# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_[(Si)(THF)Mn(m-Br]2
_database_code_depnum_ccdc_archive 'CCDC 2026301'
loop_
_audit_author_name
_audit_author_address
'Yusuke Sunada'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C26 H70 Br2 Mn2 O2 Si8'
_chemical_formula_moiety         'C26 H70 Br2 Mn2 O2 Si8'
_chemical_formula_weight         909.21
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.482(4)
_cell_length_b                   10.595(4)
_cell_length_c                   13.023(5)
_cell_angle_alpha                90.848(4)
_cell_angle_beta                 107.188(5)
_cell_angle_gamma                96.065(5)
_cell_volume                     1241.4(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3164
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    213
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             474.00
_exptl_absorpt_coefficient_mu    2.335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_T_max  0.705

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      213
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            16571
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_av_R_equivalents  0.1137
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         3.144
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5517
_reflns_number_gt                4885
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1263
_refine_ls_wR_factor_gt          0.1207
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5517
_refine_ls_number_parameters     181
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0396P)²+0.7005P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mn Mn 0.3368 0.7283
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.0817 0.0704
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Br1 Br 0.34727(3) 0.10070(3) 0.42660(2) 0.05331(13) Uani 1 1 d . . . . .
Mn1 Mn 0.60006(5) 0.13430(4) 0.57317(3) 0.03840(13) Uani 1 1 d . . . . .
Si1 Si 0.63421(8) 0.25071(6) 0.75058(5) 0.03432(16) Uani 1 1 d . . . . .
Si2 Si 0.40014(9) 0.26902(8) 0.76981(7) 0.0464(2) Uani 1 1 d . . . . .
Si3 Si 0.76674(10) 0.13450(9) 0.89020(7) 0.0520(2) Uani 1 1 d . . . . .
Si4 Si 0.75857(10) 0.45538(8) 0.76239(7) 0.0491(2) Uani 1 1 d . . . . .
O1 O 0.7368(3) 0.1991(3) 0.47801(19) 0.0634(6) Uani 1 1 d . . . . .
C1 C 0.4034(5) 0.3192(5) 0.9089(4) 0.0818(13) Uani 1 1 d . . . . .
H1A H 0.465683 0.399516 0.930624 0.098 Uiso 1 1 calc R U . . .
H1B H 0.303227 0.328926 0.909753 0.098 Uiso 1 1 calc R U . . .
H1C H 0.443129 0.255127 0.958331 0.098 Uiso 1 1 calc R U . . .
C2 C 0.3067(5) 0.3874(5) 0.6747(4) 0.0875(14) Uani 1 1 d . . . . .
H2A H 0.303879 0.362997 0.601977 0.105 Uiso 1 1 calc R U . . .
H2B H 0.206121 0.389369 0.678084 0.105 Uiso 1 1 calc R U . . .
H2C H 0.361834 0.470990 0.694914 0.105 Uiso 1 1 calc R U . . .
C3 C 0.2786(5) 0.1142(4) 0.7335(4) 0.0746(11) Uani 1 1 d . . . . .
H3A H 0.274087 0.084953 0.661504 0.089 Uiso 1 1 calc R U . . .
H3B H 0.319225 0.051708 0.784312 0.089 Uiso 1 1 calc R U . . .
H3C H 0.179323 0.125506 0.735733 0.089 Uiso 1 1 calc R U . . .
C4 C 0.6563(5) -0.0185(4) 0.8997(4) 0.0807(12) Uani 1 1 d . . . . .
H4A H 0.626761 -0.065704 0.830861 0.097 Uiso 1 1 calc R U . . .
H4B H 0.716227 -0.068070 0.954440 0.097 Uiso 1 1 calc R U . . .
H4C H 0.568454 -0.001566 0.918788 0.097 Uiso 1 1 calc R U . . .
C5 C 0.8199(7) 0.2203(6) 1.0249(3) 0.1001(16) Uani 1 1 d . . . . .
H5A H 0.877811 0.300788 1.022815 0.120 Uiso 1 1 calc R U . . .
H5B H 0.730839 0.235499 1.043072 0.120 Uiso 1 1 calc R U . . .
H5C H 0.878612 0.168995 1.078723 0.120 Uiso 1 1 calc R U . . .
C6 C 0.9393(5) 0.0948(5) 0.8610(4) 0.0893(14) Uani 1 1 d . . . . .
H6A H 0.999845 0.172639 0.855506 0.107 Uiso 1 1 calc R U . . .
H6B H 0.995153 0.046478 0.918764 0.107 Uiso 1 1 calc R U . . .
H6C H 0.912385 0.044680 0.793709 0.107 Uiso 1 1 calc R U . . .
C7 C 0.7256(7) 0.5650(4) 0.8647(4) 0.0980(17) Uani 1 1 d . . . . .
H7A H 0.755658 0.529152 0.934966 0.118 Uiso 1 1 calc R U . . .
H7B H 0.783198 0.646832 0.866907 0.118 Uiso 1 1 calc R U . . .
H7C H 0.620804 0.575868 0.845435 0.118 Uiso 1 1 calc R U . . .
C8 C 0.9647(5) 0.4508(5) 0.7977(4) 0.0871(14) Uani 1 1 d . . . . .
H8A H 0.986280 0.394677 0.746135 0.105 Uiso 1 1 calc R U . . .
H8B H 1.013273 0.535703 0.795792 0.105 Uiso 1 1 calc R U . . .
H8C H 1.001191 0.419746 0.869310 0.105 Uiso 1 1 calc R U . . .
C9 C 0.6991(6) 0.5284(4) 0.6286(4) 0.0874(14) Uani 1 1 d . . . . .
H9A H 0.715105 0.473184 0.574049 0.105 Uiso 1 1 calc R U . . .
H9B H 0.594405 0.539444 0.610506 0.105 Uiso 1 1 calc R U . . .
H9C H 0.756798 0.610408 0.631978 0.105 Uiso 1 1 calc R U . . .
C10 C 0.8960(5) 0.1949(7) 0.5148(5) 0.118(2) Uani 1 1 d . . . . .
H10A H 0.941540 0.247887 0.581095 0.141 Uiso 1 1 calc R U . . .
H10B H 0.919193 0.107567 0.528561 0.141 Uiso 1 1 calc R U . . .
C11 C 0.9488(8) 0.2434(13) 0.4286(7) 0.212(6) Uani 1 1 d . . . . .
H11A H 1.013757 0.322983 0.453458 0.255 Uiso 1 1 calc R U . . .
H11B H 1.007277 0.182214 0.407811 0.255 Uiso 1 1 calc R U . . .
C12 C 0.8318(9) 0.2650(7) 0.3399(6) 0.133(3) Uani 1 1 d . . . . .
H12A H 0.828843 0.209169 0.278498 0.160 Uiso 1 1 calc R U . . .
H12B H 0.843284 0.353402 0.319845 0.160 Uiso 1 1 calc R U . . .
C13 C 0.6929(6) 0.2379(5) 0.3707(4) 0.0898(14) Uani 1 1 d . . . . .
H13A H 0.641647 0.314192 0.365999 0.108 Uiso 1 1 calc R U . . .
H13B H 0.625830 0.170368 0.322945 0.108 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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
Br1 Mn1 2.5711(9) . ?
Br1 Mn1 2.5905(10) 2_656 ?
Mn1 O1 2.116(2) . ?
Mn1 Si1 2.5205(11) . ?
Si1 Si3 2.3332(12) . ?
Si1 Si2 2.3332(14) . ?
Si1 Si4 2.3366(12) . ?
Si2 C1 1.870(4) . ?
Si2 C3 1.871(4) . ?
Si2 C2 1.877(4) . ?
Si3 C4 1.861(4) . ?
Si3 C5 1.868(4) . ?
Si3 C6 1.873(4) . ?
Si4 C7 1.871(4) . ?
Si4 C9 1.872(5) . ?
Si4 C8 1.877(5) . ?
O1 C13 1.416(5) . ?
O1 C10 1.448(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 C11 1.439(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C12 1.386(11) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C13 1.487(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?

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
Mn1 Br1 Mn1 83.840(18) . 2_656 ?
O1 Mn1 Si1 118.65(7) . . ?
O1 Mn1 Br1 99.51(8) . . ?
Si1 Mn1 Br1 122.00(3) . . ?
O1 Mn1 Br1 96.54(8) . 2_656 ?
Si1 Mn1 Br1 118.72(3) . 2_656 ?
Br1 Mn1 Br1 96.161(18) . 2_656 ?
Si3 Si1 Si2 109.18(4) . . ?
Si3 Si1 Si4 109.16(5) . . ?
Si2 Si1 Si4 107.82(4) . . ?
Si3 Si1 Mn1 109.31(4) . . ?
Si2 Si1 Mn1 108.46(4) . . ?
Si4 Si1 Mn1 112.85(4) . . ?
C1 Si2 C3 107.1(2) . . ?
C1 Si2 C2 108.2(2) . . ?
C3 Si2 C2 106.9(2) . . ?
C1 Si2 Si1 114.21(15) . . ?
C3 Si2 Si1 110.70(14) . . ?
C2 Si2 Si1 109.52(14) . . ?
C4 Si3 C5 107.3(3) . . ?
C4 Si3 C6 107.2(2) . . ?
C5 Si3 C6 108.9(3) . . ?
C4 Si3 Si1 110.88(15) . . ?
C5 Si3 Si1 113.45(18) . . ?
C6 Si3 Si1 108.94(14) . . ?
C7 Si4 C9 107.9(3) . . ?
C7 Si4 C8 107.1(2) . . ?
C9 Si4 C8 107.0(2) . . ?
C7 Si4 Si1 114.11(15) . . ?
C9 Si4 Si1 109.56(15) . . ?
C8 Si4 Si1 110.91(16) . . ?
C13 O1 C10 110.1(3) . . ?
C13 O1 Mn1 128.2(3) . . ?
C10 O1 Mn1 121.3(3) . . ?
Si2 C1 H1A 109.5 . . ?
Si2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si2 C2 H2A 109.5 . . ?
Si2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si3 C4 H4A 109.5 . . ?
Si3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si3 C5 H5A 109.5 . . ?
Si3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si3 C6 H6A 109.5 . . ?
Si3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si4 C7 H7A 109.5 . . ?
Si4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si4 C8 H8A 109.5 . . ?
Si4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si4 C9 H9A 109.5 . . ?
Si4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 O1 105.0(5) . . ?
C11 C10 H10A 110.7 . . ?
O1 C10 H10A 110.7 . . ?
C11 C10 H10B 110.7 . . ?
O1 C10 H10B 110.7 . . ?
H10A C10 H10B 108.8 . . ?
C12 C11 C10 111.3(5) . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C13 107.1(5) . . ?
C11 C12 H12A 110.3 . . ?
C13 C12 H12A 110.3 . . ?
C11 C12 H12B 110.3 . . ?
C13 C12 H12B 110.3 . . ?
H12A C12 H12B 108.5 . . ?
O1 C13 C12 106.2(5) . . ?
O1 C13 H13A 110.5 . . ?
C12 C13 H13A 110.5 . . ?
O1 C13 H13B 110.5 . . ?
C12 C13 H13B 110.5 . . ?
