) 0.14891(17) 0.85115(11) 0.0232(7) Uani 1 1 d . . . . .
H61A H 0.3880 0.1450 0.8781 0.028 Uiso 1 1 calc R U . . .
H61B H 0.5165 0.1259 0.8637 0.028 Uiso 1 1 calc R U . . .
C62 C 0.4274(2) 0.09868(19) 0.80836(11) 0.0240(7) Uani 1 1 d . . . . .
H62A H 0.4172 0.0413 0.8199 0.029 Uiso 1 1 calc R U . . .
H62B H 0.3609 0.1263 0.7930 0.029 Uiso 1 1 calc R U . . .
O62 O 0.51883(15) 0.09304(12) 0.77294(7) 0.0208(4) Uani 1 1 d . . . . .
C63 C 0.5041(2) 0.04376(18) 0.73251(11) 0.0218(6) Uani 1 1 d . . . . .
H63A H 0.4423 0.0732 0.7146 0.026 Uiso 1 1 calc R U . . .
H63B H 0.4870 -0.0115 0.7449 0.026 Uiso 1 1 calc R U . . .
C64 C 0.6059(2) 0.03003(18) 0.69807(11) 0.0236(7) Uani 1 1 d . . . . .
H64A H 0.6650 -0.0040 0.7158 0.028 Uiso 1 1 calc R U . . .
H64B H 0.5933 -0.0036 0.6701 0.028 Uiso 1 1 calc R U . . .
O64 O 0.64191(15) 0.10530(12) 0.67873(7) 0.0224(5) Uani 1 1 d . . . . .
K65 K 0.23979(5) 0.32783(4) 0.78915(2) 0.01849(14) Uani 1 1 d . . . . .
C65 C 0.1023(2) 0.12576(18) 0.82053(11) 0.0257(7) Uani 1 1 d . . . . .
H65A H 0.0450 0.0977 0.8378 0.031 Uiso 1 1 calc R U . . .
H65B H 0.1736 0.0896 0.8246 0.031 Uiso 1 1 calc R U . . .
C66 C 0.0841(2) 0.13786(19) 0.76708(11) 0.0261(7) Uani 1 1 d . . . . .
H66A H 0.0806 0.0829 0.7527 0.031 Uiso 1 1 calc R U . . .
H66B H 0.0143 0.1762 0.7630 0.031 Uiso 1 1 calc R U . . .
O66 O 0.17093(15) 0.17295(12) 0.74250(7) 0.0218(4) Uani 1 1 d . . . . .
C67 C 0.1614(2) 0.1822(2) 0.69072(11) 0.0259(7) Uani 1 1 d . . . . .
H67A H 0.0906 0.2171 0.6840 0.031 Uiso 1 1 calc R U . . .
H67B H 0.1663 0.1262 0.6760 0.031 Uiso 1 1 calc R U . . .
C68 C 0.2531(2) 0.2246(2) 0.66911(11) 0.0277(7) Uani 1 1 d . . . . .
H68A H 0.3229 0.1908 0.6781 0.033 Uiso 1 1 calc R U . . .
H68B H 0.2537 0.2259 0.6327 0.033 Uiso 1 1 calc R U . . .
O68 O 0.24499(15) 0.30892(13) 0.68570(7) 0.0237(5) Uani 1 1 d . . . . .
C69 C 0.1750(2) 0.3698(2) 0.65783(11) 0.0294(7) Uani 1 1 d . . . . .
H69A H 0.1017 0.3544 0.6593 0.035 Uiso 1 1 calc R U . . .
H69B H 0.2042 0.3702 0.6229 0.035 Uiso 1 1 calc R U . . .
C70 C 0.1676(3) 0.4546(2) 0.67847(12) 0.0306(8) Uani 1 1 d . . . . .
H70A H 0.2414 0.4672 0.6809 0.037 Uiso 1 1 calc R U . . .
H70B H 0.1285 0.4981 0.6566 0.037 Uiso 1 1 calc R U . . .
O70 O 0.11048(16) 0.45609(12) 0.72640(8) 0.0273(5) Uani 1 1 d . . . . .
C71 C 0.0931(3) 0.5378(2) 0.74708(13) 0.0361(8) Uani 1 1 d . . . . .
H71A H 0.0471 0.5787 0.7262 0.043 Uiso 1 1 calc R U . . .
H71B H 0.1635 0.5571 0.7484 0.043 Uiso 1 1 calc R U . . .
C72 C 0.0384(3) 0.5340(2) 0.79776(14) 0.0362(9) Uani 1 1 d . . . . .
H72A H 0.0218 0.5912 0.8118 0.043 Uiso 1 1 calc R U . . .
H72B H -0.0307 0.5126 0.7966 0.043 Uiso 1 1 calc R U . . .
O72 O 0.10903(16) 0.47891(13) 0.82773(8) 0.0286(5) Uani 1 1 d . . . . .
C73 C 0.0667(3) 0.4761(2) 0.87797(13) 0.0385(9) Uani 1 1 d . . . . .
H73A H -0.0026 0.4542 0.8804 0.046 Uiso 1 1 calc R U . . .
H73B H 0.0524 0.5337 0.8915 0.046 Uiso 1 1 calc R U . . .
C74 C 0.1481(3) 0.4197(2) 0.90665(12) 0.0352(8) Uani 1 1 d . . . . .
H74A H 0.2175 0.4415 0.9031 0.042 Uiso 1 1 calc R U . . .
H74B H 0.1219 0.4211 0.9420 0.042 Uiso 1 1 calc R U . . .
O74 O 0.16745(16) 0.33394(13) 0.89094(7) 0.0277(5) Uani 1 1 d . . . . .
C75 C 0.0889(3) 0.2860(2) 0.91287(12) 0.0347(8) Uani 1 1 d . . . . .
H75A H 0.0149 0.3137 0.9055 0.042 Uiso 1 1 calc R U . . .
H75B H 0.0921 0.2825 0.9491 0.042 Uiso 1 1 calc R U . . .
C76 C 0.1143(3) 0.2000(2) 0.89215(11) 0.0299(7) Uani 1 1 d . . . . .
H76A H 0.1903 0.1742 0.8973 0.036 Uiso 1 1 calc R U . . .
H76B H 0.0657 0.1637 0.9090 0.036 Uiso 1 1 calc R U . . .
O76 O 0.09932(16) 0.20650(12) 0.84074(7) 0.0237(5) 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 C11 2.129(3) . ?
Mn1 C1 2.164(6) . ?
Mn1B C1B 2.091(17) . ?
Mn1B C11 2.165(5) . ?
Mn1B Si1B 2.974(5) . ?
Mn1B Si11 3.021(5) . ?
Mn2 C21 2.112(3) . ?
Mn2 C31 2.122(3) . ?
C1 Si2 1.854(4) . ?
C1 Si3 1.862(4) . ?
C1 Si1 1.863(4) . ?
Si1 C2 1.888(5) . ?
Si1 C3 1.904(4) . ?
Si1 C4 1.914(5) . ?
Si2 C6 1.874(5) . ?
Si2 C5 1.888(4) . ?
Si2 C7 1.896(4) . ?
Si3 C10 1.875(8) . ?
Si3 C8 1.881(4) . ?
Si3 C9 1.901(5) . ?
C1B Si2B 1.857(7) . ?
C1B Si3B 1.859(7) . ?
C1B Si1B 1.861(7) . ?
Si1B C10B 1.860(16) . ?
Si1B C3B 1.904(4) . ?
Si1B C4B 1.915(5) . ?
Si2B C6B 1.874(6) . ?
Si2B C2B 1.888(5) . ?
Si2B C7B 1.896(5) . ?
Si3B C8B 1.881(5) . ?
Si3B C5B 1.888(5) . ?
Si3B C9B 1.901(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4B H4B1 0.9800 . ?
C4B H4B2 0.9800 . ?
C4B H4B3 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5B H5B1 0.9800 . ?
C5B H5B2 0.9800 . ?
C5B H5B3 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6B H6B1 0.9800 . ?
C6B H6B2 0.9800 . ?
C6B H6B3 0.9800 . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11 Si13 1.857(3) . ?
C11 Si11 1.863(3) . ?
C11 Si12 1.866(3) . ?
Si11 C13 1.876(3) . ?
Si11 C12 1.885(3) . ?
Si11 C14 1.890(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
Si12 C16 1.881(4) . ?
Si12 C15 1.886(3) . ?
Si12 C17 1.899(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
Si13 C19 1.887(3) . ?
Si13 C20 1.889(3) . ?
Si13 C18 1.896(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 Si22 1.857(3) . ?
C21 Si21 1.859(3) . ?
C21 Si23 1.861(3) . ?
Si21 C24 1.878(3) . ?
Si21 C22 1.890(3) . ?
Si21 C23 1.893(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Si22 C26 1.880(3) . ?
Si22 C25 1.886(3) . ?
Si22 C27 1.890(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
Si23 C30 1.876(3) . ?
Si23 C28 1.893(3) . ?
Si23 C29 1.897(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 Si31 1.860(3) . ?
C31 Si32 1.861(3) . ?
C31 Si33 1.866(3) . ?
Si31 C32 1.883(3) . ?
Si31 C34 1.889(3) . ?
Si31 C33 1.897(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Si32 C35 1.884(3) . ?
Si32 C37 1.886(3) . ?
Si32 C36 1.887(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
Si33 C38 1.881(3) . ?
Si33 C39 1.890(3) . ?
Si33 C40 1.891(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
K41 O64 2.7308(19) . ?
