# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2168292'
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2022-04-23 deposited with the CCDC.	2022-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C92.5 H125 Mn4 Na6 O38 Si12, C2 H6 O'
_chemical_formula_sum            'C94.5 H131 Mn4 Na6 O39 Si12'
_chemical_formula_weight         2585.77

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

_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                   18.1516(9)
_cell_length_b                   17.2212(8)
_cell_length_c                   19.6391(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.8220(10)
_cell_angle_gamma                90
_cell_volume                     5961.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9935
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      30.3

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_F_000             2688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    0.635
_shelx_estimated_absorpt_T_min   0.847
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10. 
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79185
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.751
_diffrn_reflns_theta_max         30.964
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             18539
_reflns_number_gt                12318
_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       'APEX3 (Bruker, 2018)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'

_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)+(0.0937P)²+17.7511P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18539
_refine_ls_number_parameters     670
_refine_ls_number_restraints     127
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.2061
_refine_ls_wR_factor_gt          0.1671
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.55492(3) 0.99493(3) 0.45901(2) 0.01611(11) Uani 1 1 d . . . . .
Mn2 Mn 0.58085(3) 0.89319(3) 0.59347(2) 0.02208(12) Uani 1 1 d . . . . .
Si1 Si 0.47555(5) 1.20134(5) 0.56278(4) 0.01744(17) Uani 1 1 d . . . . .
Si2 Si 0.59011(5) 1.19115(5) 0.47448(4) 0.01751(17) Uani 1 1 d . . . . .
Si3 Si 0.71570(5) 1.07315(5) 0.52288(4) 0.01900(18) Uani 1 1 d . . . . .
Si4 Si 0.74451(5) 0.97156(5) 0.65478(4) 0.01731(17) Uani 1 1 d . . . . .
Si5 Si 0.62867(5) 0.97930(5) 0.74341(4) 0.01716(17) Uani 1 1 d . . . . .
Si6 Si 0.49645(5) 1.09303(5) 0.68798(4) 0.01622(17) Uani 1 1 d . . . . .
Na1 Na 0.70383(8) 0.87811(8) 0.49352(7) 0.0236(3) Uani 1 1 d . . . . .
Na2 Na 0.44653(9) 0.90179(8) 0.68247(7) 0.0244(3) Uani 1 1 d . . . . .
Na3 Na 0.64792(9) 1.13672(9) 0.64588(8) 0.0296(3) Uani 1 1 d . . . . .
O1 O 0.54948(15) 1.22679(14) 0.53365(12) 0.0235(5) Uani 1 1 d . . . . .
O2 O 0.67181(14) 1.15704(14) 0.52011(12) 0.0235(5) Uani 1 1 d . . . . .
O3 O 0.73744(14) 1.05075(14) 0.60652(12) 0.0216(5) Uani 1 1 d . . . . .
O4 O 0.70716(13) 0.99743(14) 0.71933(11) 0.0200(4) Uani 1 1 d . . . . .
O5 O 0.58098(13) 1.06120(14) 0.72676(12) 0.0204(5) Uani 1 1 d . . . . .
O6 O 0.51288(13) 1.16834(13) 0.64245(11) 0.0193(4) Uani 1 1 d . . . . .
O7 O 0.42329(13) 1.13753(13) 0.51531(11) 0.0176(4) Uani 1 1 d . . . . .
O8 O 0.53994(12) 1.12553(13) 0.42772(11) 0.0168(4) Uani 1 1 d . . . . .
O9 O 0.66596(12) 1.00843(14) 0.47524(11) 0.0187(4) Uani 1 1 d . . . . .
O10 O 0.70131(14) 0.89945(14) 0.61203(12) 0.0211(5) Uani 1 1 d . . . . .
O11 O 0.58307(13) 0.90722(14) 0.70268(11) 0.0199(4) Uani 1 1 d . . . . .
O12 O 0.44447(13) 1.02933(13) 0.64013(11) 0.0177(4) Uani 1 1 d . . . . .
C1 C 0.4252(4) 1.2954(3) 0.56753(16) 0.0388(7) Uani 0.5 1 d D . P A 1
C2 C 0.4579(3) 1.3645(4) 0.5521(3) 0.0388(7) Uani 0.5 1 d D . P A 1
H2 H 0.5052 1.3635 0.5394 0.047 Uiso 0.5 1 calc R U P A 1
C3 C 0.4212(3) 1.4351(3) 0.5554(3) 0.0388(7) Uani 0.5 1 d D . P A 1
H3 H 0.4435 1.4822 0.5449 0.047 Uiso 0.5 1 calc R U P A 1
C4 C 0.3517(3) 1.4367(3) 0.5740(3) 0.0388(7) Uani 0.5 1 d D . P A 1
H4 H 0.3267 1.4847 0.5761 0.047 Uiso 0.5 1 calc R U P A 1
C5 C 0.3189(3) 1.3676(3) 0.5894(4) 0.0388(7) Uani 0.5 1 d D . P A 1
H5 H 0.2715 1.3686 0.6021 0.047 Uiso 0.5 1 calc R U P A 1
C6 C 0.3558(4) 1.2971(3) 0.5863(3) 0.0388(7) Uani 0.5 1 d D . P A 1
H6 H 0.3335 1.2501 0.5969 0.047 Uiso 0.5 1 calc R U P A 1
C1A C 0.4149(3) 1.2903(3) 0.5672(2) 0.0388(7) Uani 0.5 1 d D . P A 2
C2A C 0.4295(3) 1.3628(4) 0.5415(3) 0.0388(7) Uani 0.5 1 d D . P A 2
H2A H 0.4714 1.3692 0.5208 0.047 Uiso 0.5 1 calc R U P A 2
C3A C 0.3828(3) 1.4260(3) 0.5463(3) 0.0388(7) Uani 0.5 1 d D . P A 2
H3A H 0.3929 1.4753 0.5288 0.047 Uiso 0.5 1 calc R U P A 2
C4A C 0.3214(3) 1.4166(3) 0.5767(3) 0.0388(7) Uani 0.5 1 d D . P A 2
H4A H 0.2895 1.4595 0.5799 0.047 Uiso 0.5 1 calc R U P A 2
C5A C 0.3067(4) 1.3441(3) 0.6024(4) 0.0388(7) Uani 0.5 1 d D . P A 2
H5A H 0.2648 1.3377 0.6230 0.047 Uiso 0.5 1 calc R U P A 2
C6A C 0.3535(4) 1.2810(3) 0.5977(3) 0.0388(7) Uani 0.5 1 d D . P A 2
H6A H 0.3435 1.2318 0.6153 0.047 Uiso 0.5 1 calc R U P A 2
C7 C 0.6094(2) 1.2738(2) 0.41980(16) 0.0221(6) Uani 1 1 d . . . . .
C8 C 0.6732(2) 1.2761(2) 0.39251(18) 0.0288(7) Uani 1 1 d . . . . .
H8 H 0.7108 1.2370 0.4057 0.035 Uiso 1 1 calc R U . . .
C9 C 0.6835(2) 1.3344(3) 0.3461(2) 0.0361(9) Uani 1 1 d . . . . .
H9 H 0.7274 1.3341 0.3277 0.043 Uiso 1 1 calc R U . . .
C10 C 0.6306(3) 1.3918(3) 0.3273(3) 0.0431(11) Uani 1 1 d . . . . .
H10 H 0.6371 1.4311 0.2954 0.052 Uiso 1 1 calc R U . . .
C11 C 0.5676(4) 1.3921(3) 0.3550(3) 0.0638(18) Uani 1 1 d . . . . .
H11 H 0.5312 1.4325 0.3430 0.077 Uiso 1 1 calc R U . . .
C12 C 0.5571(3) 1.3336(3) 0.4005(3) 0.0481(13) Uani 1 1 d . . . . .
H12 H 0.5132 1.3344 0.4189 0.058 Uiso 1 1 calc R U . . .
C13 C 0.8073(2) 1.0888(2) 0.49719(18) 0.0284(8) Uani 1 1 d . . . . .
C14 C 0.8409(2) 1.0283(3) 0.4683(2) 0.0383(9) Uani 1 1 d . . . . .
H14 H 0.8154 0.9800 0.4586 0.046 Uiso 1 1 calc R U . . .
C15 C 0.9116(3) 1.0381(4) 0.4533(3) 0.0538(13) Uani 1 1 d . . . . .
H15 H 0.9337 0.9965 0.4334 0.065 Uiso 1 1 calc R U . . .
C16 C 0.9498(3) 1.1074(4) 0.4673(3) 0.0581(15) Uani 1 1 d . . . . .
H16 H 0.9984 1.1133 0.4577 0.070 Uiso 1 1 calc R U . . .
C17 C 0.9175(3) 1.1682(3) 0.4950(3) 0.0494(13) Uani 1 1 d . . . . .
H17 H 0.9434 1.2164 0.5039 0.059 Uiso 1 1 calc R U . . .
C18 C 0.8467(2) 1.1592(3) 0.5102(2) 0.0368(9) Uani 1 1 d . . . . .
H18 H 0.8250 1.2014 0.5296 0.044 Uiso 1 1 calc R U . . .
C19 C 0.8482(2) 0.95061(13) 0.6968(3) 0.0352(5) Uani 0.5 1 d D . P B 1
C20 C 0.8663(3) 0.9318(3) 0.7682(3) 0.0352(5) Uani 0.5 1 d D . P B 1
H20 H 0.8274 0.9300 0.7931 0.042 Uiso 0.5 1 calc R U P B 1
C21 C 0.9411(3) 0.9156(4) 0.8029(2) 0.0352(5) Uani 0.5 1 d D . P B 1
H21 H 0.9531 0.9030 0.8514 0.042 Uiso 0.5 1 calc R U P B 1
C22 C 0.9983(2) 0.9181(3) 0.7666(3) 0.0352(5) Uani 0.5 1 d D . P B 1
H22 H 1.0493 0.9070 0.7902 0.042 Uiso 0.5 1 calc R U P B 1
C23 C 0.9805(3) 0.9370(4) 0.6955(3) 0.0352(5) Uani 0.5 1 d D . P B 1
H23 H 1.0194 0.9388 0.6706 0.042 Uiso 0.5 1 calc R U P B 1
C24 C 0.9057(3) 0.9531(3) 0.6607(2) 0.0352(5) Uani 0.5 1 d D . P B 1
H24 H 0.8938 0.9659 0.6123 0.042 Uiso 0.5 1 calc R U P B 1
C19A C 0.8466(2) 0.9506(2) 0.69079(18) 0.0352(5) Uani 0.5 1 d D . P B 2
C20A C 0.8650(3) 0.8907(3) 0.7399(3) 0.0352(5) Uani 0.5 1 d D . P B 2
H20A H 0.8258 0.8626 0.7535 0.042 Uiso 0.5 1 calc R U P B 2
C21A C 0.9407(3) 0.8720(3) 0.7690(3) 0.0352(5) Uani 0.5 1 d D . P B 2
H21A H 0.9530 0.8313 0.8025 0.042 Uiso 0.5 1 calc R U P B 2
C22A C 0.9984(2) 0.9132(3) 0.7490(2) 0.0352(5) Uani 0.5 1 d D . P B 2
H22A H 1.0500 0.9004 0.7687 0.042 Uiso 0.5 1 calc R U P B 2
C23A C 0.9801(3) 0.9730(3) 0.7001(3) 0.0352(5) Uani 0.5 1 d D . P B 2
H23A H 1.0194 1.0012 0.6866 0.042 Uiso 0.5 1 calc R U P B 2
C24A C 0.9044(3) 0.9918(3) 0.6709(2) 0.0352(5) Uani 0.5 1 d D . P B 2
H24A H 0.8921 1.0325 0.6375 0.042 Uiso 0.5 1 calc R U P B 2
C25 C 0.6551(3) 0.95946(19) 0.8410(2) 0.0354(5) Uani 0.5 1 d D . P C 1
C26 C 0.6063(3) 0.9814(3) 0.8829(3) 0.0354(5) Uani 0.5 1 d D . P C 1
H26 H 0.5597 1.0064 0.8623 0.042 Uiso 0.5 1 calc R U P C 1
C27 C 0.6258(3) 0.9668(4) 0.9548(3) 0.0354(5) Uani 0.5 1 d D . P C 1
H27 H 0.5925 0.9818 0.9831 0.042 Uiso 0.5 1 calc R U P C 1
C28 C 0.6943(3) 0.9301(3) 0.9853(2) 0.0354(5) Uani 0.5 1 d D . P C 1
H28 H 0.7075 0.9200 1.0343 0.042 Uiso 0.5 1 calc R U P C 1
C29 C 0.7432(3) 0.9081(4) 0.9436(3) 0.0354(5) Uani 0.5 1 d D . P C 1
H29 H 0.7898 0.8831 0.9642 0.042 Uiso 0.5 1 calc R U P C 1
C30 C 0.7236(3) 0.9228(3) 0.8717(3) 0.0354(5) Uani 0.5 1 d D . P C 1
H30 H 0.7571 0.9078 0.8435 0.042 Uiso 0.5 1 calc R U P C 1
C25A C 0.6538(2) 0.9616(3) 0.8407(2) 0.0354(5) Uani 0.5 1 d D . P C 2
C26A C 0.6239(3) 1.0052(3) 0.8877(3) 0.0354(5) Uani 0.5 1 d D . P C 2
H26A H 0.5892 1.0461 0.8708 0.042 Uiso 0.5 1 calc R U P C 2
C27A C 0.6450(3) 0.9890(4) 0.9593(3) 0.0354(5) Uani 0.5 1 d D . P C 2
H27A H 0.6246 1.0189 0.9911 0.042 Uiso 0.5 1 calc R U P C 2
C28A C 0.6960(3) 0.9290(4) 0.9842(2) 0.0354(5) Uani 0.5 1 d D . P C 2
H28A H 0.7102 0.9179 1.0330 0.042 Uiso 0.5 1 calc R U P C 2
C29A C 0.7259(3) 0.8854(3) 0.9374(3) 0.0354(5) Uani 0.5 1 d D . P C 2
H29A H 0.7607 0.8446 0.9543 0.042 Uiso 0.5 1 calc R U P C 2
C30A C 0.7049(3) 0.9016(3) 0.8658(3) 0.0354(5) Uani 0.5 1 d D . P C 2
H30A H 0.7253 0.8718 0.8340 0.042 Uiso 0.5 1 calc R U P C 2
C31 C 0.45180(19) 1.1281(2) 0.75849(16) 0.0210(6) Uani 1 1 d . . . . .
C32 C 0.4488(2) 1.2073(2) 0.77460(19) 0.0283(7) Uani 1 1 d . . . . .
H32 H 0.4689 1.2445 0.7482 0.034 Uiso 1 1 calc R U . . .
C33 C 0.4167(2) 1.2325(3) 0.8286(2) 0.0350(9) Uani 1 1 d . . . . .
H33 H 0.4144 1.2863 0.8383 0.042 Uiso 1 1 calc R U . . .
C34 C 0.3884(2) 1.1785(3) 0.8681(2) 0.0393(10) Uani 1 1 d . . . . .
H34 H 0.3675 1.1953 0.9055 0.047 Uiso 1 1 calc R U . . .
C35 C 0.3904(3) 1.1006(3) 0.8530(2) 0.0389(10) Uani 1 1 d . . . . .
H35 H 0.3703 1.0637 0.8798 0.047 Uiso 1 1 calc R U . . .
C36 C 0.4219(2) 1.0756(2) 0.79863(19) 0.0313(8) Uani 1 1 d . . . . .
H36 H 0.4230 1.0216 0.7888 0.038 Uiso 1 1 calc R U . . .
O13 O 0.55222(12) 1.00952(13) 0.55463(11) 0.0165(4) Uani 1 1 d . . . . .
O14 O 0.6029(4) 0.7531(3) 0.6164(4) 0.0469(8) Uani 0.5 1 d D . P D 1
H14A H 0.6030 0.7648 0.6611 0.070 Uiso 0.5 1 d R U P D 1
C37 C 0.6717(4) 0.7137(4) 0.6145(7) 0.0469(8) Uani 0.5 1 d D . P D 1
H37A H 0.7150 0.7411 0.6454 0.056 Uiso 0.5 1 calc R U P D 1
H37B H 0.6789 0.7156 0.5661 0.056 Uiso 0.5 1 calc R U P D 1
C38 C 0.6719(6) 0.6294(4) 0.6377(6) 0.0469(8) Uani 0.5 1 d D . P D 1
H38A H 0.7196 0.6047 0.6344 0.070 Uiso 0.5 1 calc R U P D 1
H38B H 0.6292 0.6019 0.6072 0.070 Uiso 0.5 1 calc R U P D 1
H38C H 0.6670 0.6273 0.6863 0.070 Uiso 0.5 1 calc R U P D 1
O14' O 0.7350(4) 0.7556(3) 0.6561(4) 0.0469(8) Uani 0.5 1 d D . P E 2
H14B H 0.7271 0.8062 0.6455 0.070 Uiso 0.5 1 d R U P E 2
C37' C 0.6843(5) 0.7013(4) 0.6135(6) 0.0469(8) Uani 0.5 1 d D . P E 2
H37C H 0.6855 0.7089 0.5638 0.056 Uiso 0.5 1 calc R U P E 2
H37D H 0.6320 0.7116 0.6178 0.056 Uiso 0.5 1 calc R U P E 2
C38' C 0.7053(6) 0.6177(3) 0.6345(6) 0.0469(8) Uani 0.5 1 d D . P E 2
H38D H 0.6693 0.5825 0.6042 0.070 Uiso 0.5 1 calc R U P E 2
H38E H 0.7034 0.6097 0.6834 0.070 Uiso 0.5 1 calc R U P E 2
H38F H 0.7567 0.6069 0.6293 0.070 Uiso 0.5 1 calc R U P E 2
O15 O 0.70791(15) 0.89636(18) 0.37609(13) 0.0351(7) Uani 1 1 d D . . . .
H15O H 0.6614 0.9152 0.3566 0.053 Uiso 1 1 d R U . . .
C39 C 0.7406(2) 0.8654(3) 0.32212(16) 0.0374(9) Uani 1 1 d D . . . .
H39A H 0.7457 0.9073 0.2890 0.045 Uiso 1 1 calc R U . . .
H39B H 0.7067 0.8250 0.2956 0.045 Uiso 1 1 calc R U . . .
C40 C 0.8184(2) 0.8304(4) 0.3542(2) 0.0546(14) Uani 1 1 d D . . . .
H40A H 0.8400 0.8094 0.3169 0.082 Uiso 1 1 calc R U . . .
H40B H 0.8131 0.7886 0.3866 0.082 Uiso 1 1 calc R U . . .
H40C H 0.8520 0.8707 0.3798 0.082 Uiso 1 1 calc R U . . .
O16 O 0.8069(4) 0.8048(5) 0.5468(4) 0.0671(12) Uani 0.75 1 d D . P F 1
H16A H 0.7854 0.7878 0.5808 0.101 Uiso 0.75 1 d R U P F 1
C41 C 0.8822(3) 0.7746(4) 0.5573(4) 0.0671(12) Uani 0.75 1 d D . P F 1
H41A H 0.9164 0.8034 0.5960 0.080 Uiso 0.75 1 calc R U P F 1
H41B H 0.9006 0.7825 0.5143 0.080 Uiso 0.75 1 calc R U P F 1
C42 C 0.8851(4) 0.6883(4) 0.5752(4) 0.0671(12) Uani 0.75 1 d D . P F 1
H42A H 0.9372 0.6694 0.5820 0.101 Uiso 0.75 1 calc R U P F 1
H42B H 0.8519 0.6596 0.5368 0.101 Uiso 0.75 1 calc R U P F 1
H42C H 0.8679 0.6805 0.6184 0.101 Uiso 0.75 1 calc R U P F 1
O16' O 0.8107(14) 0.8165(16) 0.5603(12) 0.0671(12) Uani 0.25 1 d D . P F 2
H16B H 0.7766 0.8083 0.5860 0.101 Uiso 0.25 1 d R U P F 2
C41' C 0.8699(13) 0.7647(14) 0.5938(8) 0.0671(12) Uani 0.25 1 d D . P F 2
H41C H 0.8514 0.7314 0.6273 0.080 Uiso 0.25 1 calc R U P F 2
H41D H 0.9134 0.7953 0.6207 0.080 Uiso 0.25 1 calc R U P F 2
C42' C 0.8963(13) 0.7135(14) 0.5409(11) 0.0671(12) Uani 0.25 1 d D . P F 2
H42D H 0.9429 0.6862 0.5643 0.101 Uiso 0.25 1 calc R U P F 2
H42E H 0.9063 0.7459 0.5030 0.101 Uiso 0.25 1 calc R U P F 2
H42F H 0.8568 0.6755 0.5213 0.101 Uiso 0.25 1 calc R U P F 2
O17 O 0.4873(8) 0.8502(10) 0.7862(5) 0.106(3) Uani 0.5 1 d D . P G 1
H17A H 0.5256 0.8303 0.7698 0.159 Uiso 0.5 1 d R U P G 1
C43 C 0.4894(8) 0.8174(9) 0.8536(6) 0.106(3) Uani 0.5 1 d D . P G 1
H43A H 0.5420 0.8192 0.8828 0.127 Uiso 0.5 1 calc R U P G 1
H43B H 0.4736 0.7623 0.8480 0.127 Uiso 0.5 1 calc R U P G 1
C44 C 0.4371(9) 0.8612(11) 0.8908(6) 0.106(3) Uani 0.5 1 d D . P G 1
H44A H 0.4392 0.8370 0.9364 0.159 Uiso 0.5 1 calc R U P G 1
H44B H 0.3849 0.8594 0.8620 0.159 Uiso 0.5 1 calc R U P G 1
H44C H 0.4536 0.9154 0.8978 0.159 Uiso 0.5 1 calc R U P G 1
O17' O 0.4730(8) 0.8764(11) 0.8056(5) 0.106(3) Uani 0.5 1 d D . P G 2
H17B H 0.5072 0.8382 0.8074 0.159 Uiso 0.5 1 d R U P G 2
C43' C 0.4311(6) 0.8608(12) 0.8572(5) 0.106(3) Uani 0.5 1 d D . P G 2
H43C H 0.4082 0.8085 0.8489 0.127 Uiso 0.5 1 calc R U P G 2
H43D H 0.3894 0.8991 0.8522 0.127 Uiso 0.5 1 calc R U P G 2
C44' C 0.4808(9) 0.8648(12) 0.9315(4) 0.106(3) Uani 0.5 1 d D . P G 2
H44D H 0.4497 0.8552 0.9651 0.159 Uiso 0.5 1 calc R U P G 2
H44E H 0.5039 0.9165 0.9398 0.159 Uiso 0.5 1 calc R U P G 2
H44F H 0.5208 0.8254 0.9373 0.159 Uiso 0.5 1 calc R U P G 2
O18 O 0.31630(15) 0.91753(18) 0.66860(15) 0.0360(6) Uani 1 1 d D . . . .
H18O H 0.3001 0.9308 0.6231 0.054 Uiso 1 1 d R U . . .
C45 C 0.2561(2) 0.8793(2) 0.6910(2) 0.0449(11) Uani 1 1 d D . . . .
H45A H 0.2770 0.8340 0.7204 0.054 Uiso 1 1 calc R U . . .
H45B H 0.2186 0.8597 0.6493 0.054 Uiso 1 1 calc R U . . .
C46 C 0.2163(3) 0.9324(4) 0.7324(3) 0.0649(16) Uani 1 1 d D . . . .
H46A H 0.1759 0.9035 0.7467 0.097 Uiso 1 1 calc R U . . .
H46B H 0.1942 0.9766 0.7031 0.097 Uiso 1 1 calc R U . . .
H46C H 0.2529 0.9513 0.7741 0.097 Uiso 1 1 calc R U . . .
O19 O 0.7308(4) 1.2247(3) 0.7068(3) 0.0656(15) Uani 0.75 1 d D . P H 1
H19A H 0.7460 1.2059 0.7507 0.098 Uiso 0.75 1 d R U P H 1
C49 C 0.8001(8) 1.2460(14) 0.6891(11) 0.0656(15) Uani 0.25 1 d D . P H 1
H49A H 0.8273 1.2839 0.7233 0.098 Uiso 0.25 1 calc R U P H 1
H49B H 0.7887 1.2690 0.6421 0.098 Uiso 0.25 1 calc R U P H 1
H49C H 0.8317 1.1997 0.6898 0.098 Uiso 0.25 1 calc R U P H 1
H19B H 0.7731 1.2285 0.6907 0.098 Uiso 0.5 1 d R U P H 3
O19' O 0.6839(11) 1.2480(11) 0.7094(9) 0.0656(15) Uani 0.25 1 d . . P H 2
H19C H 0.6995 1.2356 0.7551 0.098 Uiso 0.25 1 d R U P H 2
H19D H 0.6446 1.2813 0.7034 0.098 Uiso 0.25 1 d R U P H 2
O20 O 0.6036(8) 0.7778(6) 0.7831(7) 0.0457(17) Uani 0.25 1 d D . P I 1
H20B H 0.6093 0.7800 0.7414 0.069 Uiso 0.25 1 d R U P I 1
C47 C 0.6297(7) 0.6992(7) 0.7936(10) 0.0457(17) Uani 0.25 1 d D . P I 1
H47A H 0.6699 0.6998 0.8376 0.055 Uiso 0.25 1 d R U P I 1
H47B H 0.6506 0.6740 0.7570 0.055 Uiso 0.25 1 d R U P I 1
C48 C 0.5659(10) 0.6442(7) 0.8001(9) 0.0457(17) Uani 0.25 1 d D . P I 1
H48A H 0.5828 0.5916 0.8154 0.069 Uiso 0.25 1 d R U P I 1
H48B H 0.5270 0.6415 0.7560 0.069 Uiso 0.25 1 d R U P I 1
H48C H 0.5448 0.6692 0.8361 0.069 Uiso 0.25 1 d R U P I 1
O20' O 0.6336(8) 0.7663(8) 0.7573(6) 0.0457(17) Uani 0.25 1 d D . P J 2
H20C H 0.6009 0.8031 0.7361 0.069 Uiso 0.25 1 d R U P J 2
C47' C 0.6080(9) 0.7356(11) 0.8153(5) 0.0457(17) Uani 0.25 1 d D . P J 2
H47C H 0.6042 0.7759 0.8503 0.055 Uiso 0.25 1 d R U P J 2
H47D H 0.6446 0.6958 0.8392 0.055 Uiso 0.25 1 d R U P J 2
C48' C 0.5328(8) 0.6929(10) 0.7918(8) 0.0457(17) Uani 0.25 1 d D . P J 2
H48D H 0.5164 0.6685 0.8308 0.069 Uiso 0.25 1 d R U P J 2
H48E H 0.5362 0.6533 0.7568 0.069 Uiso 0.25 1 d R U P J 2
H48F H 0.4959 0.7326 0.7702 0.069 Uiso 0.25 1 d 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
Mn1 O13 1.900(2) 3_676 ?
Mn1 O13 1.907(2) . ?
Mn1 O9 1.978(2) . ?
Mn1 O12 1.994(2) 3_676 ?
Mn1 O8 2.330(2) . ?
Mn1 O7 2.349(2) 3_676 ?
Mn2 O10 2.132(3) . ?
Mn2 O11 2.149(2) . ?
Mn2 O8 2.156(2) 3_676 ?
Mn2 O13 2.162(2) . ?
Mn2 O7 2.185(2) 3_676 ?
Mn2 O14 2.468(6) . ?
Si1 O7 1.598(2) . ?
Si1 O1 1.639(3) . ?
Si1 O6 1.650(2) . ?
Si1 C1 1.873(5) . ?
Si1 C1A 1.900(5) . ?
Si2 O8 1.597(2) . ?
Si2 O1 1.637(3) . ?
Si2 O2 1.647(3) . ?
Si2 C7 1.866(3) . ?
Si3 O9 1.590(2) . ?
Si3 O3 1.641(2) . ?
Si3 O2 1.645(3) . ?
Si3 C13 1.868(4) . ?
Si4 O10 1.596(2) . ?
Si4 O4 1.636(2) . ?
Si4 O3 1.648(2) . ?
Si4 C19A 1.854(4) . ?
Si4 C19 1.901(4) . ?
Si5 O11 1.597(2) . ?
Si5 O4 1.635(2) . ?
Si5 O5 1.646(2) . ?
Si5 C25A 1.880(4) . ?
Si5 C25 1.893(4) . ?
Si6 O12 1.598(2) . ?
Si6 O5 1.636(2) . ?
Si6 O6 1.643(2) . ?
Si6 C31 1.864(3) . ?
Na1 O7 2.288(3) 3_676 ?
Na1 O16 2.292(5) . ?
Na1 O16' 2.322(16) . ?
Na1 O15 2.346(3) . ?
Na1 O9 2.349(3) . ?
Na1 O10 2.367(3) . ?
Na2 O17 2.184(10) . ?
Na2 O8 2.285(2) 3_676 ?
Na2 O18 2.330(3) . ?
Na2 O12 2.346(3) . ?
Na2 O17' 2.391(9) . ?
Na2 O11 2.416(3) . ?
Na3 O19 2.265(5) . ?
Na3 O19' 2.295(16) . ?
Na3 O3 2.456(3) . ?
Na3 O6 2.496(3) . ?
Na3 O5 2.571(3) . ?
Na3 O2 2.631(3) . ?
Na3 O4 2.872(3) . ?
Na3 O1 2.928(3) . ?
C1 C6 1.395(3) . ?
C1 C2 1.397(3) . ?
C2 C3 1.395(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C1A C2A 1.395(3) . ?
C1A C6A 1.396(3) . ?
C2A C3A 1.396(3) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.395(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.395(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.395(3) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7 C8 1.387(5) . ?
C7 C12 1.389(6) . ?
C8 C9 1.399(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.366(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.394(6) . ?
C13 C18 1.400(6) . ?
C14 C15 1.393(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.395(3) . ?
C19 C20 1.399(3) . ?
C20 C21 1.394(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C19A C24A 1.397(3) . ?
C19A C20A 1.397(3) . ?
C20A C21A 1.394(3) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.397(3) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.394(3) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.396(3) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
C25 C30 1.396(3) . ?
C25 C26 1.397(3) . ?
C26 C27 1.394(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.395(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.396(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C25A C26A 1.396(3) . ?
C25A C30A 1.398(3) . ?
C26A C27A 1.395(2) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.396(3) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.393(3) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.395(2) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C31 C36 1.391(5) . ?
C31 C32 1.405(5) . ?
C32 C33 1.394(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.377(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.395(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O14 C37 1.430(3) . ?
O14 H14A 0.9000 . ?
C37 C38 1.522(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O14' C37' 1.431(3) . ?
O14' H14B 0.8999 . ?
C37' C38' 1.521(3) . ?
C37' H37C 0.9900 . ?
C37' H37D 0.9900 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
O15 C39 1.435(3) . ?
O15 H15O 0.9000 . ?
C39 C40 1.527(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O16 C41 1.431(3) . ?
O16 H16A 0.9002 . ?
C41 C42 1.526(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O16' C41' 1.430(3) . ?
O16' H16B 0.8999 . ?
C41' C42' 1.526(3) . ?
C41' H41C 0.9900 . ?
C41' H41D 0.9900 . ?
C42' H42D 0.9800 . ?
C42' H42E 0.9800 . ?
C42' H42F 0.9800 . ?
O17 C43 1.431(3) . ?
O17 H17A 0.9000 . ?
C43 C44 1.527(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O17' C43' 1.430(3) . ?
O17' H17B 0.8999 . ?
C43' C44' 1.522(3) . ?
C43' H43C 0.9900 . ?
C43' H43D 0.9900 . ?
C44' H44D 0.9800 . ?
C44' H44E 0.9800 . ?
C44' H44F 0.9800 . ?
O18 C45 1.432(3) . ?
O18 H18O 0.9000 . ?
C45 C46 1.517(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
O19 C49 1.430(3) . ?
O19 H19A 0.9001 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O19' H19C 0.9001 . ?
O19' H19D 0.9000 . ?
O20 C47 1.433(3) . ?
O20 H20B 0.8500 . ?
C47 C48 1.525(3) . ?
C47 H47A 0.9899 . ?
C47 H47B 0.9901 . ?
C48 H48A 0.9801 . ?
C48 H48B 0.9799 . ?
C48 H48C 0.9801 . ?
O20' C47' 1.430(3) . ?
O20' H20C 0.9000 . ?
C47' C48' 1.523(3) . ?
C47' H47C 0.9901 . ?
C47' H47D 0.9900 . ?
C48' H48D 0.9801 . ?
C48' H48E 0.9799 . ?
C48' H48F 0.9799 . ?

