# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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data_fe0072_a
_database_code_depnum_ccdc_archive 'CCDC 1573178'
_audit_update_record             
;
2017-11-29 deposited with the CCDC.
2017-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H72 Cl Li2 Mn O10 Si4, 2(C4 H8 O)'
_chemical_formula_sum            'C72 H88 Cl Li2 Mn O12 Si4'
_chemical_formula_weight         1362.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P n'
_space_group_name_Hall           'P -2yac'

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

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

_cell_length_a                   10.447(3)
_cell_length_b                   15.753(4)
_cell_length_c                   21.429(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.33(2)
_cell_angle_gamma                90
_cell_volume                     3457.9(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    39936
_cell_measurement_theta_min      1.938
_cell_measurement_theta_max      29.430

_exptl_crystal_description       plate
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2595
_exptl_crystal_size_mid          0.1781
_exptl_crystal_size_min          0.0763
_exptl_absorpt_coefficient_mu    0.359
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_voltage           50
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_ambient_temperature      100(1)
_diffrn_measurement_method       'omega scan'
_diffrn_measurement_details      
; 289 frames, detector distance = 100 mm
;
_diffrn_reflns_number            39936
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.938
_diffrn_reflns_theta_max         29.430
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_point_group_measured_fraction_full 0.920
_reflns_number_total             16641
_reflns_number_gt                15658
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_max     0.770
_reflns_Friedel_fraction_full    0.841

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

_computing_data_collection       'X-Area (STOE & Cie, 2002)'
_computing_cell_refinement       'X-Area (STOE & Cie, 2002)'
_computing_data_reduction        'X-Area and X-Red (STOE & Cie, 2002)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Diamond (Brandenburg, 1999)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0347P)²+3.3856P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5576 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16641
_refine_ls_number_parameters     1318
_refine_ls_number_restraints     3816
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.1314
_refine_ls_wR_factor_gt          0.1290
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001

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 0.55990(6) 0.25860(4) 0.49365(3) 0.01893(14) Uani 1 1 d . U . . .
Li1 Li 0.4508(10) 0.2477(6) 0.3639(4) 0.0353(18) Uani 1 1 d . U . . .
Si1 Si 0.59522(12) 0.44699(8) 0.55628(6) 0.0227(3) Uani 1 1 d . U . . .
Si2 Si 0.43574(12) 0.43340(8) 0.42564(6) 0.0214(3) Uani 1 1 d . U . . .
Li2 Li 0.5762(8) 0.2710(6) 0.6257(4) 0.0308(17) Uani 1 1 d . U . . .
Si3 Si 0.59484(12) 0.08158(9) 0.57287(6) 0.0242(3) Uani 1 1 d . U . . .
Si4 Si 0.43687(12) 0.07529(8) 0.44234(6) 0.0235(3) Uani 1 1 d . U . . .
O1 O 0.5924(3) 0.3452(2) 0.55693(16) 0.0233(6) Uani 1 1 d . U . . .
O2 O 0.5120(3) 0.4832(2) 0.48860(17) 0.0277(7) Uani 1 1 d . U . . .
O3 O 0.4655(3) 0.3328(2) 0.43116(16) 0.0262(7) Uani 1 1 d . U . . .
O4 O 0.5919(3) 0.1831(2) 0.56437(16) 0.0244(6) Uani 1 1 d . U . . .
O5 O 0.5086(3) 0.0348(2) 0.51021(17) 0.0298(7) Uani 1 1 d . U . . .
O6 O 0.4796(3) 0.1729(2) 0.43664(16) 0.0257(7) Uani 1 1 d . U . . .
Cl1 Cl 0.77149(11) 0.26111(9) 0.46517(6) 0.0342(3) Uani 1 1 d . . . . .
C1 C 0.5179(16) 0.4830(13) 0.6245(7) 0.028(3) Uani 0.686(10) 1 d D U P A 1
C2 C 0.589(2) 0.477(2) 0.6866(7) 0.030(4) Uani 0.686(10) 1 d D U P A 1
H2 H 0.674993 0.458938 0.693208 0.036 Uiso 0.686(10) 1 calc R U P A 1
C3 C 0.5349(12) 0.4974(9) 0.7386(6) 0.037(3) Uani 0.686(10) 1 d D U P A 1
H3 H 0.584651 0.493146 0.779524 0.045 Uiso 0.686(10) 1 calc R U P A 1
C4 C 0.4066(8) 0.5240(6) 0.7294(4) 0.041(2) Uani 0.686(10) 1 d D U P A 1
H4 H 0.369862 0.537783 0.764280 0.049 Uiso 0.686(10) 1 calc R U P A 1
C5 C 0.3330(9) 0.5301(8) 0.6689(5) 0.056(3) Uani 0.686(10) 1 d D U P A 1
H5 H 0.246524 0.547933 0.662636 0.067 Uiso 0.686(10) 1 calc R U P A 1
C6 C 0.3891(8) 0.5095(7) 0.6169(4) 0.042(2) Uani 0.686(10) 1 d D U P A 1
H6 H 0.338776 0.513510 0.576115 0.050 Uiso 0.686(10) 1 calc R U P A 1
C1' C 0.523(4) 0.497(3) 0.6165(14) 0.028(6) Uani 0.314(10) 1 d D U P A 2
C2' C 0.577(5) 0.486(4) 0.6809(14) 0.028(6) Uani 0.314(10) 1 d D U P A 2
H2' H 0.648684 0.450029 0.691766 0.033 Uiso 0.314(10) 1 calc R U P A 2
C3' C 0.529(3) 0.5251(16) 0.7298(12) 0.030(5) Uani 0.314(10) 1 d D U P A 2
H3' H 0.559783 0.509714 0.771961 0.036 Uiso 0.314(10) 1 calc R U P A 2
C4' C 0.4351(16) 0.5870(11) 0.7147(7) 0.034(4) Uani 0.314(10) 1 d D U P A 2
H4' H 0.406473 0.617133 0.746710 0.040 Uiso 0.314(10) 1 calc R U P A 2
C5' C 0.3837(17) 0.6040(11) 0.6514(7) 0.037(4) Uani 0.314(10) 1 d D U P A 2
H5' H 0.319372 0.645181 0.640689 0.044 Uiso 0.314(10) 1 calc R U P A 2
C6' C 0.4281(17) 0.5596(12) 0.6036(7) 0.031(4) Uani 0.314(10) 1 d D U P A 2
H6' H 0.392775 0.572524 0.561403 0.038 Uiso 0.314(10) 1 calc R U P A 2
C7 C 0.7617(5) 0.4943(3) 0.5675(2) 0.0286(10) Uani 1 1 d . U . . .
C8 C 0.7737(6) 0.5802(4) 0.5818(3) 0.0401(12) Uani 1 1 d . U . . .
H8 H 0.700532 0.610936 0.586993 0.048 Uiso 1 1 calc R U . . .
C9 C 0.8944(7) 0.6212(4) 0.5884(3) 0.0517(16) Uani 1 1 d . U . . .
H9 H 0.901273 0.678713 0.598330 0.062 Uiso 1 1 calc R U . . .
C10 C 1.0026(6) 0.5764(5) 0.5802(3) 0.0486(15) Uani 1 1 d . U . . .
H10 H 1.083013 0.603504 0.584439 0.058 Uiso 1 1 calc R U . . .
C11 C 0.9916(6) 0.4918(5) 0.5658(3) 0.0457(14) Uani 1 1 d . U . . .
H11 H 1.065028 0.461566 0.560290 0.055 Uiso 1 1 calc R U . . .
C12 C 0.8723(5) 0.4504(4) 0.5594(3) 0.0354(12) Uani 1 1 d . U . . .
H12 H 0.866546 0.392836 0.549628 0.043 Uiso 1 1 calc R U . . .
C13 C 0.2587(5) 0.4558(4) 0.4178(2) 0.0306(11) Uani 1 1 d . U . . .
C14 C 0.2150(7) 0.5405(5) 0.4124(3) 0.0469(15) Uani 1 1 d . U . . .
H14 H 0.275135 0.583594 0.410959 0.056 Uiso 1 1 calc R U . . .
C15 C 0.0857(7) 0.5614(6) 0.4090(3) 0.0598(19) Uani 1 1 d . U . . .
H15 H 0.059524 0.617960 0.406184 0.072 Uiso 1 1 calc R U . . .
C16 C -0.0014(7) 0.4997(6) 0.4099(3) 0.063(2) Uani 1 1 d . U . . .
H16 H -0.088627 0.514176 0.407074 0.075 Uiso 1 1 calc R U . . .
C17 C 0.0336(7) 0.4146(6) 0.4148(4) 0.0624(19) Uani 1 1 d . U . . .
H17 H -0.028949 0.372793 0.415616 0.075 Uiso 1 1 calc R U . . .
C18 C 0.1661(5) 0.3926(5) 0.4185(3) 0.0450(14) Uani 1 1 d . U . . .
H18 H 0.191262 0.335921 0.421357 0.054 Uiso 1 1 calc R U . . .
C19 C 0.4892(10) 0.4828(9) 0.3560(7) 0.029(3) Uani 0.708(11) 1 d D U P B 1
C20 C 0.4120(12) 0.4720(11) 0.2951(6) 0.032(3) Uani 0.708(11) 1 d D U P B 1
H20 H 0.331403 0.445253 0.290795 0.038 Uiso 0.708(11) 1 calc R U P B 1
C21 C 0.4539(11) 0.5004(14) 0.2416(7) 0.037(3) Uani 0.708(11) 1 d D U P B 1
H21 H 0.401953 0.492443 0.201567 0.044 Uiso 0.708(11) 1 calc R U P B 1
C22 C 0.5724(9) 0.5406(7) 0.2476(4) 0.042(2) Uani 0.708(11) 1 d D U P B 1
H22 H 0.601390 0.558197 0.211317 0.051 Uiso 0.708(11) 1 calc R U P B 1
C23 C 0.6492(9) 0.5551(6) 0.3070(4) 0.048(2) Uani 0.708(11) 1 d D U P B 1
H23 H 0.727985 0.584115 0.311128 0.058 Uiso 0.708(11) 1 calc R U P B 1
C24 C 0.6059(7) 0.5253(5) 0.3607(4) 0.0360(19) Uani 0.708(11) 1 d D U P B 1
H24 H 0.657319 0.534389 0.400711 0.043 Uiso 0.708(11) 1 calc R U P B 1
C19' C 0.5012(19) 0.464(2) 0.3555(14) 0.021(5) Uani 0.292(11) 1 d D U P B 2
C20' C 0.428(3) 0.492(2) 0.2976(14) 0.024(6) Uani 0.292(11) 1 d D U P B 2
H20' H 0.338658 0.499518 0.294178 0.029 Uiso 0.292(11) 1 calc R U P B 2
C21' C 0.482(2) 0.510(3) 0.2443(14) 0.027(5) Uani 0.292(11) 1 d D U P B 2
H21' H 0.429184 0.526579 0.206262 0.032 Uiso 0.292(11) 1 calc R U P B 2
C22' C 0.6150(18) 0.5027(14) 0.2486(8) 0.029(4) Uani 0.292(11) 1 d D U P B 2
H22' H 0.653543 0.515978 0.214245 0.035 Uiso 0.292(11) 1 calc R U P B 2
C23' C 0.6888(16) 0.4752(12) 0.3053(7) 0.031(4) Uani 0.292(11) 1 d D U P B 2
H23' H 0.778603 0.469659 0.308845 0.037 Uiso 0.292(11) 1 calc R U P B 2
C24' C 0.6335(14) 0.4554(11) 0.3576(7) 0.027(4) Uani 0.292(11) 1 d D U P B 2
H24' H 0.686834 0.435753 0.394781 0.032 Uiso 0.292(11) 1 calc R U P B 2
C25 C 0.5226(5) 0.0521(3) 0.6430(2) 0.0284(10) Uani 1 1 d . U . . .
C26 C 0.5961(5) 0.0615(4) 0.7043(3) 0.0367(12) Uani 1 1 d . U . . .
H26 H 0.681520 0.081139 0.709291 0.044 Uiso 1 1 calc R U . . .
C27 C 0.5472(6) 0.0429(5) 0.7572(3) 0.0467(15) Uani 1 1 d . U . . .
H27 H 0.599430 0.048488 0.797506 0.056 Uiso 1 1 calc R U . . .
C28 C 0.4199(7) 0.0158(5) 0.7506(3) 0.0547(18) Uani 1 1 d . U . . .
H28 H 0.385465 0.002837 0.786344 0.066 Uiso 1 1 calc R U . . .
C29 C 0.3438(7) 0.0081(6) 0.6903(4) 0.064(2) Uani 1 1 d . U . . .
H29 H 0.257050 -0.008625 0.685627 0.077 Uiso 1 1 calc R U . . .
C30 C 0.3953(6) 0.0248(5) 0.6373(3) 0.0470(16) Uani 1 1 d . U . . .
H30 H 0.343583 0.017663 0.597069 0.056 Uiso 1 1 calc R U . . .
C31 C 0.7626(5) 0.0366(3) 0.5855(3) 0.0308(10) Uani 1 1 d . U . . .
C32 C 0.8714(5) 0.0811(4) 0.5784(3) 0.0391(13) Uani 1 1 d . U . . .
H32 H 0.863390 0.138373 0.567931 0.047 Uiso 1 1 calc R U . . .
C33 C 0.9937(5) 0.0428(5) 0.5864(3) 0.0467(15) Uani 1 1 d . U . . .
H33 H 1.065747 0.074958 0.581498 0.056 Uiso 1 1 calc R U . . .
C34 C 1.0086(6) -0.0398(5) 0.6011(4) 0.0542(17) Uani 1 1 d . U . . .
H34 H 1.090423 -0.065196 0.606278 0.065 Uiso 1 1 calc R U . . .
C35 C 0.9025(8) -0.0859(5) 0.6083(6) 0.086(3) Uani 1 1 d . U . . .
H35 H 0.912658 -0.142837 0.619582 0.104 Uiso 1 1 calc R U . . .
C36 C 0.7789(7) -0.0494(4) 0.5989(5) 0.066(2) Uani 1 1 d . U . . .
H36 H 0.706867 -0.082740 0.601794 0.080 Uiso 1 1 calc R U . . .
C37 C 0.4877(5) 0.0120(3) 0.3784(3) 0.0314(11) Uani 1 1 d . U . . .
C38 C 0.6063(7) -0.0289(4) 0.3890(4) 0.0501(16) Uani 1 1 d . U . . .
H38 H 0.656792 -0.029849 0.429862 0.060 Uiso 1 1 calc R U . . .
C39 C 0.6529(10) -0.0691(5) 0.3394(5) 0.073(2) Uani 1 1 d . U . . .
H39 H 0.732492 -0.097432 0.347548 0.088 Uiso 1 1 calc R U . . .
C40 C 0.5789(10) -0.0661(5) 0.2781(4) 0.071(2) Uani 1 1 d . U . . .
H40 H 0.610389 -0.090842 0.244727 0.085 Uiso 1 1 calc R U . . .
C41 C 0.4617(8) -0.0276(5) 0.2670(4) 0.063(2) Uani 1 1 d . U . . .
H41 H 0.411686 -0.026590 0.225956 0.076 Uiso 1 1 calc R U . . .
C42 C 0.4151(6) 0.0106(5) 0.3166(3) 0.0485(16) Uani 1 1 d . U . . .
H42 H 0.333198 0.036057 0.308235 0.058 Uiso 1 1 calc R U . . .