H13A C13 H13B 108.7 . . ?

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
C13 O1 C10 C11 4.8(8) . . . . ?
Mn1 O1 C10 C11 178.7(6) . . . . ?
O1 C10 C11 C12 -5.4(12) . . . . ?
C10 C11 C12 C13 4.0(13) . . . . ?
C10 O1 C13 C12 -2.6(6) . . . . ?
Mn1 O1 C13 C12 -175.9(4) . . . . ?
C11 C12 C13 O1 -0.8(9) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_[Mn(Si(SiMe3)3)(NHC)(m-H)]2
_database_code_depnum_ccdc_archive 'CCDC 2026304'
loop_
_audit_author_name
_audit_author_address
'Yusuke Sunada'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C40 H96 Mn2 N4 Si8'
_chemical_formula_moiety         'C40 H96 Mn2 N4 Si8'
_chemical_formula_weight         967.79
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.769(4)
_cell_length_b                   12.962(5)
_cell_length_c                   14.713(5)
_cell_angle_alpha                97.083(5)
_cell_angle_beta                 97.254(5)
_cell_angle_gamma                108.321(5)
_cell_volume                     1727.9(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4380
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    203
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1052.00
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_T_max  0.949

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      203
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            14386
_diffrn_reflns_av_unetI/netI     0.1289
_diffrn_reflns_av_R_equivalents  0.1324
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_min         3.212
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7644
_reflns_number_gt                5136
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0714
_refine_ls_wR_factor_ref         0.2151
_refine_ls_wR_factor_gt          0.1888
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         7644
_refine_ls_number_parameters     248
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1023P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mn Mn 0.3368 0.7283
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.0817 0.0704
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.56572(6) 0.50665(4) 0.59166(4) 0.03093(17) Uani 1 1 d . . . . .
Si1 Si 0.53689(12) 0.37010(8) 0.70793(7) 0.0347(2) Uani 1 1 d . . . . .
Si2 Si 0.36436(13) 0.35125(9) 0.80780(8) 0.0413(3) Uani 1 1 d . . . . .
Si3 Si 0.76209(14) 0.42277(10) 0.80825(8) 0.0491(3) Uani 1 1 d . . . . .
Si4 Si 0.50286(15) 0.19105(9) 0.63576(9) 0.0473(3) Uani 1 1 d . . . . .
N1 N 0.7101(3) 0.7556(2) 0.6950(2) 0.0366(7) Uani 1 1 d . . . . .
N2 N 0.8589(3) 0.7155(2) 0.6131(2) 0.0386(7) Uani 1 1 d . . . . .
C1 C 0.3285(6) 0.4848(4) 0.8349(4) 0.0605(12) Uani 1 1 d . . . . .
H1A H 0.296649 0.506602 0.777385 0.073 Uiso 1 1 calc R U . . .
H1B H 0.252670 0.475235 0.872918 0.073 Uiso 1 1 calc R U . . .
H1C H 0.417618 0.541442 0.868395 0.073 Uiso 1 1 calc R U . . .
C2 C 0.4251(6) 0.3140(5) 0.9213(3) 0.0694(14) Uani 1 1 d . . . . .
H2A H 0.519494 0.367384 0.950818 0.083 Uiso 1 1 calc R U . . .
H2B H 0.353838 0.314219 0.961573 0.083 Uiso 1 1 calc R U . . .
H2C H 0.433555 0.241067 0.910374 0.083 Uiso 1 1 calc R U . . .
C3 C 0.1830(5) 0.2412(4) 0.7610(4) 0.0601(12) Uani 1 1 d . . . . .
H3A H 0.142959 0.254180 0.701379 0.072 Uiso 1 1 calc R U . . .
H3B H 0.195972 0.169624 0.753004 0.072 Uiso 1 1 calc R U . . .
H3C H 0.116255 0.242776 0.804203 0.072 Uiso 1 1 calc R U . . .
C4 C 0.7871(7) 0.5478(5) 0.8964(4) 0.0855(18) Uani 1 1 d . . . . .
H4A H 0.710374 0.531154 0.933676 0.103 Uiso 1 1 calc R U . . .
H4B H 0.881820 0.568780 0.936406 0.103 Uiso 1 1 calc R U . . .
H4C H 0.782151 0.608217 0.864689 0.103 Uiso 1 1 calc R U . . .
C5 C 0.7989(8) 0.3169(6) 0.8753(5) 0.102(2) Uani 1 1 d . . . . .
H5A H 0.723174 0.293169 0.912493 0.122 Uiso 1 1 calc R U . . .
H5B H 0.798944 0.253904 0.832277 0.122 Uiso 1 1 calc R U . . .
H5C H 0.893533 0.349033 0.915853 0.122 Uiso 1 1 calc R U . . .
C6 C 0.9138(6) 0.4620(5) 0.7398(4) 0.0796(16) Uani 1 1 d . . . . .
H6A H 0.905152 0.399468 0.693165 0.096 Uiso 1 1 calc R U . . .
H6B H 0.907661 0.523193 0.709567 0.096 Uiso 1 1 calc R U . . .
H6C H 1.007330 0.483755 0.781285 0.096 Uiso 1 1 calc R U . . .
C7 C 0.4683(7) 0.0854(4) 0.7152(4) 0.0722(15) Uani 1 1 d . . . . .
H7A H 0.548994 0.107450 0.767201 0.087 Uiso 1 1 calc R U . . .
H7B H 0.377994 0.080215 0.738218 0.087 Uiso 1 1 calc R U . . .
H7C H 0.460050 0.014127 0.681006 0.087 Uiso 1 1 calc R U . . .
C8 C 0.3417(6) 0.1415(4) 0.5377(3) 0.0622(13) Uani 1 1 d . . . . .
H8A H 0.354465 0.193403 0.494757 0.075 Uiso 1 1 calc R U . . .
H8B H 0.334741 0.069655 0.505339 0.075 Uiso 1 1 calc R U . . .
H8C H 0.252686 0.135743 0.562550 0.075 Uiso 1 1 calc R U . . .
C9 C 0.6679(6) 0.1852(4) 0.5834(4) 0.0757(16) Uani 1 1 d . . . . .
H9A H 0.753982 0.210211 0.631855 0.091 Uiso 1 1 calc R U . . .
H9B H 0.651856 0.109853 0.554738 0.091 Uiso 1 1 calc R U . . .
H9C H 0.682521 0.232422 0.536700 0.091 Uiso 1 1 calc R U . . .
C10 C 0.7314(4) 0.6702(3) 0.6419(2) 0.0345(7) Uani 1 1 d . . . . .
C11 C 0.5802(5) 0.7376(3) 0.7393(3) 0.0454(9) Uani 1 1 d . . . . .
H11 H 0.535540 0.656813 0.734834 0.054 Uiso 1 1 calc R U . . .
C12 C 0.6187(6) 0.7865(4) 0.8422(4) 0.0691(14) Uani 1 1 d . . . . .
H12A H 0.529804 0.772643 0.868502 0.083 Uiso 1 1 calc R U . . .
H12B H 0.682225 0.752631 0.873679 0.083 Uiso 1 1 calc R U . . .
H12C H 0.668768 0.865407 0.850085 0.083 Uiso 1 1 calc R U . . .
C13 C 0.4677(6) 0.7753(4) 0.6867(4) 0.0670(14) Uani 1 1 d . . . . .
H13A H 0.383099 0.762459 0.717332 0.080 Uiso 1 1 calc R U . . .
H13B H 0.509460 0.853411 0.685107 0.080 Uiso 1 1 calc R U . . .
H13C H 0.438036 0.734269 0.623603 0.080 Uiso 1 1 calc R U . . .
C14 C 0.9188(4) 0.6467(3) 0.5525(3) 0.0436(9) Uani 1 1 d . . . . .
H14 H 0.860203 0.568828 0.552030 0.052 Uiso 1 1 calc R U . . .
C15 C 1.0772(5) 0.6602(4) 0.5901(4) 0.0604(12) Uani 1 1 d . . . . .
H15A H 1.111070 0.613596 0.548093 0.072 Uiso 1 1 calc R U . . .
H15B H 1.137947 0.736616 0.595114 0.072 Uiso 1 1 calc R U . . .
H15C H 1.083435 0.638846 0.651004 0.072 Uiso 1 1 calc R U . . .
C16 C 0.8973(6) 0.6660(4) 0.4531(3) 0.0583(12) Uani 1 1 d . . . . .
H16A H 0.937278 0.620113 0.414849 0.070 Uiso 1 1 calc R U . . .
H16B H 0.793545 0.647136 0.429645 0.070 Uiso 1 1 calc R U . . .
H16C H 0.947273 0.742986 0.450984 0.070 Uiso 1 1 calc R U . . .
C17 C 0.8220(5) 0.8534(3) 0.6958(3) 0.0458(9) Uani 1 1 d . . . . .
C18 C 0.9159(5) 0.8291(3) 0.6445(3) 0.0481(10) Uani 1 1 d . . . . .
C19 C 0.8284(6) 0.9642(3) 0.7433(4) 0.0693(14) Uani 1 1 d . . . . .
H19A H 0.745443 0.955967 0.775089 0.083 Uiso 1 1 calc R U . . .
H19B H 0.918630 0.997015 0.788116 0.083 Uiso 1 1 calc R U . . .
H19C H 0.825363 1.011567 0.697427 0.083 Uiso 1 1 calc R U . . .
C20 C 1.0525(6) 0.9046(4) 0.6221(4) 0.0732(15) Uani 1 1 d . . . . .
H20A H 1.096504 0.862232 0.583517 0.088 Uiso 1 1 calc R U . . .
H20B H 1.029302 0.958795 0.588900 0.088 Uiso 1 1 calc R U . . .
H20C H 1.120741 0.941850 0.679262 0.088 Uiso 1 1 calc R U . . .
H1 H 0.398(3) 0.536(2) 0.5353(19) 0.005(6) Uiso 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C10 2.194(4) . ?
Mn1 Si1 2.5872(13) . ?
Mn1 Mn1 2.7972(14) 2_666 ?
Mn1 H1 1.91(3) . ?
Si1 Si4 2.3329(16) . ?
Si1 Si3 2.3391(18) . ?
Si1 Si2 2.3483(16) . ?
Si2 C2 1.872(5) . ?
Si2 C3 1.873(5) . ?
Si2 C1 1.877(4) . ?
Si3 C6 1.870(5) . ?
Si3 C4 1.877(5) . ?
Si3 C5 1.882(5) . ?
Si4 C8 1.880(5) . ?
Si4 C7 1.887(5) . ?
Si4 C9 1.891(5) . ?
N1 C10 1.361(4) . ?
N1 C17 1.387(5) . ?
N1 C11 1.466(5) . ?
N2 C10 1.345(4) . ?
N2 C18 1.394(5) . ?
N2 C14 1.482(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C11 C13 1.503(6) . ?
C11 C12 1.518(6) . ?
C11 H11 0.9900 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 C16 1.515(6) . ?
C14 C15 1.523(6) . ?
C14 H14 0.9900 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 C18 1.345(6) . ?
C17 C19 1.496(5) . ?
C18 C20 1.489(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?

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
C10 Mn1 Si1 115.74(10) . . ?