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
O13 Mn1 O13 82.98(10) 3_676 . ?
O13 Mn1 O9 175.40(10) 3_676 . ?
O13 Mn1 O9 95.20(9) . . ?
O13 Mn1 O12 95.64(9) 3_676 3_676 ?
O13 Mn1 O12 175.34(10) . 3_676 ?
O9 Mn1 O12 86.50(9) . 3_676 ?
O13 Mn1 O8 87.18(9) 3_676 . ?
O13 Mn1 O8 95.95(9) . . ?
O9 Mn1 O8 88.81(9) . . ?
O12 Mn1 O8 88.41(9) 3_676 . ?
O13 Mn1 O7 96.04(9) 3_676 3_676 ?
O13 Mn1 O7 87.66(9) . 3_676 ?
O9 Mn1 O7 88.09(9) . 3_676 ?
O12 Mn1 O7 88.07(9) 3_676 3_676 ?
O8 Mn1 O7 175.45(8) . 3_676 ?
O10 Mn2 O11 92.85(9) . . ?
O10 Mn2 O8 174.14(9) . 3_676 ?
O11 Mn2 O8 89.15(9) . 3_676 ?
O10 Mn2 O13 99.42(9) . . ?
O11 Mn2 O13 101.16(9) . . ?
O8 Mn2 O13 85.58(8) 3_676 . ?
O10 Mn2 O7 88.49(9) . 3_676 ?
O11 Mn2 O7 172.38(9) . 3_676 ?
O8 Mn2 O7 88.81(8) 3_676 3_676 ?
O13 Mn2 O7 85.99(8) . 3_676 ?
O10 Mn2 O14 84.43(16) . . ?
O11 Mn2 O14 87.97(18) . . ?
O8 Mn2 O14 90.13(16) 3_676 . ?
O13 Mn2 O14 169.83(18) . . ?
O7 Mn2 O14 84.70(18) 3_676 . ?
O7 Si1 O1 113.67(12) . . ?
O7 Si1 O6 111.62(12) . . ?
O1 Si1 O6 103.77(13) . . ?
O7 Si1 C1 113.25(18) . . ?
O1 Si1 C1 103.7(3) . . ?
O6 Si1 C1 110.20(13) . . ?
O7 Si1 C1A 108.14(15) . . ?
O1 Si1 C1A 109.4(3) . . ?
O6 Si1 C1A 110.23(15) . . ?
O8 Si2 O1 112.44(13) . . ?
O8 Si2 O2 112.09(13) . . ?
O1 Si2 O2 104.32(13) . . ?
O8 Si2 C7 111.62(13) . . ?
O1 Si2 C7 107.50(14) . . ?
O2 Si2 C7 108.47(15) . . ?
O9 Si3 O3 113.03(13) . . ?
O9 Si3 O2 113.19(13) . . ?
O3 Si3 O2 103.79(13) . . ?
O9 Si3 C13 111.02(15) . . ?
O3 Si3 C13 106.71(14) . . ?
O2 Si3 C13 108.65(16) . . ?
O10 Si4 O4 112.15(13) . . ?
O10 Si4 O3 112.36(12) . . ?
O4 Si4 O3 103.33(13) . . ?
O10 Si4 C19A 111.71(13) . . ?
O4 Si4 C19A 108.59(13) . . ?
O3 Si4 C19A 108.3(2) . . ?
O10 Si4 C19 113.08(11) . . ?
O4 Si4 C19 105.41(18) . . ?
O3 Si4 C19 109.87(16) . . ?
O11 Si5 O4 112.76(13) . . ?
O11 Si5 O5 112.42(13) . . ?
O4 Si5 O5 103.42(13) . . ?
O11 Si5 C25A 110.73(13) . . ?
O4 Si5 C25A 107.97(14) . . ?
O5 Si5 C25A 109.2(2) . . ?
O11 Si5 C25 110.05(11) . . ?
O4 Si5 C25 107.44(18) . . ?
O5 Si5 C25 110.49(18) . . ?
O12 Si6 O5 113.59(13) . . ?
O12 Si6 O6 112.37(12) . . ?
O5 Si6 O6 104.24(13) . . ?
O12 Si6 C31 111.02(14) . . ?
O5 Si6 C31 106.76(13) . . ?
O6 Si6 C31 108.45(14) . . ?
O7 Na1 O16 132.0(3) 3_676 . ?
O7 Na1 O16' 132.9(8) 3_676 . ?
O7 Na1 O15 102.08(10) 3_676 . ?
O16 Na1 O15 107.9(2) . . ?
O16' Na1 O15 113.4(6) . . ?
O7 Na1 O9 81.26(9) 3_676 . ?
O16 Na1 O9 140.6(3) . . ?
O16' Na1 O9 134.2(8) . . ?
O15 Na1 O9 78.38(10) . . ?
O7 Na1 O10 80.61(9) 3_676 . ?
O16 Na1 O10 80.94(19) . . ?
O16' Na1 O10 74.1(5) . . ?
O15 Na1 O10 163.36(12) . . ?
O9 Na1 O10 85.89(9) . . ?
O17 Na2 O8 135.3(4) . 3_676 ?
O17 Na2 O18 105.4(4) . . ?
O8 Na2 O18 104.41(10) 3_676 . ?
O17 Na2 O12 133.2(5) . . ?
O8 Na2 O12 81.56(9) 3_676 . ?
O18 Na2 O12 85.40(10) . . ?
O8 Na2 O17' 151.6(4) 3_676 . ?
O18 Na2 O17' 95.3(3) . . ?
O12 Na2 O17' 120.8(5) . . ?
O17 Na2 O11 75.9(4) . . ?
O8 Na2 O11 79.94(9) 3_676 . ?
O18 Na2 O11 170.73(12) . . ?
O12 Na2 O11 87.18(9) . . ?
O17' Na2 O11 83.7(3) . . ?
O19 Na3 O3 99.42(19) . . ?
O19' Na3 O3 123.4(5) . . ?
O19 Na3 O6 113.10(19) . . ?
O19' Na3 O6 89.0(5) . . ?
O3 Na3 O6 147.40(11) . . ?
O19 Na3 O5 111.36(18) . . ?
O19' Na3 O5 101.6(5) . . ?
O3 Na3 O5 109.59(10) . . ?
O6 Na3 O5 61.39(8) . . ?
O19 Na3 O2 99.75(18) . . ?
O19' Na3 O2 108.0(5) . . ?
O3 Na3 O2 60.97(8) . . ?
O6 Na3 O2 109.07(9) . . ?
O5 Na3 O2 148.79(10) . . ?
O19 Na3 O4 99.88(17) . . ?
O19' Na3 O4 113.6(5) . . ?
O3 Na3 O4 57.19(8) . . ?
O6 Na3 O4 116.31(9) . . ?
O5 Na3 O4 56.14(8) . . ?
O2 Na3 O4 117.17(9) . . ?
O19 Na3 O1 104.61(17) . . ?
O19' Na3 O1 90.6(5) . . ?
O3 Na3 O1 114.40(9) . . ?
O6 Na3 O1 56.32(8) . . ?
O5 Na3 O1 116.07(9) . . ?
O2 Na3 O1 55.30(8) . . ?
O4 Na3 O1 155.27(9) . . ?
Si2 O1 Si1 133.84(16) . . ?
Si2 O1 Na3 92.20(12) . . ?
Si1 O1 Na3 89.94(10) . . ?
Si3 O2 Si2 134.23(16) . . ?
Si3 O2 Na3 92.25(11) . . ?
Si2 O2 Na3 103.25(13) . . ?
Si3 O3 Si4 137.49(16) . . ?
Si3 O3 Na3 98.89(12) . . ?
Si4 O3 Na3 106.52(12) . . ?
Si5 O4 Si4 136.33(15) . . ?
Si5 O4 Na3 93.28(11) . . ?
Si4 O4 Na3 90.74(10) . . ?
Si6 O5 Si5 140.32(16) . . ?
Si6 O5 Na3 94.13(11) . . ?
Si5 O5 Na3 104.63(12) . . ?
Si6 O6 Si1 134.52(15) . . ?
Si6 O6 Na3 96.77(11) . . ?
Si1 O6 Na3 106.19(11) . . ?
Si1 O7 Mn2 127.88(13) . 3_676 ?
Si1 O7 Na1 124.92(13) . 3_676 ?
Mn2 O7 Na1 95.68(9) 3_676 3_676 ?
Si1 O7 Mn1 119.76(12) . 3_676 ?
Mn2 O7 Mn1 86.53(8) 3_676 3_676 ?
Na1 O7 Mn1 90.97(9) 3_676 3_676 ?
Si2 O8 Mn2 129.10(13) . 3_676 ?
Si2 O8 Na2 121.00(12) . 3_676 ?
Mn2 O8 Na2 96.94(9) 3_676 3_676 ?
Si2 O8 Mn1 121.11(12) . . ?
Mn2 O8 Mn1 87.46(8) 3_676 . ?
Na2 O8 Mn1 91.08(9) 3_676 . ?
Si3 O9 Mn1 126.21(13) . . ?
Si3 O9 Na1 118.38(12) . . ?
Mn1 O9 Na1 99.33(10) . . ?
Si4 O10 Mn2 118.96(13) . . ?
Si4 O10 Na1 121.03(13) . . ?
Mn2 O10 Na1 94.82(9) . . ?
Si5 O11 Mn2 118.12(13) . . ?
Si5 O11 Na2 120.06(13) . . ?
Mn2 O11 Na2 93.32(9) . . ?
Si6 O12 Mn1 125.30(13) . 3_676 ?
Si6 O12 Na2 118.51(12) . . ?
Mn1 O12 Na2 98.43(10) 3_676 . ?
C6 C1 C2 119.8(2) . . ?
C6 C1 Si1 120.9(4) . . ?
C2 C1 Si1 119.3(4) . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 119.9(2) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 120.2(2) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C2A C1A C6A 119.8(2) . . ?
C2A C1A Si1 122.9(4) . . ?
C6A C1A Si1 117.3(4) . . ?
C1A C2A C3A 120.2(2) . . ?
C1A C2A H2A 119.9 . . ?
C3A C2A H2A 119.9 . . ?
C4A C3A C2A 119.9(2) . . ?
C4A C3A H3A 120.1 . . ?
C2A C3A H3A 120.1 . . ?
C3A C4A C5A 120.0(2) . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A C6A 120.0(2) . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A C1A 120.1(2) . . ?
C5A C6A H6A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C8 C7 C12 116.9(3) . . ?
C8 C7 Si2 122.1(3) . . ?
C12 C7 Si2 120.8(3) . . ?
C7 C8 C9 121.7(4) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 119.5(4) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C12 120.3(5) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 121.5(4) . . ?
C7 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C14 C13 C18 117.8(4) . . ?
C14 C13 Si3 120.5(3) . . ?
C18 C13 Si3 121.7(3) . . ?
C15 C14 C13 120.7(5) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 120.6(5) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.9(5) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 120.1(5) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 121.0(5) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C24 C19 C20 119.5(2) . . ?
C24 C19 Si4 123.8(3) . . ?
C20 C19 Si4 116.7(3) . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.1(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.1(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 120.3(2) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24A C19A C20A 119.7(2) . . ?
C24A C19A Si4 122.9(3) . . ?
C20A C19A Si4 117.4(3) . . ?
C21A C20A C19A 120.3(2) . . ?
C21A C20A H20A 119.9 . . ?
C19A C20A H20A 119.9 . . ?
C20A C21A C22A 120.0(2) . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C23A C22A C21A 119.9(2) . . ?
C23A C22A H22A 120.1 . . ?
C21A C22A H22A 120.1 . . ?
C22A C23A C24A 120.2(2) . . ?
C22A C23A H23A 119.9 . . ?
C24A C23A H23A 119.9 . . ?
C23A C24A C19A 120.0(2) . . ?
C23A C24A H24A 120.0 . . ?
C19A C24A H24A 120.0 . . ?
C30 C25 C26 119.5(2) . . ?
C30 C25 Si5 120.2(4) . . ?
C26 C25 Si5 120.3(3) . . ?
C27 C26 C25 120.3(2) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.1(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 119.8(2) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 120.1(2) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C25 120.3(2) . . ?
C29 C30 H30 119.9 . . ?
C25 C30 H30 119.9 . . ?
C26A C25A C30A 119.7(2) . . ?
C26A C25A Si5 123.1(4) . . ?
C30A C25A Si5 117.2(4) . . ?
C27A C26A C25A 120.2(2) . . ?
C27A C26A H26A 119.9 . . ?
C25A C26A H26A 119.9 . . ?
C26A C27A C28A 120.0(2) . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C29A C28A C27A 119.9(2) . . ?
C29A C28A H28A 120.1 . . ?
C27A C28A H28A 120.1 . . ?
C28A C29A C30A 120.1(2) . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C29A C30A C25A 120.2(2) . . ?
C29A C30A H30A 119.9 . . ?
C25A C30A H30A 119.9 . . ?
C36 C31 C32 117.5(3) . . ?
C36 C31 Si6 120.5(3) . . ?
C32 C31 Si6 121.9(3) . . ?
C33 C32 C31 121.2(4) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 119.7(4) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 120.1(4) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.1(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 121.3(4) . . ?
C31 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
Mn1 O13 Mn1 97.02(10) 3_676 . ?
Mn1 O13 Mn2 99.43(10) 3_676 . ?
Mn1 O13 Mn2 99.49(10) . . ?
C37 O14 Mn2 124.3(4) . . ?
C37 O14 H14A 109.5 . . ?
Mn2 O14 H14A 85.5 . . ?
O14 C37 C38 112.6(3) . . ?
O14 C37 H37A 109.1 . . ?
C38 C37 H37A 109.1 . . ?
O14 C37 H37B 109.1 . . ?
C38 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37' O14' H14B 117.0 . . ?
O14' C37' C38' 112.1(3) . . ?
O14' C37' H37C 109.2 . . ?
C38' C37' H37C 109.2 . . ?
O14' C37' H37D 109.2 . . ?
C38' C37' H37D 109.2 . . ?
H37C C37' H37D 107.9 . . ?
C37' C38' H38D 109.5 . . ?
C37' C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C37' C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C39 O15 Na1 142.4(2) . . ?
C39 O15 H15O 109.3 . . ?
Na1 O15 H15O 102.8 . . ?
O15 C39 C40 110.3(2) . . ?
O15 C39 H39A 109.6 . . ?
C40 C39 H39A 109.6 . . ?
O15 C39 H39B 109.6 . . ?
C40 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 O16 Na1 156.1(6) . . ?
C41 O16 H16A 110.0 . . ?
Na1 O16 H16A 93.8 . . ?
O16 C41 C42 111.5(3) . . ?
O16 C41 H41A 109.3 . . ?
C42 C41 H41A 109.3 . . ?
O16 C41 H41B 109.3 . . ?
C42 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41' O16' Na1 168(2) . . ?
C41' O16' H16B 100.7 . . ?
Na1 O16' H16B 78.1 . . ?
O16' C41' C42' 111.7(3) . . ?
O16' C41' H41C 109.3 . . ?
C42' C41' H41C 109.3 . . ?
O16' C41' H41D 109.2 . . ?
C42' C41' H41D 109.3 . . ?
H41C C41' H41D 107.9 . . ?
C41' C42' H42D 109.5 . . ?
C41' C42' H42E 109.5 . . ?
H42D C42' H42E 109.5 . . ?
C41' C42' H42F 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
C43 O17 Na2 162.0(10) . . ?
C43 O17 H17A 109.3 . . ?
Na2 O17 H17A 86.5 . . ?
O17 C43 C44 111.5(3) . . ?
O17 C43 H43A 109.3 . . ?
C44 C43 H43A 109.3 . . ?
O17 C43 H43B 109.3 . . ?
C44 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43' O17' Na2 137.6(8) . . ?
C43' O17' H17B 108.3 . . ?
Na2 O17' H17B 98.2 . . ?
O17' C43' C44' 112.1(3) . . ?
O17' C43' H43C 109.2 . . ?
C44' C43' H43C 109.3 . . ?
O17' C43' H43D 109.2 . . ?
C44' C43' H43D 109.1 . . ?
H43C C43' H43D 107.9 . . ?
C43' C44' H44D 109.5 . . ?
C43' C44' H44E 109.5 . . ?
H44D C44' H44E 109.5 . . ?
C43' C44' H44F 109.4 . . ?
H44D C44' H44F 109.5 . . ?
H44E C44' H44F 109.5 . . ?
C45 O18 Na2 137.5(3) . . ?
C45 O18 H18O 109.2 . . ?
Na2 O18 H18O 103.1 . . ?
O18 C45 C46 112.6(3) . . ?
O18 C45 H45A 109.1 . . ?
C46 C45 H45A 109.1 . . ?
O18 C45 H45B 109.1 . . ?
C46 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C49 O19 Na3 123.7(9) . . ?
C49 O19 H19A 103.9 . . ?
Na3 O19 H19A 106.1 . . ?
O19 C49 H49A 109.5 . . ?
O19 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O19 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Na3 O19' H19C 108.9 . . ?
Na3 O19' H19D 110.3 . . ?
H19C O19' H19D 109.5 . . ?
C47 O20 H20B 93.9 . . ?
O20 C47 C48 111.6(3) . . ?
O20 C47 H47A 105.4 . . ?
C48 C47 H47A 110.4 . . ?
O20 C47 H47B 118.7 . . ?
C48 C47 H47B 102.7 . . ?
H47A C47 H47B 107.9 . . ?
C47 C48 H48A 114.4 . . ?
C47 C48 H48B 110.9 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 102.9 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47' O20' H20C 109.1 . . ?
O20' C47' C48' 112.0(3) . . ?
O20' C47' H47C 112.5 . . ?
C48' C47' H47C 110.0 . . ?
O20' C47' H47D 108.9 . . ?
C48' C47' H47D 105.1 . . ?
H47C C47' H47D 107.9 . . ?
C47' C48' H48D 112.8 . . ?
C47' C48' H48E 110.2 . . ?
H48D C48' H48E 109.5 . . ?
C47' C48' H48F 105.4 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O8 Si2 O1 Si1 10.8(3) . . . . ?
O2 Si2 O1 Si1 -110.9(2) . . . . ?
C7 Si2 O1 Si1 134.1(2) . . . . ?
O8 Si2 O1 Na3 102.83(12) . . . . ?
O2 Si2 O1 Na3 -18.87(12) . . . . ?
C7 Si2 O1 Na3 -133.92(12) . . . . ?
O7 Si1 O1 Si2 -12.6(3) . . . . ?
O6 Si1 O1 Si2 108.9(2) . . . . ?
C1 Si1 O1 Si2 -136.0(2) . . . . ?
C1A Si1 O1 Si2 -133.5(2) . . . . ?
O7 Si1 O1 Na3 -105.56(11) . . . . ?
O6 Si1 O1 Na3 15.87(12) . . . . ?
C1 Si1 O1 Na3 131.05(9) . . . . ?
C1A Si1 O1 Na3 133.48(9) . . . . ?
O9 Si3 O2 Si2 -5.5(3) . . . . ?
O3 Si3 O2 Si2 -128.4(2) . . . . ?
C13 Si3 O2 Si2 118.3(2) . . . . ?
O9 Si3 O2 Na3 105.53(12) . . . . ?
O3 Si3 O2 Na3 -17.38(13) . . . . ?
C13 Si3 O2 Na3 -130.66(13) . . . . ?
O8 Si2 O2 Si3 6.3(3) . . . . ?
O1 Si2 O2 Si3 128.3(2) . . . . ?
C7 Si2 O2 Si3 -117.4(2) . . . . ?
O8 Si2 O2 Na3 -100.24(13) . . . . ?
O1 Si2 O2 Na3 21.69(14) . . . . ?
C7 Si2 O2 Na3 136.05(13) . . . . ?
O9 Si3 O3 Si4 22.5(3) . . . . ?
O2 Si3 O3 Si4 145.5(2) . . . . ?
C13 Si3 O3 Si4 -99.8(3) . . . . ?
O9 Si3 O3 Na3 -104.13(13) . . . . ?
O2 Si3 O3 Na3 18.89(14) . . . . ?
C13 Si3 O3 Na3 133.57(16) . . . . ?
O10 Si4 O3 Si3 -18.0(3) . . . . ?
O4 Si4 O3 Si3 -139.1(2) . . . . ?
C19A Si4 O3 Si3 105.9(2) . . . . ?
C19 Si4 O3 Si3 108.9(3) . . . . ?
O10 Si4 O3 Na3 106.22(14) . . . . ?
O4 Si4 O3 Na3 -14.88(14) . . . . ?
C19A Si4 O3 Na3 -129.93(10) . . . . ?
C19 Si4 O3 Na3 -126.96(16) . . . . ?
O11 Si5 O4 Si4 13.7(3) . . . . ?
O5 Si5 O4 Si4 -108.0(2) . . . . ?
C25A Si5 O4 Si4 136.4(3) . . . . ?
C25 Si5 O4 Si4 135.2(2) . . . . ?
O11 Si5 O4 Na3 108.26(12) . . . . ?
O5 Si5 O4 Na3 -13.43(12) . . . . ?
C25A Si5 O4 Na3 -129.09(18) . . . . ?
C25 Si5 O4 Na3 -130.31(13) . . . . ?
O10 Si4 O4 Si5 -13.6(3) . . . . ?
O3 Si4 O4 Si5 107.7(2) . . . . ?
C19A Si4 O4 Si5 -137.5(2) . . . . ?
C19 Si4 O4 Si5 -137.0(2) . . . . ?
O10 Si4 O4 Na3 -109.08(12) . . . . ?
O3 Si4 O4 Na3 12.15(12) . . . . ?
C19A Si4 O4 Na3 126.98(17) . . . . ?
C19 Si4 O4 Na3 127.47(11) . . . . ?
O12 Si6 O5 Si5 -12.7(3) . . . . ?
O6 Si6 O5 Si5 -135.3(2) . . . . ?
C31 Si6 O5 Si5 110.0(3) . . . . ?
O12 Si6 O5 Na3 106.20(12) . . . . ?
O6 Si6 O5 Na3 -16.43(12) . . . . ?
C31 Si6 O5 Na3 -131.10(13) . . . . ?
O11 Si5 O5 Si6 9.2(3) . . . . ?
O4 Si5 O5 Si6 131.1(2) . . . . ?
C25A Si5 O5 Si6 -114.2(2) . . . . ?
C25 Si5 O5 Si6 -114.2(2) . . . . ?
O11 Si5 O5 Na3 -106.38(13) . . . . ?
O4 Si5 O5 Na3 15.53(13) . . . . ?
C25A Si5 O5 Na3 130.30(10) . . . . ?
C25 Si5 O5 Na3 130.24(14) . . . . ?
O12 Si6 O6 Si1 14.3(3) . . . . ?
O5 Si6 O6 Si1 137.7(2) . . . . ?
C31 Si6 O6 Si1 -108.8(2) . . . . ?
O12 Si6 O6 Na3 -106.40(12) . . . . ?
O5 Si6 O6 Na3 17.02(13) . . . . ?
C31 Si6 O6 Na3 130.49(13) . . . . ?
O7 Si1 O6 Si6 -13.9(3) . . . . ?
O1 Si1 O6 Si6 -136.7(2) . . . . ?
C1 Si1 O6 Si6 112.8(3) . . . . ?
C1A Si1 O6 Si6 106.3(3) . . . . ?
O7 Si1 O6 Na3 103.29(13) . . . . ?
O1 Si1 O6 Na3 -19.52(14) . . . . ?
C1 Si1 O6 Na3 -130.0(3) . . . . ?
C1A Si1 O6 Na3 -136.5(2) . . . . ?
O1 Si1 O7 Mn2 -19.1(2) . . . 3_676 ?
O6 Si1 O7 Mn2 -136.01(15) . . . 3_676 ?
C1 Si1 O7 Mn2 98.9(3) . . . 3_676 ?
C1A Si1 O7 Mn2 102.6(3) . . . 3_676 ?
O1 Si1 O7 Na1 -153.15(14) . . . 3_676 ?
O6 Si1 O7 Na1 89.90(17) . . . 3_676 ?
C1 Si1 O7 Na1 -35.2(3) . . . 3_676 ?
C1A Si1 O7 Na1 -31.5(3) . . . 3_676 ?
O1 Si1 O7 Mn1 91.83(16) . . . 3_676 ?
O6 Si1 O7 Mn1 -25.13(17) . . . 3_676 ?
C1 Si1 O7 Mn1 -150.2(2) . . . 3_676 ?
C1A Si1 O7 Mn1 -146.5(2) . . . 3_676 ?
O1 Si2 O8 Mn2 23.5(2) . . . 3_676 ?
O2 Si2 O8 Mn2 140.71(15) . . . 3_676 ?
C7 Si2 O8 Mn2 -97.37(19) . . . 3_676 ?
O1 Si2 O8 Na2 155.61(14) . . . 3_676 ?
O2 Si2 O8 Na2 -87.22(16) . . . 3_676 ?
C7 Si2 O8 Na2 34.7(2) . . . 3_676 ?
O1 Si2 O8 Mn1 -91.54(16) . . . . ?
O2 Si2 O8 Mn1 25.62(18) . . . . ?
C7 Si2 O8 Mn1 147.54(15) . . . . ?
O3 Si3 O9 Mn1 81.86(19) . . . . ?
O2 Si3 O9 Mn1 -35.8(2) . . . . ?
C13 Si3 O9 Mn1 -158.28(17) . . . . ?
O3 Si3 O9 Na1 -46.74(17) . . . . ?
O2 Si3 O9 Na1 -164.37(13) . . . . ?
C13 Si3 O9 Na1 73.12(18) . . . . ?
O4 Si4 O10 Mn2 38.48(18) . . . . ?
O3 Si4 O10 Mn2 -77.40(17) . . . . ?
C19A Si4 O10 Mn2 160.66(19) . . . . ?
C19 Si4 O10 Mn2 157.5(2) . . . . ?
O4 Si4 O10 Na1 154.90(13) . . . . ?
O3 Si4 O10 Na1 39.01(19) . . . . ?
C19A Si4 O10 Na1 -82.9(2) . . . . ?
C19 Si4 O10 Na1 -86.1(2) . . . . ?
O4 Si5 O11 Mn2 -38.15(18) . . . . ?
O5 Si5 O11 Mn2 78.29(17) . . . . ?
C25A Si5 O11 Mn2 -159.2(2) . . . . ?
C25 Si5 O11 Mn2 -158.1(2) . . . . ?
O4 Si5 O11 Na2 -150.79(13) . . . . ?
O5 Si5 O11 Na2 -34.35(17) . . . . ?
C25A Si5 O11 Na2 88.1(2) . . . . ?
C25 Si5 O11 Na2 89.3(2) . . . . ?
O5 Si6 O12 Mn1 -84.61(18) . . . 3_676 ?
O6 Si6 O12 Mn1 33.4(2) . . . 3_676 ?
C31 Si6 O12 Mn1 155.06(16) . . . 3_676 ?
O5 Si6 O12 Na2 41.48(17) . . . . ?
O6 Si6 O12 Na2 159.50(13) . . . . ?
C31 Si6 O12 Na2 -78.85(17) . . . . ?
O7 Si1 C1 C6 52.3(3) . . . . ?
O1 Si1 C1 C6 176.0(3) . . . . ?
O6 Si1 C1 C6 -73.5(3) . . . . ?
C1A Si1 C1 C6 17.9(18) . . . . ?
O7 Si1 C1 C2 -127.8(3) . . . . ?
O1 Si1 C1 C2 -4.1(3) . . . . ?
O6 Si1 C1 C2 106.4(3) . . . . ?
O7 Si1 C1A C2A -117.9(3) . . . . ?
O1 Si1 C1A C2A 6.3(3) . . . . ?
O6 Si1 C1A C2A 119.8(3) . . . . ?
C1 Si1 C1A C2A 29.0(18) . . . . ?
O7 Si1 C1A C6A 62.2(3) . . . . ?
O1 Si1 C1A C6A -173.6(3) . . . . ?
O6 Si1 C1A C6A -60.1(3) . . . . ?
O8 Si2 C7 C8 -91.1(3) . . . . ?
O1 Si2 C7 C8 145.1(3) . . . . ?
O2 Si2 C7 C8 32.9(3) . . . . ?
O8 Si2 C7 C12 84.3(4) . . . . ?
O1 Si2 C7 C12 -39.5(4) . . . . ?
O2 Si2 C7 C12 -151.7(4) . . . . ?
C12 C7 C8 C9 -1.8(6) . . . . ?
Si2 C7 C8 C9 173.7(3) . . . . ?
C7 C8 C9 C10 0.9(6) . . . . ?
C8 C9 C10 C11 0.8(8) . . . . ?
C9 C10 C11 C12 -1.5(10) . . . . ?
C8 C7 C12 C11 1.1(8) . . . . ?
Si2 C7 C12 C11 -174.5(5) . . . . ?
C10 C11 C12 C7 0.5(10) . . . . ?
O9 Si3 C13 C14 -29.2(4) . . . . ?
O3 Si3 C13 C14 94.4(3) . . . . ?
O2 Si3 C13 C14 -154.3(3) . . . . ?
O9 Si3 C13 C18 154.9(3) . . . . ?
O3 Si3 C13 C18 -81.6(3) . . . . ?
O2 Si3 C13 C18 29.8(3) . . . . ?
C18 C13 C14 C15 0.4(6) . . . . ?
Si3 C13 C14 C15 -175.7(4) . . . . ?
C13 C14 C15 C16 0.4(7) . . . . ?
C14 C15 C16 C17 -1.1(8) . . . . ?
C15 C16 C17 C18 1.1(8) . . . . ?
C16 C17 C18 C13 -0.3(7) . . . . ?
C14 C13 C18 C17 -0.4(6) . . . . ?
Si3 C13 C18 C17 175.6(3) . . . . ?
O10 Si4 C19A C24A 117.0(2) . . . . ?
O4 Si4 C19A C24A -118.8(2) . . . . ?
O3 Si4 C19A C24A -7.2(2) . . . . ?
C19 Si4 C19A C24A -127(3) . . . . ?
O10 Si4 C19A C20A -63.0(2) . . . . ?
O4 Si4 C19A C20A 61.2(2) . . . . ?
O3 Si4 C19A C20A 172.8(2) . . . . ?
O11 Si5 C25 C30 89.6(3) . . . . ?
O4 Si5 C25 C30 -33.6(3) . . . . ?
O5 Si5 C25 C30 -145.7(3) . . . . ?
C25A Si5 C25 C30 -148(6) . . . . ?
O11 Si5 C25 C26 -90.5(3) . . . . ?
O4 Si5 C25 C26 146.4(2) . . . . ?
O5 Si5 C25 C26 34.3(2) . . . . ?
O11 Si5 C25A C26A -114.1(3) . . . . ?
O4 Si5 C25A C26A 122.0(2) . . . . ?
O5 Si5 C25A C26A 10.2(2) . . . . ?
O11 Si5 C25A C30A 65.9(3) . . . . ?
O4 Si5 C25A C30A -58.0(2) . . . . ?
O5 Si5 C25A C30A -169.7(2) . . . . ?
O12 Si6 C31 C36 46.8(3) . . . . ?
O5 Si6 C31 C36 -77.5(3) . . . . ?
O6 Si6 C31 C36 170.7(3) . . . . ?
O12 Si6 C31 C32 -135.0(3) . . . . ?
O5 Si6 C31 C32 100.7(3) . . . . ?
O6 Si6 C31 C32 -11.1(3) . . . . ?
C36 C31 C32 C33 -0.2(6) . . . . ?
Si6 C31 C32 C33 -178.5(3) . . . . ?
C31 C32 C33 C34 1.0(6) . . . . ?
C32 C33 C34 C35 -1.3(7) . . . . ?
C33 C34 C35 C36 0.8(7) . . . . ?
C32 C31 C36 C35 -0.3(6) . . . . ?
Si6 C31 C36 C35 178.0(3) . . . . ?
C34 C35 C36 C31 0.0(7) . . . . ?
Mn2 O14 C37 C38 174.4(6) . . . . ?
Na1 O15 C39 C40 -31.2(7) . . . . ?
Na1 O16 C41 C42 -139.3(12) . . . . ?
Na2 O17' C43' C44' -168.9(14) . . . . ?
Na2 O18 C45 C46 121.4(4) . . . . ?
C49 O20 C47 C48 162.5(19) 2_646 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O14 H14A O11 0.90 2.64 3.215(7) 122.8 .
O14 H14A O20 0.90 2.40 3.298(15) 172.5 .
O14' H14B O10 0.90 1.76 2.647(6) 170.3 .
O15 H15O O12 0.90 2.16 2.995(3) 153.7 3_676
O16' H16B O14' 0.90 1.94 2.79(3) 155.0 .
O17 H17A O20 0.90 1.65 2.464(19) 149.3 .
O18 H18O O9 0.90 2.40 3.185(3) 145.3 3_676
O20 H20B O14 0.85 2.47 3.298(15) 163.7 .
O20' H20C O11 0.90 1.91 2.723(13) 149.3 .