C43 C 0.2606(18) 0.0766(13) 0.437(2) 0.029(4) Uani 0.53(4) 1 d D U P C 1
C44 C 0.1952(14) 0.1516(12) 0.4457(10) 0.031(3) Uani 0.53(4) 1 d D U P C 1
H44 H 0.242099 0.201893 0.453591 0.037 Uiso 0.53(4) 1 calc R U P C 1
C45 C 0.0617(14) 0.1524(15) 0.4423(8) 0.042(4) Uani 0.53(4) 1 d D U P C 1
H45 H 0.020157 0.203387 0.447473 0.050 Uiso 0.53(4) 1 calc R U P C 1
C46 C -0.0113(13) 0.0786(16) 0.4313(8) 0.045(4) Uani 0.53(4) 1 d D U P C 1
H46 H -0.101125 0.079662 0.428879 0.055 Uiso 0.53(4) 1 calc R U P C 1
C47 C 0.0519(14) 0.0041(16) 0.4242(9) 0.044(4) Uani 0.53(4) 1 d D U P C 1
H47 H 0.004671 -0.046222 0.416979 0.053 Uiso 0.53(4) 1 calc R U P C 1
C48 C 0.1858(15) 0.0032(14) 0.4278(14) 0.032(4) Uani 0.53(4) 1 d D U P C 1
H48 H 0.226883 -0.048278 0.423533 0.039 Uiso 0.53(4) 1 calc R U P C 1
C43' C 0.253(2) 0.0579(14) 0.435(2) 0.027(4) Uani 0.47(4) 1 d D U P C 2
C44' C 0.1708(19) 0.1254(15) 0.4388(12) 0.042(4) Uani 0.47(4) 1 d D U P C 2
H44' H 0.204995 0.180007 0.443733 0.050 Uiso 0.47(4) 1 calc R U P C 2
C45' C 0.0384(19) 0.1134(19) 0.4353(11) 0.056(5) Uani 0.47(4) 1 d D U P C 2
H45' H -0.015888 0.159192 0.438884 0.068 Uiso 0.47(4) 1 calc R U P C 2
C46' C -0.0112(16) 0.033(2) 0.4265(9) 0.048(5) Uani 0.47(4) 1 d D U P C 2
H46' H -0.100448 0.024894 0.422868 0.058 Uiso 0.47(4) 1 calc R U P C 2
C47' C 0.068(2) -0.0352(18) 0.4229(10) 0.045(4) Uani 0.47(4) 1 d D U P C 2
H47' H 0.032930 -0.089589 0.418370 0.054 Uiso 0.47(4) 1 calc R U P C 2
C48' C 0.200(2) -0.0231(15) 0.4259(17) 0.034(4) Uani 0.47(4) 1 d D U P C 2
H48' H 0.252912 -0.069247 0.421908 0.041 Uiso 0.47(4) 1 calc R U P C 2
O7 O 0.5952(7) 0.2457(4) 0.3134(3) 0.0348(14) Uani 0.687(10) 1 d . U P D 1
C49 C 0.6770(9) 0.3144(6) 0.3010(5) 0.046(2) Uani 0.687(10) 1 d . U P D 1
H49A H 0.705980 0.347794 0.339181 0.055 Uiso 0.687(10) 1 calc R U P D 1
H49B H 0.629992 0.351212 0.267975 0.055 Uiso 0.687(10) 1 calc R U P D 1
C50 C 0.7885(15) 0.2749(8) 0.2802(9) 0.091(5) Uani 0.687(10) 1 d . U P D 1
H50A H 0.794484 0.295867 0.238343 0.110 Uiso 0.687(10) 1 calc R U P D 1
H50B H 0.868467 0.289863 0.309489 0.110 Uiso 0.687(10) 1 calc R U P D 1
C51 C 0.7742(16) 0.1874(9) 0.2782(10) 0.092(5) Uani 0.687(10) 1 d . U P D 1
H51A H 0.855446 0.159811 0.297426 0.110 Uiso 0.687(10) 1 calc R U P D 1
H51B H 0.748532 0.167925 0.234582 0.110 Uiso 0.687(10) 1 calc R U P D 1
C52 C 0.669(3) 0.1680(18) 0.3152(12) 0.041(4) Uani 0.687(10) 1 d . U P D 1
H52A H 0.614444 0.121822 0.295667 0.049 Uiso 0.687(10) 1 calc R U P D 1
H52B H 0.707447 0.152601 0.358736 0.049 Uiso 0.687(10) 1 calc R U P D 1
O7' O 0.5356(15) 0.2187(9) 0.3049(6) 0.031(3) Uani 0.313(10) 1 d . U P D 2
C49' C 0.5249(18) 0.2716(12) 0.2494(9) 0.035(4) Uani 0.313(10) 1 d . U P D 2
H49C H 0.511191 0.330343 0.260035 0.042 Uiso 0.313(10) 1 calc R U P D 2
H49D H 0.452125 0.253503 0.216711 0.042 Uiso 0.313(10) 1 calc R U P D 2
C50' C 0.653(2) 0.2623(12) 0.2261(11) 0.045(4) Uani 0.313(10) 1 d . U P D 2
H50C H 0.643003 0.223732 0.190212 0.055 Uiso 0.313(10) 1 calc R U P D 2
H50D H 0.682956 0.316821 0.213694 0.055 Uiso 0.313(10) 1 calc R U P D 2
C51' C 0.745(2) 0.2267(13) 0.2831(11) 0.041(4) Uani 0.313(10) 1 d . U P D 2
H51C H 0.816694 0.195468 0.271203 0.049 Uiso 0.313(10) 1 calc R U P D 2
H51D H 0.779042 0.270197 0.314000 0.049 Uiso 0.313(10) 1 calc R U P D 2
C52' C 0.649(6) 0.170(4) 0.306(3) 0.040(7) Uani 0.313(10) 1 d . U P D 2
H52C H 0.629382 0.121088 0.277696 0.048 Uiso 0.313(10) 1 calc R U P D 2
H52D H 0.684066 0.149645 0.348380 0.048 Uiso 0.313(10) 1 calc R U P D 2
O8 O 0.3059(7) 0.2441(5) 0.2922(3) 0.0353(16) Uani 0.679(10) 1 d D U P D 1
C53 C 0.3282(9) 0.2486(7) 0.2274(4) 0.046(2) Uani 0.679(10) 1 d D U P D 1
H53A H 0.373330 0.198293 0.217037 0.055 Uiso 0.679(10) 1 calc R U P D 1
H53B H 0.379622 0.298245 0.221770 0.055 Uiso 0.679(10) 1 calc R U P D 1
C54 C 0.1926(9) 0.2543(7) 0.1863(4) 0.047(2) Uani 0.679(10) 1 d D U P D 1
H54A H 0.162140 0.312621 0.182319 0.057 Uiso 0.679(10) 1 calc R U P D 1
H54B H 0.191015 0.231212 0.144251 0.057 Uiso 0.679(10) 1 calc R U P D 1
C55 C 0.1136(18) 0.2028(13) 0.2215(7) 0.060(4) Uani 0.679(10) 1 d D U P D 1
H55A H 0.123472 0.142724 0.213774 0.072 Uiso 0.679(10) 1 calc R U P D 1
H55B H 0.021896 0.217822 0.210043 0.072 Uiso 0.679(10) 1 calc R U P D 1
C56 C 0.1699(8) 0.2256(8) 0.2908(4) 0.048(3) Uani 0.679(10) 1 d D U P D 1
H56A H 0.125783 0.274705 0.303897 0.058 Uiso 0.679(10) 1 calc R U P D 1
H56B H 0.160990 0.178450 0.318733 0.058 Uiso 0.679(10) 1 calc R U P D 1
O8' O 0.2613(13) 0.2426(8) 0.3065(6) 0.027(3) Uani 0.321(10) 1 d D U P D 2
C53' C 0.1958(19) 0.3137(10) 0.2711(9) 0.046(5) Uani 0.321(10) 1 d D U P D 2
H53C H 0.258786 0.355785 0.263571 0.055 Uiso 0.321(10) 1 calc R U P D 2
H53D H 0.135683 0.340140 0.294380 0.055 Uiso 0.321(10) 1 calc R U P D 2
C54' C 0.1227(18) 0.2778(11) 0.2087(7) 0.038(4) Uani 0.321(10) 1 d D U P D 2
H54C H 0.043612 0.309870 0.193290 0.046 Uiso 0.321(10) 1 calc R U P D 2
H54D H 0.176710 0.279010 0.176709 0.046 Uiso 0.321(10) 1 calc R U P D 2
C55' C 0.092(2) 0.1904(16) 0.2235(12) 0.034(5) Uani 0.321(10) 1 d D U P D 2
H55C H 0.083734 0.154141 0.186322 0.041 Uiso 0.321(10) 1 calc R U P D 2
H55D H 0.011973 0.187562 0.240010 0.041 Uiso 0.321(10) 1 calc R U P D 2
C56' C 0.2096(14) 0.1662(8) 0.2738(7) 0.035(4) Uani 0.321(10) 1 d D U P D 2
H56C H 0.184130 0.126373 0.303729 0.041 Uiso 0.321(10) 1 calc R U P D 2
H56D H 0.275281 0.139438 0.254129 0.041 Uiso 0.321(10) 1 calc R U P D 2
O9 O 0.386(3) 0.288(3) 0.6394(15) 0.041(6) Uani 0.27(2) 1 d D U P E 1
C57 C 0.292(2) 0.323(3) 0.5899(15) 0.066(8) Uani 0.27(2) 1 d D U P E 1
H57A H 0.316556 0.314490 0.548977 0.079 Uiso 0.27(2) 1 calc R U P E 1
H57B H 0.282964 0.383824 0.596453 0.079 Uiso 0.27(2) 1 calc R U P E 1
C58 C 0.164(3) 0.276(4) 0.5933(16) 0.067(8) Uani 0.27(2) 1 d D U P E 1
H58A H 0.087862 0.306998 0.571765 0.081 Uiso 0.27(2) 1 calc R U P E 1
H58B H 0.162983 0.219181 0.575675 0.081 Uiso 0.27(2) 1 calc R U P E 1
C59 C 0.173(3) 0.275(3) 0.6603(17) 0.072(8) Uani 0.27(2) 1 d D U P E 1
H59A H 0.138124 0.221617 0.673226 0.087 Uiso 0.27(2) 1 calc R U P E 1
H59B H 0.123567 0.321191 0.673456 0.087 Uiso 0.27(2) 1 calc R U P E 1
C60 C 0.319(3) 0.283(3) 0.6902(14) 0.070(8) Uani 0.27(2) 1 d D U P E 1
H60A H 0.334371 0.333960 0.716117 0.084 Uiso 0.27(2) 1 calc R U P E 1
H60B H 0.348421 0.234353 0.716910 0.084 Uiso 0.27(2) 1 calc R U P E 1
O9' O 0.4048(10) 0.2698(10) 0.6423(6) 0.042(3) Uani 0.73(2) 1 d D U P E 2
C57' C 0.3003(9) 0.2666(12) 0.5885(5) 0.064(4) Uani 0.73(2) 1 d D U P E 2
H57C H 0.297566 0.211694 0.567813 0.076 Uiso 0.73(2) 1 calc R U P E 2
H57D H 0.310642 0.310263 0.558000 0.076 Uiso 0.73(2) 1 calc R U P E 2
C58' C 0.1754(14) 0.2814(17) 0.6144(9) 0.090(5) Uani 0.73(2) 1 d D U P E 2
H58C H 0.155667 0.341498 0.615764 0.108 Uiso 0.73(2) 1 calc R U P E 2
H58D H 0.101580 0.252380 0.588666 0.108 Uiso 0.73(2) 1 calc R U P E 2
C59' C 0.2071(14) 0.2464(10) 0.6766(8) 0.079(4) Uani 0.73(2) 1 d D U P E 2
H59C H 0.186080 0.186360 0.675903 0.095 Uiso 0.73(2) 1 calc R U P E 2
H59D H 0.159680 0.275140 0.705029 0.095 Uiso 0.73(2) 1 calc R U P E 2
C60' C 0.3532(14) 0.2601(9) 0.6977(6) 0.071(4) Uani 0.73(2) 1 d D U P E 2
H60C H 0.370108 0.310418 0.724043 0.085 Uiso 0.73(2) 1 calc R U P E 2
H60D H 0.392886 0.211707 0.722062 0.085 Uiso 0.73(2) 1 calc R U P E 2
O10 O 0.7044(12) 0.2691(15) 0.7051(6) 0.045(3) Uani 0.815(18) 1 d D U P E 1
C61 C 0.6777(14) 0.2683(12) 0.7689(7) 0.070(4) Uani 0.815(18) 1 d D U P E 1
H61A H 0.605937 0.230234 0.771433 0.084 Uiso 0.815(18) 1 calc R U P E 1
H61B H 0.655546 0.324749 0.781352 0.084 Uiso 0.815(18) 1 calc R U P E 1
C62 C 0.8009(13) 0.2379(7) 0.8107(5) 0.083(4) Uani 0.815(18) 1 d D U P E 1
H62A H 0.809115 0.259613 0.853695 0.100 Uiso 0.815(18) 1 calc R U P E 1
H62B H 0.804451 0.176377 0.812134 0.100 Uiso 0.815(18) 1 calc R U P E 1
C63 C 0.9010(14) 0.2721(10) 0.7803(7) 0.085(5) Uani 0.815(18) 1 d D U P E 1
H63A H 0.981744 0.240355 0.791941 0.102 Uiso 0.815(18) 1 calc R U P E 1
H63B H 0.917749 0.331358 0.791287 0.102 Uiso 0.815(18) 1 calc R U P E 1
C64 C 0.8413(14) 0.2617(12) 0.7088(6) 0.059(3) Uani 0.815(18) 1 d D U P E 1
H64A H 0.872603 0.305620 0.683875 0.071 Uiso 0.815(18) 1 calc R U P E 1
H64B H 0.863085 0.206648 0.693442 0.071 Uiso 0.815(18) 1 calc R U P E 1
O10' O 0.688(6) 0.280(7) 0.705(3) 0.046(8) Uani 0.185(18) 1 d D U P E 2
C61' C 0.680(4) 0.288(6) 0.771(3) 0.064(10) Uani 0.185(18) 1 d D U P E 2
H61C H 0.650767 0.234596 0.786813 0.077 Uiso 0.185(18) 1 calc R U P E 2
H61D H 0.620272 0.332393 0.777404 0.077 Uiso 0.185(18) 1 calc R U P E 2
C62' C 0.818(5) 0.308(3) 0.8054(18) 0.078(10) Uani 0.185(18) 1 d D U P E 2
H62C H 0.838392 0.368069 0.801924 0.094 Uiso 0.185(18) 1 calc R U P E 2
H62D H 0.833427 0.292155 0.849879 0.094 Uiso 0.185(18) 1 calc R U P E 2
C63' C 0.893(5) 0.255(5) 0.769(2) 0.075(11) Uani 0.185(18) 1 d D U P E 2
H63C H 0.886014 0.195670 0.779399 0.089 Uiso 0.185(18) 1 calc R U P E 2
H63D H 0.983917 0.271706 0.776806 0.089 Uiso 0.185(18) 1 calc R U P E 2
C64' C 0.824(7) 0.275(4) 0.701(2) 0.052(8) Uani 0.185(18) 1 d D U P E 2
H64C H 0.854172 0.328222 0.686568 0.063 Uiso 0.185(18) 1 calc R U P E 2
H64D H 0.837852 0.230051 0.672267 0.063 Uiso 0.185(18) 1 calc R U P E 2
O1A O 0.856(2) 0.7923(15) 0.4233(10) 0.082(5) Uani 0.341(4) 1 d D U P F 1
C2A C 0.783(3) 0.7177(19) 0.4172(17) 0.070(6) Uani 0.341(4) 1 d D U P F 1
H2A1 H 0.834942 0.671049 0.437952 0.084 Uiso 0.341(4) 1 calc R U P F 1
H2A2 H 0.753729 0.703587 0.372623 0.084 Uiso 0.341(4) 1 calc R U P F 1
C3A C 0.663(2) 0.7321(17) 0.4488(13) 0.067(6) Uani 0.341(4) 1 d D U P F 1
H3A1 H 0.588920 0.753375 0.418127 0.080 Uiso 0.341(4) 1 calc R U P F 1
H3A2 H 0.637835 0.679990 0.467255 0.080 Uiso 0.341(4) 1 calc R U P F 1
C4A C 0.7079(19) 0.7943(13) 0.4972(10) 0.059(5) Uani 0.341(4) 1 d D U P F 1
H4A1 H 0.714650 0.770632 0.539547 0.071 Uiso 0.341(4) 1 calc R U P F 1
H4A2 H 0.651142 0.843576 0.492761 0.071 Uiso 0.341(4) 1 calc R U P F 1
C5A C 0.8444(19) 0.8166(14) 0.4833(9) 0.060(5) Uani 0.341(4) 1 d D U P F 1
H5A1 H 0.858312 0.877389 0.487746 0.072 Uiso 0.341(4) 1 calc R U P F 1
H5A2 H 0.911233 0.788619 0.514257 0.072 Uiso 0.341(4) 1 calc R U P F 1
O1A' O 0.8871(17) 0.7574(12) 0.3888(9) 0.071(4) Uani 0.383(4) 1 d D U P G 2
C2A' C 0.791(2) 0.7037(15) 0.3609(9) 0.075(5) Uani 0.383(4) 1 d D U P G 2
H2A3 H 0.829281 0.654211 0.344574 0.090 Uiso 0.383(4) 1 calc R U P G 2
H2A4 H 0.734898 0.731776 0.325536 0.090 Uiso 0.383(4) 1 calc R U P G 2
C3A' C 0.711(2) 0.6761(14) 0.4112(11) 0.076(5) Uani 0.383(4) 1 d D U P G 2
H3A3 H 0.620030 0.666003 0.391958 0.091 Uiso 0.383(4) 1 calc R U P G 2
H3A4 H 0.747040 0.625676 0.434014 0.091 Uiso 0.383(4) 1 calc R U P G 2
C4A' C 0.725(2) 0.7494(14) 0.4518(11) 0.067(5) Uani 0.383(4) 1 d D U P G 2
H4A3 H 0.720069 0.734122 0.495098 0.081 Uiso 0.383(4) 1 calc R U P G 2
H4A4 H 0.659456 0.791743 0.436310 0.081 Uiso 0.383(4) 1 calc R U P G 2
C5A' C 0.864(3) 0.782(2) 0.4480(12) 0.069(6) Uani 0.383(4) 1 d D U P G 2
H5A3 H 0.867990 0.843083 0.452225 0.082 Uiso 0.383(4) 1 calc R U P G 2
H5A4 H 0.928525 0.756993 0.481721 0.082 Uiso 0.383(4) 1 calc R U P G 2
O1A" O 0.996(3) 0.7741(19) 0.3997(12) 0.104(7) Uani 0.276(4) 1 d D U P H 3
C2A" C 0.984(3) 0.777(2) 0.4641(12) 0.081(7) Uani 0.276(4) 1 d D U P H 3
H2A5 H 1.027964 0.826954 0.484897 0.097 Uiso 0.276(4) 1 calc R U P H 3
H2A6 H 1.021574 0.726987 0.486626 0.097 Uiso 0.276(4) 1 calc R U P H 3
C3A" C 0.834(3) 0.782(2) 0.4632(15) 0.064(6) Uani 0.276(4) 1 d D U P H 3
H3A5 H 0.813634 0.758578 0.501883 0.077 Uiso 0.276(4) 1 calc R U P H 3
H3A6 H 0.802846 0.839935 0.457997 0.077 Uiso 0.276(4) 1 calc R U P H 3
C4A" C 0.781(3) 0.732(3) 0.4099(18) 0.070(7) Uani 0.276(4) 1 d D U P H 3
H4A5 H 0.695436 0.753225 0.389600 0.084 Uiso 0.276(4) 1 calc R U P H 3
H4A6 H 0.772117 0.673353 0.422157 0.084 Uiso 0.276(4) 1 calc R U P H 3
C5A" C 0.879(3) 0.740(3) 0.3653(14) 0.075(7) Uani 0.276(4) 1 d D U P H 3
H5A5 H 0.895069 0.685146 0.348385 0.090 Uiso 0.276(4) 1 calc R U P H 3
H5A6 H 0.843855 0.777425 0.329886 0.090 Uiso 0.276(4) 1 calc R U P H 3
O1B O 0.2845(16) 0.7564(11) 0.4554(8) 0.132(7) Uani 0.578(16) 1 d D U P I 1
C2B C 0.236(3) 0.736(2) 0.5110(12) 0.172(12) Uani 0.578(16) 1 d D U P I 1
H2B1 H 0.267887 0.681615 0.528116 0.206 Uiso 0.578(16) 1 calc R U P I 1
H2B2 H 0.141024 0.735488 0.502216 0.206 Uiso 0.578(16) 1 calc R U P I 1
C3B C 0.289(2) 0.8093(16) 0.5578(11) 0.116(8) Uani 0.578(16) 1 d D U P I 1
H3B1 H 0.241988 0.861907 0.546652 0.139 Uiso 0.578(16) 1 calc R U P I 1
H3B2 H 0.287040 0.794603 0.601521 0.139 Uiso 0.578(16) 1 calc R U P I 1
C4B C 0.4184(17) 0.8142(13) 0.5474(8) 0.087(5) Uani 0.578(16) 1 d D U P I 1
H4B1 H 0.478489 0.787599 0.582135 0.104 Uiso 0.578(16) 1 calc R U P I 1
H4B2 H 0.444116 0.872953 0.544189 0.104 Uiso 0.578(16) 1 calc R U P I 1
C5B C 0.419(2) 0.766(2) 0.4829(10) 0.143(10) Uani 0.578(16) 1 d D U P I 1
H5B1 H 0.463956 0.798854 0.455503 0.172 Uiso 0.578(16) 1 calc R U P I 1
H5B2 H 0.461591 0.711031 0.490810 0.172 Uiso 0.578(16) 1 calc R U P I 1
O1B' O 0.6933(17) 0.2343(16) 1.0642(9) 0.114(8) Uani 0.422(16) 1 d D U P I 2
C2B' C 0.707(2) 0.225(3) 1.0006(11) 0.137(13) Uani 0.422(16) 1 d D U P I 2
H2B3 H 0.679362 0.276513 0.976724 0.164 Uiso 0.422(16) 1 calc R U P I 2
H2B4 H 0.654323 0.178110 0.980602 0.164 Uiso 0.422(16) 1 calc R U P I 2
C3B' C 0.856(2) 0.208(3) 1.0034(16) 0.167(15) Uani 0.422(16) 1 d D U P I 2
H3B3 H 0.879324 0.149228 1.014349 0.200 Uiso 0.422(16) 1 calc R U P I 2
H3B4 H 0.882217 0.222203 0.963687 0.200 Uiso 0.422(16) 1 calc R U P I 2
C4B' C 0.910(3) 0.265(3) 1.0532(16) 0.191(16) Uani 0.422(16) 1 d D U P I 2
H4B3 H 0.900965 0.323382 1.039636 0.230 Uiso 0.422(16) 1 calc R U P I 2
H4B4 H 1.000408 0.252057 1.070957 0.230 Uiso 0.422(16) 1 calc R U P I 2
C5B' C 0.819(2) 0.242(3) 1.0999(12) 0.155(13) Uani 0.422(16) 1 d D U P I 2
H5B3 H 0.846023 0.189473 1.121851 0.186 Uiso 0.422(16) 1 calc R U P I 2
H5B4 H 0.821442 0.286808 1.131434 0.186 Uiso 0.422(16) 1 calc R U P I 2


_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 O3 1.900(3) . ?
Mn1 O6 1.902(3) . ?
Mn1 O4 1.903(3) . ?
Mn1 O1 1.906(3) . ?
Mn1 Cl1 2.4064(14) . ?
Mn1 Li1 2.795(9) . ?
Mn1 Li2 2.809(9) . ?
Li1 O7' 1.742(16) . ?
Li1 O6 1.930(10) . ?
Li1 O8 1.935(11) . ?
Li1 O3 1.952(10) . ?
Li1 O7 2.022(12) . ?
Li1 O8' 2.117(16) . ?
Li1 C49' 2.74(2) . ?
Si1 O1 1.604(3) . ?
Si1 O2 1.640(4) . ?
Si1 C1' 1.80(3) . ?
Si1 C7 1.864(5) . ?
Si1 C1 1.891(12) . ?
Si1 Li2 3.171(10) . ?
Si2 O3 1.615(4) . ?
Si2 O2 1.628(4) . ?
Si2 C19' 1.84(3) . ?
Si2 C19 1.864(12) . ?
Si2 C13 1.858(5) . ?
Li2 O10' 1.87(4) . ?
Li2 O9' 1.892(13) . ?
Li2 O1 1.915(10) . ?
Li2 O4 1.938(10) . ?
Li2 O10 1.948(13) . ?
Li2 O9 2.08(3) . ?
Li2 C64' 2.77(6) . ?
Si3 O4 1.610(4) . ?
Si3 O5 1.638(4) . ?
Si3 C31 1.861(5) . ?
Si3 C25 1.867(5) . ?
Si4 O6 1.612(4) . ?
Si4 O5 1.630(4) . ?
Si4 C43 1.824(17) . ?
Si4 C37 1.855(5) . ?
Si4 C43' 1.913(19) . ?
C1 C6 1.387(13) . ?
C1 C2 1.393(12) . ?