C10 Mn1 Mn1 110.02(10) . 2_666 ?
Si1 Mn1 Mn1 134.23(4) . 2_666 ?
C10 Mn1 H1 104.4(7) . . ?
Si1 Mn1 H1 119.8(8) . . ?
Mn1 Mn1 H1 45.3(8) 2_666 . ?
Si4 Si1 Si3 104.20(6) . . ?
Si4 Si1 Si2 105.50(6) . . ?
Si3 Si1 Si2 104.21(6) . . ?
Si4 Si1 Mn1 112.26(6) . . ?
Si3 Si1 Mn1 106.68(5) . . ?
Si2 Si1 Mn1 122.34(5) . . ?
C2 Si2 C3 103.8(2) . . ?
C2 Si2 C1 107.3(2) . . ?
C3 Si2 C1 107.2(2) . . ?
C2 Si2 Si1 113.38(17) . . ?
C3 Si2 Si1 114.86(16) . . ?
C1 Si2 Si1 109.78(16) . . ?
C6 Si3 C4 106.6(3) . . ?
C6 Si3 C5 105.6(3) . . ?
C4 Si3 C5 106.5(3) . . ?
C6 Si3 Si1 109.3(2) . . ?
C4 Si3 Si1 111.0(2) . . ?
C5 Si3 Si1 117.1(2) . . ?
C8 Si4 C7 106.4(2) . . ?
C8 Si4 C9 106.8(3) . . ?
C7 Si4 C9 107.0(3) . . ?
C8 Si4 Si1 110.87(14) . . ?
C7 Si4 Si1 114.42(18) . . ?
C9 Si4 Si1 111.00(17) . . ?
C10 N1 C17 110.3(3) . . ?
C10 N1 C11 120.6(3) . . ?
C17 N1 C11 129.0(3) . . ?
C10 N2 C18 111.4(3) . . ?
C10 N2 C14 120.5(3) . . ?
C18 N2 C14 128.0(3) . . ?
Si2 C1 H1A 109.5 . . ?
Si2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si2 C2 H2A 109.5 . . ?
Si2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si3 C4 H4A 109.5 . . ?
Si3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si3 C5 H5A 109.5 . . ?
Si3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si3 C6 H6A 109.5 . . ?
Si3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si4 C7 H7A 109.5 . . ?
Si4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si4 C8 H8A 109.5 . . ?
Si4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si4 C9 H9A 109.5 . . ?
Si4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 N1 104.8(3) . . ?
N2 C10 Mn1 128.7(2) . . ?
N1 C10 Mn1 125.1(3) . . ?
N1 C11 C13 111.1(4) . . ?
N1 C11 C12 112.3(4) . . ?
C13 C11 C12 113.2(4) . . ?
N1 C11 H11 106.6 . . ?
C13 C11 H11 106.6 . . ?
C12 C11 H11 106.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C16 111.0(3) . . ?
N2 C14 C15 112.7(4) . . ?
C16 C14 C15 112.6(4) . . ?
N2 C14 H14 106.7 . . ?
C16 C14 H14 106.7 . . ?
C15 C14 H14 106.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N1 107.4(3) . . ?
C18 C17 C19 128.2(4) . . ?
N1 C17 C19 124.4(4) . . ?
C17 C18 N2 106.0(3) . . ?
C17 C18 C20 128.9(4) . . ?
N2 C18 C20 125.0(4) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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
C18 N2 C10 N1 -2.1(4) . . . . ?
C14 N2 C10 N1 -179.8(3) . . . . ?
C18 N2 C10 Mn1 164.9(3) . . . . ?
C14 N2 C10 Mn1 -12.8(5) . . . . ?
C17 N1 C10 N2 2.1(4) . . . . ?
C11 N1 C10 N2 -179.8(3) . . . . ?
C17 N1 C10 Mn1 -165.5(3) . . . . ?
C11 N1 C10 Mn1 12.6(5) . . . . ?
C10 N1 C11 C13 -102.3(4) . . . . ?
C17 N1 C11 C13 75.4(5) . . . . ?
C10 N1 C11 C12 129.7(4) . . . . ?
C17 N1 C11 C12 -52.5(6) . . . . ?
C10 N2 C14 C16 104.6(4) . . . . ?
C18 N2 C14 C16 -72.7(5) . . . . ?
C10 N2 C14 C15 -128.1(4) . . . . ?
C18 N2 C14 C15 54.6(5) . . . . ?
C10 N1 C17 C18 -1.3(5) . . . . ?
C11 N1 C17 C18 -179.2(4) . . . . ?
C10 N1 C17 C19 176.6(4) . . . . ?
C11 N1 C17 C19 -1.3(7) . . . . ?
N1 C17 C18 N2 -0.1(5) . . . . ?
C19 C17 C18 N2 -177.9(5) . . . . ?
N1 C17 C18 C20 178.9(5) . . . . ?
C19 C17 C18 C20 1.1(9) . . . . ?
C10 N2 C18 C17 1.4(5) . . . . ?
C14 N2 C18 C17 178.9(4) . . . . ?
C10 N2 C18 C20 -177.6(5) . . . . ?
C14 N2 C18 C20 -0.1(7) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_[(Si)(THF)Mn(m-OtBu9]2
_database_code_depnum_ccdc_archive 'CCDC 2026302'
loop_
_audit_author_name
_audit_author_address
'Yusuke Sunada'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C34 H88 Mn2 O4 Si8'
_chemical_formula_moiety         'C34 H88 Mn2 O4 Si8'
_chemical_formula_weight         895.63
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.820(4)
_cell_length_b                   9.922(4)
_cell_length_c                   14.623(5)
_cell_angle_alpha                97.082(5)
_cell_angle_beta                 98.990(4)
_cell_angle_gamma                100.713(6)
_cell_volume                     1365.6(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3651
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    243
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             486.00
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_T_max  0.987

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      243
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            21717
_diffrn_reflns_av_unetI/netI     0.0938
_diffrn_reflns_av_R_equivalents  0.1579
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         3.008
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6162
_reflns_number_gt                5515
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0772
_refine_ls_wR_factor_ref         0.2153
_refine_ls_wR_factor_gt          0.2115
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6162
_refine_ls_number_parameters     212
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0525P)²+3.1899P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mn Mn 0.3368 0.7283
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.0817 0.0704
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.45665(6) 0.46433(6) 0.39015(4) 0.03468(18) Uani 1 1 d . . . . .
Si1 Si 0.31154(11) 0.30228(11) 0.24009(7) 0.0367(3) Uani 1 1 d . . . . .
Si2 Si 0.43094(15) 0.19268(16) 0.13450(9) 0.0561(4) Uani 1 1 d . . . . .
Si3 Si 0.15916(15) 0.11559(14) 0.27845(11) 0.0552(3) Uani 1 1 d . . . . .
Si4 Si 0.16035(16) 0.40831(16) 0.14413(9) 0.0582(4) Uani 1 1 d . . . . .
O1 O 0.4010(3) 0.5720(3) 0.50178(19) 0.0405(6) Uani 1 1 d . . . . .
O2 O 0.5951(8) 0.6276(8) 0.3417(6) 0.0468(19) Uiso 0.5 1 d . . P . .
O3 O 0.5635(9) 0.6486(9) 0.3356(6) 0.051(2) Uiso 0.5 1 d . . P . .
C1 C 0.5097(10) 0.3105(9) 0.0584(6) 0.108(3) Uani 1 1 d . . . . .
H1A H 0.570908 0.392349 0.097157 0.130 Uiso 1 1 calc R U . . .
H1B H 0.564021 0.262582 0.020426 0.130 Uiso 1 1 calc R U . . .
H1C H 0.435132 0.338086 0.017824 0.130 Uiso 1 1 calc R U . . .
C2 C 0.5829(8) 0.1275(9) 0.1951(4) 0.097(3) Uani 1 1 d . . . . .
H2A H 0.549579 0.064718 0.236542 0.117 Uiso 1 1 calc R U . . .
H2B H 0.624543 0.078724 0.148790 0.117 Uiso 1 1 calc R U . . .
H2C H 0.653045 0.205437 0.231458 0.117 Uiso 1 1 calc R U . . .
C3 C 0.3151(8) 0.0386(7) 0.0542(5) 0.091(2) Uani 1 1 d . . . . .
H3A H 0.271495 -0.026135 0.090980 0.109 Uiso 1 1 calc R U . . .
H3B H 0.242475 0.068833 0.013668 0.109 Uiso 1 1 calc R U . . .
H3C H 0.371364 -0.006672 0.016270 0.109 Uiso 1 1 calc R U . . .
C4 C 0.2579(9) -0.0160(7) 0.3212(6) 0.103(3) Uani 1 1 d . . . . .
H4A H 0.306601 -0.049553 0.273097 0.124 Uiso 1 1 calc R U . . .
H4B H 0.326089 0.026682 0.377483 0.124 Uiso 1 1 calc R U . . .
H4C H 0.192173 -0.093171 0.335181 0.124 Uiso 1 1 calc R U . . .
C5 C 0.0125(8) 0.0198(9) 0.1802(6) 0.112(3) Uani 1 1 d . . . . .
H5A H -0.041288 0.084588 0.156049 0.134 Uiso 1 1 calc R U . . .
H5B H 0.052241 -0.023476 0.130346 0.134 Uiso 1 1 calc R U . . .
H5C H -0.048948 -0.051143 0.203467 0.134 Uiso 1 1 calc R U . . .
C6 C 0.0689(8) 0.1741(7) 0.3758(5) 0.088(2) Uani 1 1 d . . . . .
H6A H 0.016054 0.242714 0.356979 0.105 Uiso 1 1 calc R U . . .
H6B H 0.005048 0.095038 0.389258 0.105 Uiso 1 1 calc R U . . .
H6C H 0.138964 0.214891 0.431560 0.105 Uiso 1 1 calc R U . . .
C7 C 0.1055(10) 0.3161(10) 0.0203(5) 0.118(3) Uani 1 1 d . . . . .
H7A H 0.188696 0.307125 -0.006082 0.142 Uiso 1 1 calc R U . . .
H7B H 0.049018 0.224541 0.019415 0.142 Uiso 1 1 calc R U . . .
H7C H 0.050475 0.368912 -0.016540 0.142 Uiso 1 1 calc R U . . .
C8 C -0.0076(6) 0.4190(8) 0.1867(5) 0.0833(19) Uani 1 1 d . . . . .
H8A H 0.013675 0.466081 0.251012 0.100 Uiso 1 1 calc R U . . .
H8B H -0.061098 0.470405 0.147585 0.100 Uiso 1 1 calc R U . . .
H8C H -0.062555 0.326034 0.183541 0.100 Uiso 1 1 calc R U . . .
C9 C 0.2508(8) 0.5928(7) 0.1381(5) 0.092(2) Uani 1 1 d . . . . .
H9A H 0.338951 0.591784 0.116223 0.111 Uiso 1 1 calc R U . . .
H9B H 0.190072 0.632792 0.095148 0.111 Uiso 1 1 calc R U . . .
H9C H 0.269658 0.648069 0.200006 0.111 Uiso 1 1 calc R U . . .
C10 C 0.2875(5) 0.6420(5) 0.5078(3) 0.0489(10) Uani 1 1 d . . . . .