_refine_diff_density_max         2.080
_refine_diff_density_min         -1.475
_refine_diff_density_rms         0.123

_shelxl_version_number           2013-4

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

data_5
_database_code_depnum_ccdc_archive 'CCDC 2168295'
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2022-04-23 deposited with the CCDC.	2022-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C90 H80 Cl Mn5 N6 O23 Si10'
_chemical_formula_sum            'C90 H80 Cl Mn5 N6 O23 Si10'
_chemical_formula_weight         2204.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0070 0.0030 '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'
N N 0.0130 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0220 0.0120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.1360 0.1325 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.2290 0.2910 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3450 1.2723 '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                   19.940(4)
_cell_length_b                   18.944(4)
_cell_length_c                   32.358(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.70(3)
_cell_angle_gamma                90
_cell_volume                     11924(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    600
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      32.0

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_F_000             4512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.619
_shelx_estimated_absorpt_T_min   0.791
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_process_details   'Scala (Evans, 2006)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.96600
_diffrn_radiation_type           synchrotron
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61326
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.251
_diffrn_reflns_theta_max         30.409
_diffrn_reflns_theta_full        35.422
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.639
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.639
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.639
_reflns_number_total             13769
_reflns_number_gt                8556
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Marccd (Doyle, 2011)'
_computing_cell_refinement       'iMosflm (Battye et al., 2011)'
_computing_data_reduction        iMosflm
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  SHELXTL