K41 O54 2.795(2) . ?
K41 O46 2.801(2) . ?
K41 O42 2.8180(19) . ?
K41 O50 2.849(2) . ?
K41 O52 2.873(2) . ?
K41 O44 2.890(2) . ?
K41 O48 2.912(2) . ?
K41 C54 3.428(3) . ?
C41 O52 1.435(3) . ?
C41 C42 1.494(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 O42 1.424(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
O42 C43 1.433(3) . ?
C43 C44 1.489(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 O44 1.428(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O44 C45 1.424(3) . ?
C45 C46 1.492(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 O46 1.424(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
O46 C47 1.428(3) . ?
C47 C48 1.491(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 O48 1.434(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
O48 C49 1.430(3) . ?
C49 C50 1.498(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 O50 1.426(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
O50 C51 1.430(3) . ?
C51 C52 1.493(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 O52 1.423(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 O64 1.416(3) . ?
C53 C54 1.507(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 O54 1.436(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O54 C55 1.437(3) . ?
C55 C56 1.519(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 O56 1.430(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
O56 C57 1.430(3) . ?
O56 K65 3.156(2) . ?
C57 C58 1.504(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 O58 1.433(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
O58 C59 1.428(3) . ?
O58 K65 2.7700(19) . ?
C59 C60 1.496(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 O60 1.428(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
O60 C61 1.432(3) . ?
O60 K65 3.052(2) . ?
C61 C62 1.497(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 O62 1.426(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
O62 C63 1.424(3) . ?
C63 C64 1.506(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 O64 1.431(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
K65 O68 2.839(2) . ?
K65 O74 2.842(2) . ?
K65 O72 2.861(2) . ?
K65 O70 2.971(2) . ?
K65 O76 3.076(2) . ?
K65 O66 3.123(2) . ?
C65 O76 1.423(3) . ?
C65 C66 1.493(4) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 O66 1.420(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
O66 C67 1.426(3) . ?
C67 C68 1.504(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 O68 1.429(3) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
O68 C69 1.435(3) . ?
C69 C70 1.480(4) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 O70 1.433(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
O70 C71 1.423(4) . ?
C71 C72 1.491(5) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 O72 1.423(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
O72 C73 1.426(4) . ?
C73 C74 1.494(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 O74 1.432(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
O74 C75 1.432(3) . ?
C75 C76 1.485(4) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 O76 1.426(3) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?

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
C11 Mn1 C1 176.44(13) . . ?
C1B Mn1B C11 152.9(3) . . ?
C11 Mn1B Si1B 150.1(2) . . ?
C1B Mn1B Si11 152.4(3) . . ?
Si1B Mn1B Si11 158.06(14) . . ?
C21 Mn2 C31 177.87(11) . . ?
Si2 C1 Si3 113.1(2) . . ?
Si2 C1 Si1 113.6(2) . . ?
Si3 C1 Si1 111.9(2) . . ?
Si2 C1 Mn1 106.9(2) . . ?
Si3 C1 Mn1 105.0(2) . . ?
Si1 C1 Mn1 105.6(2) . . ?
C1 Si1 C2 114.8(2) . . ?
C1 Si1 C3 114.1(3) . . ?
C2 Si1 C3 102.8(3) . . ?
C1 Si1 C4 113.9(2) . . ?
C2 Si1 C4 107.8(3) . . ?
C3 Si1 C4 102.0(2) . . ?
C1 Si2 C6 115.0(5) . . ?
C1 Si2 C5 114.67(19) . . ?
C6 Si2 C5 102.9(4) . . ?
C1 Si2 C7 113.5(3) . . ?
C6 Si2 C7 105.8(6) . . ?
C5 Si2 C7 103.6(3) . . ?
C1 Si3 C10 114.5(3) . . ?
C1 Si3 C8 114.0(2) . . ?
C10 Si3 C8 104.2(4) . . ?
C1 Si3 C9 115.1(2) . . ?
C10 Si3 C9 102.8(5) . . ?
C8 Si3 C9 105.0(3) . . ?
Si2B C1B Si3B 113.5(5) . . ?
Si2B C1B Si1B 113.0(5) . . ?
Si3B C1B Si1B 111.0(5) . . ?
Si2B C1B Mn1B 101.0(5) . . ?
Si3B C1B Mn1B 119.7(7) . . ?
Si1B C1B Mn1B 97.5(5) . . ?
C10B Si1B C1B 114.7(12) . . ?
C10B Si1B C3B 105.1(13) . . ?
C1B Si1B C3B 114.6(6) . . ?
C10B Si1B C4B 108.0(11) . . ?
C1B Si1B C4B 104.0(7) . . ?
C3B Si1B C4B 110.3(7) . . ?
C10B Si1B Mn1B 105.3(13) . . ?
C3B Si1B Mn1B 148.8(4) . . ?
C1B Si2B C6B 115.5(15) . . ?
C1B Si2B C2B 114.9(6) . . ?
C6B Si2B C2B 102.4(13) . . ?
C1B Si2B C7B 115.0(10) . . ?
C6B Si2B C7B 104.5(16) . . ?
C2B Si2B C7B 103.0(10) . . ?
C1B Si3B C8B 114.2(7) . . ?
C1B Si3B C5B 114.7(6) . . ?
C8B Si3B C5B 103.7(8) . . ?
C1B Si3B C9B 114.2(10) . . ?
C8B Si3B C9B 106.2(9) . . ?
C5B Si3B C9B 102.6(8) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2B C2B H2B1 109.5 . . ?
Si2B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
Si2B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1B C3B H3B1 109.5 . . ?
Si1B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
Si1B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1B C4B H4B1 109.5 . . ?
Si1B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
Si1B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si3B C5B H5B1 109.5 . . ?
Si3B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
Si3B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2B C6B H6B1 109.5 . . ?
Si2B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
Si2B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
Si2B C7B H7B1 109.5 . . ?
Si2B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
Si2B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si3B C8B H8B1 109.5 . . ?
Si3B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
Si3B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
Si3B C9B H9B1 109.5 . . ?
Si3B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
Si3B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1B C10B H10D 109.5 . . ?
Si1B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
Si1B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
Si13 C11 Si11 111.91(14) . . ?
Si13 C11 Si12 113.19(14) . . ?
Si11 C11 Si12 113.10(15) . . ?
Si13 C11 Mn1 107.96(13) . . ?
Si11 C11 Mn1 105.17(13) . . ?
Si12 C11 Mn1 104.78(13) . . ?
Si13 C11 Mn1B 101.99(18) . . ?
Si11 C11 Mn1B 96.91(17) . . ?
Si12 C11 Mn1B 118.30(16) . . ?
C11 Si11 C13 114.75(14) . . ?
C11 Si11 C12 114.80(14) . . ?
C13 Si11 C12 103.72(15) . . ?
C11 Si11 C14 114.08(13) . . ?
C13 Si11 C14 104.89(15) . . ?
C12 Si11 C14 103.25(14) . . ?
Si11 C12 H12A 109.5 . . ?
Si11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 Si12 C16 113.85(15) . . ?
C11 Si12 C15 114.57(14) . . ?
C16 Si12 C15 104.16(16) . . ?
C11 Si12 C17 113.93(14) . . ?
C16 Si12 C17 104.13(17) . . ?
C15 Si12 C17 105.06(16) . . ?
Si11 C13 H13A 109.5 . . ?
Si11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 Si13 C19 114.05(13) . . ?
C11 Si13 C20 114.64(13) . . ?
C19 Si13 C20 103.60(14) . . ?
C11 Si13 C18 114.71(14) . . ?
C19 Si13 C18 105.10(14) . . ?
C20 Si13 C18 103.43(14) . . ?
Si11 C14 H14A 109.5 . . ?
Si11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si12 C15 H15A 109.5 . . ?
Si12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si12 C16 H16A 109.5 . . ?
Si12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si12 C17 H17A 109.5 . . ?
Si12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si13 C18 H18A 109.5 . . ?
Si13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si13 C19 H19A 109.5 . . ?
Si13 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si13 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si13 C20 H20A 109.5 . . ?
Si13 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si13 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si22 C21 Si21 113.01(14) . . ?
Si22 C21 Si23 113.37(14) . . ?
Si21 C21 Si23 111.59(14) . . ?
Si22 C21 Mn2 102.62(12) . . ?
Si21 C21 Mn2 108.15(13) . . ?
Si23 C21 Mn2 107.42(12) . . ?
C21 Si21 C24 114.46(13) . . ?
C21 Si21 C22 114.73(13) . . ?
C24 Si21 C22 103.83(15) . . ?
C21 Si21 C23 113.41(14) . . ?
C24 Si21 C23 105.26(16) . . ?
C22 Si21 C23 103.98(14) . . ?
Si21 C22 H22A 109.5 . . ?
Si21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 Si22 C26 114.76(15) . . ?
C21 Si22 C25 114.61(14) . . ?
C26 Si22 C25 104.11(16) . . ?
C21 Si22 C27 114.27(13) . . ?
C26 Si22 C27 104.61(15) . . ?
C25 Si22 C27 103.12(16) . . ?
Si21 C23 H23A 109.5 . . ?
Si21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 Si23 C30 115.39(14) . . ?
C21 Si23 C28 113.78(13) . . ?
C30 Si23 C28 104.08(15) . . ?
C21 Si23 C29 114.63(13) . . ?
C30 Si23 C29 103.66(14) . . ?
C28 Si23 C29 103.91(14) . . ?
Si21 C24 H24A 109.5 . . ?