C11 C 0.3476(7) 0.7957(6) 0.5395(4) 0.0714(16) Uani 1 1 d . . . . .
H11A H 0.271132 0.844202 0.543832 0.086 Uiso 1 1 calc R U . . .
H11B H 0.408244 0.809602 0.600419 0.086 Uiso 1 1 calc R U . . .
H11C H 0.401818 0.831682 0.494505 0.086 Uiso 1 1 calc R U . . .
C12 C 0.2034(7) 0.5817(8) 0.5784(5) 0.084(2) Uani 1 1 d . . . . .
H12A H 0.125708 0.628182 0.583339 0.101 Uiso 1 1 calc R U . . .
H12B H 0.166850 0.483109 0.557325 0.101 Uiso 1 1 calc R U . . .
H12C H 0.264443 0.595508 0.639149 0.101 Uiso 1 1 calc R U . . .
C13 C 0.1935(6) 0.6170(7) 0.4131(5) 0.0764(18) Uani 1 1 d . . . . .
H13A H 0.115965 0.664185 0.416479 0.092 Uiso 1 1 calc R U . . .
H13B H 0.247409 0.652553 0.367772 0.092 Uiso 1 1 calc R U . . .
H13C H 0.156668 0.518087 0.393847 0.092 Uiso 1 1 calc R U . . .
C14 C 0.6609(15) 0.7675(14) 0.4015(10) 0.069(3) Uiso 0.5 1 d . . P . .
C15 C 0.781(2) 0.8167(19) 0.3529(14) 0.099(5) Uiso 0.5 1 d . . P . .
C16 C 0.756(2) 0.7367(19) 0.2587(14) 0.105(5) Uiso 0.5 1 d . . P . .
C17 C 0.6473(14) 0.6081(13) 0.2535(9) 0.060(3) Uiso 0.5 1 d . . P . .
C18 C 0.6142(12) 0.7811(12) 0.3790(8) 0.056(2) Uiso 0.5 1 d . . P . .
C19 C 0.7313(15) 0.8456(14) 0.3316(10) 0.073(3) Uiso 0.5 1 d . . P . .
C20 C 0.6830(18) 0.7592(17) 0.2310(12) 0.091(4) Uiso 0.5 1 d . . P . .
C21 C 0.6053(15) 0.6323(14) 0.2446(10) 0.069(3) Uiso 0.5 1 d . . P . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 O1 2.042(3) . ?
Mn1 O1 2.054(3) 2_666 ?
Mn1 O2 2.177(8) . ?
Mn1 O3 2.233(8) . ?
Mn1 Si1 2.5946(13) . ?
Mn1 Mn1 3.1477(16) 2_666 ?
Si1 Si3 2.3395(18) . ?
Si1 Si2 2.3595(17) . ?
Si1 Si4 2.3608(17) . ?
Si2 C1 1.860(8) . ?
Si2 C3 1.872(6) . ?
Si2 C2 1.875(6) . ?
Si3 C4 1.876(7) . ?
Si3 C6 1.880(6) . ?
Si3 C5 1.884(7) . ?
Si4 C8 1.867(7) . ?
Si4 C7 1.873(7) . ?
Si4 C9 1.899(7) . ?
O1 C10 1.426(5) . ?
O2 C21 1.445(16) . ?
O2 C17 1.466(15) . ?
O2 C14 1.516(15) . ?
O2 C18 1.519(13) . ?
O3 C18 1.353(14) . ?
O3 C21 1.452(16) . ?
O3 C14 1.499(16) . ?
O3 C17 1.611(15) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 C13 1.505(7) . ?
C10 C11 1.515(7) . ?
C10 C12 1.529(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 C18 0.569(15) . ?
C14 C15 1.51(2) . ?
C14 C19 1.53(2) . ?
C15 C19 0.67(2) . ?
C15 C16 1.46(3) . ?
C15 C18 1.73(2) . ?
C15 C20 1.85(3) . ?
C16 C20 0.84(2) . ?
C16 C17 1.49(2) . ?
C16 C19 1.50(2) . ?
C16 C21 1.61(2) . ?
C17 C21 0.522(16) . ?
C17 C20 1.56(2) . ?
C18 C19 1.516(18) . ?
C19 C20 1.56(2) . ?
C20 C21 1.40(2) . ?

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
O1 Mn1 O1 79.58(11) . 2_666 ?
O1 Mn1 O2 101.8(2) . . ?
O1 Mn1 O2 98.5(2) 2_666 . ?
O1 Mn1 O3 96.8(2) . . ?
O1 Mn1 O3 106.9(2) 2_666 . ?
O2 Mn1 O3 10.6(3) . . ?
O1 Mn1 Si1 132.98(9) . . ?
O1 Mn1 Si1 131.21(9) 2_666 . ?
O2 Mn1 Si1 105.9(2) . . ?
O3 Mn1 Si1 103.7(2) . . ?
O1 Mn1 Mn1 39.93(7) . 2_666 ?
O1 Mn1 Mn1 39.65(8) 2_666 2_666 ?
O2 Mn1 Mn1 103.3(2) . 2_666 ?
O3 Mn1 Mn1 105.5(2) . 2_666 ?
Si1 Mn1 Mn1 150.72(4) . 2_666 ?
Si3 Si1 Si2 103.05(7) . . ?
Si3 Si1 Si4 103.87(7) . . ?
Si2 Si1 Si4 103.88(7) . . ?
Si3 Si1 Mn1 110.88(6) . . ?
Si2 Si1 Mn1 119.20(6) . . ?
Si4 Si1 Mn1 114.32(6) . . ?
C1 Si2 C3 106.5(4) . . ?
C1 Si2 C2 104.7(4) . . ?
C3 Si2 C2 105.8(4) . . ?
C1 Si2 Si1 113.1(3) . . ?
C3 Si2 Si1 113.2(2) . . ?
C2 Si2 Si1 112.9(2) . . ?
C4 Si3 C6 106.3(4) . . ?
C4 Si3 C5 107.0(4) . . ?
C6 Si3 C5 105.3(4) . . ?
C4 Si3 Si1 111.1(3) . . ?
C6 Si3 Si1 111.4(2) . . ?
C5 Si3 Si1 115.2(3) . . ?
C8 Si4 C7 105.4(4) . . ?
C8 Si4 C9 106.9(3) . . ?
C7 Si4 C9 106.6(4) . . ?
C8 Si4 Si1 113.5(2) . . ?
C7 Si4 Si1 113.6(2) . . ?
C9 Si4 Si1 110.4(2) . . ?
C10 O1 Mn1 131.4(3) . . ?
C10 O1 Mn1 127.9(3) . 2_666 ?
Mn1 O1 Mn1 100.42(11) . 2_666 ?
C21 O2 C17 20.6(6) . . ?
C21 O2 C14 110.7(9) . . ?
C17 O2 C14 113.1(9) . . ?
C21 O2 C18 101.0(9) . . ?
C17 O2 C18 110.8(8) . . ?
C14 O2 C18 21.6(6) . . ?
C21 O2 Mn1 124.4(7) . . ?
C17 O2 Mn1 123.5(7) . . ?
C14 O2 Mn1 123.0(7) . . ?
C18 O2 Mn1 123.5(6) . . ?
C18 O3 C21 109.2(9) . . ?
C18 O3 C14 22.3(6) . . ?
C21 O3 C14 111.3(9) . . ?
C18 O3 C17 111.7(9) . . ?
C21 O3 C17 18.7(6) . . ?
C14 O3 C17 106.2(8) . . ?
C18 O3 Mn1 129.9(7) . . ?
C21 O3 Mn1 120.4(7) . . ?
C14 O3 Mn1 120.5(7) . . ?
C17 O3 Mn1 113.2(6) . . ?
Si2 C1 H1A 109.5 . . ?
Si2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si2 C2 H2A 109.5 . . ?
Si2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si3 C4 H4A 109.5 . . ?
Si3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si3 C5 H5A 109.5 . . ?
Si3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si3 C6 H6A 109.5 . . ?
Si3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si4 C7 H7A 109.5 . . ?
Si4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si4 C8 H8A 109.5 . . ?
Si4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si4 C9 H9A 109.5 . . ?
Si4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 C13 108.9(4) . . ?
O1 C10 C11 108.8(4) . . ?
C13 C10 C11 110.7(5) . . ?
O1 C10 C12 108.4(4) . . ?
C13 C10 C12 109.3(5) . . ?
C11 C10 C12 110.7(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C18 C14 O3 64(2) . . ?
C18 C14 C15 103(2) . . ?
O3 C14 C15 106.7(12) . . ?
C18 C14 O2 80(2) . . ?
O3 C14 O2 15.6(4) . . ?
C15 C14 O2 101.0(11) . . ?
C18 C14 C19 78(2) . . ?
O3 C14 C19 100.2(10) . . ?
C15 C14 C19 25.4(8) . . ?
O2 C14 C19 101.4(10) . . ?
C19 C15 C16 80(2) . . ?
C19 C15 C14 79(2) . . ?
C16 C15 C14 109.3(15) . . ?
C19 C15 C18 61(2) . . ?
C16 C15 C18 100.2(13) . . ?
C14 C15 C18 18.7(6) . . ?
C19 C15 C20 54(2) . . ?
C16 C15 C20 26.2(9) . . ?
C14 C15 C20 96.9(12) . . ?
C18 C15 C20 82.5(10) . . ?
C20 C16 C15 104(2) . . ?
C20 C16 C17 78.9(19) . . ?
C15 C16 C17 109.2(16) . . ?
C20 C16 C19 78(2) . . ?
C15 C16 C19 26.1(8) . . ?
C17 C16 C19 108.2(14) . . ?
C20 C16 C21 60.6(18) . . ?
C15 C16 C21 107.1(15) . . ?
C17 C16 C21 18.9(7) . . ?
C19 C16 C21 97.9(13) . . ?
C21 C17 O2 77(3) . . ?
C21 C17 C16 93(3) . . ?
O2 C17 C16 104.1(11) . . ?
C21 C17 C20 62(2) . . ?
O2 C17 C20 102.9(10) . . ?
C16 C17 C20 32.0(8) . . ?
C21 C17 O3 63(2) . . ?
O2 C17 O3 14.3(4) . . ?
C16 C17 O3 103.0(11) . . ?
C20 C17 O3 94.4(10) . . ?
C14 C18 O3 93(2) . . ?
C14 C18 C19 81(2) . . ?
O3 C18 C19 108.0(10) . . ?
C14 C18 O2 79(2) . . ?
O3 C18 O2 15.0(5) . . ?
C19 C18 O2 101.9(9) . . ?
C14 C18 C15 58(2) . . ?
O3 C18 C15 102.5(10) . . ?
C19 C18 C15 22.6(7) . . ?
O2 C18 C15 91.7(9) . . ?
C15 C19 C16 74(2) . . ?
C15 C19 C18 97(2) . . ?
C16 C19 C18 108.8(12) . . ?
C15 C19 C14 76(2) . . ?
C16 C19 C14 106.2(12) . . ?
C18 C19 C14 21.5(6) . . ?
C15 C19 C20 105(3) . . ?
C16 C19 C20 31.9(8) . . ?
C18 C19 C20 100.3(11) . . ?