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.06P)²+66P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00106(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         13769
_refine_ls_number_parameters     1131
_refine_ls_number_restraints     228
_refine_ls_R_factor_all          0.1405
_refine_ls_R_factor_gt           0.0932
_refine_ls_wR_factor_ref         0.2253
_refine_ls_wR_factor_gt          0.1975
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.44791(8) 0.49017(9) 0.19259(5) 0.0794(5) Uani 1 1 d . . . . .
Mn2 Mn 0.56177(9) 0.36581(9) 0.21430(6) 0.0855(5) Uani 1 1 d . . . . .
Mn3 Mn 0.57231(8) 0.37773(9) 0.31372(5) 0.0774(5) Uani 1 1 d . . . . .
Mn4 Mn 0.49756(8) 0.46544(8) 0.36938(5) 0.0729(5) Uani 1 1 d . . . . .
Mn5 Mn 0.42837(7) 0.52740(8) 0.28195(5) 0.0693(5) Uani 1 1 d . . . . .
Cl1 Cl 0.40077(17) 0.54506(18) 0.12732(11) 0.1060(10) Uani 1 1 d . . . . .
Si1 Si 0.52350(14) 0.64017(16) 0.24444(9) 0.0715(8) Uani 1 1 d . . . . .
Si2 Si 0.61303(15) 0.53935(17) 0.20720(11) 0.0822(9) Uani 1 1 d . . . . .
Si3 Si 0.69483(14) 0.46690(17) 0.28548(11) 0.0792(9) Uani 1 1 d . . . . .
Si4 Si 0.65652(14) 0.51844(16) 0.36666(10) 0.0733(8) Uani 1 1 d . . . . .
Si5 Si 0.54746(14) 0.62701(15) 0.33950(9) 0.0698(8) Uani 1 1 d . . . . .
Si6 Si 0.30817(14) 0.42952(16) 0.22339(10) 0.0754(8) Uani 1 1 d . . . . .
Si7 Si 0.39096(16) 0.32593(17) 0.18256(11) 0.0832(9) Uani 1 1 d . . . . .
Si8 Si 0.47439(16) 0.24789(17) 0.25920(11) 0.0811(9) Uani 1 1 d . . . . .
Si9 Si 0.44342(15) 0.29873(16) 0.34182(10) 0.0776(9) Uani 1 1 d . . . . .
Si10 Si 0.33599(14) 0.41123(16) 0.31784(10) 0.0756(8) Uani 1 1 d . . . . .
O1 O 0.5820(3) 0.6166(3) 0.2192(2) 0.0742(19) Uani 1 1 d . . . . .
O2 O 0.6812(3) 0.5172(3) 0.2437(2) 0.0766(19) Uani 1 1 d . . . . .
O3 O 0.6935(3) 0.5163(3) 0.3264(2) 0.0718(18) Uani 1 1 d . . . . .
O4 O 0.6209(3) 0.5966(3) 0.3671(2) 0.0687(17) Uani 1 1 d . . . . .
O5 O 0.5597(3) 0.6556(3) 0.29392(18) 0.0652(17) Uani 1 1 d . . . . .
O6 O 0.3222(3) 0.3661(4) 0.1929(2) 0.0769(19) Uani 1 1 d . . . . .
O7 O 0.4132(3) 0.2617(4) 0.2172(2) 0.085(2) Uani 1 1 d . . . . .
O8 O 0.4396(3) 0.2494(3) 0.3003(2) 0.0733(18) Uani 1 1 d . . . . .
O9 O 0.3688(3) 0.3380(4) 0.3390(2) 0.0801(19) Uani 1 1 d . . . . .
O10 O 0.2984(3) 0.3972(3) 0.26839(19) 0.0731(18) Uani 1 1 d . . . . .
O11 O 0.4670(3) 0.5764(3) 0.24139(19) 0.0698(17) Uani 1 1 d . . . . .
O12 O 0.5544(3) 0.4791(4) 0.2041(2) 0.080(2) Uani 1 1 d . . . . .
O13 O 0.6368(3) 0.4038(4) 0.2801(2) 0.081(2) Uani 1 1 d . . . . .
O14 O 0.6004(3) 0.4565(3) 0.3634(2) 0.0749(19) Uani 1 1 d . . . . .
O15 O 0.4889(3) 0.5664(3) 0.3320(2) 0.0660(17) Uani 1 1 d . . . . .
O16 O 0.3742(3) 0.4842(3) 0.2313(2) 0.0701(18) Uani 1 1 d . . . . .
O17 O 0.4539(3) 0.3796(3) 0.1846(2) 0.079(2) Uani 1 1 d . . . . .
O18 O 0.5354(3) 0.3047(4) 0.2641(2) 0.083(2) Uani 1 1 d . . . . .
O19 O 0.5021(3) 0.3586(3) 0.3450(2) 0.0703(18) Uani 1 1 d . . . . .
O20 O 0.3970(3) 0.4691(3) 0.3211(2) 0.0662(17) Uani 1 1 d . . . . .
O21 O 0.5109(3) 0.4492(4) 0.2793(3) 0.099(2) Uani 1 1 d . . . . .
O22 O 0.6343(4) 0.3064(4) 0.3501(3) 0.102(3) Uani 1 1 d D . . . .
O23 O 0.3509(3) 0.6081(4) 0.2825(2) 0.0774(19) Uani 1 1 d D . . . .
N1 N 0.5890(4) 0.3589(5) 0.1492(3) 0.092(3) Uani 1 1 d D . . . .
N2 N 0.6459(5) 0.2802(5) 0.2146(3) 0.096(3) Uani 1 1 d D . . . .
N3 N 0.7377(6) 0.2533(6) 0.3732(4) 0.129(4) Uani 1 1 d D . . . .
N4 N 0.5235(5) 0.4122(5) 0.4331(3) 0.086(3) Uani 1 1 d D . . . .
N5 N 0.4297(4) 0.5120(5) 0.4100(3) 0.085(3) Uani 1 1 d D . . . .
N6 N 0.2775(4) 0.6878(4) 0.2437(3) 0.099(3) Uani 1 1 d D . . . .
C1 C 0.47581(19) 0.7212(3) 0.2237(2) 0.077(3) Uani 1 1 d D . . . .
C2 C 0.4709(4) 0.7772(4) 0.2509(2) 0.096(4) Uani 1 1 d D . . . .
H2 H 0.4921 0.7738 0.2802 0.116 Uiso 1 1 calc R U . . .
C3 C 0.4349(4) 0.8381(4) 0.2352(3) 0.109(4) Uani 1 1 d D . . . .
H3 H 0.4316 0.8762 0.2538 0.131 Uiso 1 1 calc R U . . .
C4 C 0.4038(3) 0.8431(4) 0.1923(3) 0.104(4) Uani 1 1 d D . . . .
H4 H 0.3793 0.8846 0.1816 0.124 Uiso 1 1 calc R U . . .
C5 C 0.4086(4) 0.7872(5) 0.1651(2) 0.112(4) Uani 1 1 d D . . . .
H5 H 0.3874 0.7906 0.1358 0.134 Uiso 1 1 calc R U . . .
C6 C 0.4447(4) 0.7262(4) 0.1808(2) 0.102(4) Uani 1 1 d D . . . .
H6 H 0.4480 0.6882 0.1622 0.122 Uiso 1 1 calc R U . . .
C7 C 0.6406(5) 0.5481(2) 0.1557(2) 0.134(2) Uani 1 1 d D . . . .
C8 C 0.5940(4) 0.5727(4) 0.1199(3) 0.134(2) Uani 1 1 d D . . . .
H8 H 0.5486 0.5849 0.1217 0.161 Uiso 1 1 calc R U . . .
C9 C 0.6142(5) 0.5793(5) 0.0815(3) 0.134(2) Uani 1 1 d D . . . .
H9 H 0.5825 0.5961 0.0571 0.161 Uiso 1 1 calc R U . . .
C10 C 0.6810(5) 0.5613(4) 0.0788(3) 0.134(2) Uani 1 1 d D . . . .
H10 H 0.6947 0.5659 0.0526 0.161 Uiso 1 1 calc R U . . .
C11 C 0.7275(4) 0.5368(5) 0.1145(3) 0.134(2) Uani 1 1 d D . . . .
H11 H 0.7730 0.5245 0.1127 0.161 Uiso 1 1 calc R U . . .
C12 C 0.7073(4) 0.5301(4) 0.1530(3) 0.134(2) Uani 1 1 d D . . . .
H12 H 0.7391 0.5134 0.1773 0.161 Uiso 1 1 calc R U . . .
C13 C 0.7811(3) 0.4240(2) 0.2943(2) 0.089(3) Uani 1 1 d D . . . .
C14 C 0.7965(3) 0.3786(4) 0.2637(2) 0.098(4) Uani 1 1 d D . . . .
H14 H 0.7631 0.3695 0.2384 0.118 Uiso 1 1 calc R U . . .
C15 C 0.8610(4) 0.3465(4) 0.2702(3) 0.120(4) Uani 1 1 d D . . . .
H15 H 0.8715 0.3156 0.2494 0.144 Uiso 1 1 calc R U . . .
C16 C 0.9100(3) 0.3599(4) 0.3074(3) 0.120(4) Uani 1 1 d D . . . .
H16 H 0.9539 0.3380 0.3118 0.144 Uiso 1 1 calc R U . . .
C17 C 0.8946(4) 0.4053(5) 0.3380(2) 0.114(4) Uani 1 1 d D . . . .
H17 H 0.9280 0.4144 0.3632 0.136 Uiso 1 1 calc R U . . .
C18 C 0.8301(4) 0.4374(4) 0.3314(2) 0.107(4) Uani 1 1 d D . . . .
H18 H 0.8197 0.4683 0.3522 0.128 Uiso 1 1 calc R U . . .
C19 C 0.7271(2) 0.5136(5) 0.41584(15) 0.076(3) Uani 1 1 d D . . . .
C20 C 0.7540(4) 0.5748(4) 0.4372(3) 0.096(4) Uani 1 1 d D . . . .
H20 H 0.7367 0.6197 0.4269 0.115 Uiso 1 1 calc R U . . .
C21 C 0.8063(4) 0.5703(5) 0.4736(3) 0.117(5) Uani 1 1 d D . . . .
H21 H 0.8246 0.6120 0.4881 0.141 Uiso 1 1 calc R U . . .
C22 C 0.8318(3) 0.5044(7) 0.48879(19) 0.117(5) Uani 1 1 d D . . . .
H22 H 0.8675 0.5012 0.5136 0.141 Uiso 1 1 calc R U . . .
C23 C 0.8049(4) 0.4431(5) 0.4675(3) 0.116(5) Uani 1 1 d D . . . .
H23 H 0.8223 0.3983 0.4778 0.140 Uiso 1 1 calc R U . . .
C24 C 0.7526(4) 0.4477(4) 0.4311(3) 0.100(4) Uani 1 1 d D . . . .
H24 H 0.7343 0.4059 0.4166 0.120 Uiso 1 1 calc R U . . .
C25 C 0.5229(3) 0.7034(2) 0.36988(15) 0.071(3) Uani 1 1 d D . . . .
C26 C 0.5707(3) 0.7387(4) 0.4010(2) 0.076(3) Uani 1 1 d D . . . .
H26 H 0.6175 0.7241 0.4073 0.092 Uiso 1 1 calc R U . . .
C27 C 0.5500(4) 0.7952(4) 0.4228(2) 0.094(4) Uani 1 1 d D . . . .
H27 H 0.5827 0.8192 0.4440 0.113 Uiso 1 1 calc R U . . .
C28 C 0.4814(5) 0.8167(3) 0.4135(2) 0.102(4) Uani 1 1 d D . . . .
H28 H 0.4673 0.8552 0.4284 0.122 Uiso 1 1 calc R U . . .
C29 C 0.4335(3) 0.7815(4) 0.3824(3) 0.102(4) Uani 1 1 d D . . . .
H29 H 0.3868 0.7960 0.3761 0.123 Uiso 1 1 calc R U . . .
C30 C 0.4543(3) 0.7249(4) 0.36062(19) 0.081(3) Uani 1 1 d D . . . .
H30 H 0.4217 0.7009 0.3395 0.097 Uiso 1 1 calc R U . . .
C31 C 0.2316(6) 0.4849(4) 0.2055(4) 0.115(3) Uani 0.5 1 d D . P A 1
C32 C 0.1793(8) 0.4806(8) 0.2278(4) 0.115(3) Uani 0.5 1 d D . P A 1
H32 H 0.1839 0.4497 0.2514 0.138 Uiso 0.5 1 calc R U P A 1
C33 C 0.1201(8) 0.5216(10) 0.2154(5) 0.115(3) Uani 0.5 1 d D . P A 1
H33 H 0.0845 0.5187 0.2306 0.138 Uiso 0.5 1 calc R U P A 1
C34 C 0.1133(7) 0.5669(7) 0.1807(5) 0.115(3) Uani 0.5 1 d D . P A 1
H34 H 0.0731 0.5948 0.1723 0.138 Uiso 0.5 1 calc R U P A 1
C35 C 0.1657(8) 0.5711(8) 0.1584(4) 0.115(3) Uani 0.5 1 d D . P A 1
H35 H 0.1610 0.6020 0.1348 0.138 Uiso 0.5 1 calc R U P A 1
C36 C 0.2248(7) 0.5301(8) 0.1708(4) 0.115(3) Uani 0.5 1 d D . P A 1
H36 H 0.2604 0.5331 0.1556 0.138 Uiso 0.5 1 calc R U P A 1
C31A C 0.2294(6) 0.4807(4) 0.1956(4) 0.115(3) Uani 0.5 1 d D . P A 2
C32A C 0.1743(9) 0.4903(8) 0.2152(4) 0.115(3) Uani 0.5 1 d D . P A 2
H32A H 0.1761 0.4711 0.2425 0.138 Uiso 0.5 1 calc R U P A 2
C33A C 0.1165(8) 0.5281(9) 0.1946(5) 0.115(3) Uani 0.5 1 d D . P A 2
H33A H 0.0790 0.5346 0.2079 0.138 Uiso 0.5 1 calc R U P A 2
C34A C 0.1138(7) 0.5562(7) 0.1544(5) 0.115(3) Uani 0.5 1 d D . P A 2
H34A H 0.0745 0.5819 0.1403 0.138 Uiso 0.5 1 calc R U P A 2
C35A C 0.1689(9) 0.5466(8) 0.1348(4) 0.115(3) Uani 0.5 1 d D . P A 2
H35A H 0.1671 0.5658 0.1075 0.138 Uiso 0.5 1 calc R U P A 2
C36A C 0.2267(7) 0.5089(8) 0.1555(5) 0.115(3) Uani 0.5 1 d D . P A 2
H36A H 0.2643 0.5023 0.1421 0.138 Uiso 0.5 1 calc R U P A 2
C37 C 0.3667(3) 0.2882(7) 0.1266(4) 0.113(3) Uani 0.5 1 d D . P B 1
C38 C 0.3762(6) 0.3287(6) 0.0923(5) 0.113(3) Uani 0.5 1 d D . P B 1
H38 H 0.3946 0.3750 0.0968 0.135 Uiso 0.5 1 calc R U P B 1
C39 C 0.3585(7) 0.3013(8) 0.0513(4) 0.113(3) Uani 0.5 1 d D . P B 1
H39 H 0.3650 0.3289 0.0280 0.135 Uiso 0.5 1 calc R U P B 1
C40 C 0.3314(6) 0.2333(8) 0.0446(4) 0.113(3) Uani 0.5 1 d D . P B 1
H40 H 0.3194 0.2146 0.0167 0.135 Uiso 0.5 1 calc R U P B 1
C41 C 0.3219(7) 0.1927(6) 0.0789(5) 0.113(3) Uani 0.5 1 d D . P B 1
H41 H 0.3035 0.1464 0.0743 0.135 Uiso 0.5 1 calc R U P B 1
C42 C 0.3396(6) 0.2202(7) 0.1199(4) 0.113(3) Uani 0.5 1 d D . P B 1
H42 H 0.3331 0.1925 0.1432 0.135 Uiso 0.5 1 calc R U P B 1
C37A C 0.3568(7) 0.2771(4) 0.1325(3) 0.113(3) Uani 0.5 1 d D . P B 2
C38A C 0.2880(6) 0.2845(6) 0.1118(4) 0.113(3) Uani 0.5 1 d D . P B 2
H38A H 0.2585 0.3146 0.1233 0.135 Uiso 0.5 1 calc R U P B 2
C39A C 0.2624(6) 0.2479(8) 0.0742(4) 0.113(3) Uani 0.5 1 d D . P B 2
H39A H 0.2155 0.2530 0.0601 0.135 Uiso 0.5 1 calc R U P B 2
C40A C 0.3056(8) 0.2038(6) 0.0573(3) 0.113(3) Uani 0.5 1 d D . P B 2
H40A H 0.2882 0.1789 0.0317 0.135 Uiso 0.5 1 calc R U P B 2
C41A C 0.3744(8) 0.1963(7) 0.0780(4) 0.113(3) Uani 0.5 1 d D . P B 2
H41A H 0.4038 0.1663 0.0665 0.135 Uiso 0.5 1 calc R U P B 2
C42A C 0.4000(6) 0.2329(7) 0.1155(4) 0.113(3) Uani 0.5 1 d D . P B 2
H42A H 0.4469 0.2278 0.1296 0.135 Uiso 0.5 1 calc R U P B 2
C43 C 0.5092(3) 0.1566(3) 0.2534(2) 0.086(3) Uani 1 1 d D . . . .
C44 C 0.4837(4) 0.1159(5) 0.2174(2) 0.146(6) Uani 1 1 d D . . . .
H44 H 0.4483 0.1340 0.1955 0.176 Uiso 1 1 calc R U . . .
C45 C 0.5102(5) 0.0485(4) 0.2138(3) 0.163(5) Uani 1 1 d D . . . .
H45 H 0.4928 0.0209 0.1893 0.195 Uiso 1 1 calc R U . . .
C46 C 0.5622(5) 0.0218(4) 0.2460(3) 0.163(5) Uani 1 1 d D . . . .
H46 H 0.5802 -0.0240 0.2435 0.195 Uiso 1 1 calc R U . . .
C47 C 0.5878(4) 0.0625(5) 0.2820(3) 0.130(5) Uani 1 1 d D . . . .
H47 H 0.6233 0.0444 0.3039 0.156 Uiso 1 1 calc R U . . .
C48 C 0.5613(4) 0.1298(4) 0.2856(2) 0.116(4) Uani 1 1 d D . . . .
H48 H 0.5787 0.1574 0.3102 0.139 Uiso 1 1 calc R U . . .
C49 C 0.4575(4) 0.2407(3) 0.38967(19) 0.088(3) Uani 1 1 d D . . . .
C50 C 0.5118(4) 0.1926(4) 0.3959(3) 0.129(5) Uani 1 1 d D . . . .
H50 H 0.5405 0.1900 0.3760 0.155 Uiso 1 1 calc R U . . .
C51 C 0.5241(5) 0.1483(4) 0.4312(3) 0.143(4) Uani 1 1 d D . . . .
H51 H 0.5611 0.1156 0.4354 0.172 Uiso 1 1 calc R U . . .
C52 C 0.4819(5) 0.1521(4) 0.4603(2) 0.143(4) Uani 1 1 d D . . . .
H52 H 0.4902 0.1219 0.4844 0.172 Uiso 1 1 calc R U . . .
C53 C 0.4276(5) 0.2001(5) 0.4542(3) 0.143(4) Uani 1 1 d D . . . .
H53 H 0.3990 0.2027 0.4740 0.172 Uiso 1 1 calc R U . . .
C54 C 0.4154(4) 0.2444(4) 0.4188(3) 0.112(4) Uani 1 1 d D . . . .
H54 H 0.3784 0.2771 0.4146 0.134 Uiso 1 1 calc R U . . .
C55 C 0.2695(2) 0.4399(3) 0.34720(18) 0.077(3) Uani 1 1 d D . . . .
C56 C 0.2588(3) 0.4024(3) 0.3823(2) 0.084(3) Uani 1 1 d D . . . .
H56 H 0.2854 0.3615 0.3917 0.101 Uiso 1 1 calc R U . . .
C57 C 0.2090(4) 0.4249(4) 0.4036(2) 0.089(3) Uani 1 1 d D . . . .
H57 H 0.2017 0.3993 0.4275 0.107 Uiso 1 1 calc R U . . .
C58 C 0.1699(3) 0.4849(4) 0.3899(3) 0.096(4) Uani 1 1 d D . . . .
H58 H 0.1359 0.5002 0.4044 0.116 Uiso 1 1 calc R U . . .
C59 C 0.1806(4) 0.5224(4) 0.3548(3) 0.104(4) Uani 1 1 d D . . . .
H59 H 0.1539 0.5633 0.3455 0.124 Uiso 1 1 calc R U . . .
C60 C 0.2304(4) 0.5000(4) 0.3335(2) 0.094(4) Uani 1 1 d D . . . .
H60 H 0.2377 0.5256 0.3096 0.113 Uiso 1 1 calc R U . . .
C61 C 0.5571(6) 0.3963(7) 0.1146(3) 0.112(4) Uani 1 1 d D . . . .
H61 H 0.5174 0.4230 0.1161 0.135 Uiso 1 1 calc R U . . .
C62 C 0.5802(7) 0.3972(7) 0.0770(4) 0.121(5) Uani 1 1 d D . . . .
H62 H 0.5567 0.4249 0.0538 0.145 Uiso 1 1 calc R U . . .
C63 C 0.6373(6) 0.3578(7) 0.0732(4) 0.116(4) Uani 1 1 d D . . . .
H63 H 0.6539 0.3589 0.0478 0.139 Uiso 1 1 calc R U . . .
C64 C 0.6697(6) 0.3167(7) 0.1074(4) 0.115(4) Uani 1 1 d D . . . .
C65 C 0.7258(6) 0.2731(7) 0.1070(4) 0.118(5) Uani 1 1 d D . . . .
H65 H 0.7446 0.2723 0.0825 0.142 Uiso 1 1 calc R U . . .
C66 C 0.7553(7) 0.2305(8) 0.1412(4) 0.121(5) Uani 1 1 d D . . . .
H66 H 0.7927 0.2007 0.1391 0.145 Uiso 1 1 calc R U . . .
C67 C 0.7312(6) 0.2308(6) 0.1785(3) 0.094(4) Uani 1 1 d D . . . .
C68 C 0.7563(6) 0.1875(6) 0.2131(4) 0.100(4) Uani 1 1 d D . . . .
H68 H 0.7938 0.1567 0.2128 0.120 Uiso 1 1 calc R U . . .
C69 C 0.7266(6) 0.1892(6) 0.2481(4) 0.113(4) Uani 1 1 d D . . . .
H69 H 0.7431 0.1599 0.2720 0.136 Uiso 1 1 calc R U . . .
C70 C 0.6719(6) 0.2352(6) 0.2468(4) 0.112(4) Uani 1 1 d D . . . .
H70 H 0.6509 0.2351 0.2704 0.134 Uiso 1 1 calc R U . . .
C71 C 0.6738(6) 0.2765(6) 0.1799(3) 0.092(4) Uani 1 1 d D . . . .
C72 C 0.6444(5) 0.3192(6) 0.1456(4) 0.095(4) Uani 1 1 d D . . . .
C73 C 0.6945(5) 0.2958(6) 0.3463(4) 0.113(4) Uani 1 1 d D . . . .
H73 H 0.7102 0.3183 0.3239 0.135 Uiso 1 1 calc R U . . .
C74 C 0.7156(9) 0.2231(9) 0.4100(5) 0.174(8) Uani 1 1 d D . . . .
H74A H 0.6721 0.2450 0.4126 0.261 Uiso 1 1 calc R U . . .
H74B H 0.7508 0.2323 0.4358 0.261 Uiso 1 1 calc R U . . .
H74C H 0.7091 0.1721 0.4061 0.261 Uiso 1 1 calc R U . . .
C75 C 0.8077(6) 0.2395(10) 0.3672(6) 0.179(8) Uani 1 1 d D . . . .
H75A H 0.8148 0.2648 0.3421 0.269 Uiso 1 1 calc R U . . .
H75B H 0.8136 0.1887 0.3634 0.269 Uiso 1 1 calc R U . . .
H75C H 0.8414 0.2558 0.3922 0.269 Uiso 1 1 calc R U . . .
C76 C 0.5697(6) 0.3593(5) 0.4455(3) 0.097(4) Uani 1 1 d D . . . .
H76 H 0.5994 0.3476 0.4273 0.117 Uiso 1 1 calc R U . . .
C77 C 0.5763(6) 0.3211(6) 0.4830(3) 0.104(4) Uani 1 1 d D . . . .
H77 H 0.6113 0.2866 0.4911 0.125 Uiso 1 1 calc R U . . .
C78 C 0.5294(6) 0.3358(7) 0.5078(4) 0.109(3) Uani 1 1 d D . . . .
H78 H 0.5313 0.3090 0.5329 0.131 Uiso 1 1 calc R U . . .
C79 C 0.4799(6) 0.3882(7) 0.4973(4) 0.107(4) Uani 1 1 d D . . . .
C80 C 0.4321(7) 0.4030(7) 0.5216(4) 0.124(5) Uani 1 1 d D . . . .
H80 H 0.4327 0.3769 0.5467 0.149 Uiso 1 1 calc R U . . .