Si21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si22 C25 H25A 109.5 . . ?
Si22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si22 C26 H26A 109.5 . . ?
Si22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si22 C27 H27A 109.5 . . ?
Si22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si23 C28 H28A 109.5 . . ?
Si23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si23 C29 H29A 109.5 . . ?
Si23 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si23 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si23 C30 H30A 109.5 . . ?
Si23 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si23 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si31 C31 Si32 112.82(14) . . ?
Si31 C31 Si33 112.93(14) . . ?
Si32 C31 Si33 113.49(14) . . ?
Si31 C31 Mn2 108.71(12) . . ?
Si32 C31 Mn2 103.80(13) . . ?
Si33 C31 Mn2 104.15(12) . . ?
C31 Si31 C32 115.46(13) . . ?
C31 Si31 C34 113.72(13) . . ?
C32 Si31 C34 103.79(13) . . ?
C31 Si31 C33 113.68(13) . . ?
C32 Si31 C33 104.21(15) . . ?
C34 Si31 C33 104.77(15) . . ?
Si31 C32 H32A 109.5 . . ?
Si31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 Si32 C35 114.30(13) . . ?
C31 Si32 C37 114.05(14) . . ?
C35 Si32 C37 103.12(14) . . ?
C31 Si32 C36 113.94(13) . . ?
C35 Si32 C36 105.19(14) . . ?
C37 Si32 C36 105.12(14) . . ?
Si31 C33 H33A 109.5 . . ?
Si31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 Si33 C38 114.38(14) . . ?
C31 Si33 C39 113.91(13) . . ?
C38 Si33 C39 104.56(15) . . ?
C31 Si33 C40 114.13(13) . . ?
C38 Si33 C40 105.08(15) . . ?
C39 Si33 C40 103.63(15) . . ?
Si31 C34 H34A 109.5 . . ?
Si31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si32 C35 H35A 109.5 . . ?
Si32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si32 C36 H36A 109.5 . . ?
Si32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si32 C37 H37A 109.5 . . ?
Si32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si33 C38 H38A 109.5 . . ?
Si33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si33 C39 H39A 109.5 . . ?
Si33 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si33 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si33 C40 H40A 109.5 . . ?
Si33 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si33 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O64 K41 O54 60.23(6) . . ?
O64 K41 O46 94.93(6) . . ?
O54 K41 O46 79.99(6) . . ?
O64 K41 O42 77.67(6) . . ?
O54 K41 O42 136.12(6) . . ?
O46 K41 O42 117.75(6) . . ?
O64 K41 O50 122.55(6) . . ?
O54 K41 O50 79.38(6) . . ?
O46 K41 O50 117.65(6) . . ?
O42 K41 O50 117.77(6) . . ?
O64 K41 O52 104.60(6) . . ?
O54 K41 O52 117.47(6) . . ?
O46 K41 O52 158.49(6) . . ?
O42 K41 O52 59.48(6) . . ?
O50 K41 O52 58.49(6) . . ?
O64 K41 O44 82.52(6) . . ?
O54 K41 O44 121.83(6) . . ?
O46 K41 O44 59.14(6) . . ?
O42 K41 O44 58.61(6) . . ?
O50 K41 O44 154.44(6) . . ?
O52 K41 O44 114.01(6) . . ?
O64 K41 O48 130.07(6) . . ?
O54 K41 O48 73.01(6) . . ?
O46 K41 O48 58.78(6) . . ?
O42 K41 O48 150.88(6) . . ?
O50 K41 O48 58.98(6) . . ?
O52 K41 O48 112.01(6) . . ?
O44 K41 O48 110.50(6) . . ?
O64 K41 C54 43.62(7) . . ?
O54 K41 C54 24.04(6) . . ?
O46 K41 C54 69.52(6) . . ?
O42 K41 C54 120.67(7) . . ?
O50 K41 C54 103.40(7) . . ?
O52 K41 C54 131.47(7) . . ?
O44 K41 C54 98.75(7) . . ?
O48 K41 C54 86.45(7) . . ?
O52 C41 C42 107.9(2) . . ?
O52 C41 H41A 110.1 . . ?
C42 C41 H41A 110.1 . . ?
O52 C41 H41B 110.1 . . ?
C42 C41 H41B 110.1 . . ?
H41A C41 H41B 108.4 . . ?
O42 C42 C41 108.9(2) . . ?
O42 C42 H42A 109.9 . . ?
C41 C42 H42A 109.9 . . ?
O42 C42 H42B 109.9 . . ?
C41 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
C42 O42 C43 111.8(2) . . ?
C42 O42 K41 117.88(16) . . ?
C43 O42 K41 119.39(16) . . ?
O42 C43 C44 108.6(2) . . ?
O42 C43 H43A 110.0 . . ?
C44 C43 H43A 110.0 . . ?
O42 C43 H43B 110.0 . . ?
C44 C43 H43B 110.0 . . ?
H43A C43 H43B 108.4 . . ?
O44 C44 C43 108.8(2) . . ?
O44 C44 H44A 109.9 . . ?
C43 C44 H44A 109.9 . . ?
O44 C44 H44B 109.9 . . ?
C43 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
C45 O44 C44 111.8(2) . . ?
C45 O44 K41 106.95(15) . . ?
C44 O44 K41 112.50(16) . . ?
O44 C45 C46 108.9(2) . . ?
O44 C45 H45A 109.9 . . ?
C46 C45 H45A 109.9 . . ?
O44 C45 H45B 109.9 . . ?
C46 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
O46 C46 C45 108.7(2) . . ?
O46 C46 H46A 109.9 . . ?
C45 C46 H46A 109.9 . . ?
O46 C46 H46B 109.9 . . ?
C45 C46 H46B 109.9 . . ?
H46A C46 H46B 108.3 . . ?
C46 O46 C47 111.8(2) . . ?
C46 O46 K41 119.63(16) . . ?
C47 O46 K41 120.90(16) . . ?
O46 C47 C48 108.7(2) . . ?
O46 C47 H47A 110.0 . . ?
C48 C47 H47A 110.0 . . ?
O46 C47 H47B 110.0 . . ?
C48 C47 H47B 110.0 . . ?
H47A C47 H47B 108.3 . . ?
O48 C48 C47 109.4(2) . . ?
O48 C48 H48A 109.8 . . ?
C47 C48 H48A 109.8 . . ?
O48 C48 H48B 109.8 . . ?
C47 C48 H48B 109.8 . . ?
H48A C48 H48B 108.2 . . ?
C49 O48 C48 110.7(2) . . ?
C49 O48 K41 111.69(16) . . ?
C48 O48 K41 108.16(15) . . ?
O48 C49 C50 109.8(2) . . ?
O48 C49 H49A 109.7 . . ?
C50 C49 H49A 109.7 . . ?
O48 C49 H49B 109.7 . . ?
C50 C49 H49B 109.7 . . ?
H49A C49 H49B 108.2 . . ?
O50 C50 C49 108.8(2) . . ?
O50 C50 H50A 109.9 . . ?
C49 C50 H50A 109.9 . . ?
O50 C50 H50B 109.9 . . ?
C49 C50 H50B 109.9 . . ?
H50A C50 H50B 108.3 . . ?
C50 O50 C51 112.5(2) . . ?
C50 O50 K41 118.22(16) . . ?
C51 O50 K41 118.78(16) . . ?
O50 C51 C52 108.5(2) . . ?
O50 C51 H51A 110.0 . . ?
C52 C51 H51A 110.0 . . ?
O50 C51 H51B 110.0 . . ?
C52 C51 H51B 110.0 . . ?
H51A C51 H51B 108.4 . . ?
O52 C52 C51 108.1(2) . . ?
O52 C52 H52A 110.1 . . ?
C51 C52 H52A 110.1 . . ?
O52 C52 H52B 110.1 . . ?
C51 C52 H52B 110.1 . . ?
H52A C52 H52B 108.4 . . ?
C52 O52 C41 112.4(2) . . ?
C52 O52 K41 108.36(16) . . ?
C41 O52 K41 109.43(16) . . ?
O64 C53 C54 108.8(2) . . ?
O64 C53 H53A 109.9 . . ?
C54 C53 H53A 109.9 . . ?
O64 C53 H53B 109.9 . . ?
C54 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
O54 C54 C53 113.0(2) . . ?
O54 C54 K41 52.46(12) . . ?
C53 C54 K41 86.58(16) . . ?
O54 C54 H54A 109.0 . . ?
C53 C54 H54A 109.0 . . ?
K41 C54 H54A 76.9 . . ?
O54 C54 H54B 109.0 . . ?
C53 C54 H54B 109.0 . . ?
K41 C54 H54B 160.4 . . ?
H54A C54 H54B 107.8 . . ?
C54 O54 C55 116.1(2) . . ?
C54 O54 K41 103.50(16) . . ?
C55 O54 K41 115.35(16) . . ?
O54 C55 C56 112.4(2) . . ?
O54 C55 H55A 109.1 . . ?
C56 C55 H55A 109.1 . . ?
O54 C55 H55B 109.1 . . ?
C56 C55 H55B 109.1 . . ?
H55A C55 H55B 107.9 . . ?
O56 C56 C55 109.4(2) . . ?
O56 C56 H56A 109.8 . . ?
C55 C56 H56A 109.8 . . ?
O56 C56 H56B 109.8 . . ?
C55 C56 H56B 109.8 . . ?
H56A C56 H56B 108.2 . . ?
C56 O56 C57 112.8(2) . . ?