C14 C19 C20 109.7(12) . . ?
C16 C20 C21 88(2) . . ?
C16 C20 C17 69.1(19) . . ?
C21 C20 C17 19.3(7) . . ?
C16 C20 C19 70.0(19) . . ?
C21 C20 C19 104.5(13) . . ?
C17 C20 C19 101.5(12) . . ?
C16 C20 C15 50.0(18) . . ?
C21 C20 C15 97.8(12) . . ?
C17 C20 C15 89.0(11) . . ?
C19 C20 C15 20.4(7) . . ?
C17 C21 C20 98(3) . . ?
C17 C21 O2 82(3) . . ?
C20 C21 O2 112.7(12) . . ?
C17 C21 O3 98(3) . . ?
C20 C21 O3 109.4(12) . . ?
O2 C21 O3 16.2(5) . . ?
C17 C21 C16 68(2) . . ?
C20 C21 C16 31.7(9) . . ?
O2 C21 C16 99.4(11) . . ?
O3 C21 C16 104.9(11) . . ?

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
Mn1 O1 C10 C13 4.8(6) . . . . ?
Mn1 O1 C10 C13 -167.9(4) 2_666 . . . ?
Mn1 O1 C10 C11 -115.9(4) . . . . ?
Mn1 O1 C10 C11 71.3(5) 2_666 . . . ?
Mn1 O1 C10 C12 123.6(4) . . . . ?
Mn1 O1 C10 C12 -49.1(5) 2_666 . . . ?
C21 O3 C14 C18 89(2) . . . . ?
C17 O3 C14 C18 108(2) . . . . ?
Mn1 O3 C14 C18 -122(2) . . . . ?
C18 O3 C14 C15 -96(2) . . . . ?
C21 O3 C14 C15 -7.6(15) . . . . ?
C17 O3 C14 C15 11.4(14) . . . . ?
Mn1 O3 C14 C15 141.7(10) . . . . ?
C18 O3 C14 O2 -167(3) . . . . ?
C21 O3 C14 O2 -78(2) . . . . ?
C17 O3 C14 O2 -59.0(19) . . . . ?
Mn1 O3 C14 O2 71(2) . . . . ?
C18 O3 C14 C19 -71(2) . . . . ?
C21 O3 C14 C19 17.7(13) . . . . ?
C17 O3 C14 C19 36.8(12) . . . . ?
Mn1 O3 C14 C19 167.0(8) . . . . ?
C21 O2 C14 C18 66(2) . . . . ?
C17 O2 C14 C18 88(2) . . . . ?
Mn1 O2 C14 C18 -99(2) . . . . ?
C21 O2 C14 O3 78(2) . . . . ?
C17 O2 C14 O3 100(2) . . . . ?
C18 O2 C14 O3 12(3) . . . . ?
Mn1 O2 C14 O3 -87(2) . . . . ?
C21 O2 C14 C15 -34.9(14) . . . . ?
C17 O2 C14 C15 -12.8(14) . . . . ?
C18 O2 C14 C15 -101(2) . . . . ?
Mn1 O2 C14 C15 160.3(9) . . . . ?
C21 O2 C14 C19 -9.0(13) . . . . ?
C17 O2 C14 C19 13.2(13) . . . . ?
C18 O2 C14 C19 -75(2) . . . . ?
Mn1 O2 C14 C19 -173.7(7) . . . . ?
C18 C14 C15 C19 12(3) . . . . ?
O3 C14 C15 C19 78(2) . . . . ?
O2 C14 C15 C19 93(2) . . . . ?
C18 C14 C15 C16 -64(3) . . . . ?
O3 C14 C15 C16 3.1(19) . . . . ?
O2 C14 C15 C16 18.0(18) . . . . ?
C19 C14 C15 C16 -75(2) . . . . ?
O3 C14 C15 C18 67(2) . . . . ?
O2 C14 C15 C18 82(2) . . . . ?
C19 C14 C15 C18 -12(3) . . . . ?
C18 C14 C15 C20 -40(3) . . . . ?
O3 C14 C15 C20 26.9(14) . . . . ?
O2 C14 C15 C20 41.8(13) . . . . ?
C19 C14 C15 C20 -52(2) . . . . ?
C19 C15 C16 C20 -9(3) . . . . ?
C14 C15 C16 C20 65(3) . . . . ?
C18 C15 C16 C20 48(2) . . . . ?
C19 C15 C16 C17 -92(3) . . . . ?
C14 C15 C16 C17 -18(2) . . . . ?
C18 C15 C16 C17 -34.8(18) . . . . ?
C20 C15 C16 C17 -83(2) . . . . ?
C14 C15 C16 C19 75(2) . . . . ?
C18 C15 C16 C19 58(2) . . . . ?
C20 C15 C16 C19 9(3) . . . . ?
C19 C15 C16 C21 -73(3) . . . . ?
C14 C15 C16 C21 2(2) . . . . ?
C18 C15 C16 C21 -15.0(17) . . . . ?
C20 C15 C16 C21 -63(2) . . . . ?
C14 O2 C17 C21 -88(3) . . . . ?
C18 O2 C17 C21 -64(3) . . . . ?
Mn1 O2 C17 C21 99(2) . . . . ?
C21 O2 C17 C16 90(3) . . . . ?
C14 O2 C17 C16 2.8(15) . . . . ?
C18 O2 C17 C16 26.0(14) . . . . ?
Mn1 O2 C17 C16 -170.2(9) . . . . ?
C21 O2 C17 C20 58(2) . . . . ?
C14 O2 C17 C20 -30.1(13) . . . . ?
C18 O2 C17 C20 -6.9(13) . . . . ?
Mn1 O2 C17 C20 156.8(8) . . . . ?
C21 O2 C17 O3 3(3) . . . . ?
C14 O2 C17 O3 -85(2) . . . . ?
C18 O2 C17 O3 -61(2) . . . . ?
Mn1 O2 C17 O3 102(2) . . . . ?
C20 C16 C17 C21 -14(3) . . . . ?
C15 C16 C17 C21 87(3) . . . . ?
C19 C16 C17 C21 59(3) . . . . ?
C20 C16 C17 O2 -92(2) . . . . ?
C15 C16 C17 O2 9.0(18) . . . . ?
C19 C16 C17 O2 -18.5(17) . . . . ?
C21 C16 C17 O2 -78(3) . . . . ?
C15 C16 C17 C20 101(2) . . . . ?
C19 C16 C17 C20 73(2) . . . . ?
C21 C16 C17 C20 14(3) . . . . ?
C20 C16 C17 O3 -77(2) . . . . ?
C15 C16 C17 O3 23.7(18) . . . . ?
C19 C16 C17 O3 -3.8(16) . . . . ?
C21 C16 C17 O3 -63(2) . . . . ?
C18 O3 C17 C21 -86(3) . . . . ?
C14 O3 C17 C21 -109(3) . . . . ?
Mn1 O3 C17 C21 117(3) . . . . ?
C18 O3 C17 O2 97(2) . . . . ?
C21 O3 C17 O2 -177(4) . . . . ?
C14 O3 C17 O2 75(2) . . . . ?
Mn1 O3 C17 O2 -60(2) . . . . ?
C18 O3 C17 C16 1.4(14) . . . . ?
C21 O3 C17 C16 87(3) . . . . ?
C14 O3 C17 C16 -21.4(14) . . . . ?
Mn1 O3 C17 C16 -155.7(9) . . . . ?
C18 O3 C17 C20 -29.8(12) . . . . ?
C21 O3 C17 C20 56(2) . . . . ?
C14 O3 C17 C20 -52.7(12) . . . . ?
Mn1 O3 C17 C20 173.0(8) . . . . ?
C15 C14 C18 O3 102.6(14) . . . . ?
O2 C14 C18 O3 3.6(8) . . . . ?
C19 C14 C18 O3 107.7(9) . . . . ?
O3 C14 C18 C19 -107.7(9) . . . . ?
C15 C14 C18 C19 -5.1(14) . . . . ?
O2 C14 C18 C19 -104.2(8) . . . . ?
O3 C14 C18 O2 -3.6(8) . . . . ?
C15 C14 C18 O2 99.0(13) . . . . ?
C19 C14 C18 O2 104.2(8) . . . . ?
O3 C14 C18 C15 -102.6(14) . . . . ?
O2 C14 C18 C15 -99.0(13) . . . . ?
C19 C14 C18 C15 5.1(14) . . . . ?
C21 O3 C18 C14 -99(2) . . . . ?
C17 O3 C18 C14 -80(2) . . . . ?
Mn1 O3 C18 C14 73(2) . . . . ?
C21 O3 C18 C19 -18.2(13) . . . . ?
C14 O3 C18 C19 81(2) . . . . ?
C17 O3 C18 C19 1.6(13) . . . . ?
Mn1 O3 C18 C19 153.9(8) . . . . ?
C21 O3 C18 O2 -86(2) . . . . ?
C14 O3 C18 O2 14(3) . . . . ?
C17 O3 C18 O2 -66(2) . . . . ?
Mn1 O3 C18 O2 86(2) . . . . ?
C21 O3 C18 C15 -41.0(13) . . . . ?
C14 O3 C18 C15 58(2) . . . . ?
C17 O3 C18 C15 -21.2(13) . . . . ?
Mn1 O3 C18 C15 131.1(9) . . . . ?
C21 O2 C18 C14 -119(2) . . . . ?
C17 O2 C18 C14 -100(2) . . . . ?
Mn1 O2 C18 C14 96(2) . . . . ?
C21 O2 C18 O3 75(2) . . . . ?
C17 O2 C18 O3 93(2) . . . . ?
C14 O2 C18 O3 -166(3) . . . . ?
Mn1 O2 C18 O3 -70(2) . . . . ?
C21 O2 C18 C19 -41.5(11) . . . . ?
C17 O2 C18 C19 -22.6(12) . . . . ?
C14 O2 C18 C19 78(2) . . . . ?
Mn1 O2 C18 C19 173.7(7) . . . . ?
C21 O2 C18 C15 -61.9(11) . . . . ?
C17 O2 C18 C15 -43.0(11) . . . . ?
C14 O2 C18 C15 57(2) . . . . ?
Mn1 O2 C18 C15 153.2(8) . . . . ?
C19 C15 C18 C14 -167(4) . . . . ?
C16 C15 C18 C14 121(3) . . . . ?
C20 C15 C18 C14 140(3) . . . . ?
C19 C15 C18 O3 107(3) . . . . ?
C16 C15 C18 O3 34.4(15) . . . . ?
C14 C15 C18 O3 -86(2) . . . . ?
C20 C15 C18 O3 53.8(11) . . . . ?
C16 C15 C18 C19 -72(2) . . . . ?
C14 C15 C18 C19 167(4) . . . . ?
C20 C15 C18 C19 -53(2) . . . . ?
C19 C15 C18 O2 117(2) . . . . ?
C16 C15 C18 O2 45.0(14) . . . . ?
C14 C15 C18 O2 -76(2) . . . . ?
C20 C15 C18 O2 64.3(9) . . . . ?
C14 C15 C19 C16 -112.0(12) . . . . ?
C18 C15 C19 C16 -107.7(13) . . . . ?