C81 C 0.3835(7) 0.4557(7) 0.5092(4) 0.124(5) Uani 1 1 d D . . . .
H81 H 0.3519 0.4670 0.5263 0.149 Uiso 1 1 calc R U . . .
C82 C 0.3813(6) 0.4921(6) 0.4717(3) 0.099(4) Uani 1 1 d D . . . .
C83 C 0.3339(6) 0.5454(7) 0.4578(4) 0.109(3) Uani 1 1 d D . . . .
H83 H 0.3011 0.5570 0.4740 0.131 Uiso 1 1 calc R U . . .
C84 C 0.3337(5) 0.5818(7) 0.4205(4) 0.106(4) Uani 1 1 d D . . . .
H84 H 0.3010 0.6179 0.4110 0.127 Uiso 1 1 calc R U . . .
C85 C 0.3826(5) 0.5642(5) 0.3975(4) 0.090(3) Uani 1 1 d D . . . .
H85 H 0.3832 0.5894 0.3722 0.108 Uiso 1 1 calc R U . . .
C86 C 0.4303(6) 0.4778(6) 0.4470(3) 0.087(3) Uani 1 1 d D . . . .
C87 C 0.4793(6) 0.4251(6) 0.4589(3) 0.091(4) Uani 1 1 d D . . . .
C88 C 0.3271(4) 0.6382(5) 0.2481(3) 0.078(3) Uani 1 1 d D . . . .
H88 H 0.3445 0.6257 0.2240 0.093 Uiso 1 1 calc R U . . .
C89 C 0.2501(7) 0.7212(8) 0.2023(4) 0.147(6) Uani 1 1 d D . . . .
H89A H 0.2708 0.6991 0.1807 0.221 Uiso 1 1 calc R U . . .
H89B H 0.2611 0.7717 0.2040 0.221 Uiso 1 1 calc R U . . .
H89C H 0.2001 0.7150 0.1946 0.221 Uiso 1 1 calc R U . . .
C90 C 0.2510(8) 0.7104(8) 0.2806(4) 0.160(7) Uani 1 1 d D . . . .
H90A H 0.2708 0.6807 0.3051 0.240 Uiso 1 1 calc R U . . .
H90B H 0.2008 0.7058 0.2742 0.240 Uiso 1 1 calc R U . . .
H90C H 0.2636 0.7598 0.2872 0.240 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O12 2.083(6) . ?
Mn1 O17 2.117(7) . ?
Mn1 O16 2.132(6) . ?
Mn1 O11 2.245(7) . ?
Mn1 Cl1 2.356(4) . ?
Mn2 O18 2.142(7) . ?
Mn2 O17 2.170(7) . ?
Mn2 O12 2.172(7) . ?
Mn2 N1 2.291(10) . ?
Mn2 N2 2.332(10) . ?
Mn2 O13 2.427(7) . ?
Mn3 O13 1.923(6) . ?
Mn3 O19 1.933(6) . ?
Mn3 O21 1.994(8) . ?
Mn3 O22 2.025(9) . ?
Mn3 O18 2.125(7) . ?
Mn3 O14 2.173(7) . ?
Mn4 O14 2.109(6) . ?
Mn4 O19 2.181(6) . ?
Mn4 O15 2.250(6) . ?
Mn4 N4 2.252(9) . ?
Mn4 O20 2.257(6) . ?
Mn4 N5 2.263(9) . ?
Mn5 O20 1.887(6) . ?
Mn5 O11 1.903(6) . ?
Mn5 O16 1.936(6) . ?
Mn5 O15 1.940(6) . ?
Mn5 O23 2.176(7) . ?
Mn5 O21 2.229(7) . ?
Si1 O1 1.625(6) . ?
Si1 O5 1.631(6) . ?
Si1 O11 1.640(7) . ?
Si1 C1 1.851(6) . ?
Si2 O12 1.621(7) . ?
Si2 O2 1.647(7) . ?
Si2 O1 1.669(7) . ?
Si2 C7 1.872(7) . ?
Si3 O3 1.627(7) . ?
Si3 O2 1.627(7) . ?
Si3 O13 1.646(7) . ?
Si3 C13 1.866(6) . ?
Si4 O14 1.609(7) . ?
Si4 O3 1.632(6) . ?
Si4 O4 1.643(6) . ?
Si4 C19 1.880(6) . ?
Si5 O15 1.618(6) . ?
Si5 O5 1.639(6) . ?
Si5 O4 1.643(6) . ?
Si5 C25 1.874(6) . ?
Si6 O6 1.617(7) . ?
Si6 O10 1.630(7) . ?
Si6 O16 1.651(6) . ?
Si6 C31 1.837(11) . ?
Si6 C31A 1.895(11) . ?
Si7 O17 1.605(7) . ?
Si7 O7 1.648(7) . ?
Si7 O6 1.665(6) . ?
Si7 C37A 1.861(9) . ?
Si7 C37 1.908(11) . ?
Si8 O18 1.605(7) . ?
Si8 O8 1.629(6) . ?
Si8 O7 1.635(7) . ?
Si8 C43 1.888(7) . ?
Si9 O19 1.617(7) . ?
Si9 O8 1.625(7) . ?
Si9 O9 1.649(7) . ?
Si9 C49 1.870(7) . ?
Si10 O9 1.619(7) . ?
Si10 O20 1.623(6) . ?
Si10 O10 1.633(7) . ?
Si10 C55 1.873(6) . ?
O22 C73 1.249(3) . ?
O23 C88 1.248(3) . ?
N1 C61 1.360(3) . ?
N1 C72 1.362(3) . ?
N2 C70 1.358(3) . ?
N2 C71 1.360(3) . ?
N3 C73 1.349(3) . ?
N3 C74 1.474(3) . ?
N3 C75 1.474(3) . ?
N4 C76 1.360(3) . ?
N4 C87 1.362(3) . ?
N5 C85 1.360(3) . ?
N5 C86 1.360(3) . ?
N6 C88 1.347(3) . ?
N6 C90 1.473(3) . ?
N6 C89 1.474(3) . ?
C1 C2 1.395(3) . ?
C1 C6 1.396(3) . ?
C2 C3 1.396(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.396(3) . ?
C7 C8 1.396(3) . ?
C8 C9 1.395(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.396(3) . ?
C13 C14 1.396(3) . ?
C14 C15 1.395(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.396(3) . ?
C19 C20 1.396(3) . ?
C20 C21 1.394(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.395(3) . ?
C25 C26 1.396(3) . ?
C26 C27 1.394(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.395(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.396(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.395(3) . ?
C31 C32 1.396(3) . ?
C32 C33 1.395(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.396(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.395(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C31A C36A 1.395(3) . ?
C31A C32A 1.395(3) . ?
C32A C33A 1.395(3) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.395(3) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.395(3) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.395(3) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C37 C38 1.396(3) . ?
C37 C42 1.396(3) . ?
C38 C39 1.395(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.396(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.396(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.395(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C37A C38A 1.396(3) . ?
C37A C42A 1.396(3) . ?
C38A C39A 1.395(3) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.395(3) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.395(3) . ?
C40A H40A 0.9500 . ?
C41A C42A 1.395(3) . ?
C41A H41A 0.9500 . ?
C42A H42A 0.9500 . ?
C43 C44 1.396(3) . ?
C43 C48 1.396(3) . ?
C44 C45 1.395(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.395(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.395(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.396(3) . ?
C49 C50 1.396(3) . ?
C50 C51 1.395(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.395(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.394(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.396(3) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.396(3) . ?
C55 C60 1.396(3) . ?
C56 C57 1.395(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.394(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.395(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.395(3) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.391(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.391(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.391(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.392(3) . ?
C64 C72 1.437(15) . ?
C65 C66 1.391(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.392(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.390(3) . ?
C67 C71 1.443(14) . ?
C68 C69 1.388(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.390(3) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C72 1.392(3) . ?
C73 H73 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.393(3) . ?
C76 H76 0.9500 . ?
C77 C78 1.389(3) . ?
C77 H77 0.9500 . ?
C78 C79 1.389(3) . ?
C78 H78 0.9500 . ?
C79 C80 1.391(3) . ?
C79 C87 1.424(15) . ?
C80 C81 1.388(3) . ?
C80 H80 0.9500 . ?
C81 C82 1.389(3) . ?
C81 H81 0.9500 . ?
C82 C83 1.389(3) . ?
C82 C86 1.416(14) . ?
C83 C84 1.389(3) . ?
C83 H83 0.9500 . ?
C84 C85 1.392(3) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C86 C87 1.391(3) . ?
C88 H88 0.9500 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Mn1 O17 80.8(3) . . ?
O12 Mn1 O16 134.2(3) . . ?
O17 Mn1 O16 94.8(2) . . ?
O12 Mn1 O11 86.5(2) . . ?
O17 Mn1 O11 143.1(3) . . ?
O16 Mn1 O11 70.0(2) . . ?
O12 Mn1 Cl1 113.2(2) . . ?
O17 Mn1 Cl1 110.5(2) . . ?
O16 Mn1 Cl1 111.0(2) . . ?
O11 Mn1 Cl1 106.38(19) . . ?
O18 Mn2 O17 90.8(3) . . ?
O18 Mn2 O12 129.0(3) . . ?
O17 Mn2 O12 77.6(2) . . ?
O18 Mn2 N1 143.9(3) . . ?
O17 Mn2 N1 90.7(3) . . ?
O12 Mn2 N1 86.5(3) . . ?
O18 Mn2 N2 85.2(3) . . ?
O17 Mn2 N2 136.7(3) . . ?
O12 Mn2 N2 135.4(3) . . ?
N1 Mn2 N2 69.4(3) . . ?
O18 Mn2 O13 72.9(2) . . ?
O17 Mn2 O13 135.4(2) . . ?
O12 Mn2 O13 81.3(3) . . ?
N1 Mn2 O13 126.7(3) . . ?
N2 Mn2 O13 84.2(3) . . ?
O13 Mn3 O19 174.7(3) . . ?
O13 Mn3 O21 85.1(3) . . ?
O19 Mn3 O21 89.6(3) . . ?
O13 Mn3 O22 95.8(3) . . ?
O19 Mn3 O22 89.5(3) . . ?
O21 Mn3 O22 178.5(3) . . ?
O13 Mn3 O18 84.5(3) . . ?
O19 Mn3 O18 95.9(3) . . ?
O21 Mn3 O18 87.2(3) . . ?
O22 Mn3 O18 94.0(3) . . ?
O13 Mn3 O14 98.4(3) . . ?
O19 Mn3 O14 80.8(2) . . ?
O21 Mn3 O14 88.5(3) . . ?
O22 Mn3 O14 90.2(3) . . ?
O18 Mn3 O14 174.6(2) . . ?
O14 Mn4 O19 76.9(2) . . ?
O14 Mn4 O15 88.9(2) . . ?
O19 Mn4 O15 126.8(2) . . ?
O14 Mn4 N4 91.0(3) . . ?
O19 Mn4 N4 84.1(3) . . ?
O15 Mn4 N4 148.1(3) . . ?
O14 Mn4 O20 132.3(2) . . ?
O19 Mn4 O20 83.1(2) . . ?
O15 Mn4 O20 69.5(2) . . ?
N4 Mn4 O20 129.7(3) . . ?
O14 Mn4 N5 143.4(3) . . ?
O19 Mn4 N5 130.5(3) . . ?
O15 Mn4 N5 89.7(3) . . ?
N4 Mn4 N5 71.9(3) . . ?
O20 Mn4 N5 80.6(3) . . ?
O20 Mn5 O11 172.8(3) . . ?
O20 Mn5 O16 96.6(3) . . ?
O11 Mn5 O16 81.8(3) . . ?
O20 Mn5 O15 84.3(3) . . ?
O11 Mn5 O15 96.8(3) . . ?
O16 Mn5 O15 175.4(3) . . ?
O20 Mn5 O23 93.8(3) . . ?
O11 Mn5 O23 93.4(3) . . ?
O16 Mn5 O23 92.3(3) . . ?
O15 Mn5 O23 92.2(3) . . ?
O20 Mn5 O21 89.6(3) . . ?
O11 Mn5 O21 83.3(3) . . ?
O16 Mn5 O21 88.0(3) . . ?
O15 Mn5 O21 87.5(3) . . ?
O23 Mn5 O21 176.5(3) . . ?
O1 Si1 O5 109.2(3) . . ?
O1 Si1 O11 109.0(4) . . ?
O5 Si1 O11 109.9(3) . . ?
O1 Si1 C1 114.5(3) . . ?
O5 Si1 C1 106.8(4) . . ?
O11 Si1 C1 107.3(3) . . ?
O12 Si2 O2 109.7(4) . . ?
O12 Si2 O1 109.4(3) . . ?
O2 Si2 O1 110.2(4) . . ?
O12 Si2 C7 110.8(3) . . ?
O2 Si2 C7 107.7(4) . . ?
O1 Si2 C7 109.1(3) . . ?
O3 Si3 O2 108.0(4) . . ?
O3 Si3 O13 111.5(4) . . ?
O2 Si3 O13 110.6(4) . . ?
O3 Si3 C13 107.8(4) . . ?
O2 Si3 C13 111.2(3) . . ?
O13 Si3 C13 107.6(3) . . ?
O14 Si4 O3 111.0(4) . . ?
O14 Si4 O4 111.2(3) . . ?
O3 Si4 O4 107.5(4) . . ?
O14 Si4 C19 113.6(4) . . ?
O3 Si4 C19 106.8(3) . . ?
O4 Si4 C19 106.4(4) . . ?
O15 Si5 O5 110.1(3) . . ?
O15 Si5 O4 111.1(3) . . ?
O5 Si5 O4 108.2(3) . . ?
O15 Si5 C25 111.3(3) . . ?
O5 Si5 C25 109.0(3) . . ?
O4 Si5 C25 106.9(3) . . ?
O6 Si6 O10 109.7(4) . . ?
O6 Si6 O16 108.7(3) . . ?
O10 Si6 O16 110.2(4) . . ?
O6 Si6 C31 118.3(4) . . ?
O10 Si6 C31 104.0(5) . . ?
O16 Si6 C31 105.7(4) . . ?
O6 Si6 C31A 109.1(4) . . ?
O10 Si6 C31A 111.5(6) . . ?
O16 Si6 C31A 107.6(4) . . ?
O17 Si7 O7 110.4(4) . . ?
O17 Si7 O6 111.9(4) . . ?
O7 Si7 O6 108.1(4) . . ?
O17 Si7 C37A 119.0(4) . . ?
O7 Si7 C37A 102.6(4) . . ?
O6 Si7 C37A 104.1(5) . . ?
O17 Si7 C37 108.0(5) . . ?
O7 Si7 C37 110.1(5) . . ?
O6 Si7 C37 108.3(3) . . ?
O18 Si8 O8 110.9(4) . . ?
O18 Si8 O7 112.6(4) . . ?
O8 Si8 O7 107.6(4) . . ?
O18 Si8 C43 109.7(3) . . ?
O8 Si8 C43 109.2(3) . . ?
O7 Si8 C43 106.7(4) . . ?
O19 Si9 O8 111.0(4) . . ?
O19 Si9 O9 108.6(4) . . ?
O8 Si9 O9 109.6(4) . . ?
O19 Si9 C49 112.7(3) . . ?
O8 Si9 C49 108.5(3) . . ?
O9 Si9 C49 106.3(4) . . ?
O9 Si10 O20 108.9(4) . . ?
O9 Si10 O10 109.3(4) . . ?
O20 Si10 O10 110.4(4) . . ?
O9 Si10 C55 107.4(4) . . ?
O20 Si10 C55 112.0(3) . . ?
O10 Si10 C55 108.7(3) . . ?
Si1 O1 Si2 134.6(4) . . ?
Si3 O2 Si2 134.9(4) . . ?
Si3 O3 Si4 139.0(4) . . ?
Si5 O4 Si4 130.3(4) . . ?
Si1 O5 Si5 134.7(4) . . ?
Si6 O6 Si7 136.3(4) . . ?
Si8 O7 Si7 136.4(5) . . ?
Si9 O8 Si8 137.2(4) . . ?
Si10 O9 Si9 133.3(4) . . ?
Si6 O10 Si10 134.0(4) . . ?
Si1 O11 Mn5 134.0(4) . . ?
Si1 O11 Mn1 125.9(3) . . ?
Mn5 O11 Mn1 95.7(3) . . ?
Si2 O12 Mn1 129.3(4) . . ?
Si2 O12 Mn2 131.4(4) . . ?
Mn1 O12 Mn2 99.1(3) . . ?
Si3 O13 Mn3 132.0(4) . . ?
Si3 O13 Mn2 126.3(4) . . ?
Mn3 O13 Mn2 93.4(3) . . ?
Si4 O14 Mn4 127.7(4) . . ?
Si4 O14 Mn3 127.8(4) . . ?
Mn4 O14 Mn3 91.5(2) . . ?
Si5 O15 Mn5 133.8(4) . . ?
Si5 O15 Mn4 123.7(3) . . ?
Mn5 O15 Mn4 94.9(2) . . ?
Si6 O16 Mn5 132.4(4) . . ?
Si6 O16 Mn1 124.9(3) . . ?
Mn5 O16 Mn1 98.4(2) . . ?
Si7 O17 Mn1 124.6(4) . . ?
Si7 O17 Mn2 129.2(4) . . ?
Mn1 O17 Mn2 98.2(3) . . ?
Si8 O18 Mn3 129.8(4) . . ?
Si8 O18 Mn2 126.5(4) . . ?
Mn3 O18 Mn2 96.6(3) . . ?
Si9 O19 Mn3 134.1(4) . . ?
Si9 O19 Mn4 125.9(3) . . ?
Mn3 O19 Mn4 96.2(3) . . ?
Si10 O20 Mn5 134.9(4) . . ?
Si10 O20 Mn4 124.3(3) . . ?
Mn5 O20 Mn4 96.1(2) . . ?
Mn3 O21 Mn5 142.9(4) . . ?
C73 O22 Mn3 121.8(8) . . ?
C88 O23 Mn5 116.5(5) . . ?
C61 N1 C72 117.3(10) . . ?
C61 N1 Mn2 124.5(7) . . ?
C72 N1 Mn2 118.0(8) . . ?
C70 N2 C71 116.4(10) . . ?
C70 N2 Mn2 126.4(7) . . ?
C71 N2 Mn2 117.2(7) . . ?
C73 N3 C74 119.4(11) . . ?
C73 N3 C75 120.7(10) . . ?
C74 N3 C75 119.8(12) . . ?
C76 N4 C87 116.1(10) . . ?
C76 N4 Mn4 127.1(7) . . ?
C87 N4 Mn4 115.6(8) . . ?
C85 N5 C86 118.7(10) . . ?
C85 N5 Mn4 124.9(7) . . ?
C86 N5 Mn4 115.8(7) . . ?
C88 N6 C90 120.3(9) . . ?
C88 N6 C89 120.8(9) . . ?
C90 N6 C89 119.0(10) . . ?
C2 C1 C6 119.9(2) . . ?
C2 C1 Si1 120.2(5) . . ?
C6 C1 Si1 119.9(5) . . ?
C1 C2 C3 120.1(2) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.1(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 120.0(2) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C12 C7 C8 119.9(2) . . ?
C12 C7 Si2 120.3(6) . . ?
C8 C7 Si2 119.8(6) . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.0(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 120.0(2) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.0(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 120.1(2) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C18 C13 C14 120.0(2) . . ?
C18 C13 Si3 120.0(5) . . ?
C14 C13 Si3 120.0(5) . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.0(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 120.0(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.0(2) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C24 C19 C20 119.9(2) . . ?
C24 C19 Si4 119.3(6) . . ?
C20 C19 Si4 120.8(6) . . ?
C21 C20 C19 120.1(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.0(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.1(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C30 C25 C26 119.9(2) . . ?
C30 C25 Si5 118.0(4) . . ?
C26 C25 Si5 122.1(4) . . ?
C27 C26 C25 120.1(2) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.0(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 119.9(2) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 120.0(2) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C25 120.1(2) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C36 C31 C32 120.0(2) . . ?
C36 C31 Si6 122.2(9) . . ?
C32 C31 Si6 117.9(9) . . ?
C33 C32 C31 120.0(2) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.0(2) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 120.0(2) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 120.0(2) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 120.0(2) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C36A C31A C32A 120.0(2) . . ?
C36A C31A Si6 119.7(9) . . ?
C32A C31A Si6 120.3(9) . . ?
C33A C32A C31A 120.0(2) . . ?
C33A C32A H32A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C32A C33A C34A 120.0(2) . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C35A C34A C33A 120.0(2) . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C34A C35A C36A 120.0(2) . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C31A C36A C35A 120.0(2) . . ?