C56 O56 K65 123.80(16) . . ?
C57 O56 K65 114.60(15) . . ?
O56 C57 C58 108.2(2) . . ?
O56 C57 H57A 110.1 . . ?
C58 C57 H57A 110.1 . . ?
O56 C57 H57B 110.1 . . ?
C58 C57 H57B 110.1 . . ?
H57A C57 H57B 108.4 . . ?
O58 C58 C57 112.8(2) . . ?
O58 C58 H58A 109.0 . . ?
C57 C58 H58A 109.0 . . ?
O58 C58 H58B 109.0 . . ?
C57 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
C59 O58 C58 113.6(2) . . ?
C59 O58 K65 124.14(16) . . ?
C58 O58 K65 112.16(15) . . ?
O58 C59 C60 108.0(2) . . ?
O58 C59 H59A 110.1 . . ?
C60 C59 H59A 110.1 . . ?
O58 C59 H59B 110.1 . . ?
C60 C59 H59B 110.1 . . ?
H59A C59 H59B 108.4 . . ?
O60 C60 C59 108.8(2) . . ?
O60 C60 H60A 109.9 . . ?
C59 C60 H60A 109.9 . . ?
O60 C60 H60B 109.9 . . ?
C59 C60 H60B 109.9 . . ?
H60A C60 H60B 108.3 . . ?
C60 O60 C61 111.0(2) . . ?
C60 O60 K65 104.29(15) . . ?
C61 O60 K65 118.32(16) . . ?
O60 C61 C62 109.3(2) . . ?
O60 C61 H61A 109.8 . . ?
C62 C61 H61A 109.8 . . ?
O60 C61 H61B 109.8 . . ?
C62 C61 H61B 109.8 . . ?
H61A C61 H61B 108.3 . . ?
O62 C62 C61 109.7(2) . . ?
O62 C62 H62A 109.7 . . ?
C61 C62 H62A 109.7 . . ?
O62 C62 H62B 109.7 . . ?
C61 C62 H62B 109.7 . . ?
H62A C62 H62B 108.2 . . ?
C63 O62 C62 110.3(2) . . ?
O62 C63 C64 109.9(2) . . ?
O62 C63 H63A 109.7 . . ?
C64 C63 H63A 109.7 . . ?
O62 C63 H63B 109.7 . . ?
C64 C63 H63B 109.7 . . ?
H63A C63 H63B 108.2 . . ?
O64 C64 C63 115.4(2) . . ?
O64 C64 H64A 108.4 . . ?
C63 C64 H64A 108.4 . . ?
O64 C64 H64B 108.4 . . ?
C63 C64 H64B 108.4 . . ?
H64A C64 H64B 107.5 . . ?
C53 O64 C64 113.6(2) . . ?
C53 O64 K41 120.66(16) . . ?
C64 O64 K41 125.23(16) . . ?
O58 K65 O68 123.98(6) . . ?
O58 K65 O74 73.58(6) . . ?
O68 K65 O74 161.63(6) . . ?
O58 K65 O72 73.69(6) . . ?
O68 K65 O72 116.01(6) . . ?
O74 K65 O72 60.43(6) . . ?
O58 K65 O70 106.18(6) . . ?
O68 K65 O70 58.78(6) . . ?
O74 K65 O70 114.21(6) . . ?
O72 K65 O70 57.26(6) . . ?
O58 K65 O60 57.44(5) . . ?
O68 K65 O60 114.32(6) . . ?
O74 K65 O60 78.68(6) . . ?
O72 K65 O60 123.39(6) . . ?
O70 K65 O60 156.93(6) . . ?
O58 K65 O76 125.93(6) . . ?
O68 K65 O76 108.54(6) . . ?
O74 K65 O76 56.29(6) . . ?
O72 K65 O76 95.67(6) . . ?
O70 K65 O76 111.48(6) . . ?
O60 K65 O76 91.58(5) . . ?
O58 K65 O66 155.30(6) . . ?
O68 K65 O66 57.33(5) . . ?
O74 K65 O66 109.60(6) . . ?
O72 K65 O66 129.93(6) . . ?
O70 K65 O66 94.92(6) . . ?
O60 K65 O66 98.50(5) . . ?
O76 K65 O66 53.49(5) . . ?
O58 K65 O56 56.12(5) . . ?
O68 K65 O56 67.94(5) . . ?
O74 K65 O56 128.87(6) . . ?
O72 K65 O56 94.50(6) . . ?
O70 K65 O56 75.45(5) . . ?
O60 K65 O56 81.59(5) . . ?
O76 K65 O56 169.73(6) . . ?
O66 K65 O56 119.73(5) . . ?
O76 C65 C66 108.4(2) . . ?
O76 C65 H65A 110.0 . . ?
C66 C65 H65A 110.0 . . ?
O76 C65 H65B 110.0 . . ?
C66 C65 H65B 110.0 . . ?
H65A C65 H65B 108.4 . . ?
O66 C66 C65 109.0(2) . . ?
O66 C66 H66A 109.9 . . ?
C65 C66 H66A 109.9 . . ?
O66 C66 H66B 109.9 . . ?
C65 C66 H66B 109.9 . . ?
H66A C66 H66B 108.3 . . ?
C66 O66 C67 111.9(2) . . ?
C66 O66 K65 118.18(16) . . ?
C67 O66 K65 113.82(16) . . ?
O66 C67 C68 107.3(2) . . ?
O66 C67 H67A 110.3 . . ?
C68 C67 H67A 110.3 . . ?
O66 C67 H67B 110.3 . . ?
C68 C67 H67B 110.3 . . ?
H67A C67 H67B 108.5 . . ?
O68 C68 C67 112.8(2) . . ?
O68 C68 H68A 109.0 . . ?
C67 C68 H68A 109.0 . . ?
O68 C68 H68B 109.0 . . ?
C67 C68 H68B 109.0 . . ?
H68A C68 H68B 107.8 . . ?
C68 O68 C69 112.8(2) . . ?
C68 O68 K65 116.28(16) . . ?
C69 O68 K65 118.64(17) . . ?
O68 C69 C70 109.4(2) . . ?
O68 C69 H69A 109.8 . . ?
C70 C69 H69A 109.8 . . ?
O68 C69 H69B 109.8 . . ?
C70 C69 H69B 109.8 . . ?
H69A C69 H69B 108.2 . . ?
O70 C70 C69 108.8(2) . . ?
O70 C70 H70A 109.9 . . ?
C69 C70 H70A 109.9 . . ?
O70 C70 H70B 109.9 . . ?
C69 C70 H70B 109.9 . . ?
H70A C70 H70B 108.3 . . ?
C71 O70 C70 112.0(2) . . ?
C71 O70 K65 111.61(17) . . ?
C70 O70 K65 107.26(16) . . ?
O70 C71 C72 109.2(3) . . ?
O70 C71 H71A 109.8 . . ?
C72 C71 H71A 109.8 . . ?
O70 C71 H71B 109.8 . . ?
C72 C71 H71B 109.8 . . ?
H71A C71 H71B 108.3 . . ?
O72 C72 C71 108.7(3) . . ?
O72 C72 H72A 110.0 . . ?
C71 C72 H72A 110.0 . . ?
O72 C72 H72B 110.0 . . ?
C71 C72 H72B 110.0 . . ?
H72A C72 H72B 108.3 . . ?
C72 O72 C73 112.6(2) . . ?
C72 O72 K65 121.09(18) . . ?
C73 O72 K65 117.27(18) . . ?
O72 C73 C74 108.6(3) . . ?
O72 C73 H73A 110.0 . . ?
C74 C73 H73A 110.0 . . ?
O72 C73 H73B 110.0 . . ?
C74 C73 H73B 110.0 . . ?
H73A C73 H73B 108.3 . . ?
O74 C74 C73 112.8(3) . . ?
O74 C74 H74A 109.0 . . ?
C73 C74 H74A 109.0 . . ?
O74 C74 H74B 109.0 . . ?
C73 C74 H74B 109.0 . . ?
H74A C74 H74B 107.8 . . ?
C74 O74 C75 113.1(2) . . ?
C74 O74 K65 109.75(17) . . ?
C75 O74 K65 123.02(17) . . ?
O74 C75 C76 108.1(2) . . ?
O74 C75 H75A 110.1 . . ?
C76 C75 H75A 110.1 . . ?
O74 C75 H75B 110.1 . . ?
C76 C75 H75B 110.1 . . ?
H75A C75 H75B 108.4 . . ?
O76 C76 C75 108.7(3) . . ?
O76 C76 H76A 109.9 . . ?
C75 C76 H76A 109.9 . . ?
O76 C76 H76B 109.9 . . ?
C75 C76 H76B 109.9 . . ?
H76A C76 H76B 108.3 . . ?
C65 O76 C76 111.5(2) . . ?
C65 O76 K65 119.34(16) . . ?
C76 O76 K65 110.10(16) . . ?

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
Si2 C1 Si1 C2 -36.2(5) . . . . ?
Si3 C1 Si1 C2 -165.6(3) . . . . ?
Mn1 C1 Si1 C2 80.7(3) . . . . ?
Si2 C1 Si1 C3 82.2(3) . . . . ?
Si3 C1 Si1 C3 -47.3(3) . . . . ?
Mn1 C1 Si1 C3 -160.94(19) . . . . ?
Si2 C1 Si1 C4 -161.2(3) . . . . ?
Si3 C1 Si1 C4 69.4(4) . . . . ?
Mn1 C1 Si1 C4 -44.3(3) . . . . ?