C2 C3 1.381(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(11) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C1' C6' 1.390(19) . ?
C1' C2' 1.395(19) . ?
C2' C3' 1.393(19) . ?
C2' H2' 0.9300 . ?
C3' C4' 1.376(18) . ?
C3' H3' 0.9300 . ?
C4' C5' 1.384(17) . ?
C4' H4' 0.9300 . ?
C5' C6' 1.392(16) . ?
C5' H5' 0.9300 . ?
C6' H6' 0.9300 . ?
C7 C12 1.386(8) . ?
C7 C8 1.387(8) . ?
C8 C9 1.399(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.373(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.368(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.390(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.391(9) . ?
C13 C14 1.407(8) . ?
C14 C15 1.378(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.335(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.388(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.414(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.376(13) . ?
C19 C20 1.402(13) . ?
C20 C21 1.380(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.374(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.384(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.397(11) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C19' C24' 1.382(18) . ?
C19' C20' 1.394(19) . ?
C20' C21' 1.398(18) . ?
C20' H20' 0.9300 . ?
C21' C22' 1.37(2) . ?
C21' H21' 0.9300 . ?
C22' C23' 1.375(18) . ?
C22' H22' 0.9300 . ?
C23' C24' 1.394(16) . ?
C23' H23' 0.9300 . ?
C24' H24' 0.9300 . ?
C25 C30 1.381(7) . ?
C25 C26 1.394(7) . ?
C26 C27 1.365(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.377(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.383(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.375(9) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.369(8) . ?
C31 C36 1.388(8) . ?
C32 C33 1.392(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.342(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.359(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.392(10) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.375(8) . ?
C37 C42 1.391(8) . ?
C38 C39 1.403(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.387(13) . ?
C39 H39 0.9300 . ?
C40 C41 1.345(13) . ?
C40 H40 0.9300 . ?
C41 C42 1.391(9) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C48 1.389(15) . ?
C43 C44 1.393(14) . ?
C44 C45 1.383(13) . ?
C44 H44 0.9300 . ?
C45 C46 1.384(16) . ?
C45 H45 0.9300 . ?
C46 C47 1.371(16) . ?
C46 H46 0.9300 . ?
C47 C48 1.386(14) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C43' C44' 1.381(16) . ?
C43' C48' 1.391(16) . ?
C44' C45' 1.384(16) . ?
C44' H44' 0.9300 . ?
C45' C46' 1.363(18) . ?
C45' H45' 0.9300 . ?
C46' C47' 1.370(17) . ?
C46' H46' 0.9300 . ?
C47' C48' 1.377(16) . ?
C47' H47' 0.9300 . ?
C48' H48' 0.9300 . ?
O7 C49 1.435(11) . ?
O7 C52 1.45(3) . ?
C49 C50 1.465(14) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.386(14) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.50(3) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
O7' C52' 1.41(6) . ?
O7' C49' 1.44(2) . ?
C49' C50' 1.52(3) . ?
C49' H49C 0.9700 . ?
C49' H49D 0.9700 . ?
C50' C51' 1.51(3) . ?
C50' H50C 0.9700 . ?
C50' H50D 0.9700 . ?
C51' C52' 1.50(6) . ?
C51' H51C 0.9700 . ?
C51' H51D 0.9700 . ?
C52' H52C 0.9700 . ?
C52' H52D 0.9700 . ?
O8 C56 1.445(10) . ?
O8 C53 1.453(10) . ?
C53 C54 1.517(11) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.468(17) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.528(15) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
O8' C56' 1.443(16) . ?
O8' C53' 1.448(16) . ?
C53' C54' 1.512(17) . ?
C53' H53C 0.9700 . ?
C53' H53D 0.9700 . ?
C54' C55' 1.46(2) . ?
C54' H54C 0.9700 . ?
C54' H54D 0.9700 . ?
C55' C56' 1.517(19) . ?
C55' H55C 0.9700 . ?
C55' H55D 0.9700 . ?
C56' H56C 0.9700 . ?
C56' H56D 0.9700 . ?
O9 C60 1.405(19) . ?
O9 C57 1.412(19) . ?
C57 C58 1.55(2) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.42(2) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.54(2) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
O9' C60' 1.405(11) . ?
O9' C57' 1.423(12) . ?
C57' C58' 1.532(15) . ?
C57' H57C 0.9700 . ?
C57' H57D 0.9700 . ?
C58' C59' 1.421(17) . ?
C58' H58C 0.9700 . ?
C58' H58D 0.9700 . ?
C59' C60' 1.519(14) . ?
C59' H59C 0.9700 . ?
C59' H59D 0.9700 . ?
C60' H60C 0.9700 . ?
C60' H60D 0.9700 . ?
O10 C64 1.421(11) . ?
O10 C61 1.447(11) . ?
C61 C62 1.495(16) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.44(2) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.545(14) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
O10' C64' 1.43(2) . ?
O10' C61' 1.44(2) . ?
C61' C62' 1.52(2) . ?
C61' H61C 0.9700 . ?
C61' H61D 0.9700 . ?
C62' C63' 1.46(3) . ?
C62' H62C 0.9700 . ?
C62' H62D 0.9700 . ?
C63' C64' 1.53(2) . ?
C63' H63C 0.9700 . ?
C63' H63D 0.9700 . ?
C64' H64C 0.9700 . ?
C64' H64D 0.9700 . ?
O1A C5A 1.369(18) . ?
O1A C2A 1.398(19) . ?
C2A C3A 1.55(2) . ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C3A C4A 1.44(2) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C4A C5A 1.554(19) . ?
C4A H4A1 0.9700 . ?
C4A H4A2 0.9700 . ?
C5A H5A1 0.9700 . ?
C5A H5A2 0.9700 . ?
O1A' C2A' 1.357(18) . ?
O1A' C5A' 1.391(18) . ?
C2A' C3A' 1.554(19) . ?
C2A' H2A3 0.9700 . ?
C2A' H2A4 0.9700 . ?
C3A' C4A' 1.44(2) . ?
C3A' H3A3 0.9700 . ?
C3A' H3A4 0.9700 . ?
C4A' C5A' 1.55(2) . ?
C4A' H4A3 0.9700 . ?
C4A' H4A4 0.9700 . ?
C5A' H5A3 0.9700 . ?
C5A' H5A4 0.9700 . ?
O1A" C5A" 1.40(2) . ?
O1A" C2A" 1.410(19) . ?
C2A" C3A" 1.56(2) . ?
C2A" H2A5 0.9700 . ?
C2A" H2A6 0.9700 . ?
C3A" C4A" 1.41(2) . ?
C3A" H3A5 0.9700 . ?
C3A" H3A6 0.9700 . ?
C4A" C5A" 1.54(2) . ?
C4A" H4A5 0.9700 . ?
C4A" H4A6 0.9700 . ?
C5A" H5A5 0.9700 . ?
C5A" H5A6 0.9700 . ?
O1B C2B 1.422(19) . ?
O1B C5B 1.424(18) . ?
C2B C3B 1.56(2) . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
C3B C4B 1.412(19) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
C4B C5B 1.578(18) . ?
C4B H4B1 0.9700 . ?
C4B H4B2 0.9700 . ?
C5B H5B1 0.9700 . ?
C5B H5B2 0.9700 . ?
O1B' C5B' 1.386(19) . ?
O1B' C2B' 1.404(19) . ?
C2B' C3B' 1.57(2) . ?
C2B' H2B3 0.9700 . ?
C2B' H2B4 0.9700 . ?
C3B' C4B' 1.42(2) . ?
C3B' H3B3 0.9700 . ?
C3B' H3B4 0.9700 . ?
C4B' C5B' 1.55(2) . ?
C4B' H4B3 0.9700 . ?
C4B' H4B4 0.9700 . ?
C5B' H5B3 0.9700 . ?
C5B' H5B4 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
O3 Mn1 O6 83.21(15) . . ?
O3 Mn1 O4 158.54(15) . . ?
O6 Mn1 O4 93.10(15) . . ?
O3 Mn1 O1 93.25(14) . . ?
O6 Mn1 O1 163.66(14) . . ?
O4 Mn1 O1 84.35(14) . . ?
O3 Mn1 Cl1 100.75(12) . . ?
O6 Mn1 Cl1 99.19(11) . . ?
O4 Mn1 Cl1 100.71(11) . . ?
O1 Mn1 Cl1 97.14(11) . . ?
O3 Mn1 Li1 44.2(2) . . ?
O6 Mn1 Li1 43.5(2) . . ?
O4 Mn1 Li1 136.6(2) . . ?
O1 Mn1 Li1 137.1(2) . . ?
Cl1 Mn1 Li1 87.9(2) . . ?
O3 Mn1 Li2 126.0(2) . . ?
O6 Mn1 Li2 128.9(2) . . ?
O4 Mn1 Li2 43.5(2) . . ?
O1 Mn1 Li2 42.8(2) . . ?
Cl1 Mn1 Li2 112.19(17) . . ?
Li1 Mn1 Li2 159.8(3) . . ?
O7' Li1 O6 113.9(6) . . ?
O6 Li1 O8 126.7(6) . . ?
O7' Li1 O3 137.6(8) . . ?
O6 Li1 O3 81.2(4) . . ?
O8 Li1 O3 122.9(5) . . ?
O6 Li1 O7 114.1(5) . . ?
O8 Li1 O7 97.1(5) . . ?
O3 Li1 O7 116.5(6) . . ?
O7' Li1 O8' 96.9(8) . . ?
O6 Li1 O8' 115.2(7) . . ?
O3 Li1 O8' 112.6(6) . . ?
O7' Li1 C49' 27.4(6) . . ?
O6 Li1 C49' 141.3(6) . . ?
O3 Li1 C49' 124.8(6) . . ?
O8' Li1 C49' 83.2(6) . . ?
O7' Li1 Mn1 124.9(7) . . ?
O6 Li1 Mn1 42.8(2) . . ?
O8 Li1 Mn1 153.5(6) . . ?
O3 Li1 Mn1 42.8(2) . . ?
O7 Li1 Mn1 109.4(4) . . ?
O8' Li1 Mn1 137.1(6) . . ?
C49' Li1 Mn1 138.6(6) . . ?
O1 Si1 O2 110.39(18) . . ?
O1 Si1 C1' 114.8(15) . . ?
O2 Si1 C1' 105.0(8) . . ?
O1 Si1 C7 114.6(2) . . ?
O2 Si1 C7 107.1(2) . . ?
C1' Si1 C7 104.1(17) . . ?
O1 Si1 C1 106.4(7) . . ?
O2 Si1 C1 110.2(4) . . ?
C7 Si1 C1 108.1(7) . . ?
O1 Si1 Li2 28.2(2) . . ?
O2 Si1 Li2 130.4(2) . . ?
C1' Si1 Li2 88.4(14) . . ?
C7 Si1 Li2 115.6(2) . . ?
C1 Si1 Li2 79.9(6) . . ?
O3 Si2 O2 110.92(18) . . ?
O3 Si2 C19' 102.9(11) . . ?
O2 Si2 C19' 110.5(10) . . ?
O3 Si2 C19 112.6(5) . . ?
O2 Si2 C19 106.7(5) . . ?
O3 Si2 C13 111.5(2) . . ?
O2 Si2 C13 107.4(2) . . ?
C19' Si2 C13 113.6(7) . . ?
C19 Si2 C13 107.3(4) . . ?
O10' Li2 O9' 106(2) . . ?
O10' Li2 O1 121(3) . . ?
O9' Li2 O1 112.4(6) . . ?
O10' Li2 O4 123(3) . . ?
O9' Li2 O4 109.2(6) . . ?
O1 Li2 O4 83.2(4) . . ?
O1 Li2 O10 122.1(8) . . ?
O4 Li2 O10 116.5(7) . . ?
O1 Li2 O9 105.3(10) . . ?
O4 Li2 O9 113.3(14) . . ?
O10 Li2 O9 113.0(11) . . ?
O10' Li2 C64' 28.5(16) . . ?
O9' Li2 C64' 134.5(12) . . ?
O1 Li2 C64' 102.8(14) . . ?
O4 Li2 C64' 102.6(12) . . ?
O10' Li2 Mn1 145(2) . . ?
O9' Li2 Mn1 108.4(5) . . ?
O1 Li2 Mn1 42.6(2) . . ?
O4 Li2 Mn1 42.5(2) . . ?
O10 Li2 Mn1 140.7(6) . . ?
O9 Li2 Mn1 106.3(10) . . ?
C64' Li2 Mn1 117.0(11) . . ?
O10' Li2 Si1 106(3) . . ?
O9' Li2 Si1 104.2(6) . . ?
O1 Li2 Si1 23.35(17) . . ?
O4 Li2 Si1 106.5(4) . . ?
O10 Li2 Si1 109.1(8) . . ?
O9 Li2 Si1 96.1(12) . . ?
C64' Li2 Si1 96.7(15) . . ?
Mn1 Li2 Si1 65.5(2) . . ?
O4 Si3 O5 111.05(18) . . ?
O4 Si3 C31 113.1(2) . . ?
O5 Si3 C31 107.3(2) . . ?
O4 Si3 C25 109.6(2) . . ?
O5 Si3 C25 107.7(2) . . ?
C31 Si3 C25 107.9(2) . . ?
O6 Si4 O5 110.82(18) . . ?
O6 Si4 C43 106.0(7) . . ?
O5 Si4 C43 109.8(14) . . ?
O6 Si4 C37 109.4(2) . . ?
O5 Si4 C37 107.5(2) . . ?
C43 Si4 C37 113.3(12) . . ?
O6 Si4 C43' 114.8(7) . . ?
O5 Si4 C43' 107.1(14) . . ?
C37 Si4 C43' 106.9(11) . . ?
Si1 O1 Mn1 135.3(2) . . ?
Si1 O1 Li2 128.4(3) . . ?
Mn1 O1 Li2 94.6(3) . . ?
Si2 O2 Si1 130.8(2) . . ?
Si2 O3 Mn1 136.1(2) . . ?
Si2 O3 Li1 129.3(3) . . ?
Mn1 O3 Li1 93.0(3) . . ?
Si3 O4 Mn1 135.0(2) . . ?
Si3 O4 Li2 129.4(3) . . ?
Mn1 O4 Li2 94.0(3) . . ?
Si4 O5 Si3 129.6(2) . . ?
Si4 O6 Mn1 136.2(2) . . ?
Si4 O6 Li1 129.9(3) . . ?
Mn1 O6 Li1 93.7(3) . . ?
C6 C1 C2 116.9(11) . . ?
C6 C1 Si1 123.5(10) . . ?
C2 C1 Si1 119.4(9) . . ?
C3 C2 C1 122.1(13) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C4 C3 C2 119.5(12) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 120.2(8) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.4(8) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 121.8(9) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6' C1' C2' 115(2) . . ?
C6' C1' Si1 123.5(19) . . ?
C2' C1' Si1 120.7(17) . . ?
C1' C2' C3' 124(2) . . ?
C1' C2' H2' 118.2 . . ?
C3' C2' H2' 118.2 . . ?
C4' C3' C2' 119(2) . . ?
C4' C3' H3' 120.5 . . ?
C2' C3' H3' 120.5 . . ?
C3' C4' C5' 119.2(16) . . ?
C3' C4' H4' 120.4 . . ?
C5' C4' H4' 120.4 . . ?
C4' C5' C6' 120.2(14) . . ?
C4' C5' H5' 119.9 . . ?
C6' C5' H5' 119.9 . . ?
C1' C6' C5' 122.7(17) . . ?
C1' C6' H6' 118.7 . . ?
C5' C6' H6' 118.7 . . ?
C12 C7 C8 118.2(5) . . ?
C12 C7 Si1 124.3(4) . . ?
C8 C7 Si1 117.4(4) . . ?
C7 C8 C9 120.9(6) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 119.9(6) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 119.6(6) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.9(6) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C11 120.4(6) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C18 C13 C14 117.6(6) . . ?
C18 C13 Si2 123.1(5) . . ?
C14 C13 Si2 119.3(5) . . ?
C15 C14 C13 122.0(7) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C16 C15 C14 119.2(8) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 122.3(7) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C16 C17 C18 118.7(7) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C13 C18 C17 120.0(7) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C24 C19 C20 117.8(10) . . ?
C24 C19 Si2 123.0(9) . . ?
C20 C19 Si2 119.1(9) . . ?
C21 C20 C19 121.0(11) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 120.0(12) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.7(9) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C24 118.6(8) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C19 C24 C23 121.9(9) . . ?
C19 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C24' C19' C20' 116(2) . . ?
C24' C19' Si2 118.5(17) . . ?
C20' C19' Si2 125.9(16) . . ?
C21' C20' C19' 123(2) . . ?
C21' C20' H20' 118.3 . . ?
C19' C20' H20' 118.3 . . ?
C20' C21' C22' 120(2) . . ?
C20' C21' H21' 120.2 . . ?
C22' C21' H21' 120.2 . . ?
C23' C22' C21' 117.9(16) . . ?
C23' C22' H22' 121.0 . . ?
C21' C22' H22' 121.0 . . ?
C24' C23' C22' 122.1(14) . . ?
C24' C23' H23' 118.9 . . ?
C22' C23' H23' 118.9 . . ?
C19' C24' C23' 121.4(16) . . ?
C19' C24' H24' 119.3 . . ?
C23' C24' H24' 119.3 . . ?
C30 C25 C26 117.3(5) . . ?
C30 C25 Si3 122.8(4) . . ?
C26 C25 Si3 119.8(4) . . ?
C27 C26 C25 122.3(5) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C26 C27 C28 119.5(6) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C29 119.3(6) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C30 C29 C28 120.6(6) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C25 120.9(6) . . ?
C29 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
C32 C31 C36 116.9(5) . . ?
C32 C31 Si3 124.6(4) . . ?
C36 C31 Si3 118.4(4) . . ?
C31 C32 C33 121.8(6) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C34 C33 C32 120.7(6) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 119.0(6) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C34 C35 C36 121.2(7) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C31 C36 C35 120.4(7) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C38 C37 C42 117.0(6) . . ?
C38 C37 Si4 120.6(5) . . ?
C42 C37 Si4 122.0(4) . . ?
C37 C38 C39 121.5(8) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 H38 119.3 . . ?
C40 C39 C38 119.3(8) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C41 C40 C39 120.1(7) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 120.1(8) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C37 C42 C41 121.8(7) . . ?
C37 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C48 C43 C44 116.7(13) . . ?
C48 C43 Si4 122.1(12) . . ?
C44 C43 Si4 121.2(12) . . ?
C45 C44 C43 121.1(13) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C44 C45 C46 121.2(12) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C47 C46 C45 118.5(11) . . ?
C47 C46 H46 120.7 . . ?
C45 C46 H46 120.7 . . ?
C46 C47 C48 120.3(13) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C43 C48 C47 122.2(14) . . ?
C43 C48 H48 118.9 . . ?
C47 C48 H48 118.9 . . ?
C44' C43' C48' 118.4(15) . . ?
C44' C43' Si4 120.8(14) . . ?
C48' C43' Si4 120.8(14) . . ?
C43' C44' C45' 121.4(15) . . ?
C43' C44' H44' 119.3 . . ?
C45' C44' H44' 119.3 . . ?
C46' C45' C44' 118.8(15) . . ?
C46' C45' H45' 120.6 . . ?
C44' C45' H45' 120.6 . . ?
C45' C46' C47' 121.3(13) . . ?
C45' C46' H46' 119.3 . . ?
C47' C46' H46' 119.4 . . ?
C46' C47' C48' 119.8(14) . . ?
C46' C47' H47' 120.1 . . ?
C48' C47' H47' 120.1 . . ?
C47' C48' C43' 120.3(15) . . ?
C47' C48' H48' 119.8 . . ?
C43' C48' H48' 119.9 . . ?
C49 O7 C52 107.9(13) . . ?
C49 O7 Li1 128.4(6) . . ?
C52 O7 Li1 116.8(12) . . ?
O7 C49 C50 105.9(8) . . ?
O7 C49 H49A 110.6 . . ?
C50 C49 H49A 110.6 . . ?
O7 C49 H49B 110.6 . . ?
C50 C49 H49B 110.6 . . ?
H49A C49 H49B 108.7 . . ?
C51 C50 C49 110.2(10) . . ?
C51 C50 H50A 109.6 . . ?
C49 C50 H50A 109.6 . . ?
C51 C50 H50B 109.6 . . ?
C49 C50 H50B 109.6 . . ?
H50A C50 H50B 108.1 . . ?