C31A C36A H36A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C38 C37 C42 119.9(2) . . ?
C38 C37 Si7 119.9(8) . . ?
C42 C37 Si7 120.2(8) . . ?
C39 C38 C37 120.1(2) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 120.0(2) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C41 119.9(2) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 120.0(2) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C37 120.0(2) . . ?
C41 C42 H42 120.0 . . ?
C37 C42 H42 120.0 . . ?
C38A C37A C42A 119.9(2) . . ?
C38A C37A Si7 120.0(8) . . ?
C42A C37A Si7 120.0(8) . . ?
C39A C38A C37A 120.1(2) . . ?
C39A C38A H38A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C38A C39A C40A 120.0(2) . . ?
C38A C39A H39A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C41A C40A C39A 120.0(2) . . ?
C41A C40A H40A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C40A C41A C42A 120.0(2) . . ?
C40A C41A H41A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C41A C42A C37A 120.0(2) . . ?
C41A C42A H42A 120.0 . . ?
C37A C42A H42A 120.0 . . ?
C44 C43 C48 119.8(2) . . ?
C44 C43 Si8 121.0(5) . . ?
C48 C43 Si8 119.2(5) . . ?
C45 C44 C43 120.1(2) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C45 C44 120.1(2) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 119.9(2) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C48 C47 C46 120.0(2) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C43 120.1(2) . . ?
C47 C48 H48 119.9 . . ?
C43 C48 H48 119.9 . . ?
C54 C49 C50 119.9(2) . . ?
C54 C49 Si9 121.8(5) . . ?
C50 C49 Si9 118.3(5) . . ?
C51 C50 C49 120.0(2) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C52 120.0(2) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C53 C52 C51 120.0(2) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 120.0(2) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C49 120.0(2) . . ?
C53 C54 H54 120.0 . . ?
C49 C54 H54 120.0 . . ?
C56 C55 C60 119.9(2) . . ?
C56 C55 Si10 121.2(5) . . ?
C60 C55 Si10 118.9(5) . . ?
C57 C56 C55 120.1(2) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C58 C57 C56 120.0(2) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C59 120.0(2) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C60 C59 C58 120.0(2) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C60 C55 120.0(2) . . ?
C59 C60 H60 120.0 . . ?
C55 C60 H60 120.0 . . ?
N1 C61 C62 122.9(11) . . ?
N1 C61 H61 118.6 . . ?
C62 C61 H61 118.6 . . ?
C63 C62 C61 120.4(12) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C62 C63 C64 118.4(11) . . ?
C62 C63 H63 120.8 . . ?
C64 C63 H63 120.8 . . ?
C63 C64 C65 124.0(12) . . ?
C63 C64 C72 118.5(10) . . ?
C65 C64 C72 117.5(11) . . ?
C66 C65 C64 122.5(12) . . ?
C66 C65 H65 118.8 . . ?
C64 C65 H65 118.8 . . ?
C65 C66 C67 121.4(12) . . ?
C65 C66 H66 119.3 . . ?
C67 C66 H66 119.3 . . ?
C68 C67 C66 124.3(11) . . ?
C68 C67 C71 118.5(10) . . ?
C66 C67 C71 117.2(10) . . ?
C69 C68 C67 120.1(11) . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C69 C70 117.5(11) . . ?
C68 C69 H69 121.3 . . ?
C70 C69 H69 121.3 . . ?
N2 C70 C69 125.6(11) . . ?
N2 C70 H70 117.2 . . ?
C69 C70 H70 117.2 . . ?
N2 C71 C72 116.7(10) . . ?
N2 C71 C67 121.8(10) . . ?
C72 C71 C67 121.4(8) . . ?
N1 C72 C71 117.4(10) . . ?
N1 C72 C64 122.5(10) . . ?
C71 C72 C64 120.0(8) . . ?
O22 C73 N3 121.6(11) . . ?
O22 C73 H73 119.2 . . ?
N3 C73 H73 119.2 . . ?
N3 C74 H74A 109.5 . . ?
N3 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N3 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N3 C75 H75A 109.5 . . ?
N3 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
N3 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N4 C76 C77 124.5(11) . . ?
N4 C76 H76 117.7 . . ?
C77 C76 H76 117.7 . . ?
C78 C77 C76 117.0(11) . . ?
C78 C77 H77 121.5 . . ?
C76 C77 H77 121.5 . . ?
C79 C78 C77 122.2(12) . . ?
C79 C78 H78 118.9 . . ?
C77 C78 H78 118.9 . . ?
C78 C79 C80 123.0(13) . . ?
C78 C79 C87 115.7(10) . . ?
C80 C79 C87 121.2(12) . . ?
C81 C80 C79 120.2(14) . . ?
C81 C80 H80 119.9 . . ?
C79 C80 H80 119.9 . . ?
C80 C81 C82 119.7(14) . . ?
C80 C81 H81 120.2 . . ?
C82 C81 H81 120.2 . . ?
C83 C82 C81 122.1(13) . . ?
C83 C82 C86 117.5(11) . . ?
C81 C82 C86 120.4(12) . . ?
C84 C83 C82 120.9(12) . . ?
C84 C83 H83 119.6 . . ?
C82 C83 H83 119.6 . . ?
C83 C84 C85 118.5(12) . . ?
C83 C84 H84 120.7 . . ?
C85 C84 H84 120.7 . . ?
N5 C85 C84 122.3(11) . . ?
N5 C85 H85 118.9 . . ?
C84 C85 H85 118.9 . . ?
N5 C86 C87 117.1(10) . . ?
N5 C86 C82 122.1(10) . . ?
C87 C86 C82 120.7(9) . . ?
N4 C87 C86 118.0(10) . . ?
N4 C87 C79 124.3(10) . . ?
C86 C87 C79 117.7(9) . . ?
O23 C88 N6 122.6(9) . . ?
O23 C88 H88 118.7 . . ?
N6 C88 H88 118.7 . . ?
N6 C89 H89A 109.5 . . ?
N6 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
N6 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
N6 C90 H90A 109.5 . . ?
N6 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
N6 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Si1 O1 Si2 94.0(6) . . . . ?
O11 Si1 O1 Si2 -26.1(7) . . . . ?
C1 Si1 O1 Si2 -146.3(6) . . . . ?
O12 Si2 O1 Si1 27.4(7) . . . . ?
O2 Si2 O1 Si1 -93.2(6) . . . . ?
C7 Si2 O1 Si1 148.8(6) . . . . ?
O3 Si3 O2 Si2 -95.2(7) . . . . ?
O13 Si3 O2 Si2 27.1(8) . . . . ?
C13 Si3 O2 Si2 146.7(6) . . . . ?
O12 Si2 O2 Si3 -23.6(8) . . . . ?
O1 Si2 O2 Si3 96.8(7) . . . . ?
C7 Si2 O2 Si3 -144.3(6) . . . . ?
O2 Si3 O3 Si4 129.0(7) . . . . ?
O13 Si3 O3 Si4 7.2(8) . . . . ?
C13 Si3 O3 Si4 -110.7(6) . . . . ?
O14 Si4 O3 Si3 -5.9(8) . . . . ?
O4 Si4 O3 Si3 -127.7(7) . . . . ?
C19 Si4 O3 Si3 118.5(7) . . . . ?
O15 Si5 O4 Si4 36.1(6) . . . . ?
O5 Si5 O4 Si4 -85.0(6) . . . . ?
C25 Si5 O4 Si4 157.7(4) . . . . ?
O14 Si4 O4 Si5 -40.8(6) . . . . ?
O3 Si4 O4 Si5 80.9(6) . . . . ?
C19 Si4 O4 Si5 -164.9(4) . . . . ?
O1 Si1 O5 Si5 -126.0(6) . . . . ?
O11 Si1 O5 Si5 -6.4(7) . . . . ?
C1 Si1 O5 Si5 109.7(5) . . . . ?
O15 Si5 O5 Si1 4.6(7) . . . . ?
O4 Si5 O5 Si1 126.3(6) . . . . ?
C25 Si5 O5 Si1 -117.8(6) . . . . ?
O10 Si6 O6 Si7 -92.7(7) . . . . ?
O16 Si6 O6 Si7 27.9(8) . . . . ?
C31 Si6 O6 Si7 148.3(7) . . . . ?
C31A Si6 O6 Si7 145.0(7) . . . . ?
O17 Si7 O6 Si6 -34.8(8) . . . . ?
O7 Si7 O6 Si6 87.0(7) . . . . ?
C37A Si7 O6 Si6 -164.5(6) . . . . ?
C37 Si7 O6 Si6 -153.7(7) . . . . ?
O18 Si8 O7 Si7 -12.6(8) . . . . ?
O8 Si8 O7 Si7 109.9(7) . . . . ?
C43 Si8 O7 Si7 -133.0(6) . . . . ?
O17 Si7 O7 Si8 17.0(8) . . . . ?
O6 Si7 O7 Si8 -105.7(7) . . . . ?
C37A Si7 O7 Si8 144.8(7) . . . . ?
C37 Si7 O7 Si8 136.2(6) . . . . ?
O19 Si9 O8 Si8 -6.2(8) . . . . ?
O9 Si9 O8 Si8 113.7(7) . . . . ?
C49 Si9 O8 Si8 -130.6(6) . . . . ?
O18 Si8 O8 Si9 9.4(8) . . . . ?
O7 Si8 O8 Si9 -114.1(7) . . . . ?
C43 Si8 O8 Si9 130.4(6) . . . . ?
O20 Si10 O9 Si9 -33.3(7) . . . . ?
O10 Si10 O9 Si9 87.4(7) . . . . ?
C55 Si10 O9 Si9 -154.8(5) . . . . ?
O19 Si9 O9 Si10 33.7(7) . . . . ?
O8 Si9 O9 Si10 -87.7(7) . . . . ?
C49 Si9 O9 Si10 155.2(5) . . . . ?
O6 Si6 O10 Si10 124.2(6) . . . . ?
O16 Si6 O10 Si10 4.6(7) . . . . ?
C31 Si6 O10 Si10 -108.3(6) . . . . ?
C31A Si6 O10 Si10 -114.8(6) . . . . ?
O9 Si10 O10 Si6 -121.3(6) . . . . ?
O20 Si10 O10 Si6 -1.5(7) . . . . ?
C55 Si10 O10 Si6 121.7(6) . . . . ?
O1 Si1 O11 Mn5 129.2(5) . . . . ?
O5 Si1 O11 Mn5 9.4(6) . . . . ?
C1 Si1 O11 Mn5 -106.3(5) . . . . ?
O1 Si1 O11 Mn1 -21.1(5) . . . . ?
O5 Si1 O11 Mn1 -140.8(4) . . . . ?
C1 Si1 O11 Mn1 103.4(4) . . . . ?
O2 Si2 O12 Mn1 143.8(5) . . . . ?
O1 Si2 O12 Mn1 22.8(6) . . . . ?
C7 Si2 O12 Mn1 -97.5(6) . . . . ?
O2 Si2 O12 Mn2 -31.7(6) . . . . ?
O1 Si2 O12 Mn2 -152.6(5) . . . . ?
C7 Si2 O12 Mn2 87.1(6) . . . . ?
O3 Si3 O13 Mn3 -2.3(7) . . . . ?
O2 Si3 O13 Mn3 -122.5(5) . . . . ?
C13 Si3 O13 Mn3 115.8(5) . . . . ?
O3 Si3 O13 Mn2 137.2(4) . . . . ?
O2 Si3 O13 Mn2 17.0(5) . . . . ?
C13 Si3 O13 Mn2 -104.7(4) . . . . ?
O3 Si4 O14 Mn4 -130.1(5) . . . . ?
O4 Si4 O14 Mn4 -10.4(6) . . . . ?
C19 Si4 O14 Mn4 109.5(5) . . . . ?
O3 Si4 O14 Mn3 -0.3(6) . . . . ?
O4 Si4 O14 Mn3 119.3(4) . . . . ?
C19 Si4 O14 Mn3 -120.7(4) . . . . ?
O5 Si5 O15 Mn5 -5.1(6) . . . . ?
O4 Si5 O15 Mn5 -125.1(5) . . . . ?
C25 Si5 O15 Mn5 115.9(4) . . . . ?
O5 Si5 O15 Mn4 136.3(4) . . . . ?
O4 Si5 O15 Mn4 16.4(5) . . . . ?
C25 Si5 O15 Mn4 -102.7(4) . . . . ?
O6 Si6 O16 Mn5 -132.8(5) . . . . ?
O10 Si6 O16 Mn5 -12.6(6) . . . . ?
C31 Si6 O16 Mn5 99.2(6) . . . . ?
C31A Si6 O16 Mn5 109.2(7) . . . . ?
O6 Si6 O16 Mn1 18.6(6) . . . . ?
O10 Si6 O16 Mn1 138.9(4) . . . . ?
C31 Si6 O16 Mn1 -109.4(6) . . . . ?
C31A Si6 O16 Mn1 -99.4(6) . . . . ?
O7 Si7 O17 Mn1 -127.0(5) . . . . ?
O6 Si7 O17 Mn1 -6.5(6) . . . . ?
C37A Si7 O17 Mn1 114.9(6) . . . . ?
C37 Si7 O17 Mn1 112.6(5) . . . . ?
O7 Si7 O17 Mn2 14.8(6) . . . . ?
O6 Si7 O17 Mn2 135.2(5) . . . . ?
C37A Si7 O17 Mn2 -103.3(6) . . . . ?
C37 Si7 O17 Mn2 -105.6(5) . . . . ?
O8 Si8 O18 Mn3 -1.1(7) . . . . ?
O7 Si8 O18 Mn3 119.5(5) . . . . ?
C43 Si8 O18 Mn3 -121.9(5) . . . . ?
O8 Si8 O18 Mn2 -144.5(4) . . . . ?
O7 Si8 O18 Mn2 -23.9(6) . . . . ?
C43 Si8 O18 Mn2 94.8(5) . . . . ?
O8 Si9 O19 Mn3 -6.8(7) . . . . ?
O9 Si9 O19 Mn3 -127.4(5) . . . . ?
C49 Si9 O19 Mn3 115.1(5) . . . . ?
O8 Si9 O19 Mn4 145.7(4) . . . . ?
O9 Si9 O19 Mn4 25.2(6) . . . . ?
C49 Si9 O19 Mn4 -92.3(5) . . . . ?
O9 Si10 O20 Mn5 125.9(5) . . . . ?
O10 Si10 O20 Mn5 5.9(6) . . . . ?
C55 Si10 O20 Mn5 -115.4(5) . . . . ?
O9 Si10 O20 Mn4 -23.7(5) . . . . ?
O10 Si10 O20 Mn4 -143.7(4) . . . . ?
C55 Si10 O20 Mn4 95.0(4) . . . . ?
O16 Mn5 O20 Si10 -10.3(6) . . . . ?
O15 Mn5 O20 Si10 174.2(5) . . . . ?
O23 Mn5 O20 Si10 82.4(5) . . . . ?
O21 Mn5 O20 Si10 -98.3(5) . . . . ?
O16 Mn5 O20 Mn4 144.8(2) . . . . ?
O15 Mn5 O20 Mn4 -30.7(2) . . . . ?
O23 Mn5 O20 Mn4 -122.5(3) . . . . ?
O21 Mn5 O20 Mn4 56.8(3) . . . . ?
O1 Si1 C1 C2 -127.0(4) . . . . ?
O5 Si1 C1 C2 -6.0(4) . . . . ?
O11 Si1 C1 C2 111.8(4) . . . . ?
O1 Si1 C1 C6 52.9(4) . . . . ?
O5 Si1 C1 C6 173.9(4) . . . . ?
O11 Si1 C1 C6 -68.3(4) . . . . ?
O12 Si2 C7 C12 -114.2(5) . . . . ?
O2 Si2 C7 C12 5.7(4) . . . . ?
O1 Si2 C7 C12 125.3(4) . . . . ?
O12 Si2 C7 C8 65.8(5) . . . . ?
O2 Si2 C7 C8 -174.3(4) . . . . ?
O1 Si2 C7 C8 -54.7(4) . . . . ?
O3 Si3 C13 C18 0.3(4) . . . . ?
O2 Si3 C13 C18 118.5(4) . . . . ?
O13 Si3 C13 C18 -120.1(4) . . . . ?
O3 Si3 C13 C14 -179.7(4) . . . . ?
O2 Si3 C13 C14 -61.5(4) . . . . ?
O13 Si3 C13 C14 59.9(4) . . . . ?
O14 Si4 C19 C24 37.9(4) . . . . ?
O3 Si4 C19 C24 -84.8(4) . . . . ?
O4 Si4 C19 C24 160.6(4) . . . . ?
O14 Si4 C19 C20 -142.1(4) . . . . ?
O3 Si4 C19 C20 95.2(4) . . . . ?
O4 Si4 C19 C20 -19.4(4) . . . . ?
O15 Si5 C25 C30 -39.2(4) . . . . ?
O5 Si5 C25 C30 82.5(4) . . . . ?
O4 Si5 C25 C30 -160.7(4) . . . . ?
O15 Si5 C25 C26 140.8(4) . . . . ?
O5 Si5 C25 C26 -97.5(4) . . . . ?
O4 Si5 C25 C26 19.3(4) . . . . ?
O6 Si6 C31 C36 -67.4(7) . . . . ?
O10 Si6 C31 C36 170.7(7) . . . . ?
O16 Si6 C31 C36 54.6(7) . . . . ?
O6 Si6 C31 C32 112.6(7) . . . . ?
O10 Si6 C31 C32 -9.3(7) . . . . ?
O16 Si6 C31 C32 -125.4(7) . . . . ?
O6 Si6 C31A C36A -55.1(7) . . . . ?
O10 Si6 C31A C36A -176.3(7) . . . . ?
O16 Si6 C31A C36A 62.7(7) . . . . ?
O6 Si6 C31A C32A 124.9(7) . . . . ?
O10 Si6 C31A C32A 3.7(7) . . . . ?
O16 Si6 C31A C32A -117.3(7) . . . . ?
O17 Si7 C37A C38A -121.1(7) . . . . ?
O7 Si7 C37A C38A 116.9(6) . . . . ?
O6 Si7 C37A C38A 4.2(6) . . . . ?
O17 Si7 C37A C42A 58.9(7) . . . . ?
O7 Si7 C37A C42A -63.1(6) . . . . ?
O6 Si7 C37A C42A -175.8(6) . . . . ?
O18 Si8 C43 C44 -120.5(5) . . . . ?
O8 Si8 C43 C44 117.8(5) . . . . ?
O7 Si8 C43 C44 1.8(4) . . . . ?
O18 Si8 C43 C48 59.5(5) . . . . ?
O8 Si8 C43 C48 -62.2(5) . . . . ?
O7 Si8 C43 C48 -178.2(4) . . . . ?
O19 Si9 C49 C54 108.8(4) . . . . ?
O8 Si9 C49 C54 -127.9(4) . . . . ?
O9 Si9 C49 C54 -10.1(4) . . . . ?
O19 Si9 C49 C50 -71.2(4) . . . . ?
O8 Si9 C49 C50 52.1(4) . . . . ?
O9 Si9 C49 C50 169.9(4) . . . . ?
O9 Si10 C55 C56 3.8(4) . . . . ?
O20 Si10 C55 C56 -115.7(4) . . . . ?
O10 Si10 C55 C56 122.0(4) . . . . ?
O9 Si10 C55 C60 -176.2(4) . . . . ?
O20 Si10 C55 C60 64.3(4) . . . . ?
O10 Si10 C55 C60 -58.0(4) . . . . ?
C72 N1 C61 C62 -2.2(19) . . . . ?
Mn2 N1 C61 C62 172.2(10) . . . . ?
C62 C63 C64 C65 177.7(14) . . . . ?
C63 C64 C65 C66 -177.4(15) . . . . ?
C65 C66 C67 C68 177.1(14) . . . . ?
C66 C67 C68 C69 -176.8(13) . . . . ?
C71 C67 C68 C69 -0.4(19) . . . . ?
Mn2 N2 C70 C69 -173.4(10) . . . . ?
C70 N2 C71 C72 175.9(12) . . . . ?
Mn2 N2 C71 C72 -6.5(14) . . . . ?
C70 N2 C71 C67 -4.3(17) . . . . ?
Mn2 N2 C71 C67 173.3(9) . . . . ?
C66 C67 C71 N2 179.4(12) . . . . ?
C68 C67 C71 C72 -177.5(12) . . . . ?
C66 C67 C71 C72 -0.9(19) . . . . ?
C61 N1 C72 C71 -175.0(11) . . . . ?
Mn2 N1 C72 C71 10.2(15) . . . . ?
C61 N1 C72 C64 0.8(18) . . . . ?
Mn2 N1 C72 C64 -174.0(10) . . . . ?
N2 C71 C72 N1 -2.3(17) . . . . ?
C67 C71 C72 N1 177.9(11) . . . . ?
N2 C71 C72 C64 -178.2(11) . . . . ?
C67 C71 C72 C64 2.0(19) . . . . ?
C65 C64 C72 N1 -178.6(13) . . . . ?
C63 C64 C72 C71 177.3(13) . . . . ?
Mn3 O22 C73 N3 173.6(10) . . . . ?
C75 N3 C73 O22 177.8(13) . . . . ?
C87 N4 C76 C77 -3.2(16) . . . . ?
Mn4 N4 C76 C77 -169.9(8) . . . . ?
N4 C76 C77 C78 4.1(18) . . . . ?
C76 C77 C78 C79 -2.9(18) . . . . ?
C77 C78 C79 C80 179.2(11) . . . . ?
C77 C78 C79 C87 1.2(18) . . . . ?
C78 C79 C80 C81 -179.5(13) . . . . ?
C80 C81 C82 C83 -179.9(13) . . . . ?
C81 C82 C83 C84 178.7(11) . . . . ?
C86 C82 C83 C84 1.6(18) . . . . ?
C82 C83 C84 C85 -0.6(19) . . . . ?
C86 N5 C85 C84 -2.4(16) . . . . ?
Mn4 N5 C85 C84 167.9(8) . . . . ?
C83 C84 C85 N5 1.0(17) . . . . ?
C85 N5 C86 C87 -179.6(10) . . . . ?
Mn4 N5 C86 C87 9.2(13) . . . . ?
C85 N5 C86 C82 3.6(16) . . . . ?
Mn4 N5 C86 C82 -167.6(8) . . . . ?
C83 C82 C86 N5 -3.2(17) . . . . ?
C81 C82 C86 N5 179.7(11) . . . . ?
C83 C82 C86 C87 -179.9(11) . . . . ?
C81 C82 C86 C87 3.0(17) . . . . ?
C76 N4 C87 C86 -178.7(10) . . . . ?
Mn4 N4 C87 C86 -10.5(13) . . . . ?
C76 N4 C87 C79 1.2(16) . . . . ?
Mn4 N4 C87 C79 169.5(9) . . . . ?
N5 C86 C87 N4 0.8(16) . . . . ?
C82 C86 C87 N4 177.7(9) . . . . ?
N5 C86 C87 C79 -179.1(10) . . . . ?
C82 C86 C87 C79 -2.3(17) . . . . ?
C78 C79 C87 N4 -0.3(18) . . . . ?
C80 C79 C87 N4 -178.4(11) . . . . ?
C78 C79 C87 C86 179.7(11) . . . . ?
C80 C79 C87 C86 1.6(18) . . . . ?
Mn5 O23 C88 N6 178.1(8) . . . . ?
C90 N6 C88 O23 2.2(17) . . . . ?
C89 N6 C88 O23 -179.1(11) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.496 -0.007 0.000 1451 243 ' '
2 0.567 -0.058 0.500 1451 243 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_refine_diff_density_max         0.679
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.078