Si3 C1 Si2 C6 -154.0(5) . . . . ?
Si1 C1 Si2 C6 77.2(5) . . . . ?
Mn1 C1 Si2 C6 -38.9(5) . . . . ?
Si3 C1 Si2 C5 -34.9(4) . . . . ?
Si1 C1 Si2 C5 -163.8(3) . . . . ?
Mn1 C1 Si2 C5 80.1(3) . . . . ?
Si3 C1 Si2 C7 83.9(4) . . . . ?
Si1 C1 Si2 C7 -44.9(4) . . . . ?
Mn1 C1 Si2 C7 -161.0(3) . . . . ?
Si2 C1 Si3 C10 -168.7(5) . . . . ?
Si1 C1 Si3 C10 -39.0(6) . . . . ?
Mn1 C1 Si3 C10 75.1(5) . . . . ?
Si2 C1 Si3 C8 -48.8(3) . . . . ?
Si1 C1 Si3 C8 80.9(3) . . . . ?
Mn1 C1 Si3 C8 -165.1(2) . . . . ?
Si2 C1 Si3 C9 72.5(4) . . . . ?
Si1 C1 Si3 C9 -157.8(3) . . . . ?
Mn1 C1 Si3 C9 -43.7(3) . . . . ?
Si2B C1B Si1B C10B 167.9(12) . . . . ?
Si3B C1B Si1B C10B 39.1(14) . . . . ?
Mn1B C1B Si1B C10B -86.7(11) . . . . ?
Si2B C1B Si1B C3B 46.2(9) . . . . ?
Si3B C1B Si1B C3B -82.6(8) . . . . ?
Mn1B C1B Si1B C3B 151.5(6) . . . . ?
Si2B C1B Si1B C4B -74.4(9) . . . . ?
Si3B C1B Si1B C4B 156.8(8) . . . . ?
Mn1B C1B Si1B C4B 31.0(6) . . . . ?
Si2B C1B Si1B Mn1B -105.3(7) . . . . ?
Si3B C1B Si1B Mn1B 125.8(8) . . . . ?
Si3B C1B Si2B C6B -76.1(15) . . . . ?
Si1B C1B Si2B C6B 156.4(14) . . . . ?
Mn1B C1B Si2B C6B 53.3(13) . . . . ?
Si3B C1B Si2B C2B 165.0(10) . . . . ?
Si1B C1B Si2B C2B 37.5(13) . . . . ?
Mn1B C1B Si2B C2B -65.6(10) . . . . ?
Si3B C1B Si2B C7B 45.7(11) . . . . ?
Si1B C1B Si2B C7B -81.8(10) . . . . ?
Mn1B C1B Si2B C7B 175.1(8) . . . . ?
Si2B C1B Si3B C8B -83.9(8) . . . . ?
Si1B C1B Si3B C8B 44.6(9) . . . . ?
Mn1B C1B Si3B C8B 156.9(6) . . . . ?
Si2B C1B Si3B C5B 35.5(11) . . . . ?
Si1B C1B Si3B C5B 164.1(8) . . . . ?
Mn1B C1B Si3B C5B -83.6(7) . . . . ?
Si2B C1B Si3B C9B 153.6(8) . . . . ?
Si1B C1B Si3B C9B -77.9(10) . . . . ?
Mn1B C1B Si3B C9B 34.4(8) . . . . ?
Si13 C11 Si11 C13 -76.63(19) . . . . ?
Si12 C11 Si11 C13 154.11(15) . . . . ?
Mn1 C11 Si11 C13 40.34(18) . . . . ?
Mn1B C11 Si11 C13 29.3(2) . . . . ?
Si13 C11 Si11 C12 163.33(14) . . . . ?
Si12 C11 Si11 C12 34.1(2) . . . . ?
Mn1 C11 Si11 C12 -79.71(16) . . . . ?
Mn1B C11 Si11 C12 -90.75(18) . . . . ?
Si13 C11 Si11 C14 44.4(2) . . . . ?
Si12 C11 Si11 C14 -84.83(18) . . . . ?
Mn1 C11 Si11 C14 161.40(13) . . . . ?
Mn1B C11 Si11 C14 150.36(17) . . . . ?
Si13 C11 Si11 Mn1B -105.9(2) . . . . ?
Si12 C11 Si11 Mn1B 124.8(2) . . . . ?
Mn1 C11 Si11 Mn1B 11.04(12) . . . . ?
Si13 C11 Si12 C16 39.3(2) . . . . ?
Si11 C11 Si12 C16 167.87(16) . . . . ?
Mn1 C11 Si12 C16 -78.13(18) . . . . ?
Mn1B C11 Si12 C16 -79.9(2) . . . . ?
Si13 C11 Si12 C15 159.00(16) . . . . ?
Si11 C11 Si12 C15 -72.4(2) . . . . ?
Mn1 C11 Si12 C15 41.62(19) . . . . ?
Mn1B C11 Si12 C15 39.8(3) . . . . ?
Si13 C11 Si12 C17 -79.97(19) . . . . ?
Si11 C11 Si12 C17 48.6(2) . . . . ?
Mn1 C11 Si12 C17 162.64(14) . . . . ?
Mn1B C11 Si12 C17 160.9(2) . . . . ?
Si11 C11 Si13 C19 -81.23(18) . . . . ?
Si12 C11 Si13 C19 47.99(19) . . . . ?
Mn1 C11 Si13 C19 163.49(12) . . . . ?
Mn1B C11 Si13 C19 176.17(15) . . . . ?
Si11 C11 Si13 C20 38.0(2) . . . . ?
Si12 C11 Si13 C20 167.19(15) . . . . ?
Mn1 C11 Si13 C20 -77.30(17) . . . . ?
Mn1B C11 Si13 C20 -64.62(19) . . . . ?
Si11 C11 Si13 C18 157.48(15) . . . . ?
Si12 C11 Si13 C18 -73.30(19) . . . . ?
Mn1 C11 Si13 C18 42.20(19) . . . . ?
Mn1B C11 Si13 C18 54.9(2) . . . . ?
Si22 C21 Si21 C24 -155.16(15) . . . . ?
Si23 C21 Si21 C24 75.67(18) . . . . ?
Mn2 C21 Si21 C24 -42.27(18) . . . . ?
Si22 C21 Si21 C22 -35.3(2) . . . . ?
Si23 C21 Si21 C22 -164.42(14) . . . . ?
Mn2 C21 Si21 C22 77.65(16) . . . . ?
Si22 C21 Si21 C23 84.04(18) . . . . ?
Si23 C21 Si21 C23 -45.13(19) . . . . ?
Mn2 C21 Si21 C23 -163.07(14) . . . . ?
Si21 C21 Si22 C26 72.83(19) . . . . ?
Si23 C21 Si22 C26 -158.92(16) . . . . ?
Mn2 C21 Si22 C26 -43.40(18) . . . . ?
Si21 C21 Si22 C25 -47.6(2) . . . . ?
Si23 C21 Si22 C25 80.65(19) . . . . ?
Mn2 C21 Si22 C25 -163.83(14) . . . . ?
Si21 C21 Si22 C27 -166.32(14) . . . . ?
Si23 C21 Si22 C27 -38.07(19) . . . . ?
Mn2 C21 Si22 C27 77.45(16) . . . . ?
Si22 C21 Si23 C30 72.85(18) . . . . ?
Si21 C21 Si23 C30 -158.18(15) . . . . ?
Mn2 C21 Si23 C30 -39.80(18) . . . . ?
Si22 C21 Si23 C28 -47.39(19) . . . . ?
Si21 C21 Si23 C28 81.59(17) . . . . ?
Mn2 C21 Si23 C28 -160.03(13) . . . . ?
Si22 C21 Si23 C29 -166.80(14) . . . . ?
Si21 C21 Si23 C29 -37.82(19) . . . . ?
Mn2 C21 Si23 C29 80.56(16) . . . . ?
Si32 C31 Si31 C32 -158.40(14) . . . . ?
Si33 C31 Si31 C32 71.24(18) . . . . ?
Mn2 C31 Si31 C32 -43.82(18) . . . . ?
Si32 C31 Si31 C34 -38.56(19) . . . . ?
Si33 C31 Si31 C34 -168.91(14) . . . . ?
Mn2 C31 Si31 C34 76.02(16) . . . . ?
Si32 C31 Si31 C33 81.23(18) . . . . ?
Si33 C31 Si31 C33 -49.13(19) . . . . ?
Mn2 C31 Si31 C33 -164.20(14) . . . . ?
Si31 C31 Si32 C35 -166.49(14) . . . . ?
Si33 C31 Si32 C35 -36.4(2) . . . . ?
Mn2 C31 Si32 C35 76.00(16) . . . . ?
Si31 C31 Si32 C37 -48.19(19) . . . . ?
Si33 C31 Si32 C37 81.89(17) . . . . ?
Mn2 C31 Si32 C37 -165.69(12) . . . . ?
Si31 C31 Si32 C36 72.51(18) . . . . ?
Si33 C31 Si32 C36 -157.41(14) . . . . ?
Mn2 C31 Si32 C36 -45.00(16) . . . . ?
Si31 C31 Si33 C38 -159.21(15) . . . . ?
Si32 C31 Si33 C38 70.77(18) . . . . ?
Mn2 C31 Si33 C38 -41.43(17) . . . . ?
Si31 C31 Si33 C39 -39.02(19) . . . . ?
Si32 C31 Si33 C39 -169.04(15) . . . . ?