C50 C51 C52 105.6(15) . . ?
C50 C51 H51A 110.6 . . ?
C52 C51 H51A 110.6 . . ?
C50 C51 H51B 110.6 . . ?
C52 C51 H51B 110.6 . . ?
H51A C51 H51B 108.7 . . ?
O7 C52 C51 104.9(18) . . ?
O7 C52 H52A 110.8 . . ?
C51 C52 H52A 110.8 . . ?
O7 C52 H52B 110.8 . . ?
C51 C52 H52B 110.8 . . ?
H52A C52 H52B 108.8 . . ?
C52' O7' C49' 105(3) . . ?
C52' O7' Li1 133(3) . . ?
C49' O7' Li1 118.7(11) . . ?
O7' C49' C50' 106.5(16) . . ?
O7' C49' Li1 33.9(7) . . ?
C50' C49' Li1 134.5(14) . . ?
O7' C49' H49C 110.4 . . ?
C50' C49' H49C 110.4 . . ?
Li1 C49' H49C 80.8 . . ?
O7' C49' H49D 110.4 . . ?
C50' C49' H49D 110.4 . . ?
Li1 C49' H49D 106.6 . . ?
H49C C49' H49D 108.6 . . ?
C51' C50' C49' 103.5(16) . . ?
C51' C50' H50C 111.1 . . ?
C49' C50' H50C 111.1 . . ?
C51' C50' H50D 111.1 . . ?
C49' C50' H50D 111.1 . . ?
H50C C50' H50D 109.0 . . ?
C52' C51' C50' 97(3) . . ?
C52' C51' H51C 112.4 . . ?
C50' C51' H51C 112.4 . . ?
C52' C51' H51D 112.4 . . ?
C50' C51' H51D 112.4 . . ?
H51C C51' H51D 109.9 . . ?
O7' C52' C51' 106(4) . . ?
O7' C52' H52C 110.4 . . ?
C51' C52' H52C 110.4 . . ?
O7' C52' H52D 110.4 . . ?
C51' C52' H52D 110.4 . . ?
H52C C52' H52D 108.6 . . ?
C56 O8 C53 109.4(7) . . ?
C56 O8 Li1 129.4(7) . . ?
C53 O8 Li1 120.7(6) . . ?
O8 C53 C54 104.5(7) . . ?
O8 C53 H53A 110.8 . . ?
C54 C53 H53A 110.8 . . ?
O8 C53 H53B 110.8 . . ?
C54 C53 H53B 110.8 . . ?
H53A C53 H53B 108.9 . . ?
C55 C54 C53 103.0(8) . . ?
C55 C54 H54A 111.2 . . ?
C53 C54 H54A 111.2 . . ?
C55 C54 H54B 111.2 . . ?
C53 C54 H54B 111.2 . . ?
H54A C54 H54B 109.1 . . ?
C54 C55 C56 102.7(9) . . ?
C54 C55 H55A 111.2 . . ?
C56 C55 H55A 111.2 . . ?
C54 C55 H55B 111.2 . . ?
C56 C55 H55B 111.2 . . ?
H55A C55 H55B 109.1 . . ?
O8 C56 C55 104.9(9) . . ?
O8 C56 H56A 110.8 . . ?
C55 C56 H56A 110.8 . . ?
O8 C56 H56B 110.8 . . ?
C55 C56 H56B 110.8 . . ?
H56A C56 H56B 108.8 . . ?
C56' O8' C53' 107.3(11) . . ?
C56' O8' Li1 122.2(10) . . ?
C53' O8' Li1 124.6(11) . . ?
O8' C53' C54' 106.2(12) . . ?
O8' C53' H53C 110.5 . . ?
C54' C53' H53C 110.5 . . ?
O8' C53' H53D 110.5 . . ?
C54' C53' H53D 110.5 . . ?
H53C C53' H53D 108.7 . . ?
C55' C54' C53' 104.8(13) . . ?
C55' C54' H54C 110.8 . . ?
C53' C54' H54C 110.8 . . ?
C55' C54' H54D 110.8 . . ?
C53' C54' H54D 110.8 . . ?
H54C C54' H54D 108.9 . . ?
C54' C55' C56' 102.0(13) . . ?
C54' C55' H55C 111.4 . . ?
C56' C55' H55C 111.4 . . ?
C54' C55' H55D 111.4 . . ?
C56' C55' H55D 111.4 . . ?
H55C C55' H55D 109.2 . . ?
O8' C56' C55' 108.0(13) . . ?
O8' C56' H56C 110.1 . . ?
C55' C56' H56C 110.1 . . ?
O8' C56' H56D 110.1 . . ?
C55' C56' H56D 110.1 . . ?
H56C C56' H56D 108.4 . . ?
C60 O9 C57 103(2) . . ?
C60 O9 Li2 137.3(19) . . ?
C57 O9 Li2 118.9(19) . . ?
O9 C57 C58 104(2) . . ?
O9 C57 H57A 110.9 . . ?
C58 C57 H57A 110.9 . . ?
O9 C57 H57B 110.9 . . ?
C58 C57 H57B 110.9 . . ?
H57A C57 H57B 108.9 . . ?
C59 C58 C57 100(2) . . ?
C59 C58 H58A 111.8 . . ?
C57 C58 H58A 111.8 . . ?
C59 C58 H58B 111.8 . . ?
C57 C58 H58B 111.8 . . ?
H58A C58 H58B 109.5 . . ?
C58 C59 C60 106.3(17) . . ?
C58 C59 H59A 110.5 . . ?
C60 C59 H59A 110.5 . . ?
C58 C59 H59B 110.5 . . ?
C60 C59 H59B 110.5 . . ?
H59A C59 H59B 108.7 . . ?
O9 C60 C59 106.5(18) . . ?
O9 C60 H60A 110.4 . . ?
C59 C60 H60A 110.4 . . ?
O9 C60 H60B 110.4 . . ?
C59 C60 H60B 110.4 . . ?
H60A C60 H60B 108.6 . . ?
C60' O9' C57' 108.6(9) . . ?
C60' O9' Li2 133.9(9) . . ?
C57' O9' Li2 116.9(8) . . ?
O9' C57' C58' 105.9(10) . . ?
O9' C57' H57C 110.5 . . ?
C58' C57' H57C 110.5 . . ?
O9' C57' H57D 110.5 . . ?
C58' C57' H57D 110.5 . . ?
H57C C57' H57D 108.7 . . ?
C59' C58' C57' 102.8(12) . . ?
C59' C58' H58C 111.2 . . ?
C57' C58' H58C 111.2 . . ?
C59' C58' H58D 111.2 . . ?
C57' C58' H58D 111.2 . . ?
H58C C58' H58D 109.1 . . ?
C58' C59' C60' 105.0(9) . . ?
C58' C59' H59C 110.7 . . ?
C60' C59' H59C 110.7 . . ?
C58' C59' H59D 110.7 . . ?
C60' C59' H59D 110.7 . . ?
H59C C59' H59D 108.8 . . ?
O9' C60' C59' 107.1(10) . . ?
O9' C60' H60C 110.3 . . ?
C59' C60' H60C 110.3 . . ?
O9' C60' H60D 110.3 . . ?
C59' C60' H60D 110.3 . . ?
H60C C60' H60D 108.5 . . ?
C64 O10 C61 108.9(8) . . ?
C64 O10 Li2 124.2(10) . . ?
C61 O10 Li2 126.7(10) . . ?
O10 C61 C62 105.5(10) . . ?
O10 C61 H61A 110.6 . . ?
C62 C61 H61A 110.7 . . ?
O10 C61 H61B 110.7 . . ?
C62 C61 H61B 110.6 . . ?
H61A C61 H61B 108.8 . . ?
C63 C62 C61 103.0(10) . . ?
C63 C62 H62A 111.2 . . ?
C61 C62 H62A 111.2 . . ?
C63 C62 H62B 111.2 . . ?
C61 C62 H62B 111.2 . . ?
H62A C62 H62B 109.1 . . ?
C62 C63 C64 102.8(10) . . ?
C62 C63 H63A 111.2 . . ?
C64 C63 H63A 111.2 . . ?
C62 C63 H63B 111.2 . . ?
C64 C63 H63B 111.2 . . ?
H63A C63 H63B 109.1 . . ?
O10 C64 C63 104.6(9) . . ?
O10 C64 H64A 110.8 . . ?
C63 C64 H64A 110.8 . . ?
O10 C64 H64B 110.8 . . ?
C63 C64 H64B 110.8 . . ?
H64A C64 H64B 108.9 . . ?
C64' O10' C61' 108(2) . . ?
C64' O10' Li2 113(4) . . ?
C61' O10' Li2 139(4) . . ?
O10' C61' C62' 105(3) . . ?
O10' C61' H61C 110.8 . . ?
C62' C61' H61C 110.8 . . ?
O10' C61' H61D 110.8 . . ?
C62' C61' H61D 110.8 . . ?
H61C C61' H61D 108.9 . . ?
C63' C62' C61' 100(3) . . ?
C63' C62' H62C 111.8 . . ?
C61' C62' H62C 111.7 . . ?
C63' C62' H62D 111.7 . . ?
C61' C62' H62D 111.8 . . ?
H62C C62' H62D 109.5 . . ?
C62' C63' C64' 101(3) . . ?
C62' C63' H63C 111.6 . . ?
C64' C63' H63C 111.6 . . ?
C62' C63' H63D 111.6 . . ?
C64' C63' H63D 111.6 . . ?
H63C C63' H63D 109.4 . . ?
O10' C64' C63' 104(2) . . ?
O10' C64' Li2 39(3) . . ?
C63' C64' Li2 140(4) . . ?
O10' C64' H64C 111.0 . . ?
C63' C64' H64C 111.0 . . ?
Li2 C64' H64C 99.3 . . ?
O10' C64' H64D 111.0 . . ?
C63' C64' H64D 111.0 . . ?
Li2 C64' H64D 81.6 . . ?
H64C C64' H64D 109.0 . . ?
C5A O1A C2A 99.9(18) . . ?
O1A C2A C3A 108.2(19) . . ?
O1A C2A H2A1 110.1 . . ?
C3A C2A H2A1 110.1 . . ?
O1A C2A H2A2 110.1 . . ?
C3A C2A H2A2 110.0 . . ?
H2A1 C2A H2A2 108.4 . . ?
C4A C3A C2A 103.7(15) . . ?
C4A C3A H3A1 111.0 . . ?
C2A C3A H3A1 111.0 . . ?
C4A C3A H3A2 111.0 . . ?
C2A C3A H3A2 111.0 . . ?
H3A1 C3A H3A2 109.0 . . ?
C3A C4A C5A 101.4(13) . . ?
C3A C4A H4A1 111.5 . . ?
C5A C4A H4A1 111.5 . . ?
C3A C4A H4A2 111.5 . . ?
C5A C4A H4A2 111.5 . . ?
H4A1 C4A H4A2 109.3 . . ?
O1A C5A C4A 111.9(15) . . ?
O1A C5A H5A1 109.2 . . ?
C4A C5A H5A1 109.2 . . ?
O1A C5A H5A2 109.2 . . ?
C4A C5A H5A2 109.2 . . ?
H5A1 C5A H5A2 107.9 . . ?
C2A' O1A' C5A' 109.2(15) . . ?
O1A' C2A' C3A' 108.7(15) . . ?
O1A' C2A' H2A3 109.9 . . ?
C3A' C2A' H2A3 109.9 . . ?
O1A' C2A' H2A4 109.9 . . ?
C3A' C2A' H2A4 109.9 . . ?
H2A3 C2A' H2A4 108.3 . . ?
C4A' C3A' C2A' 100.9(14) . . ?
C4A' C3A' H3A3 111.6 . . ?
C2A' C3A' H3A3 111.6 . . ?
C4A' C3A' H3A4 111.6 . . ?
C2A' C3A' H3A4 111.6 . . ?
H3A3 C3A' H3A4 109.4 . . ?
C3A' C4A' C5A' 102.8(15) . . ?
C3A' C4A' H4A3 111.2 . . ?
C5A' C4A' H4A3 111.2 . . ?
C3A' C4A' H4A4 111.2 . . ?
C5A' C4A' H4A4 111.2 . . ?
H4A3 C4A' H4A4 109.1 . . ?
O1A' C5A' C4A' 106.8(16) . . ?
O1A' C5A' H5A3 110.4 . . ?
C4A' C5A' H5A3 110.4 . . ?
O1A' C5A' H5A4 110.4 . . ?
C4A' C5A' H5A4 110.4 . . ?
H5A3 C5A' H5A4 108.6 . . ?
C5A" O1A" C2A" 107.1(19) . . ?
O1A" C2A" C3A" 105.6(18) . . ?
O1A" C2A" H2A5 110.6 . . ?
C3A" C2A" H2A5 110.6 . . ?
O1A" C2A" H2A6 110.6 . . ?
C3A" C2A" H2A6 110.6 . . ?
H2A5 C2A" H2A6 108.8 . . ?
C4A" C3A" C2A" 102.9(18) . . ?
C4A" C3A" H3A5 111.2 . . ?
C2A" C3A" H3A5 111.2 . . ?
C4A" C3A" H3A6 111.2 . . ?
C2A" C3A" H3A6 111.2 . . ?
H3A5 C3A" H3A6 109.1 . . ?
C3A" C4A" C5A" 104.3(18) . . ?
C3A" C4A" H4A5 110.9 . . ?
C5A" C4A" H4A5 110.9 . . ?
C3A" C4A" H4A6 110.9 . . ?
C5A" C4A" H4A6 110.9 . . ?
H4A5 C4A" H4A6 108.9 . . ?
O1A" C5A" C4A" 108.8(18) . . ?
O1A" C5A" H5A5 109.9 . . ?
C4A" C5A" H5A5 109.9 . . ?
O1A" C5A" H5A6 109.9 . . ?
C4A" C5A" H5A6 109.9 . . ?
H5A5 C5A" H5A6 108.3 . . ?
C2B O1B C5B 99.4(18) . . ?
O1B C2B C3B 103.4(16) . . ?
O1B C2B H2B1 111.1 . . ?
C3B C2B H2B1 111.1 . . ?
O1B C2B H2B2 111.1 . . ?
C3B C2B H2B2 111.1 . . ?
H2B1 C2B H2B2 109.0 . . ?
C4B C3B C2B 99.9(14) . . ?
C4B C3B H3B1 111.8 . . ?
C2B C3B H3B1 111.8 . . ?
C4B C3B H3B2 111.8 . . ?
C2B C3B H3B2 111.8 . . ?
H3B1 C3B H3B2 109.5 . . ?
C3B C4B C5B 106.4(13) . . ?
C3B C4B H4B1 110.4 . . ?
C5B C4B H4B1 110.4 . . ?
C3B C4B H4B2 110.4 . . ?
C5B C4B H4B2 110.4 . . ?
H4B1 C4B H4B2 108.6 . . ?
O1B C5B C4B 103.8(13) . . ?
O1B C5B H5B1 111.0 . . ?
C4B C5B H5B1 111.0 . . ?
O1B C5B H5B2 111.0 . . ?
C4B C5B H5B2 111.0 . . ?
H5B1 C5B H5B2 109.0 . . ?
C5B' O1B' C2B' 106.4(17) . . ?
O1B' C2B' C3B' 105.6(17) . . ?
O1B' C2B' H2B3 110.6 . . ?
C3B' C2B' H2B3 110.6 . . ?
O1B' C2B' H2B4 110.6 . . ?
C3B' C2B' H2B4 110.6 . . ?
H2B3 C2B' H2B4 108.8 . . ?
C4B' C3B' C2B' 99.2(19) . . ?
C4B' C3B' H3B3 111.9 . . ?
C2B' C3B' H3B3 111.9 . . ?
C4B' C3B' H3B4 111.9 . . ?
C2B' C3B' H3B4 111.9 . . ?
H3B3 C3B' H3B4 109.6 . . ?
C3B' C4B' C5B' 98(2) . . ?
C3B' C4B' H4B3 112.1 . . ?
C5B' C4B' H4B3 112.1 . . ?
C3B' C4B' H4B4 112.1 . . ?
C5B' C4B' H4B4 112.1 . . ?
H4B3 C4B' H4B4 109.8 . . ?
O1B' C5B' C4B' 107.2(18) . . ?
O1B' C5B' H5B3 110.3 . . ?
C4B' C5B' H5B3 110.3 . . ?
O1B' C5B' H5B4 110.3 . . ?
C4B' C5B' H5B4 110.3 . . ?
H5B3 C5B' H5B4 108.5 . . ?

_refine_diff_density_max         0.523
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_li0245
_database_code_depnum_ccdc_archive 'CCDC 1573179'
_audit_update_record             
;
2017-09-07 deposited with the CCDC.
2017-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H80 Cl2 Li4 Mn O11 Si4, 2(C4 H8 O)'
_chemical_formula_sum            'C76 H96 Cl2 Li4 Mn O13 Si4'
_chemical_formula_weight         1483.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   13.5878(3)
_cell_length_b                   42.7842(12)
_cell_length_c                   13.6537(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.723(2)
_cell_angle_gamma                90
_cell_volume                     7845.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    40464
_cell_measurement_theta_min      1.904
_cell_measurement_theta_max      25.084

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_F_000             3132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.356
_shelx_estimated_absorpt_T_min   0.895
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            40463
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.078
_diffrn_reflns_theta_max         25.084
_diffrn_reflns_theta_full        25.084
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             13658
_reflns_number_gt                9457
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'X-Area (STOE & Cie, 2002)'
_computing_cell_refinement       'X-Area (STOE & Cie, 2002)'
_computing_data_reduction        'X-Area and X-Red (STOE & Cie, 2002)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1997)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Diamond (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0594P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13658
_refine_ls_number_parameters     1317
_refine_ls_number_restraints     3594
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1093
_refine_ls_wR_factor_gt          0.0985
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_restrained_S_all      0.900
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8715(2) 0.18293(6) -0.0645(2) 0.0372(6) Uani 1 1 d . U . . .
C2 C 0.8468(2) 0.19369(7) -0.1613(2) 0.0465(7) Uani 1 1 d . U . . .
H1 H 0.778685 0.194384 -0.190352 0.056 Uiso 1 1 calc R U . . .
C3 C 0.9186(3) 0.20340(8) -0.2165(2) 0.0589(9) Uani 1 1 d . U . . .
H2 H 0.899562 0.210691 -0.282325 0.071 Uiso 1 1 calc R U . . .
C4 C 1.0177(3) 0.20250(9) -0.1758(3) 0.0646(10) Uani 1 1 d . U . . .
H3 H 1.067144 0.209120 -0.213504 0.078 Uiso 1 1 calc R U . . .
C5 C 1.0445(2) 0.19205(10) -0.0810(3) 0.0680(10) Uani 1 1 d . U . . .
H4 H 1.112766 0.191402 -0.052472 0.082 Uiso 1 1 calc R U . . .
C6 C 0.9720(2) 0.18242(8) -0.0265(2) 0.0530(8) Uani 1 1 d . U . . .
H5 H 0.991871 0.175186 0.039272 0.064 Uiso 1 1 calc R U . . .
C7 C 0.7260(2) 0.21249(7) 0.05054(19) 0.0376(6) Uani 1 1 d . U . . .
C8 C 0.6354(3) 0.21592(8) 0.0839(3) 0.0584(9) Uani 1 1 d . U . . .
H6 H 0.595884 0.197880 0.089638 0.070 Uiso 1 1 calc R U . . .
C9 C 0.6004(3) 0.24472(9) 0.1090(3) 0.0699(10) Uani 1 1 d . U . . .
H7 H 0.537743 0.246196 0.131549 0.084 Uiso 1 1 calc R U . . .
C10 C 0.6551(3) 0.27082(8) 0.1017(3) 0.0602(9) Uani 1 1 d . U . . .
H8 H 0.630766 0.290631 0.118343 0.072 Uiso 1 1 calc R U . . .
C11 C 0.7454(3) 0.26852(8) 0.0702(3) 0.0670(10) Uani 1 1 d . U . . .
H9 H 0.784513 0.286709 0.065529 0.080 Uiso 1 1 calc R U . . .
C12 C 0.7799(2) 0.23952(8) 0.0450(3) 0.0583(9) Uani 1 1 d . U . . .
H10 H 0.842995 0.238275 0.023282 0.070 Uiso 1 1 calc R U . . .
C13 C 0.8261(2) 0.14827(7) 0.3156(2) 0.0444(7) Uani 1 1 d . U . . .