C20 C15 C19 C16 -5.1(17) . . . . ?
C16 C15 C19 C18 107.7(12) . . . . ?
C14 C15 C19 C18 -4.3(12) . . . . ?
C20 C15 C19 C18 102.6(17) . . . . ?
C16 C15 C19 C14 112.0(12) . . . . ?
C18 C15 C19 C14 4.3(12) . . . . ?
C20 C15 C19 C14 106.9(14) . . . . ?
C16 C15 C19 C20 5.1(17) . . . . ?
C14 C15 C19 C20 -106.9(14) . . . . ?
C18 C15 C19 C20 -102.6(17) . . . . ?
C20 C16 C19 C15 171(3) . . . . ?
C17 C16 C19 C15 97(3) . . . . ?
C21 C16 C19 C15 113(3) . . . . ?
C20 C16 C19 C18 79(2) . . . . ?
C15 C16 C19 C18 -92(3) . . . . ?
C17 C16 C19 C18 5.0(19) . . . . ?
C21 C16 C19 C18 21.4(16) . . . . ?
C20 C16 C19 C14 101(2) . . . . ?
C15 C16 C19 C14 -69(2) . . . . ?
C17 C16 C19 C14 27.4(18) . . . . ?
C21 C16 C19 C14 43.8(15) . . . . ?
C15 C16 C19 C20 -171(3) . . . . ?
C17 C16 C19 C20 -74(2) . . . . ?
C21 C16 C19 C20 -57.6(17) . . . . ?
C14 C18 C19 C15 11(3) . . . . ?
O3 C18 C19 C15 -79(3) . . . . ?
O2 C18 C19 C15 -65(3) . . . . ?
C14 C18 C19 C16 86(2) . . . . ?
O3 C18 C19 C16 -4.1(16) . . . . ?
O2 C18 C19 C16 10.1(15) . . . . ?
C15 C18 C19 C16 75(2) . . . . ?
O3 C18 C19 C14 -91(2) . . . . ?
O2 C18 C19 C14 -76(2) . . . . ?
C15 C18 C19 C14 -11(3) . . . . ?
C14 C18 C19 C20 118(2) . . . . ?
O3 C18 C19 C20 27.7(14) . . . . ?
O2 C18 C19 C20 41.9(12) . . . . ?
C15 C18 C19 C20 107(3) . . . . ?
C18 C14 C19 C15 -168(3) . . . . ?
O3 C14 C19 C15 -108(2) . . . . ?
O2 C14 C19 C15 -92(2) . . . . ?
C18 C14 C19 C16 -100(2) . . . . ?
O3 C14 C19 C16 -39.6(15) . . . . ?
C15 C14 C19 C16 68(2) . . . . ?
O2 C14 C19 C16 -23.8(15) . . . . ?
O3 C14 C19 C18 60.7(19) . . . . ?
C15 C14 C19 C18 168(3) . . . . ?
O2 C14 C19 C18 77(2) . . . . ?
C18 C14 C19 C20 -67(2) . . . . ?
O3 C14 C19 C20 -6.2(15) . . . . ?
C15 C14 C19 C20 101(3) . . . . ?
O2 C14 C19 C20 9.6(15) . . . . ?
C15 C16 C20 C21 -102.1(16) . . . . ?
C17 C16 C20 C21 5.1(12) . . . . ?
C19 C16 C20 C21 -106.3(12) . . . . ?
C15 C16 C20 C17 -107.2(17) . . . . ?
C19 C16 C20 C17 -111.5(11) . . . . ?
C21 C16 C20 C17 -5.1(12) . . . . ?
C15 C16 C20 C19 4.2(14) . . . . ?
C17 C16 C20 C19 111.5(11) . . . . ?
C21 C16 C20 C19 106.3(12) . . . . ?
C17 C16 C20 C15 107.2(17) . . . . ?
C19 C16 C20 C15 -4.2(14) . . . . ?
C21 C16 C20 C15 102.1(16) . . . . ?
C21 C17 C20 C16 164(4) . . . . ?
O2 C17 C20 C16 96(2) . . . . ?
O3 C17 C20 C16 108(2) . . . . ?
O2 C17 C20 C21 -68(3) . . . . ?
C16 C17 C20 C21 -164(4) . . . . ?
O3 C17 C20 C21 -57(3) . . . . ?
C21 C17 C20 C19 101(3) . . . . ?
O2 C17 C20 C19 32.8(13) . . . . ?
C16 C17 C20 C19 -63.2(19) . . . . ?
O3 C17 C20 C19 44.5(12) . . . . ?
C21 C17 C20 C15 117(3) . . . . ?
O2 C17 C20 C15 49.0(11) . . . . ?
C16 C17 C20 C15 -47.0(18) . . . . ?
O3 C17 C20 C15 60.7(10) . . . . ?
C15 C19 C20 C16 -9(3) . . . . ?
C18 C19 C20 C16 -109(2) . . . . ?
C14 C19 C20 C16 -89(2) . . . . ?
C15 C19 C20 C21 73(3) . . . . ?
C16 C19 C20 C21 82(2) . . . . ?
C18 C19 C20 C21 -27.2(15) . . . . ?
C14 C19 C20 C21 -7.1(17) . . . . ?
C15 C19 C20 C17 53(3) . . . . ?
C16 C19 C20 C17 62.5(18) . . . . ?
C18 C19 C20 C17 -46.8(13) . . . . ?
C14 C19 C20 C17 -26.7(16) . . . . ?
C16 C19 C20 C15 9(3) . . . . ?
C18 C19 C20 C15 -100(3) . . . . ?
C14 C19 C20 C15 -80(3) . . . . ?
C19 C15 C20 C16 168(4) . . . . ?
C14 C15 C20 C16 -120(3) . . . . ?
C18 C15 C20 C16 -132(2) . . . . ?
C19 C15 C20 C21 -111(3) . . . . ?
C16 C15 C20 C21 80(2) . . . . ?
C14 C15 C20 C21 -40.0(15) . . . . ?
C18 C15 C20 C21 -52.0(12) . . . . ?
C19 C15 C20 C17 -128(3) . . . . ?
C16 C15 C20 C17 63(2) . . . . ?
C14 C15 C20 C17 -57.3(13) . . . . ?
C18 C15 C20 C17 -69.2(10) . . . . ?
C16 C15 C20 C19 -168(4) . . . . ?
C14 C15 C20 C19 71(3) . . . . ?
C18 C15 C20 C19 59(2) . . . . ?
O2 C17 C21 C20 112.0(13) . . . . ?
C16 C17 C21 C20 8.3(19) . . . . ?
O3 C17 C21 C20 111.1(17) . . . . ?
C16 C17 C21 O2 -103.7(11) . . . . ?
C20 C17 C21 O2 -112.0(13) . . . . ?
O3 C17 C21 O2 -0.8(9) . . . . ?
O2 C17 C21 O3 0.8(9) . . . . ?
C16 C17 C21 O3 -102.8(13) . . . . ?
C20 C17 C21 O3 -111.1(17) . . . . ?
O2 C17 C21 C16 103.7(11) . . . . ?
C20 C17 C21 C16 -8.3(19) . . . . ?
O3 C17 C21 C16 102.8(13) . . . . ?
C16 C20 C21 C17 -15(3) . . . . ?
C19 C20 C21 C17 -83(3) . . . . ?
C15 C20 C21 C17 -64(3) . . . . ?
C16 C20 C21 O2 70(2) . . . . ?
C17 C20 C21 O2 85(3) . . . . ?
C19 C20 C21 O2 1.2(17) . . . . ?
C15 C20 C21 O2 20.9(15) . . . . ?
C16 C20 C21 O3 87(2) . . . . ?
C17 C20 C21 O3 102(3) . . . . ?
C19 C20 C21 O3 18.3(16) . . . . ?
C15 C20 C21 O3 37.9(14) . . . . ?
C17 C20 C21 C16 15(3) . . . . ?
C19 C20 C21 C16 -69(2) . . . . ?
C15 C20 C21 C16 -49.1(18) . . . . ?
C14 O2 C21 C17 101(3) . . . . ?
C18 O2 C21 C17 121(2) . . . . ?
Mn1 O2 C21 C17 -95(2) . . . . ?
C17 O2 C21 C20 -96(3) . . . . ?
C14 O2 C21 C20 5.1(16) . . . . ?
C18 O2 C21 C20 25.2(15) . . . . ?
Mn1 O2 C21 C20 169.7(10) . . . . ?
C17 O2 C21 O3 -177(3) . . . . ?
C14 O2 C21 O3 -76(2) . . . . ?
C18 O2 C21 O3 -56.2(19) . . . . ?
Mn1 O2 C21 O3 88(2) . . . . ?
C17 O2 C21 C16 -66(2) . . . . ?
C14 O2 C21 C16 35.2(13) . . . . ?
C18 O2 C21 C16 55.2(12) . . . . ?
Mn1 O2 C21 C16 -160.3(9) . . . . ?
C18 O3 C21 C17 101(3) . . . . ?
C14 O3 C21 C17 77(3) . . . . ?
Mn1 O3 C21 C17 -72(3) . . . . ?
C18 O3 C21 C20 -0.6(16) . . . . ?
C14 O3 C21 C20 -24.3(16) . . . . ?
C17 O3 C21 C20 -102(3) . . . . ?
Mn1 O3 C21 C20 -173.6(10) . . . . ?
C18 O3 C21 O2 104(2) . . . . ?
C14 O3 C21 O2 80(2) . . . . ?
C17 O3 C21 O2 3(3) . . . . ?
Mn1 O3 C21 O2 -68.8(19) . . . . ?
C18 O3 C21 C16 32.2(14) . . . . ?
C14 O3 C21 C16 8.6(15) . . . . ?
C17 O3 C21 C16 -69(2) . . . . ?
Mn1 O3 C21 C16 -140.7(10) . . . . ?
C20 C16 C21 C17 164(4) . . . . ?
C15 C16 C21 C17 -99(3) . . . . ?
C19 C16 C21 C17 -124(3) . . . . ?
C15 C16 C21 C20 96(2) . . . . ?
C17 C16 C21 C20 -164(4) . . . . ?
C19 C16 C21 C20 71(2) . . . . ?
C20 C16 C21 O2 -119(2) . . . . ?
C15 C16 C21 O2 -22.1(17) . . . . ?
C17 C16 C21 O2 77(3) . . . . ?
C19 C16 C21 O2 -47.2(14) . . . . ?
C20 C16 C21 O3 -103(2) . . . . ?
C15 C16 C21 O3 -6.5(18) . . . . ?
C17 C16 C21 O3 93(3) . . . . ?
C19 C16 C21 O3 -31.5(15) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_Mn(NHC)2(Si)(Me)
_database_code_depnum_ccdc_archive 'CCDC 2026303'
loop_
_audit_author_name
_audit_author_address
'Yusuke Sunada'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C32 H70 Mn N4 Si4'
_chemical_formula_moiety         'C32 H70 Mn N4 Si4'
_chemical_formula_weight         678.21
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   10.0789(16)
_cell_length_b                   23.499(4)
_cell_length_c                   18.131(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.882(2)
_cell_angle_gamma                90.0000
_cell_volume                     4293.8(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7932
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    203
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1484.00
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_T_max  0.936

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      203
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            35096
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_av_R_equivalents  0.1078
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.167
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             9686
_reflns_number_gt                7680
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1754
_refine_ls_wR_factor_gt          0.1638
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9686
_refine_ls_number_parameters     370
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0671P)²+2.9677P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mn Mn 0.3368 0.7283
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.0817 0.0704
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.67630(4) 0.32132(2) 0.28199(2) 0.02845(13) Uani 1 1 d . . . . .