Mn2 C31 Si33 C39 78.75(16) . . . . ?
Si31 C31 Si33 C40 79.73(18) . . . . ?
Si32 C31 Si33 C40 -50.3(2) . . . . ?
Mn2 C31 Si33 C40 -162.50(14) . . . . ?
O52 C41 C42 O42 -66.7(3) . . . . ?
C41 C42 O42 C43 -178.2(2) . . . . ?
C41 C42 O42 K41 37.8(3) . . . . ?
C42 O42 C43 C44 176.5(2) . . . . ?
K41 O42 C43 C44 -40.1(3) . . . . ?
O42 C43 C44 O44 63.2(3) . . . . ?
C43 C44 O44 C45 -176.0(2) . . . . ?
C43 C44 O44 K41 -55.7(3) . . . . ?
C44 O44 C45 C46 -172.2(2) . . . . ?
K41 O44 C45 C46 64.3(2) . . . . ?
O44 C45 C46 O46 -64.7(3) . . . . ?
C45 C46 O46 C47 179.9(2) . . . . ?
C45 C46 O46 K41 30.2(3) . . . . ?
C46 O46 C47 C48 179.6(2) . . . . ?
K41 O46 C47 C48 -31.1(3) . . . . ?
O46 C47 C48 O48 62.9(3) . . . . ?
C47 C48 O48 C49 175.6(2) . . . . ?
C47 C48 O48 K41 -61.7(2) . . . . ?
C48 O48 C49 C50 175.4(2) . . . . ?
K41 O48 C49 C50 54.8(3) . . . . ?
O48 C49 C50 O50 -64.8(3) . . . . ?
C49 C50 O50 C51 -173.9(2) . . . . ?
C49 C50 O50 K41 41.8(3) . . . . ?
C50 O50 C51 C52 -174.4(2) . . . . ?
K41 O50 C51 C52 -30.2(3) . . . . ?
O50 C51 C52 O52 64.8(3) . . . . ?
C51 C52 O52 C41 173.0(2) . . . . ?
C51 C52 O52 K41 -65.9(2) . . . . ?
C42 C41 O52 C52 -178.8(2) . . . . ?
C42 C41 O52 K41 60.8(2) . . . . ?
O64 C53 C54 O54 -50.9(3) . . . . ?
O64 C53 C54 K41 -4.4(2) . . . . ?
C53 C54 O54 C55 -61.6(3) . . . . ?
K41 C54 O54 C55 -127.5(2) . . . . ?
C53 C54 O54 K41 65.9(2) . . . . ?
C54 O54 C55 C56 -75.2(3) . . . . ?
K41 O54 C55 C56 163.49(19) . . . . ?
O54 C55 C56 O56 -171.3(2) . . . . ?
C55 C56 O56 C57 82.6(3) . . . . ?
C55 C56 O56 K65 -63.0(3) . . . . ?
C56 O56 C57 C58 -164.9(2) . . . . ?
K65 O56 C57 C58 -16.0(3) . . . . ?
O56 C57 C58 O58 56.4(3) . . . . ?
C57 C58 O58 C59 74.3(3) . . . . ?
C57 C58 O58 K65 -72.7(2) . . . . ?
C58 O58 C59 C60 -172.6(2) . . . . ?
K65 O58 C59 C60 -30.1(3) . . . . ?
O58 C59 C60 O60 65.3(3) . . . . ?
C59 C60 O60 C61 167.7(2) . . . . ?
C59 C60 O60 K65 -63.8(2) . . . . ?
C60 O60 C61 C62 176.6(2) . . . . ?
K65 O60 C61 C62 56.1(3) . . . . ?
O60 C61 C62 O62 68.8(3) . . . . ?
C61 C62 O62 C63 178.7(2) . . . . ?
C62 O62 C63 C64 -173.8(2) . . . . ?
O62 C63 C64 O64 -57.4(3) . . . . ?
C54 C53 O64 C64 178.4(2) . . . . ?
C54 C53 O64 K41 6.5(3) . . . . ?
C63 C64 O64 C53 -64.1(3) . . . . ?
C63 C64 O64 K41 107.4(2) . . . . ?
O76 C65 C66 O66 63.5(3) . . . . ?
C65 C66 O66 C67 177.1(2) . . . . ?
C65 C66 O66 K65 -47.7(3) . . . . ?
C66 O66 C67 C68 176.6(2) . . . . ?
K65 O66 C67 C68 39.3(3) . . . . ?
O66 C67 C68 O68 -65.2(3) . . . . ?
C67 C68 O68 C69 -83.7(3) . . . . ?
C67 C68 O68 K65 58.3(3) . . . . ?
C68 O68 C69 C70 177.8(2) . . . . ?
K65 O68 C69 C70 36.8(3) . . . . ?
O68 C69 C70 O70 -67.9(3) . . . . ?
C69 C70 O70 C71 -175.6(2) . . . . ?
C69 C70 O70 K65 61.7(2) . . . . ?
C70 O70 C71 C72 -177.2(2) . . . . ?
K65 O70 C71 C72 -56.9(3) . . . . ?
O70 C71 C72 O72 63.1(3) . . . . ?
C71 C72 O72 C73 175.7(3) . . . . ?
C71 C72 O72 K65 -38.1(3) . . . . ?
C72 O72 C73 C74 -177.8(3) . . . . ?
K65 O72 C73 C74 34.6(3) . . . . ?
O72 C73 C74 O74 -63.3(3) . . . . ?
C73 C74 O74 C75 -83.6(3) . . . . ?
C73 C74 O74 K65 57.9(3) . . . . ?
C74 O74 C75 C76 177.4(3) . . . . ?
K65 O74 C75 C76 41.8(3) . . . . ?
O74 C75 C76 O76 -65.0(3) . . . . ?
C66 C65 O76 C76 179.0(2) . . . . ?
C66 C65 O76 K65 -50.8(3) . . . . ?
C75 C76 O76 C65 -169.0(2) . . . . ?
C75 C76 O76 K65 56.2(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C41 H41A O62 0.99 2.64 3.611(4) 167 .
C64 H64A O42 0.99 2.54 3.384(3) 143 .
C70 H70A O56 0.99 2.63 3.455(4) 141 .
C74 H74A O58 0.99 2.63 3.344(4) 129 .
C74 H74A O58 0.99 2.63 3.344(4) 129 .
C70 H70A O56 0.99 2.63 3.455(4) 141 .
C64 H64A O42 0.99 2.54 3.384(3) 143 .
C41 H41A O62 0.99 2.64 3.611(4) 167 .

_refine_diff_density_max         1.630
_refine_diff_density_min         -1.534
_refine_diff_density_rms         0.077

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_CYL090FMI
_database_code_depnum_ccdc_archive 'CCDC 1033330'
_audit_update_record             
;
2014-11-07 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H40 K O10, C20 H54 Mn Si6'
_chemical_formula_sum            'C40 H94 K Mn O10 Si6'
_chemical_formula_weight         997.73

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'
Si Si 0.0817 0.0704 '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           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   18.4983(10)
_cell_length_b                   14.4287(8)
_cell_length_c                   21.2812(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.8210(10)
_cell_angle_gamma                90
_cell_volume                     5679.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9919
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      30.55

_exptl_crystal_description       Block
_exptl_crystal_colour            Violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_F_000             2168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.136
_exptl_absorpt_coefficient_mu    0.477
_shelx_estimated_absorpt_T_min   0.863
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8081
_exptl_absorpt_correction_T_max  0.9208
_exptl_absorpt_process_details   'SADABS 2014/2 (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(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            31846
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.705
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8283
_reflns_number_gt                7160
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Apex2 (2013.10-2) (Bruker, 2013)'
_computing_cell_refinement       'SAINT (8.34a) (Bruker, 2013)'
_computing_data_reduction        'SAINT (8.34a) (Bruker, 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0386P)²+3.0362P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8283
_refine_ls_number_parameters     320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0751
_refine_ls_wR_factor_gt          0.0713
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_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 0.2500 0.7500 0.2500 0.01491(5) Uani 1 2 d S . P . .
Si1 Si 0.33529(2) 0.73349(2) 0.38038(2) 0.01910(7) Uani 1 1 d . . . . .
Si2 Si 0.39398(2) 0.86824(2) 0.28090(2) 0.01409(6) Uani 1 1 d . . . . .
Si3 Si 0.40391(2) 0.65598(2) 0.25872(2) 0.01668(6) Uani 1 1 d . . . . .
C1 C 0.35278(5) 0.75255(6) 0.29546(5) 0.01419(18) Uani 1 1 d . . . . .
C2 C 0.41724(7) 0.69005(10) 0.42649(6) 0.0293(3) Uani 1 1 d . . . . .
H2A H 0.4321 0.6297 0.4099 0.049(5) Uiso 1 1 calc R . . . .
H2B H 0.4048 0.6836 0.4709 0.041(4) Uiso 1 1 calc R . . . .
H2C H 0.4570 0.7344 0.4224 0.038(4) Uiso 1 1 calc R . . . .
C3 C 0.26088(7) 0.64779(10) 0.39749(6) 0.0303(3) Uani 1 1 d . . . . .
H3A H 0.2144 0.6732 0.3830 0.042(5) Uiso 1 1 calc R . . . .
H3B H 0.2593 0.6363 0.4428 0.050(5) Uiso 1 1 calc R . . . .
H3C H 0.2704 0.5895 0.3755 0.054(5) Uiso 1 1 calc R . . . .