C14 C 0.8969(2) 0.17138(8) 0.3342(3) 0.0576(8) Uani 1 1 d . U . . .
H11 H 0.923129 0.180614 0.280386 0.069 Uiso 1 1 calc R U . . .
C15 C 0.9307(3) 0.18147(10) 0.4298(3) 0.0765(11) Uani 1 1 d . U . . .
H12 H 0.979403 0.197533 0.440299 0.092 Uiso 1 1 calc R U . . .
C16 C 0.8953(3) 0.16881(11) 0.5085(3) 0.0796(12) Uani 1 1 d . U . . .
H13 H 0.921171 0.175313 0.573832 0.096 Uiso 1 1 calc R U . . .
C17 C 0.8227(4) 0.14678(12) 0.4934(3) 0.0964(15) Uani 1 1 d . U . . .
H14 H 0.795090 0.138502 0.547773 0.116 Uiso 1 1 calc R U . . .
C18 C 0.7890(4) 0.13643(10) 0.3976(3) 0.0836(13) Uani 1 1 d . U . . .
H15 H 0.739052 0.120737 0.387884 0.100 Uiso 1 1 calc R U . . .
C19 C 0.8475(2) 0.09394(7) 0.1818(2) 0.0454(7) Uani 1 1 d . U . . .
C20 C 0.9502(2) 0.09286(9) 0.1851(3) 0.0650(9) Uani 1 1 d . U . . .
H16 H 0.986579 0.111889 0.188800 0.078 Uiso 1 1 calc R U . . .
C21 C 1.0007(3) 0.06504(11) 0.1830(4) 0.0861(13) Uani 1 1 d . U . . .
H17 H 1.070942 0.065124 0.185615 0.103 Uiso 1 1 calc R U . . .
C22 C 0.9508(4) 0.03759(10) 0.1774(4) 0.0905(13) Uani 1 1 d . U . . .
H18 H 0.985822 0.018387 0.176668 0.109 Uiso 1 1 calc R U . . .
C23 C 0.8497(4) 0.03773(9) 0.1729(3) 0.0813(12) Uani 1 1 d . U . . .
H19 H 0.814359 0.018498 0.168160 0.098 Uiso 1 1 calc R U . . .
C24 C 0.7982(3) 0.06551(8) 0.1751(3) 0.0595(8) Uani 1 1 d . U . . .
H20 H 0.727920 0.065096 0.172054 0.071 Uiso 1 1 calc R U . . .
C25 C 0.3332(2) 0.06693(6) 0.0566(2) 0.0381(6) Uani 1 1 d . U . . .
C26 C 0.4107(2) 0.04541(7) 0.0698(2) 0.0466(7) Uani 1 1 d . U . . .
H21 H 0.477125 0.052634 0.087578 0.056 Uiso 1 1 calc R U . . .
C27 C 0.3930(3) 0.01360(8) 0.0577(3) 0.0578(8) Uani 1 1 d . U . . .
H22 H 0.447190 -0.000677 0.067132 0.069 Uiso 1 1 calc R U . . .
C28 C 0.2985(3) 0.00280(8) 0.0323(3) 0.0663(10) Uani 1 1 d . U . . .
H23 H 0.286628 -0.018990 0.024063 0.080 Uiso 1 1 calc R U . . .
C29 C 0.2207(3) 0.02326(8) 0.0187(3) 0.0686(10) Uani 1 1 d . U . . .
H24 H 0.154619 0.015744 0.000573 0.082 Uiso 1 1 calc R U . . .
C30 C 0.2381(2) 0.05506(7) 0.0313(3) 0.0540(8) Uani 1 1 d . U . . .
H25 H 0.183203 0.069057 0.022336 0.065 Uiso 1 1 calc R U . . .
C31 C 0.26929(19) 0.12272(6) 0.16314(19) 0.0370(6) Uani 1 1 d . U . . .
C32 C 0.2753(2) 0.10784(7) 0.2547(2) 0.0460(7) Uani 1 1 d . U . . .
H26 H 0.319101 0.090611 0.269324 0.055 Uiso 1 1 calc R U . . .
C33 C 0.2181(3) 0.11783(9) 0.3247(2) 0.0569(8) Uani 1 1 d . U . . .
H27 H 0.222889 0.107323 0.386509 0.068 Uiso 1 1 calc R U . . .
C34 C 0.1549(3) 0.14273(9) 0.3053(2) 0.0618(9) Uani 1 1 d . U . . .
H28 H 0.116920 0.149822 0.353870 0.074 Uiso 1 1 calc R U . . .
C35 C 0.1469(2) 0.15728(8) 0.2155(2) 0.0563(8) Uani 1 1 d . U . . .
H29 H 0.102647 0.174428 0.201312 0.068 Uiso 1 1 calc R U . . .
C36 C 0.2028(2) 0.14726(7) 0.1451(2) 0.0439(7) Uani 1 1 d . U . . .
H30 H 0.195389 0.157489 0.082704 0.053 Uiso 1 1 calc R U . . .
C37 C 0.2873(2) 0.14531(6) -0.23176(19) 0.0371(6) Uani 1 1 d . U . . .
C38 C 0.1852(2) 0.14036(9) -0.2421(2) 0.0537(8) Uani 1 1 d . U . . .
H31 H 0.154561 0.138661 -0.184228 0.064 Uiso 1 1 calc R U . . .
C39 C 0.1273(2) 0.13785(10) -0.3332(2) 0.0629(9) Uani 1 1 d . U . . .
H32 H 0.057761 0.134355 -0.337417 0.075 Uiso 1 1 calc R U . . .
C40 C 0.1690(3) 0.14035(8) -0.4179(2) 0.0579(8) Uani 1 1 d . U . . .
H33 H 0.128898 0.138405 -0.480908 0.069 Uiso 1 1 calc R U . . .
C41 C 0.2692(3) 0.14568(8) -0.4109(2) 0.0524(8) Uani 1 1 d . U . . .
H34 H 0.298623 0.147591 -0.469460 0.063 Uiso 1 1 calc R U . . .
C42 C 0.3275(2) 0.14828(7) -0.3198(2) 0.0441(7) Uani 1 1 d . U . . .
H35 H 0.396755 0.152201 -0.316493 0.053 Uiso 1 1 calc R U . . .
C43 C 0.34047(19) 0.19081(6) -0.0660(2) 0.0401(6) Uani 1 1 d . U . . .
C44 C 0.3554(2) 0.19928(7) 0.0342(3) 0.0560(8) Uani 1 1 d . U . . .
H36 H 0.381102 0.184219 0.082505 0.067 Uiso 1 1 calc R U . . .
C45 C 0.3338(3) 0.22888(9) 0.0648(3) 0.0756(11) Uani 1 1 d . U . . .
H37 H 0.343562 0.233808 0.133382 0.091 Uiso 1 1 calc R U . . .
C46 C 0.2986(3) 0.25108(9) -0.0031(4) 0.0810(12) Uani 1 1 d . U . . .
H38 H 0.283936 0.271465 0.018217 0.097 Uiso 1 1 calc R U . . .
C47 C 0.2843(3) 0.24399(8) -0.1019(4) 0.0743(11) Uani 1 1 d . U . . .
H39 H 0.260376 0.259562 -0.149226 0.089 Uiso 1 1 calc R U . . .
C48 C 0.3045(2) 0.21409(7) -0.1334(3) 0.0555(8) Uani 1 1 d . U . . .
H40 H 0.293630 0.209440 -0.202274 0.067 Uiso 1 1 calc R U . . .
Li1 Li 0.5789(3) 0.16536(11) -0.1535(3) 0.0387(10) Uani 1 1 d . U . . .
Li2 Li 0.7191(4) 0.11868(11) -0.1307(4) 0.0459(11) Uani 1 1 d . U . . .
Li3 Li 0.5033(4) 0.10518(12) -0.1907(4) 0.0511(12) Uani 1 1 d . U . . .
Li4 Li 0.5482(4) 0.13009(12) 0.2262(3) 0.0439(10) Uani 1 1 d . U . . .
O1 O 0.68429(13) 0.15340(4) -0.04744(12) 0.0336(4) Uani 1 1 d . U . . .
O2 O 0.66533(13) 0.12980(5) 0.16475(13) 0.0405(4) Uani 1 1 d . U . . .
O3 O 0.82795(13) 0.15586(5) 0.11103(14) 0.0426(5) Uani 1 1 d . U . . .
O4 O 0.46496(13) 0.11912(4) 0.10818(13) 0.0384(4) Uani 1 1 d . U . . .
O5 O 0.47596(13) 0.14151(4) -0.10635(13) 0.0346(4) Uani 1 1 d . U . . .
O6 O 0.30932(13) 0.12704(4) -0.03269(12) 0.0341(4) Uani 1 1 d . U . . .
Si1 Si 0.77292(5) 0.17384(2) 0.01217(5) 0.03273(16) Uani 1 1 d . U . . .
Si2 Si 0.78309(6) 0.13244(2) 0.18864(6) 0.03844(18) Uani 1 1 d . U . . .
Si3 Si 0.35209(5) 0.10994(2) 0.07277(5) 0.03229(16) Uani 1 1 d . U . . .
Si4 Si 0.36113(5) 0.14992(2) -0.10614(5) 0.03160(16) Uani 1 1 d . U . . .
Mn Mn 0.57848(3) 0.12636(2) 0.02538(3) 0.03092(10) Uani 1 1 d . . . . .
Cl1 Cl 0.61879(5) 0.07912(2) -0.06401(5) 0.04289(17) Uani 1 1 d . . . . .
Cl2 Cl 0.61710(6) 0.12997(2) -0.28237(5) 0.04995(18) Uani 1 1 d . . . . .
O9 O 0.4161(6) 0.07309(18) -0.2539(8) 0.0548(18) Uani 0.679(6) 1 d D U P A 1
C57 C 0.3714(7) 0.06770(16) -0.3516(4) 0.101(3) Uani 0.679(6) 1 d D U P A 1
H57A H 0.316381 0.082768 -0.369797 0.121 Uiso 0.679(6) 1 calc R U P A 1
H57B H 0.420908 0.070936 -0.396838 0.121 Uiso 0.679(6) 1 calc R U P A 1
C58 C 0.3352(10) 0.0380(2) -0.3620(6) 0.148(4) Uani 0.679(6) 1 d D U P A 1
H58A H 0.384479 0.023621 -0.384052 0.177 Uiso 0.679(6) 1 calc R U P A 1
H58B H 0.272758 0.037194 -0.409797 0.177 Uiso 0.679(6) 1 calc R U P A 1
C59 C 0.3160(12) 0.0298(3) -0.2539(9) 0.175(6) Uani 0.679(6) 1 d D U P A 1
H59A H 0.244019 0.030581 -0.249358 0.209 Uiso 0.679(6) 1 calc R U P A 1
H59B H 0.341850 0.008777 -0.234004 0.209 Uiso 0.679(6) 1 calc R U P A 1
C60 C 0.3678(7) 0.05288(19) -0.1947(5) 0.103(3) Uani 0.679(6) 1 d D U P A 1
H60A H 0.417635 0.042999 -0.143669 0.124 Uiso 0.679(6) 1 calc R U P A 1
H60B H 0.320900 0.064965 -0.160643 0.124 Uiso 0.679(6) 1 calc R U P A 1
O9' O 0.4045(13) 0.0745(4) -0.2418(19) 0.066(5) Uani 0.321(6) 1 d D U P A 2
C57' C 0.4450(10) 0.0464(3) -0.2682(14) 0.103(4) Uani 0.321(6) 1 d D U P A 2
H57C H 0.505546 0.041485 -0.220730 0.123 Uiso 0.321(6) 1 calc R U P A 2
H57D H 0.464321 0.048386 -0.335052 0.123 Uiso 0.321(6) 1 calc R U P A 2
C58' C 0.3747(11) 0.0222(3) -0.2681(18) 0.105(5) Uani 0.321(6) 1 d D U P A 2
H58C H 0.386604 0.010101 -0.205638 0.126 Uiso 0.321(6) 1 calc R U P A 2
H58D H 0.375784 0.007872 -0.324795 0.126 Uiso 0.321(6) 1 calc R U P A 2
C59' C 0.2716(11) 0.0412(4) -0.278(2) 0.131(6) Uani 0.321(6) 1 d D U P A 2
H59C H 0.237019 0.041111 -0.347257 0.157 Uiso 0.321(6) 1 calc R U P A 2
H59D H 0.226806 0.032155 -0.234507 0.157 Uiso 0.321(6) 1 calc R U P A 2
C60' C 0.3006(10) 0.0703(4) -0.2487(15) 0.102(4) Uani 0.321(6) 1 d D U P A 2
H60C H 0.280509 0.074501 -0.183219 0.122 Uiso 0.321(6) 1 calc R U P A 2
H60D H 0.266195 0.085588 -0.296423 0.122 Uiso 0.321(6) 1 calc R U P A 2
O8 O 0.8476(18) 0.1028(6) -0.138(2) 0.060(3) Uani 0.550(14) 1 d D U P B 1
C53 C 0.9276(9) 0.1090(3) -0.1884(12) 0.082(3) Uani 0.550(14) 1 d D U P B 1
H53A H 0.944499 0.131542 -0.184416 0.098 Uiso 0.550(14) 1 calc R U P B 1
H53B H 0.911350 0.103018 -0.258987 0.098 Uiso 0.550(14) 1 calc R U P B 1
C54 C 1.0124(7) 0.0899(3) -0.1375(12) 0.098(3) Uani 0.550(14) 1 d D U P B 1
H54A H 1.057548 0.083652 -0.184610 0.118 Uiso 0.550(14) 1 calc R U P B 1
H54B H 1.050992 0.101688 -0.082260 0.118 Uiso 0.550(14) 1 calc R U P B 1
C55 C 0.9678(14) 0.0638(4) -0.1023(17) 0.101(5) Uani 0.550(14) 1 d D U P B 1
H55A H 1.012579 0.052154 -0.051008 0.121 Uiso 0.550(14) 1 calc R U P B 1
H55B H 0.937441 0.049549 -0.155577 0.121 Uiso 0.550(14) 1 calc R U P B 1
C56 C 0.8951(10) 0.0831(4) -0.0619(9) 0.110(4) Uani 0.550(14) 1 d D U P B 1
H56A H 0.845273 0.069645 -0.036624 0.132 Uiso 0.550(14) 1 calc R U P B 1
H56B H 0.928838 0.095880 -0.006309 0.132 Uiso 0.550(14) 1 calc R U P B 1
O8' O 0.844(2) 0.0991(7) -0.134(3) 0.057(3) Uani 0.450(14) 1 d D U P B 2
C53' C 0.8983(13) 0.1032(4) -0.2121(15) 0.099(5) Uani 0.450(14) 1 d D U P B 2
H53C H 0.930168 0.124101 -0.207999 0.119 Uiso 0.450(14) 1 calc R U P B 2
H53D H 0.853924 0.101530 -0.276399 0.119 Uiso 0.450(14) 1 calc R U P B 2
C54' C 0.9745(11) 0.0785(4) -0.2031(14) 0.109(5) Uani 0.450(14) 1 d D U P B 2
H54C H 0.966645 0.065783 -0.264260 0.131 Uiso 0.450(14) 1 calc R U P B 2
H54D H 1.041735 0.087979 -0.193512 0.131 Uiso 0.450(14) 1 calc R U P B 2
C55' C 0.9633(16) 0.0599(4) -0.123(2) 0.094(4) Uani 0.450(14) 1 d D U P B 2
H55C H 1.017829 0.063697 -0.067140 0.113 Uiso 0.450(14) 1 calc R U P B 2
H55D H 0.963611 0.037487 -0.140948 0.113 Uiso 0.450(14) 1 calc R U P B 2
C56' C 0.8667(8) 0.0687(2) -0.0946(9) 0.063(3) Uani 0.450(14) 1 d D U P B 2
H56C H 0.814505 0.053659 -0.122557 0.075 Uiso 0.450(14) 1 calc R U P B 2
H56D H 0.870719 0.068826 -0.021606 0.075 Uiso 0.450(14) 1 calc R U P B 2
O7 O 0.5588(16) 0.2060(2) -0.2183(11) 0.052(2) Uani 0.652(13) 1 d D U P C 1
C49 C 0.5526(13) 0.2118(3) -0.3218(10) 0.084(4) Uani 0.652(13) 1 d D U P C 1
H49A H 0.487253 0.204804 -0.357230 0.101 Uiso 0.652(13) 1 calc R U P C 1
H49B H 0.605660 0.200268 -0.348821 0.101 Uiso 0.652(13) 1 calc R U P C 1
C50 C 0.5642(9) 0.2448(3) -0.3341(7) 0.089(3) Uani 0.652(13) 1 d D U P C 1
H50A H 0.524933 0.252184 -0.396867 0.106 Uiso 0.652(13) 1 calc R U P C 1
H50B H 0.635052 0.250372 -0.333519 0.106 Uiso 0.652(13) 1 calc R U P C 1
C51 C 0.5264(9) 0.25807(16) -0.2485(6) 0.086(3) Uani 0.652(13) 1 d D U P C 1
H51A H 0.558190 0.278486 -0.230022 0.103 Uiso 0.652(13) 1 calc R U P C 1
H51B H 0.453393 0.261066 -0.263034 0.103 Uiso 0.652(13) 1 calc R U P C 1
C52 C 0.5518(13) 0.2354(3) -0.1693(8) 0.073(3) Uani 0.652(13) 1 d D U P C 1
H52A H 0.616044 0.240861 -0.128409 0.087 Uiso 0.652(13) 1 calc R U P C 1
H52B H 0.499527 0.234702 -0.126145 0.087 Uiso 0.652(13) 1 calc R U P C 1
O7' O 0.575(3) 0.2063(4) -0.207(2) 0.054(5) Uani 0.348(13) 1 d D U P C 2
C49' C 0.583(2) 0.2122(5) -0.3093(16) 0.063(4) Uani 0.348(13) 1 d D U P C 2
H49C H 0.635426 0.199060 -0.330804 0.075 Uiso 0.348(13) 1 calc R U P C 2
H49D H 0.518858 0.207612 -0.352056 0.075 Uiso 0.348(13) 1 calc R U P C 2
C50' C 0.6071(19) 0.2445(5) -0.3153(12) 0.093(5) Uani 0.348(13) 1 d D U P C 2
H50C H 0.558217 0.254967 -0.365817 0.111 Uiso 0.348(13) 1 calc R U P C 2
H50D H 0.674072 0.246781 -0.334445 0.111 Uiso 0.348(13) 1 calc R U P C 2
C51' C 0.6051(15) 0.2583(3) -0.2191(11) 0.080(4) Uani 0.348(13) 1 d D U P C 2
H51C H 0.567042 0.278162 -0.225793 0.096 Uiso 0.348(13) 1 calc R U P C 2
H51D H 0.673558 0.262766 -0.185830 0.096 Uiso 0.348(13) 1 calc R U P C 2
C52' C 0.5572(19) 0.2358(5) -0.1624(13) 0.052(4) Uani 0.348(13) 1 d D U P C 2
H52C H 0.587085 0.236175 -0.091668 0.063 Uiso 0.348(13) 1 calc R U P C 2
H52D H 0.484928 0.240031 -0.167834 0.063 Uiso 0.348(13) 1 calc R U P C 2
O13 O 0.0446(14) 0.0376(5) 0.5554(14) 0.189(6) Uani 0.374(3) 1 d D U P D 1
C73 C -0.0475(19) 0.0505(8) 0.5941(16) 0.177(7) Uani 0.374(3) 1 d D U P D 1
H73A H -0.060295 0.040040 0.655713 0.212 Uiso 0.374(3) 1 calc R U P D 1
H73B H -0.045461 0.073436 0.603174 0.212 Uiso 0.374(3) 1 calc R U P D 1
C74 C -0.1151(15) 0.0409(7) 0.5089(18) 0.171(7) Uani 0.374(3) 1 d D U P D 1
H74A H -0.115458 0.017851 0.502352 0.206 Uiso 0.374(3) 1 calc R U P D 1
H74B H -0.183514 0.048064 0.513486 0.206 Uiso 0.374(3) 1 calc R U P D 1
C75 C -0.0831(19) 0.0536(8) 0.4358(16) 0.170(6) Uani 0.374(3) 1 d D U P D 1