Si1 Si 0.54155(8) 0.41303(3) 0.24015(4) 0.03335(19) Uani 1 1 d . . . . .
Si2 Si 0.48000(9) 0.49230(4) 0.30983(5) 0.0473(2) Uani 1 1 d . . . . .
Si3 Si 0.64308(10) 0.45369(4) 0.13731(5) 0.0488(2) Uani 1 1 d . . . . .
Si4 Si 0.33812(9) 0.37977(4) 0.19400(6) 0.0534(3) Uani 1 1 d . . . . .
N1 N 0.9055(2) 0.36762(10) 0.40227(13) 0.0346(5) Uani 1 1 d . . . . .
N2 N 0.9243(2) 0.27827(10) 0.38062(13) 0.0346(5) Uani 1 1 d . . . . .
N3 N 0.5164(2) 0.20508(10) 0.32633(13) 0.0372(5) Uani 1 1 d . . . . .
N4 N 0.5429(2) 0.25739(10) 0.42250(12) 0.0336(5) Uani 1 1 d . . . . .
C1 C 0.7557(3) 0.28244(13) 0.18136(14) 0.0357(6) Uani 1 1 d . . . . .
H1A H 0.685468 0.279339 0.144388 0.043 Uiso 1 1 calc R U . . .
H1B H 0.826557 0.306011 0.162555 0.043 Uiso 1 1 calc R U . . .
H1C H 0.789979 0.244847 0.192816 0.043 Uiso 1 1 calc R U . . .
C2 C 0.4319(5) 0.4702(2) 0.4057(2) 0.0782(13) Uani 1 1 d . . . . .
H2A H 0.360329 0.442682 0.402638 0.094 Uiso 1 1 calc R U . . .
H2B H 0.507824 0.453296 0.430775 0.094 Uiso 1 1 calc R U . . .
H2C H 0.402696 0.503351 0.432917 0.094 Uiso 1 1 calc R U . . .
C3 C 0.3352(4) 0.53590(19) 0.2741(3) 0.0837(14) Uani 1 1 d . . . . .
H3A H 0.353285 0.548828 0.224422 0.100 Uiso 1 1 calc R U . . .
H3B H 0.255608 0.512705 0.273515 0.100 Uiso 1 1 calc R U . . .
H3C H 0.322467 0.568544 0.305927 0.100 Uiso 1 1 calc R U . . .
C4 C 0.6187(4) 0.54549(16) 0.3214(2) 0.0651(10) Uani 1 1 d . . . . .
H4A H 0.647153 0.558239 0.273327 0.078 Uiso 1 1 calc R U . . .
H4B H 0.587586 0.577839 0.349570 0.078 Uiso 1 1 calc R U . . .
H4C H 0.692714 0.527785 0.347428 0.078 Uiso 1 1 calc R U . . .
C5 C 0.5689(6) 0.52338(18) 0.1054(3) 0.0914(16) Uani 1 1 d . . . . .
H5A H 0.568741 0.550077 0.146249 0.110 Uiso 1 1 calc R U . . .
H5B H 0.621332 0.538759 0.065687 0.110 Uiso 1 1 calc R U . . .
H5C H 0.478635 0.517124 0.088032 0.110 Uiso 1 1 calc R U . . .
C6 C 0.8233(5) 0.4670(3) 0.1581(3) 0.0939(17) Uani 1 1 d . . . . .
H6A H 0.831752 0.491569 0.200964 0.113 Uiso 1 1 calc R U . . .
H6B H 0.867589 0.431147 0.168058 0.113 Uiso 1 1 calc R U . . .
H6C H 0.863734 0.485322 0.116085 0.113 Uiso 1 1 calc R U . . .
C7 C 0.6378(4) 0.40620(17) 0.05418(19) 0.0645(10) Uani 1 1 d . . . . .
H7A H 0.546229 0.397901 0.040952 0.077 Uiso 1 1 calc R U . . .
H7B H 0.680327 0.425157 0.013306 0.077 Uiso 1 1 calc R U . . .
H7C H 0.684182 0.370983 0.065279 0.077 Uiso 1 1 calc R U . . .
C8 C 0.2328(5) 0.4303(2) 0.1386(3) 0.109(2) Uani 1 1 d . . . . .
H8A H 0.283406 0.444715 0.097530 0.130 Uiso 1 1 calc R U . . .
H8B H 0.154773 0.410486 0.119932 0.130 Uiso 1 1 calc R U . . .
H8C H 0.205808 0.461700 0.169581 0.130 Uiso 1 1 calc R U . . .
C9 C 0.3650(4) 0.31715(18) 0.1312(3) 0.0718(12) Uani 1 1 d . . . . .
H9A H 0.419331 0.288957 0.156421 0.086 Uiso 1 1 calc R U . . .
H9B H 0.280000 0.300484 0.117656 0.086 Uiso 1 1 calc R U . . .
H9C H 0.409544 0.329756 0.087008 0.086 Uiso 1 1 calc R U . . .
C10 C 0.2343(4) 0.3537(2) 0.2720(3) 0.0929(16) Uani 1 1 d . . . . .
H10A H 0.285675 0.327299 0.302089 0.111 Uiso 1 1 calc R U . . .
H10B H 0.207233 0.385709 0.301985 0.111 Uiso 1 1 calc R U . . .
H10C H 0.156198 0.334495 0.252336 0.111 Uiso 1 1 calc R U . . .
C11 C 0.8522(3) 0.32490(11) 0.36054(15) 0.0307(6) Uani 1 1 d . . . . .
C12 C 1.0083(3) 0.34767(14) 0.44763(16) 0.0393(6) Uani 1 1 d . . . . .
C13 C 1.0199(3) 0.29135(14) 0.43416(16) 0.0398(7) Uani 1 1 d . . . . .
C14 C 0.8611(3) 0.42699(12) 0.39324(17) 0.0390(6) Uani 1 1 d . . . . .
H14 H 0.785858 0.426392 0.357511 0.047 Uiso 1 1 calc R U . . .
C15 C 0.8086(4) 0.45172(17) 0.4643(2) 0.0589(9) Uani 1 1 d . . . . .
H15A H 0.780628 0.490705 0.455857 0.071 Uiso 1 1 calc R U . . .
H15B H 0.733640 0.429343 0.480459 0.071 Uiso 1 1 calc R U . . .
H15C H 0.878028 0.450935 0.501908 0.071 Uiso 1 1 calc R U . . .
C16 C 0.9687(4) 0.46341(15) 0.3593(2) 0.0554(9) Uani 1 1 d . . . . .
H16A H 0.937042 0.502189 0.353951 0.067 Uiso 1 1 calc R U . . .
H16B H 1.047114 0.462957 0.391003 0.067 Uiso 1 1 calc R U . . .
H16C H 0.990791 0.448335 0.311191 0.067 Uiso 1 1 calc R U . . .
C17 C 1.0877(3) 0.38260(17) 0.5018(2) 0.0576(9) Uani 1 1 d . . . . .
H17A H 1.058032 0.421842 0.499764 0.069 Uiso 1 1 calc R U . . .
H17B H 1.075472 0.367779 0.551185 0.069 Uiso 1 1 calc R U . . .
H17C H 1.180933 0.380735 0.489522 0.069 Uiso 1 1 calc R U . . .
C18 C 1.1152(4) 0.25009(16) 0.4679(2) 0.0620(10) Uani 1 1 d . . . . .
H18A H 1.099562 0.212569 0.447222 0.074 Uiso 1 1 calc R U . . .
H18B H 1.205182 0.261949 0.457613 0.074 Uiso 1 1 calc R U . . .
H18C H 1.102791 0.248891 0.520824 0.074 Uiso 1 1 calc R U . . .
C19 C 0.8990(3) 0.22198(12) 0.34673(17) 0.0399(7) Uani 1 1 d . . . . .
H19 H 0.824712 0.227443 0.311066 0.048 Uiso 1 1 calc R U . . .
C20 C 0.8517(4) 0.17824(14) 0.4024(2) 0.0536(9) Uani 1 1 d . . . . .
H20A H 0.836429 0.142146 0.377749 0.064 Uiso 1 1 calc R U . . .
H20B H 0.918684 0.173439 0.440881 0.064 Uiso 1 1 calc R U . . .
H20C H 0.769688 0.191268 0.424114 0.064 Uiso 1 1 calc R U . . .
C21 C 1.0167(4) 0.20204(18) 0.3019(2) 0.0644(10) Uani 1 1 d . . . . .
H21A H 0.997104 0.165112 0.280453 0.077 Uiso 1 1 calc R U . . .
H21B H 1.033579 0.229208 0.262870 0.077 Uiso 1 1 calc R U . . .
H21C H 1.094568 0.199085 0.333813 0.077 Uiso 1 1 calc R U . . .
C22 C 0.5582(3) 0.25774(11) 0.34790(14) 0.0311(6) Uani 1 1 d . . . . .
C23 C 0.4755(3) 0.17248(14) 0.38595(19) 0.0458(7) Uani 1 1 d . . . . .
C24 C 0.4931(3) 0.20521(14) 0.44644(17) 0.0425(7) Uani 1 1 d . . . . .
C25 C 0.5129(3) 0.18874(14) 0.24765(17) 0.0452(7) Uani 1 1 d . . . . .
H25 H 0.545601 0.221891 0.219543 0.054 Uiso 1 1 calc R U . . .
C26 C 0.3724(4) 0.17728(19) 0.2206(2) 0.0713(12) Uani 1 1 d . . . . .
H26A H 0.373617 0.166692 0.168867 0.086 Uiso 1 1 calc R U . . .
H26B H 0.334575 0.146504 0.249012 0.086 Uiso 1 1 calc R U . . .
H26C H 0.319195 0.211320 0.226469 0.086 Uiso 1 1 calc R U . . .
C27 C 0.6080(5) 0.13953(17) 0.2327(2) 0.0670(11) Uani 1 1 d . . . . .
H27A H 0.603651 0.129723 0.180722 0.080 Uiso 1 1 calc R U . . .
H27B H 0.697765 0.150849 0.245919 0.080 Uiso 1 1 calc R U . . .
H27C H 0.582796 0.106782 0.261870 0.080 Uiso 1 1 calc R U . . .
C28 C 0.4272(5) 0.11250(17) 0.3820(2) 0.0734(12) Uani 1 1 d . . . . .
H28A H 0.424758 0.100065 0.331022 0.088 Uiso 1 1 calc R U . . .
H28B H 0.486777 0.088155 0.410331 0.088 Uiso 1 1 calc R U . . .
H28C H 0.338825 0.110290 0.402228 0.088 Uiso 1 1 calc R U . . .
C29 C 0.4699(4) 0.18934(17) 0.5251(2) 0.0601(10) Uani 1 1 d . . . . .