C4 C 0.30728(7) 0.84086(10) 0.42447(6) 0.0289(3) Uani 1 1 d . . . . .
H4A H 0.3429 0.8901 0.4178 0.039(4) Uiso 1 1 calc R . . . .
H4B H 0.3047 0.8268 0.4694 0.047(5) Uiso 1 1 calc R . . . .
H4C H 0.2598 0.8614 0.4090 0.046(5) Uiso 1 1 calc R . . . .
C5 C 0.47252(6) 0.89759(8) 0.33582(5) 0.0215(2) Uani 1 1 d . . . . .
H5A H 0.4562 0.8958 0.3794 0.034(4) Uiso 1 1 calc R . . . .
H5B H 0.4905 0.9598 0.3261 0.037(4) Uiso 1 1 calc R . . . .
H5C H 0.5114 0.8524 0.3302 0.041(4) Uiso 1 1 calc R . . . .
C6 C 0.32934(6) 0.96901(7) 0.28730(6) 0.0230(2) Uani 1 1 d . . . . .
H6A H 0.2956 0.9684 0.2514 0.041(4) Uiso 1 1 calc R . . . .
H6B H 0.3566 1.0272 0.2875 0.040(4) Uiso 1 1 calc R . . . .
H6C H 0.3022 0.9637 0.3264 0.060(6) Uiso 1 1 calc R . . . .
C7 C 0.43401(6) 0.88180(8) 0.20039(5) 0.0206(2) Uani 1 1 d . . . . .
H7A H 0.4731 0.8368 0.1952 0.034(4) Uiso 1 1 calc R . . . .
H7B H 0.4532 0.9447 0.1958 0.034(4) Uiso 1 1 calc R . . . .
H7C H 0.3965 0.8710 0.1683 0.038(4) Uiso 1 1 calc R . . . .
C8 C 0.50518(6) 0.66246(8) 0.27365(6) 0.0235(2) Uani 1 1 d . . . . .
H8A H 0.5149 0.6640 0.3190 0.033(4) Uiso 1 1 calc R . . . .
H8B H 0.5244 0.7187 0.2542 0.032(4) Uiso 1 1 calc R . . . .
H8C H 0.5285 0.6080 0.2554 0.045(5) Uiso 1 1 calc R . . . .
C9 C 0.39430(6) 0.64740(8) 0.17030(6) 0.0240(2) Uani 1 1 d . . . . .
H9A H 0.4281 0.6008 0.1546 0.038(4) Uiso 1 1 calc R . . . .
H9B H 0.4051 0.7077 0.1514 0.042(5) Uiso 1 1 calc R . . . .
H9C H 0.3447 0.6293 0.1591 0.038(4) Uiso 1 1 calc R . . . .
C10 C 0.37778(6) 0.53657(8) 0.28728(6) 0.0261(2) Uani 1 1 d . . . . .
H10A H 0.3267 0.5251 0.2772 0.038(4) Uiso 1 1 calc R . . . .
H10B H 0.3855 0.5329 0.3329 0.039(4) Uiso 1 1 calc R . . . .
H10C H 0.4077 0.4899 0.2666 0.040(4) Uiso 1 1 calc R . . . .
K11 K 0.2500 0.25030(2) 0.5000 0.01566(6) Uani 1 2 d S T P . .
C11 C 0.10049(7) 0.19278(11) 0.60301(6) 0.0347(3) Uani 1 1 d . . . . .
H11A H 0.1340 0.2143 0.6367 0.038(4) Uiso 1 1 calc R . . . .
H11B H 0.0629 0.1541 0.6227 0.038(4) Uiso 1 1 calc R . . . .
O11 O 0.13969(5) 0.13753(6) 0.55933(4) 0.02802(18) Uani 1 1 d . . . . .
C12 C 0.06508(7) 0.27570(11) 0.57235(7) 0.0351(3) Uani 1 1 d . . . . .
H12A H 0.0317 0.2551 0.5384 0.033(4) Uiso 1 1 calc R . . . .
H12B H 0.0368 0.3105 0.6037 0.052(5) Uiso 1 1 calc R . . . .
O12 O 0.11958(5) 0.33358(6) 0.54725(4) 0.02914(19) Uani 1 1 d . . . . .
C13 C 0.08916(7) 0.40856(9) 0.51177(7) 0.0355(3) Uani 1 1 d . . . . .
H13A H 0.0587 0.4475 0.5391 0.048(5) Uiso 1 1 calc R . . . .
H13B H 0.0585 0.3842 0.4770 0.033(4) Uiso 1 1 calc R . . . .
C14 C 0.15002(7) 0.46532(9) 0.48570(7) 0.0350(3) Uani 1 1 d . . . . .
H14A H 0.1295 0.5189 0.4625 0.041(4) Uiso 1 1 calc R . . . .
H14B H 0.1799 0.4897 0.5210 0.040(4) Uiso 1 1 calc R . . . .
O14 O 0.19494(5) 0.41390(6) 0.44472(4) 0.02750(18) Uani 1 1 d . . . . .
C15 C 0.16760(7) 0.40532(9) 0.38224(6) 0.0324(3) Uani 1 1 d . . . . .
H15A H 0.1579 0.4674 0.3642 0.041(4) Uiso 1 1 calc R . . . .
H15B H 0.1219 0.3697 0.3819 0.028(4) Uiso 1 1 calc R . . . .
C16 C 0.22371(8) 0.35575(10) 0.34446(6) 0.0342(3) Uani 1 1 d . . . . .
H16A H 0.2092 0.3570 0.2995 0.042(5) Uiso 1 1 calc R . . . .
H16B H 0.2704 0.3889 0.3488 0.036(4) Uiso 1 1 calc R . . . .
O16 O 0.23314(5) 0.26182(6) 0.36396(4) 0.02506(17) Uani 1 1 d . . . . .
C17 C 0.18438(7) 0.19922(9) 0.33354(6) 0.0288(3) Uani 1 1 d . . . . .
H17A H 0.2005 0.1866 0.2902 0.041(4) Uiso 1 1 calc R . . . .
H17B H 0.1354 0.2266 0.3312 0.033(4) Uiso 1 1 calc R . . . .
C18 C 0.18293(7) 0.11089(9) 0.37065(6) 0.0279(2) Uani 1 1 d . . . . .
H18A H 0.1553 0.0628 0.3474 0.034(4) Uiso 1 1 calc R . . . .
H18B H 0.2327 0.0878 0.3781 0.029(4) Uiso 1 1 calc R . . . .
O18 O 0.14932(5) 0.13068(5) 0.42883(4) 0.02337(16) Uani 1 1 d . . . . .
C19 C 0.13610(7) 0.04976(8) 0.46510(7) 0.0320(3) Uani 1 1 d . . . . .
H19A H 0.1824 0.0207 0.4783 0.035(4) Uiso 1 1 calc R . . . .
H19B H 0.1079 0.0042 0.4401 0.038(4) Uiso 1 1 calc R . . . .
C20 C 0.09445(7) 0.07944(9) 0.52147(7) 0.0328(3) Uani 1 1 d . . . . .
H20A H 0.0505 0.1137 0.5081 0.030(4) Uiso 1 1 calc R . . . .
H20B H 0.0794 0.0245 0.5458 0.052(5) Uiso 1 1 calc R . . . .


_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 C1 2.1211(10) 7_565 ?
Mn1 C1 2.1212(10) . ?
Si1 C1 1.8609(11) . ?
Si1 C4 1.8875(13) . ?
Si1 C3 1.8896(12) . ?
Si1 C2 1.9003(12) . ?
Si2 C1 1.8628(10) . ?
Si2 C7 1.8866(11) . ?
Si2 C6 1.8886(11) . ?
Si2 C5 1.8994(11) . ?
Si3 C1 1.8624(10) . ?
Si3 C9 1.8916(12) . ?
Si3 C10 1.8921(12) . ?
Si3 C8 1.8979(11) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
K11 O14 2.8212(9) 2_556 ?
K11 O14 2.8212(9) . ?
K11 O12 2.8888(8) . ?
K11 O12 2.8888(9) 2_556 ?
K11 O11 2.9119(9) . ?
K11 O11 2.9120(9) 2_556 ?
K11 O16 2.9122(9) 2_556 ?
K11 O16 2.9122(9) . ?
K11 O18 2.9428(8) . ?
K11 O18 2.9429(8) 2_556 ?
C11 O11 1.4301(16) . ?
C11 C12 1.508(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
O11 C20 1.4256(16) . ?
C12 O12 1.4194(17) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O12 C13 1.4301(17) . ?
C13 C14 1.505(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O14 1.4219(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O14 C15 1.4212(15) . ?
C15 C16 1.503(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O16 1.4273(15) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
O16 C17 1.4253(14) . ?
C17 C18 1.4998(19) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O18 1.4226(14) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
O18 C19 1.4226(15) . ?
C19 C20 1.498(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?

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
C1 Mn1 C1 180.0 7_565 . ?
C1 Si1 C4 114.47(5) . . ?
C1 Si1 C3 114.91(5) . . ?
C4 Si1 C3 103.62(6) . . ?
C1 Si1 C2 113.68(5) . . ?
C4 Si1 C2 103.69(6) . . ?
C3 Si1 C2 105.22(6) . . ?
C1 Si2 C7 114.26(5) . . ?
C1 Si2 C6 114.65(5) . . ?
C7 Si2 C6 104.05(5) . . ?
C1 Si2 C5 114.12(5) . . ?
C7 Si2 C5 103.23(5) . . ?
C6 Si2 C5 105.28(5) . . ?