H75A H -0.116686 0.073955 0.420461 0.204 Uiso 0.374(3) 1 calc R U P D 1
H75B H -0.097492 0.040057 0.376633 0.204 Uiso 0.374(3) 1 calc R U P D 1
C76 C 0.0192(18) 0.0581(8) 0.460(2) 0.179(6) Uani 0.374(3) 1 d D U P D 1
H76A H 0.035475 0.080369 0.473852 0.215 Uiso 0.374(3) 1 calc R U P D 1
H76B H 0.054896 0.050670 0.406398 0.215 Uiso 0.374(3) 1 calc R U P D 1
O13' O 0.0740(10) 0.0606(4) 0.5173(12) 0.171(5) Uani 0.438(3) 1 d D U P E 2
C73' C -0.0249(16) 0.0764(5) 0.477(2) 0.158(6) Uani 0.438(3) 1 d D U P E 2
H73C H -0.023199 0.098882 0.494966 0.190 Uiso 0.438(3) 1 calc R U P E 2
H73D H -0.040287 0.074314 0.404497 0.190 Uiso 0.438(3) 1 calc R U P E 2
C74' C -0.0962(14) 0.0601(6) 0.525(2) 0.175(6) Uani 0.438(3) 1 d D U P E 2
H74C H -0.120987 0.073892 0.574023 0.210 Uiso 0.438(3) 1 calc R U P E 2
H74D H -0.153614 0.053822 0.475205 0.210 Uiso 0.438(3) 1 calc R U P E 2
C75' C -0.0561(16) 0.0359(5) 0.5682(19) 0.169(6) Uani 0.438(3) 1 d D U P E 2
H75C H -0.051061 0.018662 0.520913 0.203 Uiso 0.438(3) 1 calc R U P E 2
H75D H -0.092650 0.028581 0.621328 0.203 Uiso 0.438(3) 1 calc R U P E 2
C76' C 0.0379(17) 0.0480(6) 0.6068(13) 0.181(7) Uani 0.438(3) 1 d D U P E 2
H76C H 0.082599 0.031415 0.638537 0.218 Uiso 0.438(3) 1 calc R U P E 2
H76D H 0.032430 0.064755 0.655760 0.218 Uiso 0.438(3) 1 calc R U P E 2
O13" O -0.103(2) 0.0599(10) 0.471(3) 0.162(7) Uani 0.188(3) 1 d D U P F 3
C73" C -0.018(4) 0.0811(9) 0.455(5) 0.153(7) Uani 0.188(3) 1 d D U P F 3
H73E H -0.036298 0.093364 0.393343 0.183 Uiso 0.188(3) 1 calc R U P F 3
H73F H -0.002997 0.095778 0.511137 0.183 Uiso 0.188(3) 1 calc R U P F 3
C74" C 0.064(3) 0.0623(11) 0.448(4) 0.174(8) Uani 0.188(3) 1 d D U P F 3
H74E H 0.073161 0.060155 0.377591 0.209 Uiso 0.188(3) 1 calc R U P F 3
H74F H 0.124635 0.071777 0.485116 0.209 Uiso 0.188(3) 1 calc R U P F 3
C75" C 0.048(3) 0.0356(10) 0.484(4) 0.174(7) Uani 0.188(3) 1 d D U P F 3
H75E H 0.062968 0.035995 0.557081 0.209 Uiso 0.188(3) 1 calc R U P F 3
H75F H 0.089928 0.019417 0.458682 0.209 Uiso 0.188(3) 1 calc R U P F 3
C76" C -0.053(3) 0.0295(8) 0.452(4) 0.180(7) Uani 0.188(3) 1 d D U P F 3
H76E H -0.076978 0.012286 0.491544 0.216 Uiso 0.188(3) 1 calc R U P F 3
H76F H -0.065726 0.023814 0.381379 0.216 Uiso 0.188(3) 1 calc R U P F 3
O12 O 0.3855(17) -0.0006(6) 0.4008(17) 0.161(6) Uani 0.265(3) 1 d D U P G 1
C69 C 0.301(2) -0.0204(6) 0.344(2) 0.144(6) Uani 0.265(3) 1 d D U P G 1
H69A H 0.314720 -0.025969 0.277092 0.172 Uiso 0.265(3) 1 calc R U P G 1
H69B H 0.290151 -0.039802 0.380657 0.172 Uiso 0.265(3) 1 calc R U P G 1
C70 C 0.2170(18) 0.0001(7) 0.339(2) 0.146(6) Uani 0.265(3) 1 d D U P G 1
H70A H 0.195707 0.007233 0.269875 0.175 Uiso 0.265(3) 1 calc R U P G 1
H70B H 0.160335 -0.010596 0.362319 0.175 Uiso 0.265(3) 1 calc R U P G 1
C71 C 0.2477(19) 0.0241(6) 0.3972(19) 0.136(6) Uani 0.265(3) 1 d D U P G 1
H71A H 0.249945 0.018384 0.467743 0.164 Uiso 0.265(3) 1 calc R U P G 1
H71B H 0.202460 0.042215 0.382229 0.164 Uiso 0.265(3) 1 calc R U P G 1
C72 C 0.3430(17) 0.0313(5) 0.377(2) 0.113(6) Uani 0.265(3) 1 d D U P G 1
H72A H 0.376313 0.047637 0.421658 0.135 Uiso 0.265(3) 1 calc R U P G 1
H72B H 0.343262 0.037241 0.307056 0.135 Uiso 0.265(3) 1 calc R U P G 1
O12' O 0.3840(7) -0.0031(3) 0.3420(7) 0.148(3) Uani 0.586(3) 1 d D U P H 2
C69' C 0.2934(9) -0.0221(3) 0.2929(9) 0.114(3) Uani 0.586(3) 1 d D U P H 2
H69C H 0.303659 -0.029629 0.226644 0.136 Uiso 0.586(3) 1 calc R U P H 2
H69D H 0.281435 -0.040257 0.334354 0.136 Uiso 0.586(3) 1 calc R U P H 2
C70' C 0.2112(9) -0.0003(3) 0.2850(12) 0.123(4) Uani 0.586(3) 1 d D U P H 2
H70C H 0.187597 0.004802 0.214673 0.147 Uiso 0.586(3) 1 calc R U P H 2
H70D H 0.155215 -0.009458 0.313960 0.147 Uiso 0.586(3) 1 calc R U P H 2
C71' C 0.2442(11) 0.0249(3) 0.3338(14) 0.171(5) Uani 0.586(3) 1 d D U P H 2
H71C H 0.192708 0.032155 0.372576 0.205 Uiso 0.586(3) 1 calc R U P H 2
H71D H 0.253001 0.041445 0.285223 0.205 Uiso 0.586(3) 1 calc R U P H 2
C72' C 0.3344(12) 0.0214(3) 0.3987(11) 0.142(4) Uani 0.586(3) 1 d D U P H 2
H72C H 0.323643 0.013715 0.464591 0.171 Uiso 0.586(3) 1 calc R U P H 2
H72D H 0.372960 0.041114 0.406334 0.171 Uiso 0.586(3) 1 calc R U P H 2
O12" O 0.362(2) -0.0369(6) 0.2899(18) 0.120(6) Uani 0.148(3) 1 d D U P I 3
C69" C 0.253(2) -0.0361(9) 0.302(4) 0.128(7) Uani 0.148(3) 1 d D U P I 3
H69E H 0.213418 -0.051274 0.257711 0.154 Uiso 0.148(3) 1 calc R U P I 3
H69F H 0.244044 -0.040436 0.371597 0.154 Uiso 0.148(3) 1 calc R U P I 3
C70" C 0.228(3) -0.0047(10) 0.275(6) 0.143(8) Uani 0.148(3) 1 d D U P I 3
H70E H 0.211729 -0.002865 0.201708 0.171 Uiso 0.148(3) 1 calc R U P I 3
H70F H 0.168813 0.002077 0.304034 0.171 Uiso 0.148(3) 1 calc R U P I 3
C71" C 0.307(4) 0.0131(8) 0.309(4) 0.139(6) Uani 0.148(3) 1 d D U P I 3
H71E H 0.311889 0.015793 0.381437 0.167 Uiso 0.148(3) 1 calc R U P I 3
H71F H 0.300270 0.033950 0.277222 0.167 Uiso 0.148(3) 1 calc R U P I 3
C72" C 0.392(3) -0.0028(8) 0.285(4) 0.138(7) Uani 0.148(3) 1 d D U P I 3
H72E H 0.452124 0.001984 0.333565 0.166 Uiso 0.148(3) 1 calc R U P I 3
H72F H 0.405369 0.002906 0.217655 0.166 Uiso 0.148(3) 1 calc R U P I 3
O10 O 0.5405(11) 0.1001(2) 0.3350(7) 0.061(2) Uani 0.729(12) 1 d D U P J 1
C61 C 0.5538(8) 0.0676(2) 0.3187(6) 0.075(2) Uani 0.729(12) 1 d D U P J 1
H61A H 0.593804 0.064317 0.264790 0.090 Uiso 0.729(12) 1 calc R U P J 1
H61B H 0.488684 0.057094 0.300884 0.090 Uiso 0.729(12) 1 calc R U P J 1
C62 C 0.6078(9) 0.0553(2) 0.4157(8) 0.105(3) Uani 0.729(12) 1 d D U P J 1
H62A H 0.577519 0.035285 0.432446 0.126 Uiso 0.729(12) 1 calc R U P J 1
H62B H 0.678579 0.051366 0.410252 0.126 Uiso 0.729(12) 1 calc R U P J 1
C63 C 0.6006(8) 0.07817(15) 0.4925(4) 0.091(3) Uani 0.729(12) 1 d D U P J 1
H63A H 0.667453 0.085787 0.521654 0.109 Uiso 0.729(12) 1 calc R U P J 1
H63B H 0.567560 0.069131 0.545788 0.109 Uiso 0.729(12) 1 calc R U P J 1
C64 C 0.5385(12) 0.1045(2) 0.4399(8) 0.088(3) Uani 0.729(12) 1 d D U P J 1
H64A H 0.469350 0.103502 0.454272 0.106 Uiso 0.729(12) 1 calc R U P J 1
H64B H 0.567242 0.125050 0.461898 0.106 Uiso 0.729(12) 1 calc R U P J 1
O10' O 0.557(3) 0.1027(7) 0.3451(19) 0.067(5) Uani 0.271(12) 1 d D U P J 2
C61' C 0.582(2) 0.0704(6) 0.3376(14) 0.078(6) Uani 0.271(12) 1 d D U P J 2
H61C H 0.652361 0.068143 0.326852 0.093 Uiso 0.271(12) 1 calc R U P J 2
H61D H 0.538534 0.060227 0.282162 0.093 Uiso 0.271(12) 1 calc R U P J 2
C62' C 0.567(3) 0.0561(5) 0.4362(17) 0.101(6) Uani 0.271(12) 1 d D U P J 2
H62C H 0.526931 0.036774 0.425050 0.121 Uiso 0.271(12) 1 calc R U P J 2
H62D H 0.632285 0.050707 0.475618 0.121 Uiso 0.271(12) 1 calc R U P J 2
C63' C 0.517(2) 0.0784(4) 0.4872(11) 0.103(6) Uani 0.271(12) 1 d D U P J 2
H63C H 0.548813 0.079533 0.557406 0.124 Uiso 0.271(12) 1 calc R U P J 2
H63D H 0.446821 0.072269 0.485119 0.124 Uiso 0.271(12) 1 calc R U P J 2
C64' C 0.523(3) 0.1100(5) 0.4380(18) 0.081(5) Uani 0.271(12) 1 d D U P J 2
H64C H 0.457435 0.120347 0.426863 0.097 Uiso 0.271(12) 1 calc R U P J 2
H64D H 0.571514 0.123841 0.479015 0.097 Uiso 0.271(12) 1 calc R U P J 2
O11 O 0.5136(12) 0.1702(5) 0.288(2) 0.059(3) Uani 0.62(2) 1 d D U P J 1
C65 C 0.5823(10) 0.1944(4) 0.3234(11) 0.074(4) Uani 0.62(2) 1 d D U P J 1
H65A H 0.575039 0.212404 0.277439 0.089 Uiso 0.62(2) 1 calc R U P J 1
H65B H 0.651602 0.186616 0.330263 0.089 Uiso 0.62(2) 1 calc R U P J 1
C66 C 0.5565(9) 0.2034(3) 0.4214(7) 0.081(3) Uani 0.62(2) 1 d D U P J 1
H66A H 0.595467 0.191104 0.475154 0.097 Uiso 0.62(2) 1 calc R U P J 1
H66B H 0.569543 0.225945 0.434435 0.097 Uiso 0.62(2) 1 calc R U P J 1
C67 C 0.4496(9) 0.1965(4) 0.4137(9) 0.087(4) Uani 0.62(2) 1 d D U P J 1
H67A H 0.435474 0.185925 0.474475 0.104 Uiso 0.62(2) 1 calc R U P J 1
H67B H 0.410284 0.216060 0.404843 0.104 Uiso 0.62(2) 1 calc R U P J 1
C68 C 0.4242(9) 0.1763(4) 0.3285(9) 0.064(3) Uani 0.62(2) 1 d D U P J 1
H68A H 0.395375 0.156499 0.348569 0.077 Uiso 0.62(2) 1 calc R U P J 1
H68B H 0.374472 0.186635 0.278284 0.077 Uiso 0.62(2) 1 calc R U P J 1
O11' O 0.5241(19) 0.1706(9) 0.292(3) 0.063(4) Uani 0.38(2) 1 d D U P J 2
C65' C 0.5960(14) 0.1898(5) 0.3500(18) 0.071(5) Uani 0.38(2) 1 d D U P J 2
H65C H 0.645754 0.197447 0.309696 0.085 Uiso 0.38(2) 1 calc R U P J 2
H65D H 0.630996 0.178004 0.407288 0.085 Uiso 0.38(2) 1 calc R U P J 2
C66' C 0.5406(13) 0.2159(4) 0.384(2) 0.093(5) Uani 0.38(2) 1 d D U P J 2
H66C H 0.567885 0.221381 0.453017 0.112 Uiso 0.38(2) 1 calc R U P J 2
H66D H 0.545971 0.234522 0.341613 0.112 Uiso 0.38(2) 1 calc R U P J 2
C67' C 0.4369(13) 0.2064(5) 0.3770(17) 0.085(5) Uani 0.38(2) 1 d D U P J 2
H67C H 0.422598 0.198193 0.441192 0.102 Uiso 0.38(2) 1 calc R U P J 2
H67D H 0.391288 0.224002 0.356049 0.102 Uiso 0.38(2) 1 calc R U P J 2
C68' C 0.4278(16) 0.1821(6) 0.3024(18) 0.078(6) Uani 0.38(2) 1 d D U P J 2
H68C H 0.386339 0.164782 0.321940 0.094 Uiso 0.38(2) 1 calc R U P J 2
H68D H 0.394841 0.190529 0.238235 0.094 Uiso 0.38(2) 1 calc R U P J 2


_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
C1 C6 1.385(4) . ?
C1 C2 1.392(4) . ?
C1 Si1 1.862(3) . ?
C2 C3 1.384(4) . ?
C3 C4 1.377(5) . ?
C4 C5 1.366(5) . ?
C5 C6 1.384(4) . ?
C7 C12 1.377(4) . ?
C7 C8 1.384(4) . ?
C7 Si1 1.875(3) . ?
C8 C9 1.383(5) . ?
C9 C10 1.354(5) . ?
C10 C11 1.363(5) . ?
C11 C12 1.388(5) . ?
C13 C14 1.376(4) . ?
C13 C18 1.392(5) . ?
C13 Si2 1.870(3) . ?
C14 C15 1.385(5) . ?
C15 C16 1.355(6) . ?
C16 C17 1.357(6) . ?
C17 C18 1.390(5) . ?
C19 C24 1.385(4) . ?
C19 C20 1.390(4) . ?
C19 Si2 1.874(3) . ?
C20 C21 1.376(5) . ?
C21 C22 1.352(6) . ?
C22 C23 1.366(6) . ?
C23 C24 1.382(5) . ?
C25 C30 1.383(4) . ?
C25 C26 1.390(4) . ?
C25 Si3 1.867(3) . ?
C26 C27 1.388(4) . ?
C27 C28 1.360(5) . ?
C28 C29 1.363(5) . ?
C29 C30 1.387(4) . ?
C31 C36 1.383(4) . ?
C31 C32 1.394(4) . ?
C31 Si3 1.873(3) . ?
C32 C33 1.387(4) . ?
C33 C34 1.369(5) . ?
C34 C35 1.364(5) . ?
C35 C36 1.380(4) . ?
C37 C38 1.389(4) . ?
C37 C42 1.399(4) . ?
C37 Si4 1.862(3) . ?
C38 C39 1.371(4) . ?
C39 C40 1.367(5) . ?
C40 C41 1.369(5) . ?
C41 C42 1.374(4) . ?
C43 C48 1.394(4) . ?
C43 C44 1.400(4) . ?
C43 Si4 1.867(3) . ?
C44 C45 1.378(5) . ?
C45 C46 1.362(6) . ?
C46 C47 1.368(6) . ?
C47 C48 1.390(5) . ?
Li1 O7' 1.894(19) . ?
Li1 O5 1.919(5) . ?
Li1 O1 1.945(5) . ?
Li1 O7 1.951(11) . ?
Li1 Cl2 2.436(5) . ?
Li1 Li2 2.745(7) . ?
Li1 Li3 2.790(7) . ?
Li1 Mn 2.959(4) . ?
Li2 O8 1.892(14) . ?
Li2 O8' 1.898(16) . ?
Li2 O1 1.971(5) . ?
Li2 Cl2 2.360(5) . ?
Li2 Cl1 2.434(5) . ?
Li2 Li3 2.978(7) . ?
Li2 Si1 3.079(5) . ?
Li2 Mn 3.088(5) . ?
Li3 O9 1.930(9) . ?
Li3 O9' 1.931(17) . ?
Li3 O5 2.002(5) . ?
Li3 Cl2 2.381(5) . ?
Li3 Cl1 2.424(6) . ?
Li3 Si4 3.067(5) . ?
Li3 Mn 3.107(5) . ?
Li4 O4 1.883(5) . ?
Li4 O2 1.908(5) . ?
Li4 O10 1.978(9) . ?
Li4 O10' 1.99(2) . ?
Li4 O11' 2.00(2) . ?
Li4 O11 2.003(14) . ?
Li4 Mn 2.838(5) . ?
O1 Si1 1.6062(18) . ?
O1 Mn 2.1972(17) . ?
O2 Si2 1.5879(19) . ?
O2 Mn 2.0866(18) . ?
O3 Si1 1.6331(19) . ?
O3 Si2 1.6414(19) . ?
O4 Si3 1.5860(19) . ?
O4 Mn 2.0693(17) . ?
O5 Si4 1.6016(18) . ?
O5 Mn 2.1991(18) . ?
O6 Si4 1.6351(18) . ?
O6 Si3 1.6409(18) . ?
Mn Cl1 2.4655(8) . ?
O9 C57 1.398(10) . ?
O9 C60 1.412(9) . ?
C57 C58 1.361(9) . ?
C58 C59 1.576(14) . ?
C59 C60 1.396(10) . ?
O9' C57' 1.392(14) . ?
O9' C60' 1.411(13) . ?
C57' C58' 1.410(14) . ?
C58' C59' 1.606(18) . ?
C59' C60' 1.350(14) . ?
O8 C53 1.394(12) . ?
O8 C56 1.419(15) . ?
C53 C54 1.497(11) . ?
C54 C55 1.389(14) . ?
C55 C56 1.458(12) . ?
O8' C53' 1.402(14) . ?
O8' C56' 1.422(15) . ?
C53' C54' 1.471(12) . ?
C54' C55' 1.384(15) . ?
C55' C56' 1.471(13) . ?
O7 C49 1.425(8) . ?
O7 C52 1.435(8) . ?
C49 C50 1.435(9) . ?
C50 C51 1.461(9) . ?
C51 C52 1.453(11) . ?
O7' C49' 1.438(13) . ?
O7' C52' 1.439(13) . ?
C49' C50' 1.423(13) . ?
C50' C51' 1.446(14) . ?
C51' C52' 1.451(14) . ?
O13 C73 1.533(19) . ?
O13 C76 1.564(18) . ?
C73 C74 1.43(2) . ?
C74 C75 1.27(2) . ?
C75 C76 1.39(2) . ?
O13' C76' 1.485(17) . ?
O13' C73' 1.530(18) . ?
C73' C74' 1.43(2) . ?
C74' C75' 1.27(2) . ?
C75' C76' 1.41(2) . ?
O13" C76" 1.51(2) . ?
O13" C73" 1.51(2) . ?