_shelxl_version_number           2013-4


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

data_6
_database_code_depnum_ccdc_archive 'CCDC 2168296'
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2022-04-23 deposited with the CCDC.	2022-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H74 Mn4 N8 O18 Si8, 4.5(C3 H7 N O)'
_chemical_formula_sum            'C109.5 H105.5 Mn4 N12.5 O22.5 Si8'
_chemical_formula_weight         2401.05

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.4280(4)
_cell_length_b                   18.2428(4)
_cell_length_c                   20.8324(5)
_cell_angle_alpha                75.8116(7)
_cell_angle_beta                 67.7941(6)
_cell_angle_gamma                79.8932(7)
_cell_volume                     5919.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9927
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.14

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_F_000             2484
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.570
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73374
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.236
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             27062
_reflns_number_gt                17949
_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       'APEX3 (Bruker, 2018)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'

_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)+(0.06P)²+40P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27062
_refine_ls_number_parameters     1345
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0880
_refine_ls_wR_factor_ref         0.2283
_refine_ls_wR_factor_gt          0.2025
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.32876(4) 0.32258(4) 0.59481(4) 0.02167(16) Uani 1 1 d . . . . .
Mn2 Mn 0.25619(4) 0.17183(4) 0.70069(4) 0.02141(16) Uani 1 1 d . . . . .
Mn3 Mn 0.10733(5) 0.23806(5) 0.82352(4) 0.02702(18) Uani 1 1 d . . . . .
Mn4 Mn 0.18339(5) 0.36496(6) 0.85806(5) 0.0348(2) Uani 1 1 d . . . . .
Si1 Si 0.14750(8) 0.41009(8) 0.61603(7) 0.0232(3) Uani 1 1 d . . . . .
Si2 Si 0.25719(8) 0.38017(8) 0.47652(7) 0.0237(3) Uani 1 1 d . . . . .
Si3 Si 0.22396(8) 0.22226(8) 0.54421(7) 0.0226(3) Uani 1 1 d . . . . .
Si4 Si 0.08088(8) 0.25570(8) 0.66973(7) 0.0227(3) Uani 1 1 d . . . . .
Si5 Si 0.25992(9) 0.12434(10) 0.86897(8) 0.0330(4) Uani 1 1 d . . . . .
Si6 Si 0.14125(10) 0.20169(12) 0.97947(8) 0.0437(5) Uani 1 1 d . . . . .
Si7 Si 0.25357(11) 0.30668(14) 0.97717(10) 0.0518(6) Uani 1 1 d . . . . .
Si8 Si 0.35423(9) 0.26326(10) 0.84365(8) 0.0349(4) Uani 1 1 d . . . . .
O1 O 0.1752(2) 0.4223(2) 0.52947(18) 0.0269(7) Uani 1 1 d . . . . .
O2 O 0.2338(2) 0.2962(2) 0.47876(18) 0.0260(7) Uani 1 1 d . . . . .
O3 O 0.1255(2) 0.2246(2) 0.59527(18) 0.0263(7) Uani 1 1 d . . . . .
O4 O 0.0780(2) 0.3485(2) 0.65078(18) 0.0264(7) Uani 1 1 d . . . . .
O5 O 0.1942(2) 0.1256(3) 0.9506(2) 0.0445(11) Uani 1 1 d . . . . .
O6 O 0.1953(2) 0.2350(3) 1.0132(2) 0.0505(13) Uani 1 1 d . . . . .
O7 O 0.3427(2) 0.2770(3) 0.9219(2) 0.0426(11) Uani 1 1 d . . . . .
O8 O 0.3343(2) 0.1762(2) 0.8545(2) 0.0363(9) Uani 1 1 d . . . . .
O9 O 0.2279(2) 0.3840(2) 0.63790(18) 0.0247(7) Uani 1 1 d . . . . .
O10 O 0.3362(2) 0.3711(2) 0.50081(18) 0.0267(8) Uani 1 1 d . . . . .
O11 O 0.2826(2) 0.22465(19) 0.58704(17) 0.0220(7) Uani 1 1 d . . . . .
O12 O 0.1296(2) 0.2174(2) 0.72239(18) 0.0245(7) Uani 1 1 d . . . . .
O13 O 0.2129(2) 0.1524(2) 0.81350(18) 0.0271(8) Uani 1 1 d . . . . .
O14 O 0.1234(2) 0.2618(2) 0.91564(19) 0.0350(9) Uani 1 1 d . . . . .
O15 O 0.2084(3) 0.3763(3) 0.9359(2) 0.0487(12) Uani 1 1 d . . . . .
O16 O 0.2954(2) 0.3248(2) 0.8097(2) 0.0335(9) Uani 1 1 d . . . . .
O17 O 0.3264(2) 0.26631(19) 0.68367(17) 0.0220(7) Uani 1 1 d . . . . .
H17O H 0.3126 0.2872 0.7219 0.033 Uiso 1 1 d R U . . .
O18 O 0.1469(2) 0.3521(2) 0.78818(19) 0.0293(8) Uani 1 1 d . . . . .
H18O H 0.1769 0.3608 0.7416 0.044 Uiso 1 1 d R U . . .
N1 N 0.4123(3) 0.4054(3) 0.5946(2) 0.0295(10) Uani 1 1 d . . . . .
N2 N 0.4556(3) 0.2721(3) 0.5522(2) 0.0285(9) Uani 1 1 d . . . . .
N3 N 0.3800(3) 0.0968(3) 0.6901(2) 0.0281(9) Uani 1 1 d . . . . .
N4 N 0.2447(3) 0.0561(2) 0.6788(2) 0.0270(9) Uani 1 1 d . . . . .
N5 N 0.0118(3) 0.1489(3) 0.8806(2) 0.0409(13) Uani 1 1 d . . . . .
N6 N -0.0282(3) 0.2992(3) 0.8447(2) 0.0366(12) Uani 1 1 d . . . . .
N7 N 0.0643(3) 0.4268(3) 0.9029(3) 0.0426(13) Uani 1 1 d . . . . .
N8 N 0.2027(3) 0.4915(3) 0.8113(3) 0.0450(13) Uani 1 1 d . . . . .
C1 C 0.0939(4) 0.5006(3) 0.6439(3) 0.0317(12) Uani 1 1 d . . . . .
C2 C 0.0078(4) 0.5132(4) 0.6686(4) 0.0568(19) Uani 1 1 d . . . . .
H2 H -0.0243 0.4751 0.6706 0.068 Uiso 1 1 calc R U . . .
C3 C -0.0327(5) 0.5811(5) 0.6907(5) 0.077(3) Uani 1 1 d . . . . .
H3 H -0.0917 0.5884 0.7086 0.092 Uiso 1 1 calc R U . . .
C4 C 0.0139(6) 0.6369(5) 0.6862(5) 0.069(2) Uani 1 1 d . . . . .
H4 H -0.0134 0.6825 0.7020 0.083 Uiso 1 1 calc R U . . .
C5 C 0.0997(5) 0.6276(4) 0.6590(4) 0.0537(18) Uani 1 1 d . . . . .
H5 H 0.1317 0.6674 0.6531 0.064 Uiso 1 1 calc R U . . .
C6 C 0.1383(4) 0.5587(4) 0.6405(4) 0.0425(14) Uani 1 1 d . . . . .
H6 H 0.1973 0.5509 0.6248 0.051 Uiso 1 1 calc R U . . .
C7 C 0.2736(3) 0.4377(3) 0.3861(3) 0.0265(10) Uani 1 1 d . . . . .
C8 C 0.3517(4) 0.4488(6) 0.3343(4) 0.080(3) Uani 1 1 d . . . . .
H8 H 0.4000 0.4244 0.3440 0.096 Uiso 1 1 calc R U . . .
C9 C 0.3601(5) 0.4950(6) 0.2690(4) 0.081(3) Uani 1 1 d . . . . .
H9 H 0.4142 0.5041 0.2357 0.097 Uiso 1 1 calc R U . . .
C10 C 0.2923(4) 0.5275(4) 0.2513(3) 0.0486(17) Uani 1 1 d . . . . .
H10 H 0.2988 0.5588 0.2062 0.058 Uiso 1 1 calc R U . . .
C11 C 0.2163(4) 0.5145(5) 0.2991(4) 0.056(2) Uani 1 1 d . . . . .
H11 H 0.1683 0.5361 0.2876 0.068 Uiso 1 1 calc R U . . .
C12 C 0.2076(4) 0.4700(5) 0.3650(3) 0.054(2) Uani 1 1 d . . . . .
H12 H 0.1530 0.4612 0.3974 0.065 Uiso 1 1 calc R U . . .
C13 C 0.2453(3) 0.1354(3) 0.5062(3) 0.0270(10) Uani 1 1 d . . . . .
C14 C 0.3227(3) 0.0932(3) 0.4913(3) 0.0337(12) Uani 1 1 d . . . . .
H14 H 0.3665 0.1102 0.4989 0.040 Uiso 1 1 calc R U . . .
C15 C 0.3369(4) 0.0272(4) 0.4659(3) 0.0437(15) Uani 1 1 d . . . . .
H15 H 0.3905 -0.0001 0.4561 0.052 Uiso 1 1 calc R U . . .
C16 C 0.2761(5) 0.0003(4) 0.4547(4) 0.0549(18) Uani 1 1 d . . . . .
H16 H 0.2869 -0.0448 0.4365 0.066 Uiso 1 1 calc R U . . .
C17 C 0.1986(6) 0.0398(5) 0.4702(5) 0.068(2) Uani 1 1 d . . . . .
H17 H 0.1551 0.0214 0.4633 0.082 Uiso 1 1 calc R U . . .
C18 C 0.1834(5) 0.1066(4) 0.4958(4) 0.0516(18) Uani 1 1 d . . . . .
H18 H 0.1294 0.1331 0.5063 0.062 Uiso 1 1 calc R U . . .
C19 C -0.0290(3) 0.2310(3) 0.7086(3) 0.0285(11) Uani 1 1 d . . . . .
C20 C -0.0465(3) 0.1565(3) 0.7406(3) 0.0368(13) Uani 1 1 d . . . . .
H20 H -0.0019 0.1182 0.7403 0.044 Uiso 1 1 calc R U . . .
C21 C -0.1276(4) 0.1368(4) 0.7727(3) 0.0430(15) Uani 1 1 d . . . . .
H21 H -0.1377 0.0852 0.7933 0.052 Uiso 1 1 calc R U . . .
C22 C -0.1932(3) 0.1908(4) 0.7752(3) 0.0439(15) Uani 1 1 d . . . . .
H22 H -0.2487 0.1770 0.7980 0.053 Uiso 1 1 calc R U . . .
C23 C -0.1782(3) 0.2657(4) 0.7441(3) 0.0405(14) Uani 1 1 d . . . . .
H23 H -0.2235 0.3036 0.7454 0.049 Uiso 1 1 calc R U . . .
C24 C -0.0970(3) 0.2853(3) 0.7111(3) 0.0337(12) Uani 1 1 d . . . . .
H24 H -0.0874 0.3368 0.6897 0.040 Uiso 1 1 calc R U . . .
C25 C 0.3093(3) 0.0248(4) 0.8680(3) 0.0401(15) Uani 1 1 d . . . . .
C26 C 0.3824(4) 0.0016(4) 0.8850(4) 0.0513(18) Uani 1 1 d . . . . .
H26 H 0.4070 0.0368 0.8965 0.062 Uiso 1 1 calc R U . . .
C27 C 0.4181(4) -0.0727(5) 0.8848(4) 0.061(2) Uani 1 1 d . . . . .
H27 H 0.4660 -0.0883 0.8978 0.073 Uiso 1 1 calc R U . . .
C28 C 0.3859(4) -0.1234(4) 0.8665(4) 0.054(2) Uani 1 1 d . . . . .
H28 H 0.4124 -0.1735 0.8654 0.065 Uiso 1 1 calc R U . . .
C29 C 0.3146(4) -0.1027(4) 0.8492(3) 0.0494(18) Uani 1 1 d . . . . .
H29 H 0.2916 -0.1383 0.8367 0.059 Uiso 1 1 calc R U . . .
C30 C 0.2772(4) -0.0283(4) 0.8506(3) 0.0412(15) Uani 1 1 d . . . . .
H30 H 0.2281 -0.0139 0.8391 0.049 Uiso 1 1 calc R U . . .
C31 C 0.0439(4) 0.1748(5) 1.0549(3) 0.0679(11) Uani 1 1 d . . . . .
C32 C -0.0326(4) 0.1904(5) 1.0459(3) 0.0679(11) Uani 1 1 d . . . . .
H32 H -0.0348 0.2167 1.0012 0.081 Uiso 1 1 calc R U . . .
C33 C -0.1059(4) 0.1688(5) 1.0997(3) 0.0679(11) Uani 1 1 d . . . . .
H33 H -0.1572 0.1789 1.0916 0.081 Uiso 1 1 calc R U . . .
C34 C -0.1028(4) 0.1323(5) 1.1657(3) 0.0679(11) Uani 1 1 d . . . . .
H34 H -0.1524 0.1166 1.2030 0.081 Uiso 1 1 calc R U . . .
C35 C -0.0281(4) 0.1186(5) 1.1773(3) 0.0679(11) Uani 1 1 d . . . . .
H35 H -0.0269 0.0953 1.2231 0.081 Uiso 1 1 calc R U . . .
C36 C 0.0452(4) 0.1388(5) 1.1225(3) 0.0679(11) Uani 1 1 d . . . . .
H36 H 0.0964 0.1282 1.1307 0.081 Uiso 1 1 calc R U . . .
C37 C 0.2762(3) 0.3512(5) 1.0429(4) 0.0590(13) Uani 0.5 1 d D . P A 1
C38 C 0.2545(5) 0.3082(4) 1.1115(5) 0.0590(13) Uani 0.5 1 d D . P A 1
H38A H 0.2310 0.2615 1.1223 0.071 Uiso 0.5 1 calc R U P A 1
C39 C 0.2675(6) 0.3337(5) 1.1642(4) 0.0590(13) Uani 0.5 1 d D . P A 1
H39A H 0.2528 0.3044 1.2109 0.071 Uiso 0.5 1 calc R U P A 1
C40 C 0.3021(5) 0.4022(5) 1.1483(4) 0.0590(13) Uani 0.5 1 d D . P A 1
H40A H 0.3109 0.4196 1.1842 0.071 Uiso 0.5 1 calc R U P A 1
C41 C 0.3238(6) 0.4453(5) 1.0797(5) 0.0590(13) Uani 0.5 1 d D . P A 1
H41A H 0.3473 0.4919 1.0689 0.071 Uiso 0.5 1 calc R U P A 1
C42 C 0.3108(5) 0.4198(5) 1.0270(4) 0.0590(13) Uani 0.5 1 d D . P A 1
H42A H 0.3255 0.4491 0.9803 0.071 Uiso 0.5 1 calc R U P A 1
C37' C 0.2558(4) 0.3280(3) 1.0595(4) 0.0590(13) Uani 0.5 1 d D . P A 2
C38' C 0.2018(5) 0.2998(5) 1.1272(4) 0.0590(13) Uani 0.5 1 d D . P A 2
H38B H 0.1610 0.2679 1.1330 0.071 Uiso 0.5 1 calc R U P A 2
C39' C 0.2076(6) 0.3184(6) 1.1861(4) 0.0590(13) Uani 0.5 1 d D . P A 2
H39B H 0.1708 0.2992 1.2321 0.071 Uiso 0.5 1 calc R U P A 2
C40' C 0.2674(6) 0.3653(5) 1.1775(4) 0.0590(13) Uani 0.5 1 d D . P A 2
H40B H 0.2713 0.3780 1.2177 0.071 Uiso 0.5 1 calc R U P A 2
C41' C 0.3215(6) 0.3934(5) 1.1099(5) 0.0590(13) Uani 0.5 1 d D . P A 2
H41B H 0.3623 0.4253 1.1040 0.071 Uiso 0.5 1 calc R U P A 2
C42' C 0.3157(5) 0.3747(5) 1.0510(4) 0.0590(13) Uani 0.5 1 d D . P A 2
H42B H 0.3525 0.3939 1.0050 0.071 Uiso 0.5 1 calc R U P A 2
C43 C 0.4655(3) 0.2668(4) 0.7886(3) 0.0369(14) Uani 1 1 d . . . . .
C44 C 0.4982(4) 0.3345(5) 0.7463(3) 0.0549(19) Uani 1 1 d . . . . .
H44 H 0.4623 0.3801 0.7453 0.066 Uiso 1 1 calc R U . . .
C45 C 0.5835(4) 0.3361(5) 0.7053(4) 0.064(2) Uani 1 1 d . . . . .
H45 H 0.6046 0.3827 0.6772 0.077 Uiso 1 1 calc R U . . .
C46 C 0.6356(4) 0.2719(5) 0.7057(4) 0.058(2) Uani 1 1 d . . . . .
H46 H 0.6931 0.2736 0.6780 0.070 Uiso 1 1 calc R U . . .
C47 C 0.6057(4) 0.2034(5) 0.7464(4) 0.056(2) Uani 1 1 d . . . . .
H47 H 0.6423 0.1582 0.7458 0.067 Uiso 1 1 calc R U . . .
C48 C 0.5212(4) 0.2012(4) 0.7884(4) 0.0471(16) Uani 1 1 d . . . . .
H48 H 0.5014 0.1544 0.8172 0.056 Uiso 1 1 calc R U . . .
C49 C 0.3888(4) 0.4718(3) 0.6146(3) 0.0354(13) Uani 1 1 d . . . . .
H49 H 0.3311 0.4862 0.6356 0.042 Uiso 1 1 calc R U . . .
C50 C 0.4465(5) 0.5217(4) 0.6058(3) 0.0503(18) Uani 1 1 d . . . . .
H50 H 0.4278 0.5690 0.6206 0.060 Uiso 1 1 calc R U . . .
C51 C 0.5298(5) 0.5017(4) 0.5759(3) 0.0543(19) Uani 1 1 d . . . . .
H51 H 0.5692 0.5354 0.5690 0.065 Uiso 1 1 calc R U . . .
C52 C 0.5567(4) 0.4309(4) 0.5553(3) 0.0455(16) Uani 1 1 d . . . . .
C53 C 0.6423(4) 0.4044(5) 0.5245(4) 0.056(2) Uani 1 1 d . . . . .
H53 H 0.6843 0.4355 0.5173 0.067 Uiso 1 1 calc R U . . .
C54 C 0.6640(4) 0.3372(5) 0.5060(3) 0.055(2) Uani 1 1 d . . . . .
H54 H 0.7214 0.3209 0.4863 0.066 Uiso 1 1 calc R U . . .
C55 C 0.6023(4) 0.2879(4) 0.5151(3) 0.0413(15) Uani 1 1 d . . . . .
C56 C 0.6215(4) 0.2171(5) 0.4962(3) 0.0506(18) Uani 1 1 d . . . . .
H56 H 0.6780 0.1979 0.4770 0.061 Uiso 1 1 calc R U . . .
C57 C 0.5587(4) 0.1750(4) 0.5054(3) 0.0461(16) Uani 1 1 d . . . . .
H57 H 0.5711 0.1264 0.4929 0.055 Uiso 1 1 calc R U . . .
C58 C 0.4766(4) 0.2051(4) 0.5335(3) 0.0377(13) Uani 1 1 d . . . . .
H58 H 0.4334 0.1759 0.5396 0.045 Uiso 1 1 calc R U . . .
C59 C 0.5175(3) 0.3138(3) 0.5442(3) 0.0322(12) Uani 1 1 d . . . . .
C60 C 0.4946(3) 0.3844(3) 0.5656(3) 0.0314(12) Uani 1 1 d . . . . .
C61 C 0.4451(3) 0.1166(3) 0.6980(3) 0.0320(12) Uani 1 1 d . . . . .
H61 H 0.4443 0.1672 0.7030 0.038 Uiso 1 1 calc R U . . .
C62 C 0.5148(3) 0.0660(4) 0.6992(3) 0.0385(13) Uani 1 1 d . . . . .
H62 H 0.5599 0.0820 0.7058 0.046 Uiso 1 1 calc R U . . .
C63 C 0.5182(4) -0.0066(4) 0.6909(3) 0.0421(15) Uani 1 1 d . . . . .
H63 H 0.5653 -0.0415 0.6919 0.051 Uiso 1 1 calc R U . . .
C64 C 0.4512(3) -0.0288(3) 0.6809(3) 0.0341(12) Uani 1 1 d . . . . .
C65 C 0.4501(4) -0.1031(4) 0.6698(3) 0.0441(15) Uani 1 1 d . . . . .
H65 H 0.4965 -0.1395 0.6692 0.053 Uiso 1 1 calc R U . . .
C66 C 0.3849(4) -0.1221(4) 0.6604(3) 0.0425(15) Uani 1 1 d . . . . .
H66 H 0.3862 -0.1716 0.6527 0.051 Uiso 1 1 calc R U . . .
C67 C 0.3135(4) -0.0695(3) 0.6615(3) 0.0350(13) Uani 1 1 d . . . . .
C68 C 0.2442(4) -0.0859(3) 0.6500(3) 0.0355(13) Uani 1 1 d . . . . .
H68 H 0.2434 -0.1339 0.6402 0.043 Uiso 1 1 calc R U . . .
C69 C 0.1777(4) -0.0319(3) 0.6530(3) 0.0341(12) Uani 1 1 d . . . . .
H69 H 0.1308 -0.0417 0.6448 0.041 Uiso 1 1 calc R U . . .
C70 C 0.1806(3) 0.0380(3) 0.6686(3) 0.0286(11) Uani 1 1 d . . . . .
H70 H 0.1337 0.0744 0.6720 0.034 Uiso 1 1 calc R U . . .
C71 C 0.3117(3) 0.0042(3) 0.6736(3) 0.0305(11) Uani 1 1 d . . . . .
C72 C 0.3829(3) 0.0248(3) 0.6818(3) 0.0295(11) Uani 1 1 d . . . . .
C73 C 0.0316(4) 0.0751(4) 0.8944(4) 0.0511(18) Uani 1 1 d . . . . .
H73 H 0.0887 0.0565 0.8787 0.061 Uiso 1 1 calc R U . . .
C74 C -0.0277(5) 0.0228(5) 0.9311(4) 0.073(3) Uani 1 1 d . . . . .
H74 H -0.0109 -0.0301 0.9390 0.088 Uiso 1 1 calc R U . . .
C75 C -0.1099(4) 0.0481(5) 0.9555(4) 0.071(3) Uani 1 1 d . . . . .
H75 H -0.1507 0.0132 0.9818 0.085 Uiso 1 1 calc R U . . .
C76 C -0.1334(4) 0.1254(5) 0.9415(3) 0.060(2) Uani 1 1 d . . . . .
C77 C -0.2183(4) 0.1587(6) 0.9659(3) 0.074(3) Uani 1 1 d . . . . .
H77 H -0.2612 0.1265 0.9941 0.089 Uiso 1 1 calc R U . . .
C78 C -0.2385(4) 0.2330(6) 0.9504(3) 0.073(3) Uani 1 1 d . . . . .
H78 H -0.2952 0.2525 0.9673 0.088 Uiso 1 1 calc R U . . .
C79 C -0.1757(4) 0.2846(5) 0.9083(3) 0.055(2) Uani 1 1 d . . . . .
C80 C -0.1931(4) 0.3627(5) 0.8877(4) 0.062(2) Uani 1 1 d . . . . .
H80 H -0.2489 0.3851 0.9023 0.074 Uiso 1 1 calc R U . . .
C81 C -0.1296(4) 0.4068(5) 0.8465(4) 0.057(2) Uani 1 1 d . . . . .
H81 H -0.1408 0.4599 0.8321 0.069 Uiso 1 1 calc R U . . .
C82 C -0.0469(4) 0.3726(4) 0.8256(3) 0.0412(15) Uani 1 1 d . . . . .
H82 H -0.0031 0.4036 0.7967 0.049 Uiso 1 1 calc R U . . .
C83 C -0.0910(3) 0.2550(4) 0.8842(3) 0.0433(16) Uani 1 1 d . . . . .
C84 C -0.0706(3) 0.1757(4) 0.9023(3) 0.0459(17) Uani 1 1 d . . . . .
C85 C -0.0021(4) 0.3941(4) 0.9504(3) 0.0454(17) Uani 1 1 d . . . . .
H85 H 0.0020 0.3404 0.9648 0.054 Uiso 1 1 calc R U . . .
C86 C -0.0781(4) 0.4356(5) 0.9803(4) 0.0541(19) Uani 1 1 d . . . . .
H86 H -0.1241 0.4100 1.0144 0.065 Uiso 1 1 calc R U . . .
C87 C -0.0857(4) 0.5129(5) 0.9603(4) 0.058(2) Uani 1 1 d . . . . .
H87 H -0.1370 0.5414 0.9796 0.070 Uiso 1 1 calc R U . . .
C88 C -0.0161(5) 0.5497(4) 0.9104(4) 0.057(2) Uani 1 1 d . . . . .
C89 C -0.0152(6) 0.6290(5) 0.8900(4) 0.072(3) Uani 1 1 d . . . . .
H89 H -0.0649 0.6601 0.9083 0.087 Uiso 1 1 calc R U . . .
C90 C 0.0525(7) 0.6619(5) 0.8463(5) 0.073(3) Uani 1 1 d . . . . .
H90 H 0.0503 0.7157 0.8340 0.088 Uiso 1 1 calc R U . . .
C91 C 0.1296(6) 0.6173(5) 0.8171(4) 0.061(2) Uani 1 1 d . . . . .
C92 C 0.2060(7) 0.6477(5) 0.7715(5) 0.074(3) Uani 1 1 d . . . . .
H92 H 0.2082 0.7012 0.7570 0.088 Uiso 1 1 calc R U . . .
C93 C 0.2762(6) 0.6000(5) 0.7486(5) 0.070(2) Uani 1 1 d . . . . .
H93 H 0.3276 0.6198 0.7186 0.084 Uiso 1 1 calc R U . . .
C94 C 0.2713(5) 0.5223(5) 0.7698(4) 0.0556(19) Uani 1 1 d . . . . .
H94 H 0.3203 0.4897 0.7532 0.067 Uiso 1 1 calc R U . . .
C95 C 0.1321(5) 0.5379(4) 0.8353(4) 0.0516(18) Uani 1 1 d . . . . .
C96 C 0.0579(4) 0.5031(4) 0.8838(3) 0.0462(17) Uani 1 1 d . . . . .
O19 O 0.4183(5) 0.6039(5) 0.0243(5) 0.0927(16) Uani 0.7 1 d D . P B 1
N9 N 0.4575(4) 0.7096(4) 0.0379(4) 0.0927(16) Uani 0.7 1 d D . P B 1
C97 C 0.4556(5) 0.6610(5) 0.0006(4) 0.0927(16) Uani 0.7 1 d D . P B 1
H97A H 0.4858 0.6715 -0.0488 0.111 Uiso 0.7 1 calc R U P B 1
C98 C 0.5037(7) 0.7759(5) 0.0048(6) 0.0927(16) Uani 0.7 1 d D . P B 1
H98A H 0.4978 0.8045 0.0408 0.139 Uiso 0.7 1 calc R U P B 1
H98B H 0.4818 0.8081 -0.0307 0.139 Uiso 0.7 1 calc R U P B 1
H98C H 0.5626 0.7598 -0.0180 0.139 Uiso 0.7 1 calc R U P B 1
C99 C 0.4132(7) 0.6982(7) 0.1137(4) 0.0927(16) Uani 0.7 1 d D . P B 1
H99A H 0.4218 0.7394 0.1321 0.139 Uiso 0.7 1 calc R U P B 1
H99B H 0.4342 0.6495 0.1366 0.139 Uiso 0.7 1 calc R U P B 1
H99C H 0.3536 0.6978 0.1236 0.139 Uiso 0.7 1 calc R U P B 1
O19' O 0.5015(11) 0.5888(9) 0.0711(10) 0.0927(16) Uani 0.3 1 d D . P C 2
N9' N 0.4703(8) 0.7153(9) 0.0388(8) 0.0927(16) Uani 0.3 1 d D . P C 2
C97' C 0.4705(9) 0.6509(9) 0.0851(7) 0.0927(16) Uani 0.3 1 d D . P C 2
H97B H 0.4440 0.6533 0.1338 0.111 Uiso 0.3 1 calc R U P C 2
C98' C 0.4313(14) 0.7860(10) 0.0618(13) 0.0927(16) Uani 0.3 1 d D . P C 2
H98D H 0.4372 0.8271 0.0204 0.139 Uiso 0.3 1 calc R U P C 2
H98E H 0.4582 0.7975 0.0914 0.139 Uiso 0.3 1 calc R U P C 2
H98F H 0.3721 0.7812 0.0892 0.139 Uiso 0.3 1 calc R U P C 2
C99' C 0.5090(16) 0.7178(12) -0.0366(8) 0.0927(16) Uani 0.3 1 d D . P C 2
H99D H 0.5025 0.7699 -0.0621 0.139 Uiso 0.3 1 calc R U P C 2
H99E H 0.4824 0.6844 -0.0506 0.139 Uiso 0.3 1 calc R U P C 2
H99F H 0.5684 0.7007 -0.0481 0.139 Uiso 0.3 1 calc R U P C 2
O20 O 0.3090(8) 0.7567(7) 0.8081(7) 0.0894(17) Uani 0.4 1 d D . P D 1
N10 N 0.3709(6) 0.6447(6) 0.8492(6) 0.0894(17) Uani 0.4 1 d D . P D 1
C100 C 0.3692(7) 0.7095(7) 0.8035(6) 0.0894(17) Uani 0.4 1 d D . P D 1
H11W H 0.4187 0.7201 0.7641 0.107 Uiso 0.4 1 calc R U P D 1
C101 C 0.4453(8) 0.5923(9) 0.8393(10) 0.0894(17) Uani 0.4 1 d D . P D 1
H10A H 0.4345 0.5478 0.8780 0.134 Uiso 0.4 1 calc R U P D 1
H10B H 0.4907 0.6174 0.8391 0.134 Uiso 0.4 1 calc R U P D 1
H10C H 0.4612 0.5761 0.7941 0.134 Uiso 0.4 1 calc R U P D 1
C102 C 0.2982(9) 0.6240(10) 0.9110(8) 0.0894(17) Uani 0.4 1 d D . P D 1
H10D H 0.3109 0.5745 0.9382 0.134 Uiso 0.4 1 calc R U P D 1
H10E H 0.2520 0.6211 0.8959 0.134 Uiso 0.4 1 calc R U P D 1
H10F H 0.2823 0.6624 0.9405 0.134 Uiso 0.4 1 calc R U P D 1
O20A O 0.6168(6) 0.4258(6) -0.0057(5) 0.0894(17) Uani 0.6 1 d D . P E 2
N10A N 0.6214(5) 0.4783(5) 0.0807(4) 0.0894(17) Uani 0.6 1 d D . P E 2
C10A C 0.5835(5) 0.4597(5) 0.0433(5) 0.0894(17) Uani 0.6 1 d D . P E 2
H11X H 0.5254 0.4739 0.0556 0.107 Uiso 0.6 1 calc R U P E 2
C10B C 0.5762(7) 0.5185(8) 0.1380(6) 0.0894(17) Uani 0.6 1 d D . P E 2
H10G H 0.6146 0.5270 0.1592 0.134 Uiso 0.6 1 calc R U P E 2
H10H H 0.5324 0.4883 0.1739 0.134 Uiso 0.6 1 calc R U P E 2
H10I H 0.5511 0.5676 0.1195 0.134 Uiso 0.6 1 calc R U P E 2
C10C C 0.7100(5) 0.4589(10) 0.0657(8) 0.0894(17) Uani 0.6 1 d D . P E 2
H10J H 0.7269 0.4770 0.0985 0.134 Uiso 0.6 1 calc R U P E 2
H10K H 0.7407 0.4829 0.0170 0.134 Uiso 0.6 1 calc R U P E 2
H10L H 0.7223 0.4036 0.0714 0.134 Uiso 0.6 1 calc R U P E 2
O21 O 0.0161(7) 0.7645(5) 0.5330(6) 0.102(3) Uani 0.5 1 d D . P . .
N11 N 0.0491(6) 0.6564(5) 0.4889(5) 0.102(3) Uani 0.5 1 d D . P . .
C103 C -0.0028(6) 0.7095(5) 0.5208(5) 0.102(3) Uani 0.5 1 d D . P . .
H11Y H -0.0606 0.7043 0.5355 0.122 Uiso 0.5 1 calc R U P . .
C104 C 0.0184(9) 0.5934(6) 0.4775(8) 0.102(3) Uani 0.5 1 d D . P . .
H10M H 0.0655 0.5600 0.4535 0.152 Uiso 0.5 1 calc R U P . .
H10N H -0.0162 0.6130 0.4481 0.152 Uiso 0.5 1 calc R U P . .
H10O H -0.0149 0.5648 0.5231 0.152 Uiso 0.5 1 calc R U P . .
C105 C 0.1386(6) 0.6584(7) 0.4641(8) 0.102(3) Uani 0.5 1 d D . P . .
H10P H 0.1661 0.6144 0.4422 0.152 Uiso 0.5 1 calc R U P . .
H10Q H 0.1558 0.6569 0.5041 0.152 Uiso 0.5 1 calc R U P . .
H10R H 0.1543 0.7052 0.4292 0.152 Uiso 0.5 1 calc R U P . .
O22 O 0.5720(7) 0.7299(6) 0.7026(7) 0.0809(15) Uani 0.5 1 d D . P F 1
N12 N 0.6581(5) 0.7972(5) 0.7197(5) 0.0809(15) Uani 0.5 1 d D . P F 1
C106 C 0.6365(6) 0.7603(5) 0.6826(5) 0.0809(15) Uani 0.5 1 d D . P F 1
H11Z H 0.6744 0.7572 0.6363 0.097 Uiso 0.5 1 calc R U P F 1
C107 C 0.7365(7) 0.8313(8) 0.6905(8) 0.0809(15) Uani 0.5 1 d D . P F 1
H10S H 0.7415 0.8560 0.7254 0.121 Uiso 0.5 1 calc R U P F 1
H10T H 0.7381 0.8692 0.6477 0.121 Uiso 0.5 1 calc R U P F 1
H10U H 0.7827 0.7919 0.6788 0.121 Uiso 0.5 1 calc R U P F 1
C108 C 0.6046(8) 0.8051(9) 0.7908(6) 0.0809(15) Uani 0.5 1 d D . P F 1
H10V H 0.6310 0.8340 0.8095 0.121 Uiso 0.5 1 calc R U P F 1
H10W H 0.5955 0.7547 0.8211 0.121 Uiso 0.5 1 calc R U P F 1
H10X H 0.5510 0.8321 0.7900 0.121 Uiso 0.5 1 calc R U P F 1
O22A O 0.4595(7) 0.6774(6) 0.6553(6) 0.0809(15) Uani 0.5 1 d D . P G 2
N12A N 0.5510(6) 0.7017(5) 0.6996(5) 0.0809(15) Uani 0.5 1 d D . P G 2
C10D C 0.5253(6) 0.6984(5) 0.6481(5) 0.0809(15) Uani 0.5 1 d D . P G 2
H12A H 0.5619 0.7140 0.6011 0.097 Uiso 0.5 1 calc R U P G 2
C10E C 0.6312(7) 0.7280(9) 0.6841(9) 0.0809(15) Uani 0.5 1 d D . P G 2
H10Y H 0.6393 0.7265 0.7285 0.121 Uiso 0.5 1 calc R U P G 2
H10Z H 0.6331 0.7802 0.6570 0.121 Uiso 0.5 1 calc R U P G 2
H11A H 0.6755 0.6950 0.6565 0.121 Uiso 0.5 1 calc R U P G 2
C10F C 0.5002(9) 0.6794(10) 0.7734(5) 0.0809(15) Uani 0.5 1 d D . P G 2
H11B H 0.5295 0.6858 0.8033 0.121 Uiso 0.5 1 calc R U P G 2
H11C H 0.4896 0.6260 0.7831 0.121 Uiso 0.5 1 calc R U P G 2
H11D H 0.4472 0.7112 0.7836 0.121 Uiso 0.5 1 calc R U P G 2
O23 O 0.0472(11) 1.0467(7) 0.3266(10) 0.086(2) Uani 0.3 1 d D . P H 1
N13 N 0.1054(8) 0.9364(7) 0.3747(7) 0.086(2) Uani 0.3 1 d D . P H 1
C109 C 0.1076(9) 1.0021(7) 0.3296(7) 0.086(2) Uani 0.3 1 d D . P H 1
H12B H 0.1606 1.0157 0.2967 0.103 Uiso 0.3 1 calc R U P H 1
C110 C 0.1806(11) 0.8874(10) 0.3741(13) 0.086(2) Uani 0.3 1 d D . P H 1
H11E H 0.1664 0.8418 0.4110 0.129 Uiso 0.3 1 calc R U P H 1
H11F H 0.2183 0.9144 0.3828 0.129 Uiso 0.3 1 calc R U P H 1
H11G H 0.2079 0.8727 0.3279 0.129 Uiso 0.3 1 calc R U P H 1
C111 C 0.0272(11) 0.9110(11) 0.4268(11) 0.086(2) Uani 0.3 1 d D . P H 1
H11H H 0.0377 0.8616 0.4553 0.129 Uiso 0.3 1 calc R U P H 1
H11I H -0.0098 0.9063 0.4027 0.129 Uiso 0.3 1 calc R U P H 1
H11J H 0.0008 0.9480 0.4576 0.129 Uiso 0.3 1 calc R U P H 1
O24 O 0.3497(10) -0.0029(9) 0.2164(8) 0.086(2) Uani 0.33 1 d D . P I 2
N14 N 0.3310(7) 0.0381(7) 0.1109(7) 0.086(2) Uani 0.33 1 d D . P I 2
C112 C 0.3552(8) -0.0127(7) 0.1588(8) 0.086(2) Uani 0.33 1 d D . P I 2
H12C H 0.3789 -0.0609 0.1474 0.103 Uiso 0.33 1 calc R U P I 2
C113 C 0.3404(14) 0.0205(11) 0.0440(8) 0.086(2) Uani 0.33 1 d D . P I 2
H11K H 0.3179 0.0643 0.0163 0.129 Uiso 0.33 1 calc R U P I 2
H11L H 0.3101 -0.0235 0.0527 0.129 Uiso 0.33 1 calc R U P I 2
H11M H 0.3995 0.0089 0.0177 0.129 Uiso 0.33 1 calc R U P I 2
C114 C 0.2941(16) 0.1132(8) 0.1236(11) 0.086(2) Uani 0.33 1 d D . P I 2
H11N H 0.2803 0.1425 0.0826 0.129 Uiso 0.33 1 calc R U P I 2
H11O H 0.3337 0.1391 0.1312 0.129 Uiso 0.33 1 calc R U P I 2
H11P H 0.2433 0.1088 0.1656 0.129 Uiso 0.33 1 calc R U P I 2
O25 O 0.8266(7) 0.1849(8) 0.4347(8) 0.086(2) Uani 0.37 1 d D . P J 3
N15 N 0.9646(7) 0.1619(6) 0.3740(7) 0.086(2) Uani 0.37 1 d D . P J 3
C115 C 0.8984(8) 0.1681(6) 0.4314(7) 0.086(2) Uani 0.37 1 d D . P J 3
H12D H 0.9081 0.1585 0.4747 0.103 Uiso 0.37 1 calc R U P J 3
C116 C 1.0473(7) 0.1414(11) 0.3779(11) 0.086(2) Uani 0.37 1 d D . P J 3
H11Q H 1.0881 0.1396 0.3305 0.129 Uiso 0.37 1 calc R U P J 3
H11R H 1.0488 0.0914 0.4087 0.129 Uiso 0.37 1 calc R U P J 3
H11S H 1.0606 0.1793 0.3973 0.129 Uiso 0.37 1 calc R U P J 3
C117 C 0.9577(10) 0.1752(12) 0.3047(7) 0.086(2) Uani 0.37 1 d D . P J 3
H11T H 1.0131 0.1679 0.2692 0.129 Uiso 0.37 1 calc R U P J 3
H11U H 0.9335 0.2273 0.2934 0.129 Uiso 0.37 1 calc R U P J 3
H11V H 0.9218 0.1394 0.3048 0.129 Uiso 0.37 1 calc R U P J 3