C1 Si3 C9 115.18(5) . . ?
C1 Si3 C10 114.38(5) . . ?
C9 Si3 C10 103.84(6) . . ?
C1 Si3 C8 113.51(5) . . ?
C9 Si3 C8 104.37(5) . . ?
C10 Si3 C8 104.31(5) . . ?
Si1 C1 Si3 113.18(5) . . ?
Si1 C1 Si2 111.79(5) . . ?
Si3 C1 Si2 112.90(5) . . ?
Si1 C1 Mn1 105.85(5) . . ?
Si3 C1 Mn1 104.65(5) . . ?
Si2 C1 Mn1 107.81(5) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O14 K11 O14 66.40(3) 2_556 . ?
O14 K11 O12 78.76(3) 2_556 . ?
O14 K11 O12 59.92(3) . . ?
O14 K11 O12 59.92(3) 2_556 2_556 ?
O14 K11 O12 78.76(3) . 2_556 ?
O12 K11 O12 130.84(4) . 2_556 ?
O14 K11 O11 122.53(3) 2_556 . ?
O14 K11 O11 113.41(3) . . ?
O12 K11 O11 59.17(3) . . ?
O12 K11 O11 167.76(3) 2_556 . ?
O14 K11 O11 113.41(3) 2_556 2_556 ?
O14 K11 O11 122.53(3) . 2_556 ?
O12 K11 O11 167.76(3) . 2_556 ?
O12 K11 O11 59.18(3) 2_556 2_556 ?
O11 K11 O11 112.06(4) . 2_556 ?
O14 K11 O16 60.32(3) 2_556 2_556 ?
O14 K11 O16 113.56(3) . 2_556 ?
O12 K11 O16 73.04(2) . 2_556 ?
O12 K11 O16 104.14(3) 2_556 2_556 ?
O11 K11 O16 70.52(2) . 2_556 ?
O11 K11 O16 113.40(2) 2_556 2_556 ?
O14 K11 O16 113.56(3) 2_556 . ?
O14 K11 O16 60.32(3) . . ?
O12 K11 O16 104.14(3) . . ?
O12 K11 O16 73.04(2) 2_556 . ?
O11 K11 O16 113.40(2) . . ?
O11 K11 O16 70.52(2) 2_556 . ?
O16 K11 O16 173.46(4) 2_556 . ?
O14 K11 O18 158.02(2) 2_556 . ?
O14 K11 O18 93.10(2) . . ?
O12 K11 O18 84.12(2) . . ?
O12 K11 O18 126.18(3) 2_556 . ?
O11 K11 O18 56.85(2) . . ?
O11 K11 O18 83.77(2) 2_556 . ?
O16 K11 O18 127.09(2) 2_556 . ?
O16 K11 O18 57.58(2) . . ?
O14 K11 O18 93.10(2) 2_556 2_556 ?
O14 K11 O18 158.02(2) . 2_556 ?
O12 K11 O18 126.18(3) . 2_556 ?
O12 K11 O18 84.12(2) 2_556 2_556 ?
O11 K11 O18 83.77(2) . 2_556 ?
O11 K11 O18 56.85(2) 2_556 2_556 ?
O16 K11 O18 57.58(2) 2_556 2_556 ?
O16 K11 O18 127.09(2) . 2_556 ?
O18 K11 O18 108.19(3) . 2_556 ?
O11 C11 C12 112.47(10) . . ?
O11 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
O11 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C20 O11 C11 113.33(10) . . ?
C20 O11 K11 119.52(7) . . ?
C11 O11 K11 109.60(7) . . ?
O12 C12 C11 108.86(10) . . ?
O12 C12 H12A 109.9 . . ?
C11 C12 H12A 109.9 . . ?
O12 C12 H12B 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C12 O12 C13 111.57(10) . . ?
C12 O12 K11 119.18(8) . . ?
C13 O12 K11 117.08(8) . . ?
O12 C13 C14 108.40(10) . . ?
O12 C13 H13A 110.0 . . ?
C14 C13 H13A 110.0 . . ?
O12 C13 H13B 110.0 . . ?
C14 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
O14 C14 C13 112.90(10) . . ?
O14 C14 H14A 109.0 . . ?
C13 C14 H14A 109.0 . . ?
O14 C14 H14B 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C15 O14 C14 114.57(10) . . ?
C15 O14 K11 116.02(7) . . ?
C14 O14 K11 113.05(8) . . ?
O14 C15 C16 107.62(10) . . ?
O14 C15 H15A 110.2 . . ?
C16 C15 H15A 110.2 . . ?
O14 C15 H15B 110.2 . . ?
C16 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
O16 C16 C15 112.25(11) . . ?
O16 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
O16 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C17 O16 C16 113.32(10) . . ?
C17 O16 K11 118.25(7) . . ?
C16 O16 K11 110.74(7) . . ?
O16 C17 C18 108.38(10) . . ?
O16 C17 H17A 110.0 . . ?
C18 C17 H17A 110.0 . . ?
O16 C17 H17B 110.0 . . ?
C18 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
O18 C18 C17 107.40(9) . . ?
O18 C18 H18A 110.2 . . ?
C17 C18 H18A 110.2 . . ?
O18 C18 H18B 110.2 . . ?
C17 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
C18 O18 C19 112.83(9) . . ?
C18 O18 K11 106.52(6) . . ?
C19 O18 K11 108.33(7) . . ?
O18 C19 C20 107.11(10) . . ?
O18 C19 H19A 110.3 . . ?
C20 C19 H19A 110.3 . . ?
O18 C19 H19B 110.3 . . ?
C20 C19 H19B 110.3 . . ?
H19A C19 H19B 108.5 . . ?
O11 C20 C19 108.43(10) . . ?
O11 C20 H20A 110.0 . . ?
C19 C20 H20A 110.0 . . ?
O11 C20 H20B 110.0 . . ?
C19 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?

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
C4 Si1 C1 Si3 164.01(5) . . . . ?
C3 Si1 C1 Si3 -76.21(7) . . . . ?
C2 Si1 C1 Si3 45.10(7) . . . . ?
C4 Si1 C1 Si2 35.18(7) . . . . ?
C3 Si1 C1 Si2 154.96(6) . . . . ?
C2 Si1 C1 Si2 -83.73(7) . . . . ?
C4 Si1 C1 Mn1 -81.94(6) . . . . ?
C3 Si1 C1 Mn1 37.84(7) . . . . ?
C2 Si1 C1 Mn1 159.15(5) . . . . ?
C9 Si3 C1 Si1 158.44(5) . . . . ?
C10 Si3 C1 Si1 38.23(7) . . . . ?
C8 Si3 C1 Si1 -81.31(7) . . . . ?
C9 Si3 C1 Si2 -73.30(7) . . . . ?
C10 Si3 C1 Si2 166.48(5) . . . . ?
C8 Si3 C1 Si2 46.94(7) . . . . ?
C9 Si3 C1 Mn1 43.67(6) . . . . ?
C10 Si3 C1 Mn1 -76.55(6) . . . . ?
C8 Si3 C1 Mn1 163.91(5) . . . . ?
C7 Si2 C1 Si1 165.84(5) . . . . ?
C6 Si2 C1 Si1 -74.18(7) . . . . ?
C5 Si2 C1 Si1 47.35(7) . . . . ?
C7 Si2 C1 Si3 36.86(7) . . . . ?
C6 Si2 C1 Si3 156.84(6) . . . . ?
C5 Si2 C1 Si3 -81.62(6) . . . . ?
C7 Si2 C1 Mn1 -78.22(6) . . . . ?
C6 Si2 C1 Mn1 41.76(7) . . . . ?
C5 Si2 C1 Mn1 163.29(5) . . . . ?
C12 C11 O11 C20 -77.94(14) . . . . ?
C12 C11 O11 K11 58.38(12) . . . . ?
O11 C11 C12 O12 -62.06(15) . . . . ?
C11 C12 O12 C13 173.90(11) . . . . ?
C11 C12 O12 K11 32.51(13) . . . . ?
C12 O12 C13 C14 -178.82(11) . . . . ?
K11 O12 C13 C14 -36.55(12) . . . . ?
O12 C13 C14 O14 61.07(14) . . . . ?
C13 C14 O14 C15 81.60(14) . . . . ?
C13 C14 O14 K11 -54.36(12) . . . . ?
C14 O14 C15 C16 175.85(10) . . . . ?
K11 O14 C15 C16 -49.54(12) . . . . ?
O14 C15 C16 O16 67.03(13) . . . . ?
C15 C16 O16 C17 87.12(13) . . . . ?
C15 C16 O16 K11 -48.48(12) . . . . ?
C16 O16 C17 C18 -162.72(10) . . . . ?
K11 O16 C17 C18 -30.70(12) . . . . ?
O16 C17 C18 O18 68.27(12) . . . . ?
C17 C18 O18 C19 172.29(10) . . . . ?
C17 C18 O18 K11 -68.96(9) . . . . ?
C18 O18 C19 C20 -174.56(10) . . . . ?
K11 O18 C19 C20 67.76(10) . . . . ?
C11 O11 C20 C19 161.58(11) . . . . ?
K11 O11 C20 C19 29.97(13) . . . . ?
O18 C19 C20 O11 -65.71(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C14 H14B O14 0.99 2.65 3.2933(15) 123 2_556
C11 H11A O16 0.99 2.55 3.3009(16) 132 2_556

_refine_diff_density_max         0.802
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.053

_shelxl_version_number           2014/6