H29A H 0.490956 0.221489 0.556722 0.072 Uiso 1 1 calc R U . . .
H29B H 0.377561 0.178888 0.531024 0.072 Uiso 1 1 calc R U . . .
H29C H 0.526080 0.157355 0.538533 0.072 Uiso 1 1 calc R U . . .
C30 C 0.5662(3) 0.30918(13) 0.46692(16) 0.0378(6) Uani 1 1 d . . . . .
H30 H 0.599578 0.338663 0.432906 0.045 Uiso 1 1 calc R U . . .
C31 C 0.6722(3) 0.30097(17) 0.52661(17) 0.0510(8) Uani 1 1 d . . . . .
H31A H 0.683606 0.336098 0.554070 0.061 Uiso 1 1 calc R U . . .
H31B H 0.645253 0.270897 0.559820 0.061 Uiso 1 1 calc R U . . .
H31C H 0.755447 0.290669 0.503978 0.061 Uiso 1 1 calc R U . . .
C32 C 0.4363(4) 0.33145(16) 0.4977(2) 0.0558(9) Uani 1 1 d . . . . .
H32A H 0.453509 0.365425 0.526630 0.067 Uiso 1 1 calc R U . . .
H32B H 0.375749 0.340522 0.457243 0.067 Uiso 1 1 calc R U . . .
H32C H 0.396911 0.302571 0.528661 0.067 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 2.202(3) . ?
Mn1 C11 2.258(3) . ?
Mn1 C22 2.263(3) . ?
Mn1 Si1 2.6519(9) . ?
Si1 Si4 2.3370(12) . ?
Si1 Si2 2.3400(12) . ?
Si1 Si3 2.3443(12) . ?
Si2 C2 1.884(4) . ?
Si2 C4 1.885(4) . ?
Si2 C3 1.889(4) . ?
Si3 C7 1.876(4) . ?
Si3 C6 1.876(5) . ?
Si3 C5 1.887(4) . ?
Si4 C8 1.874(5) . ?
Si4 C10 1.876(5) . ?
Si4 C9 1.883(4) . ?
N1 C11 1.362(3) . ?
N1 C12 1.394(4) . ?
N1 C14 1.473(4) . ?
N2 C11 1.361(3) . ?
N2 C13 1.391(4) . ?
N2 C19 1.479(4) . ?
N3 C22 1.363(3) . ?
N3 C23 1.392(4) . ?
N3 C25 1.477(4) . ?
N4 C22 1.364(3) . ?
N4 C24 1.397(4) . ?
N4 C30 1.476(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C12 C13 1.351(5) . ?
C12 C17 1.502(4) . ?
C13 C18 1.490(4) . ?
C14 C15 1.515(4) . ?
C14 C16 1.520(5) . ?
C14 H14 0.9900 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 C20 1.523(4) . ?
C19 C21 1.523(5) . ?
C19 H19 0.9900 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C23 C24 1.349(5) . ?
C23 C28 1.492(5) . ?
C24 C29 1.496(4) . ?
C25 C26 1.516(5) . ?
C25 C27 1.529(5) . ?
C25 H25 0.9900 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 C31 1.522(4) . ?
C30 C32 1.523(4) . ?
C30 H30 0.9900 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?

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 C11 104.26(10) . . ?
C1 Mn1 C22 111.37(10) . . ?
C11 Mn1 C22 96.06(10) . . ?
C1 Mn1 Si1 106.92(8) . . ?
C11 Mn1 Si1 122.94(7) . . ?
C22 Mn1 Si1 114.62(7) . . ?
Si4 Si1 Si2 102.77(5) . . ?
Si4 Si1 Si3 104.06(5) . . ?
Si2 Si1 Si3 103.15(5) . . ?
Si4 Si1 Mn1 105.86(4) . . ?
Si2 Si1 Mn1 129.15(4) . . ?
Si3 Si1 Mn1 109.32(4) . . ?
C2 Si2 C4 106.3(2) . . ?
C2 Si2 C3 104.9(2) . . ?
C4 Si2 C3 104.3(2) . . ?
C2 Si2 Si1 110.67(15) . . ?
C4 Si2 Si1 112.71(13) . . ?
C3 Si2 Si1 117.14(15) . . ?
C7 Si3 C6 106.1(2) . . ?
C7 Si3 C5 105.3(2) . . ?
C6 Si3 C5 107.1(3) . . ?
C7 Si3 Si1 112.91(14) . . ?
C6 Si3 Si1 109.96(16) . . ?
C5 Si3 Si1 114.93(17) . . ?
C8 Si4 C10 107.1(3) . . ?
C8 Si4 C9 104.8(2) . . ?
C10 Si4 C9 106.7(2) . . ?
C8 Si4 Si1 117.83(17) . . ?
C10 Si4 Si1 109.64(17) . . ?
C9 Si4 Si1 110.14(14) . . ?
C11 N1 C12 111.3(2) . . ?
C11 N1 C14 121.3(2) . . ?
C12 N1 C14 127.3(2) . . ?
C11 N2 C13 111.7(2) . . ?
C11 N2 C19 121.4(2) . . ?
C13 N2 C19 126.9(2) . . ?
C22 N3 C23 111.8(2) . . ?
C22 N3 C25 121.0(2) . . ?
C23 N3 C25 127.1(3) . . ?
C22 N4 C24 111.1(2) . . ?
C22 N4 C30 121.1(2) . . ?
C24 N4 C30 127.5(2) . . ?
Mn1 C1 H1A 109.5 . . ?
Mn1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Mn1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si2 C2 H2A 109.5 . . ?
Si2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si3 C5 H5A 109.5 . . ?
Si3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si3 C6 H6A 109.5 . . ?
Si3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si4 C8 H8A 109.5 . . ?
Si4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si4 C9 H9A 109.5 . . ?
Si4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 N1 103.9(2) . . ?
N2 C11 Mn1 123.32(19) . . ?
N1 C11 Mn1 132.58(19) . . ?
C13 C12 N1 106.8(2) . . ?
C13 C12 C17 127.4(3) . . ?
N1 C12 C17 125.9(3) . . ?
C12 C13 N2 106.4(2) . . ?
C12 C13 C18 128.3(3) . . ?
N2 C13 C18 125.3(3) . . ?
N1 C14 C15 112.2(3) . . ?
N1 C14 C16 111.2(2) . . ?
C15 C14 C16 112.9(3) . . ?
N1 C14 H14 106.7 . . ?
C15 C14 H14 106.7 . . ?
C16 C14 H14 106.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 C20 112.4(3) . . ?
N2 C19 C21 111.5(3) . . ?
C20 C19 C21 113.6(3) . . ?
N2 C19 H19 106.2 . . ?
C20 C19 H19 106.2 . . ?
C21 C19 H19 106.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 N4 103.9(2) . . ?
N3 C22 Mn1 127.66(19) . . ?
N4 C22 Mn1 126.60(19) . . ?
C24 C23 N3 106.3(3) . . ?
C24 C23 C28 128.0(3) . . ?
N3 C23 C28 125.7(3) . . ?
C23 C24 N4 106.9(3) . . ?
C23 C24 C29 127.8(3) . . ?
N4 C24 C29 125.3(3) . . ?
N3 C25 C26 111.5(3) . . ?
N3 C25 C27 111.3(3) . . ?
C26 C25 C27 113.1(3) . . ?
N3 C25 H25 106.8 . . ?
C26 C25 H25 106.8 . . ?
C27 C25 H25 106.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C30 C31 112.8(3) . . ?
N4 C30 C32 110.7(3) . . ?
C31 C30 C32 112.4(3) . . ?
N4 C30 H30 106.8 . . ?
C31 C30 H30 106.8 . . ?
C32 C30 H30 106.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

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
C13 N2 C11 N1 0.5(3) . . . . ?
C19 N2 C11 N1 -179.1(2) . . . . ?
C13 N2 C11 Mn1 -174.95(19) . . . . ?
C19 N2 C11 Mn1 5.5(4) . . . . ?
C12 N1 C11 N2 -0.3(3) . . . . ?
C14 N1 C11 N2 175.5(2) . . . . ?
C12 N1 C11 Mn1 174.5(2) . . . . ?
C14 N1 C11 Mn1 -9.6(4) . . . . ?
C11 N1 C12 C13 0.0(3) . . . . ?
C14 N1 C12 C13 -175.5(3) . . . . ?
C11 N1 C12 C17 -178.8(3) . . . . ?
C14 N1 C12 C17 5.6(5) . . . . ?
N1 C12 C13 N2 0.3(3) . . . . ?
C17 C12 C13 N2 179.1(3) . . . . ?
N1 C12 C13 C18 179.7(3) . . . . ?
C17 C12 C13 C18 -1.5(6) . . . . ?
C11 N2 C13 C12 -0.5(3) . . . . ?
C19 N2 C13 C12 179.0(3) . . . . ?
C11 N2 C13 C18 -179.9(3) . . . . ?
C19 N2 C13 C18 -0.4(5) . . . . ?
C11 N1 C14 C15 121.9(3) . . . . ?
C12 N1 C14 C15 -63.0(4) . . . . ?
C11 N1 C14 C16 -110.6(3) . . . . ?
C12 N1 C14 C16 64.5(4) . . . . ?
C11 N2 C19 C20 -116.4(3) . . . . ?
C13 N2 C19 C20 64.2(4) . . . . ?
C11 N2 C19 C21 114.7(3) . . . . ?
C13 N2 C19 C21 -64.8(4) . . . . ?
C23 N3 C22 N4 0.1(3) . . . . ?
C25 N3 C22 N4 177.9(2) . . . . ?
C23 N3 C22 Mn1 165.3(2) . . . . ?
C25 N3 C22 Mn1 -16.9(4) . . . . ?
C24 N4 C22 N3 0.3(3) . . . . ?
C30 N4 C22 N3 -174.3(2) . . . . ?
C24 N4 C22 Mn1 -165.0(2) . . . . ?
C30 N4 C22 Mn1 20.3(4) . . . . ?
C22 N3 C23 C24 -0.5(4) . . . . ?
C25 N3 C23 C24 -178.1(3) . . . . ?
C22 N3 C23 C28 -178.4(3) . . . . ?
C25 N3 C23 C28 4.0(6) . . . . ?
N3 C23 C24 N4 0.7(4) . . . . ?
C28 C23 C24 N4 178.5(4) . . . . ?
N3 C23 C24 C29 -177.1(3) . . . . ?
C28 C23 C24 C29 0.7(6) . . . . ?
C22 N4 C24 C23 -0.6(4) . . . . ?
C30 N4 C24 C23 173.6(3) . . . . ?
C22 N4 C24 C29 177.2(3) . . . . ?
C30 N4 C24 C29 -8.5(5) . . . . ?
C22 N3 C25 C26 -115.9(3) . . . . ?
C23 N3 C25 C26 61.5(4) . . . . ?
C22 N3 C25 C27 116.7(3) . . . . ?
C23 N3 C25 C27 -65.9(4) . . . . ?
C22 N4 C30 C31 -121.9(3) . . . . ?
C24 N4 C30 C31 64.4(4) . . . . ?
C22 N4 C30 C32 111.2(3) . . . . ?
C24 N4 C30 C32 -62.5(4) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