C73" C74" 1.39(2) . ?
C74" C75" 1.28(3) . ?
C75" C76" 1.40(2) . ?
O12 C72 1.496(16) . ?
O12 C69 1.542(16) . ?
C69 C70 1.431(16) . ?
C70 C71 1.329(19) . ?
C71 C72 1.398(16) . ?
O12' C72' 1.519(13) . ?
O12' C69' 1.541(11) . ?
C69' C70' 1.446(11) . ?
C70' C71' 1.309(14) . ?
C71' C72' 1.407(14) . ?
O12" C69" 1.522(17) . ?
O12" C72" 1.522(17) . ?
C69" C70" 1.426(18) . ?
C70" C71" 1.34(2) . ?
C71" C72" 1.428(18) . ?
O10 C61 1.421(7) . ?
O10 C64 1.449(8) . ?
C61 C62 1.509(9) . ?
C62 C63 1.449(10) . ?
C63 C64 1.520(9) . ?
O10' C61' 1.434(14) . ?
O10' C64' 1.444(14) . ?
C61' C62' 1.521(15) . ?
C62' C63' 1.413(18) . ?
C63' C64' 1.517(15) . ?
O11 C65 1.426(10) . ?
O11 C68 1.431(10) . ?
C65 C66 1.484(11) . ?
C66 C67 1.471(9) . ?
C67 C68 1.448(9) . ?
O11' C65' 1.423(13) . ?
O11' C68' 1.424(14) . ?
C65' C66' 1.460(14) . ?
C66' C67' 1.457(13) . ?
C67' C68' 1.449(13) . ?

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
C6 C1 C2 116.3(3) . . ?
C6 C1 Si1 122.6(2) . . ?
C2 C1 Si1 120.8(2) . . ?
C3 C2 C1 121.8(3) . . ?
C4 C3 C2 120.0(3) . . ?
C5 C4 C3 119.7(3) . . ?
C4 C5 C6 119.8(3) . . ?
C5 C6 C1 122.4(3) . . ?
C12 C7 C8 115.9(3) . . ?
C12 C7 Si1 121.3(2) . . ?
C8 C7 Si1 122.8(2) . . ?
C9 C8 C7 122.2(3) . . ?
C10 C9 C8 120.2(3) . . ?
C9 C10 C11 119.6(3) . . ?
C10 C11 C12 119.8(3) . . ?
C7 C12 C11 122.3(3) . . ?
C14 C13 C18 116.2(3) . . ?
C14 C13 Si2 122.9(2) . . ?
C18 C13 Si2 120.9(3) . . ?
C13 C14 C15 121.4(4) . . ?
C16 C15 C14 121.1(4) . . ?
C15 C16 C17 119.6(4) . . ?
C16 C17 C18 119.5(4) . . ?
C17 C18 C13 122.2(4) . . ?
C24 C19 C20 116.5(3) . . ?
C24 C19 Si2 123.4(2) . . ?
C20 C19 Si2 120.1(2) . . ?
C21 C20 C19 122.0(4) . . ?
C22 C21 C20 120.4(4) . . ?
C21 C22 C23 119.4(4) . . ?
C22 C23 C24 120.8(4) . . ?
C23 C24 C19 121.0(3) . . ?
C30 C25 C26 116.8(3) . . ?
C30 C25 Si3 119.9(2) . . ?
C26 C25 Si3 123.3(2) . . ?
C27 C26 C25 121.4(3) . . ?
C28 C27 C26 120.2(3) . . ?
C27 C28 C29 120.0(3) . . ?
C28 C29 C30 119.9(3) . . ?
C25 C30 C29 121.8(3) . . ?
C36 C31 C32 117.0(3) . . ?
C36 C31 Si3 123.1(2) . . ?
C32 C31 Si3 119.9(2) . . ?
C33 C32 C31 121.0(3) . . ?
C34 C33 C32 120.4(3) . . ?
C35 C34 C33 119.4(3) . . ?
C34 C35 C36 120.4(3) . . ?
C35 C36 C31 121.7(3) . . ?
C38 C37 C42 116.1(3) . . ?
C38 C37 Si4 120.0(2) . . ?
C42 C37 Si4 123.8(2) . . ?
C39 C38 C37 122.0(3) . . ?
C40 C39 C38 120.5(3) . . ?
C39 C40 C41 119.3(3) . . ?
C40 C41 C42 120.5(3) . . ?
C41 C42 C37 121.6(3) . . ?
C48 C43 C44 116.4(3) . . ?
C48 C43 Si4 121.9(2) . . ?
C44 C43 Si4 121.6(2) . . ?
C45 C44 C43 121.9(4) . . ?
C46 C45 C44 120.3(4) . . ?
C45 C46 C47 119.9(4) . . ?
C46 C47 C48 120.3(4) . . ?
C47 C48 C43 121.3(4) . . ?
O7' Li1 O5 129.9(13) . . ?
O7' Li1 O1 120.3(12) . . ?
O5 Li1 O1 95.8(2) . . ?
O5 Li1 O7 124.5(7) . . ?
O1 Li1 O7 127.5(6) . . ?
O7' Li1 Cl2 107.0(8) . . ?
O5 Li1 Cl2 99.1(2) . . ?
O1 Li1 Cl2 99.24(19) . . ?
O7 Li1 Cl2 104.9(5) . . ?
O7' Li1 Li2 134.0(12) . . ?
O5 Li1 Li2 95.9(2) . . ?
O1 Li1 Li2 45.89(15) . . ?
O7 Li1 Li2 138.3(7) . . ?
Cl2 Li1 Li2 53.79(14) . . ?
O7' Li1 Li3 142.6(11) . . ?
O5 Li1 Li3 45.87(15) . . ?
O1 Li1 Li3 95.8(2) . . ?
O7 Li1 Li3 135.9(6) . . ?
Cl2 Li1 Li3 53.69(14) . . ?
Li2 Li1 Li3 65.10(18) . . ?
O7' Li1 Mn 146.8(8) . . ?
O5 Li1 Mn 47.98(11) . . ?
O1 Li1 Mn 47.94(11) . . ?
O7 Li1 Mn 149.2(5) . . ?
Cl2 Li1 Mn 105.83(16) . . ?
Li2 Li1 Mn 65.42(14) . . ?
Li3 Li1 Mn 65.35(15) . . ?
O8 Li2 O1 127.4(12) . . ?
O8' Li2 O1 129.6(15) . . ?
O8 Li2 Cl2 116.7(8) . . ?
O8' Li2 Cl2 118.7(11) . . ?
O1 Li2 Cl2 101.0(2) . . ?
O8 Li2 Cl1 110.1(7) . . ?
O8' Li2 Cl1 104.7(8) . . ?
O1 Li2 Cl1 96.41(19) . . ?
Cl2 Li2 Cl1 100.56(19) . . ?
O8 Li2 Li1 152.4(7) . . ?
O8' Li2 Li1 157.8(8) . . ?
O1 Li2 Li1 45.11(15) . . ?
Cl2 Li2 Li1 56.40(14) . . ?
Cl1 Li2 Li1 97.49(19) . . ?
O8 Li2 Li3 142.5(12) . . ?
O8' Li2 Li3 139.0(14) . . ?
O1 Li2 Li3 89.6(2) . . ?
Cl2 Li2 Li3 51.40(15) . . ?
Cl1 Li2 Li3 52.03(14) . . ?
Li1 Li2 Li3 58.17(17) . . ?
O8 Li2 Si1 100.3(12) . . ?
O8' Li2 Si1 103.0(15) . . ?
O1 Li2 Si1 27.32(9) . . ?
Cl2 Li2 Si1 116.78(18) . . ?
Cl1 Li2 Si1 112.87(17) . . ?
Li1 Li2 Si1 66.94(14) . . ?
Li3 Li2 Si1 116.89(18) . . ?
O8 Li2 Mn 138.5(7) . . ?
O8' Li2 Mn 135.2(8) . . ?
O1 Li2 Mn 45.10(11) . . ?
Cl2 Li2 Mn 103.98(17) . . ?
Cl1 Li2 Mn 51.39(9) . . ?
Li1 Li2 Mn 60.63(13) . . ?
Li3 Li2 Mn 61.59(14) . . ?
Si1 Li2 Mn 66.01(10) . . ?
O9 Li3 O5 130.9(4) . . ?
O9' Li3 O5 123.8(6) . . ?
O9 Li3 Cl2 119.0(4) . . ?
O9' Li3 Cl2 125.7(8) . . ?
O5 Li3 Cl2 98.5(2) . . ?
O9 Li3 Cl1 106.2(4) . . ?
O9' Li3 Cl1 106.5(8) . . ?
O5 Li3 Cl1 95.9(2) . . ?
Cl2 Li3 Cl1 100.3(2) . . ?
O9 Li3 Li1 157.2(4) . . ?
O9' Li3 Li1 155.4(7) . . ?
O5 Li3 Li1 43.47(14) . . ?
Cl2 Li3 Li1 55.54(14) . . ?
Cl1 Li3 Li1 96.6(2) . . ?
O9 Li3 Li2 140.6(4) . . ?
O9' Li3 Li2 146.4(6) . . ?
O5 Li3 Li2 87.3(2) . . ?
Cl2 Li3 Li2 50.78(14) . . ?
Cl1 Li3 Li2 52.36(14) . . ?
Li1 Li3 Li2 56.73(16) . . ?
O9 Li3 Si4 103.5(3) . . ?
O9' Li3 Si4 96.7(6) . . ?
O5 Li3 Si4 27.94(9) . . ?
Cl2 Li3 Si4 114.60(19) . . ?
Cl1 Li3 Si4 113.28(19) . . ?
Li1 Li3 Si4 65.85(14) . . ?
Li2 Li3 Si4 115.18(19) . . ?
O9 Li3 Mn 136.3(4) . . ?
O9' Li3 Mn 130.7(8) . . ?
O5 Li3 Mn 44.81(12) . . ?
Cl2 Li3 Mn 102.90(18) . . ?
Cl1 Li3 Mn 51.14(10) . . ?
Li1 Li3 Mn 59.95(13) . . ?
Li2 Li3 Mn 60.94(14) . . ?
Si4 Li3 Mn 66.15(10) . . ?
O4 Li4 O2 93.2(2) . . ?
O4 Li4 O10 112.8(5) . . ?
O2 Li4 O10 118.0(5) . . ?
O4 Li4 O10' 120.3(12) . . ?
O2 Li4 O10' 114.0(12) . . ?
O4 Li4 O11' 118.8(12) . . ?
O2 Li4 O11' 114.1(10) . . ?
O10' Li4 O11' 97.8(18) . . ?
O4 Li4 O11 115.2(7) . . ?
O2 Li4 O11 117.2(6) . . ?
O10 Li4 O11 101.4(10) . . ?
O4 Li4 Mn 46.79(11) . . ?
O2 Li4 Mn 47.32(11) . . ?
O10 Li4 Mn 136.1(4) . . ?
O10' Li4 Mn 139.1(9) . . ?
O11' Li4 Mn 122.7(16) . . ?
O11 Li4 Mn 122.3(9) . . ?
Si1 O1 Li1 130.17(17) . . ?
Si1 O1 Li2 118.40(18) . . ?
Li1 O1 Li2 89.0(2) . . ?
Si1 O1 Mn 123.31(10) . . ?
Li1 O1 Mn 90.97(15) . . ?
Li2 O1 Mn 95.43(16) . . ?
Si2 O2 Li4 142.26(18) . . ?
Si2 O2 Mn 127.25(10) . . ?
Li4 O2 Mn 90.43(15) . . ?
Si1 O3 Si2 130.76(12) . . ?
Si3 O4 Li4 138.64(18) . . ?
Si3 O4 Mn 129.57(10) . . ?
Li4 O4 Mn 91.68(16) . . ?
Si4 O5 Li1 129.83(17) . . ?
Si4 O5 Li3 116.19(18) . . ?
Li1 O5 Li3 90.7(2) . . ?
Si4 O5 Mn 124.13(10) . . ?
Li1 O5 Mn 91.60(15) . . ?
Li3 O5 Mn 95.26(17) . . ?
Si4 O6 Si3 132.60(11) . . ?
O1 Si1 O3 112.12(10) . . ?
O1 Si1 C1 112.15(11) . . ?
O3 Si1 C1 106.54(11) . . ?
O1 Si1 C7 111.16(11) . . ?
O3 Si1 C7 108.48(11) . . ?
C1 Si1 C7 106.08(12) . . ?
O1 Si1 Li2 34.28(11) . . ?
O3 Si1 Li2 101.40(12) . . ?
C1 Si1 Li2 85.76(12) . . ?
C7 Si1 Li2 142.63(13) . . ?
O2 Si2 O3 111.84(10) . . ?
O2 Si2 C13 112.33(12) . . ?
O3 Si2 C13 106.41(12) . . ?
O2 Si2 C19 113.01(12) . . ?
O3 Si2 C19 106.40(12) . . ?
C13 Si2 C19 106.38(13) . . ?
O4 Si3 O6 110.76(10) . . ?
O4 Si3 C25 112.93(12) . . ?
O6 Si3 C25 108.16(11) . . ?
O4 Si3 C31 112.12(11) . . ?
O6 Si3 C31 106.25(11) . . ?
C25 Si3 C31 106.26(12) . . ?
O5 Si4 O6 112.14(10) . . ?
O5 Si4 C37 111.30(11) . . ?
O6 Si4 C37 106.24(11) . . ?
O5 Si4 C43 113.64(11) . . ?
O6 Si4 C43 106.42(11) . . ?
C37 Si4 C43 106.63(13) . . ?
O5 Si4 Li3 35.87(12) . . ?
O6 Si4 Li3 102.22(12) . . ?
C37 Si4 Li3 82.48(13) . . ?
C43 Si4 Li3 145.76(13) . . ?
O4 Mn O2 82.97(7) . . ?
O4 Mn O1 156.80(7) . . ?
O2 Mn O1 93.28(7) . . ?
O4 Mn O5 93.37(7) . . ?
O2 Mn O5 157.76(7) . . ?
O1 Mn O5 81.46(6) . . ?
O4 Mn Cl1 112.81(6) . . ?
O2 Mn Cl1 111.83(6) . . ?
O1 Mn Cl1 89.88(5) . . ?
O5 Mn Cl1 89.85(5) . . ?
O4 Mn Li4 41.53(11) . . ?
O2 Mn Li4 42.24(11) . . ?
O1 Mn Li4 127.46(11) . . ?
O5 Mn Li4 127.38(11) . . ?
Cl1 Mn Li4 126.86(11) . . ?
O4 Mn Li1 129.06(10) . . ?
O2 Mn Li1 129.91(10) . . ?
O1 Mn Li1 41.09(10) . . ?
O5 Mn Li1 40.42(10) . . ?
Cl1 Mn Li1 91.45(9) . . ?
Li4 Mn Li1 141.68(14) . . ?
O4 Mn Li2 162.09(11) . . ?
O2 Mn Li2 108.27(11) . . ?
O1 Mn Li2 39.46(10) . . ?
O5 Mn Li2 81.27(11) . . ?
Cl1 Mn Li2 50.49(9) . . ?
Li4 Mn Li2 150.26(14) . . ?
Li1 Mn Li2 53.95(13) . . ?
O4 Mn Li3 108.07(11) . . ?
O2 Mn Li3 160.99(11) . . ?
O1 Mn Li3 82.37(11) . . ?
O5 Mn Li3 39.92(11) . . ?
Cl1 Mn Li3 49.95(10) . . ?
Li4 Mn Li3 149.19(14) . . ?
Li1 Mn Li3 54.69(13) . . ?
Li2 Mn Li3 57.47(14) . . ?
Li3 Cl1 Li2 75.61(18) . . ?
Li3 Cl1 Mn 78.91(12) . . ?
Li2 Cl1 Mn 78.12(11) . . ?
Li2 Cl2 Li3 77.82(18) . . ?
Li2 Cl2 Li1 69.81(16) . . ?
Li3 Cl2 Li1 70.77(16) . . ?
C57 O9 C60 105.8(6) . . ?
C57 O9 Li3 133.8(7) . . ?
C60 O9 Li3 119.1(7) . . ?
C58 C57 O9 110.6(7) . . ?
C57 C58 C59 102.6(7) . . ?
C60 C59 C58 104.1(7) . . ?
C59 C60 O9 109.8(7) . . ?
C57' O9' C60' 107.7(13) . . ?
C57' O9' Li3 113.5(11) . . ?
C60' O9' Li3 138.1(13) . . ?
O9' C57' C58' 109.8(12) . . ?
C57' C58' C59' 102.2(11) . . ?
C60' C59' C58' 103.2(11) . . ?
C59' C60' O9' 112.5(12) . . ?
C53 O8 C56 99.9(13) . . ?
C53 O8 Li2 138.9(9) . . ?
C56 O8 Li2 119.6(9) . . ?
O8 C53 C54 105.7(10) . . ?
C55 C54 C53 104.8(9) . . ?
C54 C55 C56 91.9(11) . . ?
O8 C56 C55 108.4(11) . . ?
C53' O8' C56' 107.0(14) . . ?
C53' O8' Li2 122.5(13) . . ?
C56' O8' Li2 122.7(14) . . ?
O8' C53' C54' 106.9(10) . . ?
C55' C54' C53' 108.7(9) . . ?
C54' C55' C56' 105.5(11) . . ?
O8' C56' C55' 106.8(10) . . ?
C49 O7 C52 108.2(7) . . ?
C49 O7 Li1 126.0(9) . . ?
C52 O7 Li1 125.8(9) . . ?
O7 C49 C50 107.2(8) . . ?
C49 C50 C51 103.3(7) . . ?
C52 C51 C50 105.3(7) . . ?
O7 C52 C51 105.3(8) . . ?
C49' O7' C52' 107.3(12) . . ?
C49' O7' Li1 122.5(16) . . ?
C52' O7' Li1 130.1(17) . . ?
C50' C49' O7' 106.3(12) . . ?
C49' C50' C51' 108.0(11) . . ?
C50' C51' C52' 106.4(10) . . ?
O7' C52' C51' 103.9(14) . . ?
C73 O13 C76 89.9(17) . . ?
C74 C73 O13 94.2(16) . . ?
C75 C74 C73 105.2(17) . . ?
C74 C75 C76 108.7(15) . . ?
C75 C76 O13 102.0(14) . . ?
C76' O13' C73' 94.1(16) . . ?
C74' C73' O13' 103.9(13) . . ?
C75' C74' C73' 109.6(14) . . ?
C74' C75' C76' 100.2(17) . . ?
C75' C76' O13' 102.6(14) . . ?
C76" O13" C73" 97(2) . . ?
C74" C73" O13" 107.7(17) . . ?
C75" C74" C73" 107.9(19) . . ?
C74" C75" C76" 105(2) . . ?
C75" C76" O13" 104(2) . . ?
C72 O12 C69 99.2(14) . . ?
C70 C69 O12 102.4(14) . . ?
C71 C70 C69 105.7(15) . . ?
C70 C71 C72 105.5(16) . . ?
C71 C72 O12 95.5(16) . . ?
C72' O12' C69' 101.5(9) . . ?
C70' C69' O12' 104.4(9) . . ?
C71' C70' C69' 106.9(10) . . ?
C70' C71' C72' 115.6(12) . . ?
C71' C72' O12' 99.4(11) . . ?
C69" O12" C72" 104.8(16) . . ?
C70" C69" O12" 101.1(18) . . ?
C71" C70" C69" 107(2) . . ?
C70" C71" C72" 107(2) . . ?
C71" C72" O12" 102.3(16) . . ?
C61 O10 C64 107.7(6) . . ?
C61 O10 Li4 119.6(6) . . ?
C64 O10 Li4 131.9(8) . . ?
O10 C61 C62 105.2(7) . . ?
C63 C62 C61 108.7(6) . . ?
C62 C63 C64 104.7(6) . . ?
O10 C64 C63 106.1(6) . . ?
C61' O10' C64' 112.5(15) . . ?
C61' O10' Li4 119.6(16) . . ?
C64' O10' Li4 127.1(18) . . ?
O10' C61' C62' 105.0(13) . . ?
C63' C62' C61' 107.6(12) . . ?
C62' C63' C64' 108.8(12) . . ?
O10' C64' C63' 104.0(13) . . ?
C65 O11 C68 106.8(8) . . ?
C65 O11 Li4 125.5(9) . . ?
C68 O11 Li4 125.9(12) . . ?
O11 C65 C66 105.2(11) . . ?
C67 C66 C65 104.3(7) . . ?
C68 C67 C66 106.9(7) . . ?
O11 C68 C67 107.7(8) . . ?
C65' O11' C68' 108.0(12) . . ?
C65' O11' Li4 127.2(17) . . ?
C68' O11' Li4 124.0(15) . . ?
O11' C65' C66' 106.0(13) . . ?
C67' C66' C65' 107.7(11) . . ?
C68' C67' C66' 103.0(11) . . ?
O11' C68' C67' 109.6(12) . . ?

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
C6 C1 C2 C3 -0.2(5) . . . . ?
Si1 C1 C2 C3 173.8(3) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C4 C5 C6 C1 -0.1(6) . . . . ?
C2 C1 C6 C5 0.1(5) . . . . ?
Si1 C1 C6 C5 -173.7(3) . . . . ?
C12 C7 C8 C9 0.7(5) . . . . ?
Si1 C7 C8 C9 -178.0(3) . . . . ?
C7 C8 C9 C10 -0.1(6) . . . . ?
C8 C9 C10 C11 -0.6(6) . . . . ?
C9 C10 C11 C12 0.7(6) . . . . ?
C8 C7 C12 C11 -0.7(5) . . . . ?
Si1 C7 C12 C11 178.0(3) . . . . ?
C10 C11 C12 C7 0.0(6) . . . . ?
C18 C13 C14 C15 1.7(5) . . . . ?
Si2 C13 C14 C15 -176.7(3) . . . . ?
C13 C14 C15 C16 0.2(6) . . . . ?
C14 C15 C16 C17 -2.7(7) . . . . ?
C15 C16 C17 C18 3.1(7) . . . . ?
C16 C17 C18 C13 -1.1(8) . . . . ?
C14 C13 C18 C17 -1.3(6) . . . . ?
Si2 C13 C18 C17 177.2(4) . . . . ?
C24 C19 C20 C21 -0.8(5) . . . . ?
Si2 C19 C20 C21 178.1(3) . . . . ?
C19 C20 C21 C22 0.2(7) . . . . ?
C20 C21 C22 C23 0.6(8) . . . . ?
C21 C22 C23 C24 -0.8(7) . . . . ?
C22 C23 C24 C19 0.2(6) . . . . ?
C20 C19 C24 C23 0.6(5) . . . . ?
Si2 C19 C24 C23 -178.3(3) . . . . ?
C30 C25 C26 C27 0.3(4) . . . . ?
Si3 C25 C26 C27 179.5(2) . . . . ?
C25 C26 C27 C28 0.0(5) . . . . ?
C26 C27 C28 C29 0.0(6) . . . . ?
C27 C28 C29 C30 -0.4(6) . . . . ?
C26 C25 C30 C29 -0.7(5) . . . . ?
Si3 C25 C30 C29 -179.9(3) . . . . ?
C28 C29 C30 C25 0.7(6) . . . . ?
C36 C31 C32 C33 -1.2(4) . . . . ?
Si3 C31 C32 C33 176.9(2) . . . . ?
C31 C32 C33 C34 -0.4(5) . . . . ?
C32 C33 C34 C35 1.4(5) . . . . ?
C33 C34 C35 C36 -0.7(5) . . . . ?
C34 C35 C36 C31 -1.0(5) . . . . ?
C32 C31 C36 C35 1.9(4) . . . . ?
Si3 C31 C36 C35 -176.2(2) . . . . ?
C42 C37 C38 C39 1.4(5) . . . . ?
Si4 C37 C38 C39 177.8(3) . . . . ?
C37 C38 C39 C40 -0.3(6) . . . . ?
C38 C39 C40 C41 -0.6(6) . . . . ?
C39 C40 C41 C42 0.5(5) . . . . ?
C40 C41 C42 C37 0.7(5) . . . . ?
C38 C37 C42 C41 -1.5(4) . . . . ?
Si4 C37 C42 C41 -177.8(2) . . . . ?
C48 C43 C44 C45 1.3(5) . . . . ?
Si4 C43 C44 C45 -175.5(3) . . . . ?
C43 C44 C45 C46 -1.2(6) . . . . ?
C44 C45 C46 C47 0.2(6) . . . . ?
C45 C46 C47 C48 0.7(6) . . . . ?
C46 C47 C48 C43 -0.6(5) . . . . ?
C44 C43 C48 C47 -0.4(4) . . . . ?
Si4 C43 C48 C47 176.4(2) . . . . ?
O2 Li4 O4 Si3 173.36(18) . . . . ?
O10 Li4 O4 Si3 51.2(5) . . . . ?
O10' Li4 O4 Si3 53.1(12) . . . . ?
O11' Li4 O4 Si3 -66.9(15) . . . . ?
O11 Li4 O4 Si3 -64.5(9) . . . . ?
Mn Li4 O4 Si3 -176.1(3) . . . . ?
O2 Li4 O4 Mn -10.52(19) . . . . ?
O10 Li4 O4 Mn -132.7(4) . . . . ?
O10' Li4 O4 Mn -130.8(12) . . . . ?
O11' Li4 O4 Mn 109.2(15) . . . . ?
O11 Li4 O4 Mn 111.6(8) . . . . ?
Li1 O1 Si1 O3 167.0(2) . . . . ?
Li2 O1 Si1 O3 -77.4(2) . . . . ?
Mn O1 Si1 O3 41.50(15) . . . . ?
Li1 O1 Si1 C1 -73.1(2) . . . . ?
Li2 O1 Si1 C1 42.4(2) . . . . ?
Mn O1 Si1 C1 161.32(12) . . . . ?
Li1 O1 Si1 C7 45.4(2) . . . . ?
Li2 O1 Si1 C7 160.9(2) . . . . ?
Mn O1 Si1 C7 -80.11(14) . . . . ?
Li1 O1 Si1 Li2 -115.5(3) . . . . ?
Mn O1 Si1 Li2 119.0(2) . . . . ?
Si2 O3 Si1 O1 -35.1(2) . . . . ?
Si2 O3 Si1 C1 -158.11(17) . . . . ?
Si2 O3 Si1 C7 88.07(19) . . . . ?
Si2 O3 Si1 Li2 -69.18(19) . . . . ?
C6 C1 Si1 O1 -140.1(3) . . . . ?
C2 C1 Si1 O1 46.4(3) . . . . ?
C6 C1 Si1 O3 -17.1(3) . . . . ?
C2 C1 Si1 O3 169.4(2) . . . . ?
C6 C1 Si1 C7 98.4(3) . . . . ?
C2 C1 Si1 C7 -75.1(3) . . . . ?
C6 C1 Si1 Li2 -117.7(3) . . . . ?
C2 C1 Si1 Li2 68.8(3) . . . . ?
C12 C7 Si1 O1 -139.5(3) . . . . ?
C8 C7 Si1 O1 39.1(3) . . . . ?
C12 C7 Si1 O3 96.8(3) . . . . ?
C8 C7 Si1 O3 -84.6(3) . . . . ?
C12 C7 Si1 C1 -17.4(3) . . . . ?
C8 C7 Si1 C1 161.3(3) . . . . ?
C12 C7 Si1 Li2 -121.9(3) . . . . ?
C8 C7 Si1 Li2 56.8(4) . . . . ?
Li4 O2 Si2 O3 -135.0(3) . . . . ?
Mn O2 Si2 O3 41.09(18) . . . . ?
Li4 O2 Si2 C13 -15.4(4) . . . . ?
Mn O2 Si2 C13 160.67(14) . . . . ?
Li4 O2 Si2 C19 104.9(3) . . . . ?
Mn O2 Si2 C19 -78.96(17) . . . . ?
Si1 O3 Si2 O2 -5.3(2) . . . . ?
Si1 O3 Si2 C13 -128.32(17) . . . . ?
Si1 O3 Si2 C19 118.54(18) . . . . ?
C14 C13 Si2 O2 -133.7(3) . . . . ?
C18 C13 Si2 O2 47.9(3) . . . . ?
C14 C13 Si2 O3 -11.0(3) . . . . ?
C18 C13 Si2 O3 170.6(3) . . . . ?
C14 C13 Si2 C19 102.1(3) . . . . ?
C18 C13 Si2 C19 -76.2(3) . . . . ?
C24 C19 Si2 O2 -11.4(3) . . . . ?
C20 C19 Si2 O2 169.8(3) . . . . ?
C24 C19 Si2 O3 -134.5(3) . . . . ?
C20 C19 Si2 O3 46.6(3) . . . . ?
C24 C19 Si2 C13 112.3(3) . . . . ?
C20 C19 Si2 C13 -66.5(3) . . . . ?
Li4 O4 Si3 O6 138.2(3) . . . . ?
Mn O4 Si3 O6 -36.72(17) . . . . ?
Li4 O4 Si3 C25 -100.3(3) . . . . ?
Mn O4 Si3 C25 84.77(16) . . . . ?
Li4 O4 Si3 C31 19.7(3) . . . . ?
Mn O4 Si3 C31 -155.22(14) . . . . ?
Si4 O6 Si3 O4 2.22(19) . . . . ?
Si4 O6 Si3 C25 -122.04(16) . . . . ?
Si4 O6 Si3 C31 124.22(16) . . . . ?
C30 C25 Si3 O4 176.4(2) . . . . ?
C26 C25 Si3 O4 -2.8(3) . . . . ?
C30 C25 Si3 O6 -60.6(3) . . . . ?
C26 C25 Si3 O6 120.2(2) . . . . ?
C30 C25 Si3 C31 53.1(3) . . . . ?
C26 C25 Si3 C31 -126.1(2) . . . . ?
C36 C31 Si3 O4 107.7(2) . . . . ?
C32 C31 Si3 O4 -70.4(2) . . . . ?
C36 C31 Si3 O6 -13.4(3) . . . . ?
C32 C31 Si3 O6 168.5(2) . . . . ?
C36 C31 Si3 C25 -128.5(2) . . . . ?
C32 C31 Si3 C25 53.5(3) . . . . ?
Li1 O5 Si4 O6 -164.7(2) . . . . ?
Li3 O5 Si4 O6 80.1(2) . . . . ?
Mn O5 Si4 O6 -37.13(15) . . . . ?
Li1 O5 Si4 C37 76.5(2) . . . . ?
Li3 O5 Si4 C37 -38.8(2) . . . . ?
Mn O5 Si4 C37 -155.99(12) . . . . ?
Li1 O5 Si4 C43 -43.9(3) . . . . ?
Li3 O5 Si4 C43 -159.2(2) . . . . ?
Mn O5 Si4 C43 83.61(15) . . . . ?
Li1 O5 Si4 Li3 115.3(3) . . . . ?
Mn O5 Si4 Li3 -117.2(2) . . . . ?
Si3 O6 Si4 O5 33.41(19) . . . . ?
Si3 O6 Si4 C37 155.22(15) . . . . ?
Si3 O6 Si4 C43 -91.42(17) . . . . ?
Si3 O6 Si4 Li3 69.60(18) . . . . ?
C38 C37 Si4 O5 156.9(2) . . . . ?
C42 C37 Si4 O5 -27.0(3) . . . . ?
C38 C37 Si4 O6 34.5(3) . . . . ?
C42 C37 Si4 O6 -149.3(2) . . . . ?
C38 C37 Si4 C43 -78.7(3) . . . . ?
C42 C37 Si4 C43 97.5(3) . . . . ?
C38 C37 Si4 Li3 135.1(3) . . . . ?
C42 C37 Si4 Li3 -48.7(3) . . . . ?
C48 C43 Si4 O5 104.2(2) . . . . ?
C44 C43 Si4 O5 -79.2(3) . . . . ?
C48 C43 Si4 O6 -131.9(2) . . . . ?
C44 C43 Si4 O6 44.8(3) . . . . ?
C48 C43 Si4 C37 -18.8(3) . . . . ?
C44 C43 Si4 C37 157.8(2) . . . . ?
C48 C43 Si4 Li3 82.5(3) . . . . ?
C44 C43 Si4 Li3 -100.9(3) . . . . ?
C60 O9 C57 C58 -27.4(12) . . . . ?
Li3 O9 C57 C58 165.7(9) . . . . ?
O9 C57 C58 C59 25.7(14) . . . . ?
C57 C58 C59 C60 -14.8(17) . . . . ?
C58 C59 C60 O9 -1.0(16) . . . . ?
C57 O9 C60 C59 16.2(13) . . . . ?
Li3 O9 C60 C59 -174.6(10) . . . . ?
C60' O9' C57' C58' -15(3) . . . . ?
Li3 O9' C57' C58' 157.7(16) . . . . ?
O9' C57' C58' C59' 21(3) . . . . ?
C57' C58' C59' C60' -20(3) . . . . ?
C58' C59' C60' O9' 12(3) . . . . ?
C57' O9' C60' C59' 0(3) . . . . ?
Li3 O9' C60' C59' -169(2) . . . . ?
O1 Li2 O8 C53 -85(4) . . . . ?
Cl2 Li2 O8 C53 46(4) . . . . ?
Cl1 Li2 O8 C53 160(3) . . . . ?
Li1 Li2 O8 C53 -22(6) . . . . ?
Li3 Li2 O8 C53 106(4) . . . . ?
Si1 Li2 O8 C53 -81(4) . . . . ?
Mn Li2 O8 C53 -146(3) . . . . ?
O1 Li2 O8 C56 77(3) . . . . ?
Cl2 Li2 O8 C56 -152(2) . . . . ?
Cl1 Li2 O8 C56 -38(3) . . . . ?
Li1 Li2 O8 C56 140.0(11) . . . . ?
Li3 Li2 O8 C56 -92(3) . . . . ?
Si1 Li2 O8 C56 81(2) . . . . ?
Mn Li2 O8 C56 16(4) . . . . ?
C56 O8 C53 C54 4(2) . . . . ?
Li2 O8 C53 C54 168(3) . . . . ?
O8 C53 C54 C55 30(2) . . . . ?
C53 C54 C55 C56 -46.9(17) . . . . ?
C53 O8 C56 C55 -36(3) . . . . ?
Li2 O8 C56 C55 156(2) . . . . ?
C54 C55 C56 O8 53(2) . . . . ?
O1 Li2 O8' C53' -108(3) . . . . ?
Cl2 Li2 O8' C53' 29(4) . . . . ?
Cl1 Li2 O8' C53' 140(3) . . . . ?
Li1 Li2 O8' C53' -42(7) . . . . ?
Li3 Li2 O8' C53' 92(3) . . . . ?
Si1 Li2 O8' C53' -102(3) . . . . ?
Mn Li2 O8' C53' -170(2) . . . . ?
O1 Li2 O8' C56' 107(3) . . . . ?
Cl2 Li2 O8' C56' -116(3) . . . . ?
Cl1 Li2 O8' C56' -5(4) . . . . ?
Li1 Li2 O8' C56' 173.4(9) . . . . ?
Li3 Li2 O8' C56' -53(4) . . . . ?
Si1 Li2 O8' C56' 113(3) . . . . ?
Mn Li2 O8' C56' 45(5) . . . . ?
C56' O8' C53' C54' -15(4) . . . . ?
Li2 O8' C53' C54' -165(3) . . . . ?
O8' C53' C54' C55' 1(3) . . . . ?
C53' C54' C55' C56' 12(3) . . . . ?
C53' O8' C56' C55' 23(4) . . . . ?
Li2 O8' C56' C55' 172(3) . . . . ?
C54' C55' C56' O8' -21(3) . . . . ?
C52 O7 C49 C50 12.7(18) . . . . ?
Li1 O7 C49 C50 -165.0(13) . . . . ?
O7 C49 C50 C51 -28.2(14) . . . . ?
C49 C50 C51 C52 33.1(13) . . . . ?
C49 O7 C52 C51 8.3(18) . . . . ?
Li1 O7 C52 C51 -174.0(14) . . . . ?
C50 C51 C52 O7 -25.7(15) . . . . ?
O5 Li1 O7' C49' -112(3) . . . . ?
O1 Li1 O7' C49' 118(3) . . . . ?
Cl2 Li1 O7' C49' 6(3) . . . . ?
Li2 Li1 O7' C49' 62(3) . . . . ?
Li3 Li1 O7' C49' -45(4) . . . . ?
Mn Li1 O7' C49' 176.6(14) . . . . ?
O5 Li1 O7' C52' 63(4) . . . . ?
O1 Li1 O7' C52' -67(4) . . . . ?
Cl2 Li1 O7' C52' -179(3) . . . . ?
Li2 Li1 O7' C52' -123(3) . . . . ?
Li3 Li1 O7' C52' 129(3) . . . . ?
Mn Li1 O7' C52' -9(5) . . . . ?
C52' O7' C49' C50' 21(3) . . . . ?
Li1 O7' C49' C50' -163(3) . . . . ?
O7' C49' C50' C51' -5(3) . . . . ?
C49' C50' C51' C52' -13(2) . . . . ?
C49' O7' C52' C51' -29(3) . . . . ?
Li1 O7' C52' C51' 156(3) . . . . ?
C50' C51' C52' O7' 25(2) . . . . ?
C76 O13 C73 C74 56(2) . . . . ?
O13 C73 C74 C75 -56(3) . . . . ?
C73 C74 C75 C76 27(4) . . . . ?
C74 C75 C76 O13 13(4) . . . . ?
C73 O13 C76 C75 -44(3) . . . . ?
C76' O13' C73' C74' -22(3) . . . . ?
O13' C73' C74' C75' -11(4) . . . . ?
C73' C74' C75' C76' 40(3) . . . . ?
C74' C75' C76' O13' -56(3) . . . . ?
C73' O13' C76' C75' 45(2) . . . . ?
C76" O13" C73" C74" -9(5) . . . . ?
O13" C73" C74" C75" -18(6) . . . . ?
C73" C74" C75" C76" 39(6) . . . . ?
C74" C75" C76" O13" -45(5) . . . . ?
C73" O13" C76" C75" 30(4) . . . . ?
C72 O12 C69 C70 -24(3) . . . . ?
O12 C69 C70 C71 -9(3) . . . . ?
C69 C70 C71 C72 43(3) . . . . ?
C70 C71 C72 O12 -57(3) . . . . ?
C69 O12 C72 C71 46(2) . . . . ?
C72' O12' C69' C70' 26.0(12) . . . . ?
O12' C69' C70' C71' -8.1(17) . . . . ?
C69' C70' C71' C72' -16(2) . . . . ?
C70' C71' C72' O12' 32(2) . . . . ?
C69' O12' C72' C71' -32.9(13) . . . . ?
C72" O12" C69" C70" 16(5) . . . . ?
O12" C69" C70" C71" -37(6) . . . . ?
C69" C70" C71" C72" 45(6) . . . . ?
C70" C71" C72" O12" -32(5) . . . . ?
C69" O12" C72" C71" 8(4) . . . . ?
C64 O10 C61 C62 -26.7(14) . . . . ?
Li4 O10 C61 C62 144.5(11) . . . . ?
O10 C61 C62 C63 15.4(12) . . . . ?
C61 C62 C63 C64 1.3(12) . . . . ?
C61 O10 C64 C63 27.9(15) . . . . ?
Li4 O10 C64 C63 -141.7(12) . . . . ?
C62 C63 C64 O10 -17.4(14) . . . . ?
C64' O10' C61' C62' -2(4) . . . . ?
Li4 O10' C61' C62' -172(3) . . . . ?
O10' C61' C62' C63' 11(3) . . . . ?
C61' C62' C63' C64' -15(3) . . . . ?
C61' O10' C64' C63' -7(4) . . . . ?
Li4 O10' C64' C63' 163(3) . . . . ?
C62' C63' C64' O10' 13(4) . . . . ?
C68 O11 C65 C66 30(2) . . . . ?
Li4 O11 C65 C66 -135(2) . . . . ?
O11 C65 C66 C67 -28.2(18) . . . . ?
C65 C66 C67 C68 15.9(14) . . . . ?
C65 O11 C68 C67 -20(2) . . . . ?
Li4 O11 C68 C67 144.8(18) . . . . ?
C66 C67 C68 O11 2.1(17) . . . . ?
C68' O11' C65' C66' -8(4) . . . . ?
Li4 O11' C65' C66' -178(3) . . . . ?
O11' C65' C66' C67' 21(3) . . . . ?
C65' C66' C67' C68' -24(3) . . . . ?
C65' O11' C68' C67' -7(4) . . . . ?
Li4 O11' C68' C67' 163(3) . . . . ?
C66' C67' C68' O11' 19(3) . . . . ?

_refine_diff_density_max         0.405
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.044