_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 O17 1.873(3) . ?
Mn1 O10 1.906(3) . ?
Mn1 O9 1.939(3) . ?
Mn1 O11 2.147(3) . ?
Mn1 N2 2.174(4) . ?
Mn1 N1 2.273(4) . ?
Mn1 Mn2 3.1885(10) . ?
Mn2 O12 2.133(3) . ?
Mn2 O13 2.136(3) . ?
Mn2 O17 2.169(3) . ?
Mn2 O11 2.227(3) . ?
Mn2 N3 2.309(4) . ?
Mn2 N4 2.322(4) . ?
Mn2 Mn3 3.1836(10) . ?
Mn3 O12 2.110(4) . ?
Mn3 O18 2.171(4) . ?
Mn3 O13 2.175(3) . ?
Mn3 O14 2.193(4) . ?
Mn3 N5 2.310(5) . ?
Mn3 N6 2.355(4) . ?
Mn3 Mn4 3.2015(13) . ?
Mn4 O18 1.870(4) . ?
Mn4 O15 1.894(4) . ?
Mn4 O16 1.933(4) . ?
Mn4 N7 2.164(5) . ?
Mn4 O14 2.169(4) . ?
Mn4 N8 2.305(6) . ?
Si1 O9 1.594(3) . ?
Si1 O4 1.633(4) . ?
Si1 O1 1.649(4) . ?
Si1 C1 1.859(6) . ?
Si2 O10 1.607(4) . ?
Si2 O2 1.639(4) . ?
Si2 O1 1.640(4) . ?
Si2 C7 1.860(5) . ?
Si3 O11 1.602(3) . ?
Si3 O3 1.641(4) . ?
Si3 O2 1.646(4) . ?
Si3 C13 1.860(5) . ?
Si4 O12 1.592(4) . ?
Si4 O4 1.638(4) . ?
Si4 O3 1.643(4) . ?
Si4 C19 1.864(5) . ?
Si5 O13 1.596(4) . ?
Si5 O8 1.631(4) . ?
Si5 O5 1.656(4) . ?
Si5 C25 1.870(6) . ?
Si6 O14 1.596(4) . ?
Si6 O6 1.631(5) . ?
Si6 O5 1.637(5) . ?
Si6 C31 1.868(7) . ?
Si7 O15 1.612(5) . ?
Si7 O7 1.641(4) . ?
Si7 O6 1.648(6) . ?
Si7 C37' 1.865(7) . ?
Si7 C37 1.939(7) . ?
Si8 O16 1.601(4) . ?
Si8 O8 1.629(5) . ?
Si8 O7 1.642(4) . ?
Si8 C43 1.846(6) . ?
O17 H17O 0.9000 . ?
O18 H18O 0.9001 . ?
N1 C49 1.325(7) . ?
N1 C60 1.353(7) . ?
N2 C58 1.322(8) . ?
N2 C59 1.364(7) . ?
N3 C61 1.327(7) . ?
N3 C72 1.356(7) . ?
N4 C70 1.321(7) . ?
N4 C71 1.356(7) . ?
N5 C73 1.319(9) . ?
N5 C84 1.370(7) . ?
N6 C82 1.319(8) . ?
N6 C83 1.352(8) . ?
N7 C85 1.327(9) . ?
N7 C96 1.348(9) . ?
N8 C94 1.307(10) . ?
N8 C95 1.363(8) . ?
C1 C2 1.387(9) . ?
C1 C6 1.390(8) . ?
C2 C3 1.404(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(9) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.372(8) . ?
C7 C8 1.391(8) . ?
C8 C9 1.384(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.362(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.343(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.385(8) . ?
C13 C14 1.395(7) . ?
C14 C15 1.378(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.357(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(9) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.391(8) . ?
C19 C24 1.398(8) . ?
C20 C21 1.385(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.365(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.377(10) . ?
C25 C26 1.416(8) . ?
C26 C27 1.389(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.353(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.402(9) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.387(10) . ?
C31 C36 1.407(9) . ?
C32 C33 1.386(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.395(3) . ?
C37 C42 1.396(3) . ?
C38 C39 1.395(3) . ?
C38 H38A 0.9500 . ?
C39 C40 1.395(3) . ?
C39 H39A 0.9500 . ?
C40 C41 1.395(3) . ?
C40 H40A 0.9500 . ?
C41 C42 1.395(3) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C37' C42' 1.394(3) . ?
C37' C38' 1.396(3) . ?
C38' C39' 1.395(3) . ?
C38' H38B 0.9500 . ?
C39' C40' 1.395(3) . ?
C39' H39B 0.9500 . ?
C40' C41' 1.396(3) . ?
C40' H40B 0.9500 . ?
C41' C42' 1.395(3) . ?
C41' H41B 0.9500 . ?
C42' H42B 0.9500 . ?
C43 C44 1.400(10) . ?
C43 C48 1.402(8) . ?
C44 C45 1.408(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.351(11) . ?
C45 H45 0.9500 . ?
C46 C47 1.388(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.401(9) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.404(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.368(11) . ?
C50 H50 0.9500 . ?
C51 C52 1.407(11) . ?
C51 H51 0.9500 . ?
C52 C60 1.412(8) . ?
C52 C53 1.430(10) . ?
C53 C54 1.324(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.451(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.389(10) . ?
C55 C59 1.412(8) . ?
C56 C57 1.375(10) . ?
C56 H56 0.9500 . ?
C57 C58 1.394(8) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.409(9) . ?
C61 C62 1.395(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.365(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.402(9) . ?
C63 H63 0.9500 . ?
C64 C72 1.399(7) . ?
C64 C65 1.433(9) . ?
C65 C66 1.339(10) . ?
C65 H65 0.9500 . ?
C66 C67 1.429(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.410(9) . ?
C67 C71 1.421(8) . ?
C68 C69 1.375(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.404(8) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C72 1.438(8) . ?
C73 C74 1.398(9) . ?
C73 H73 0.9500 . ?
C74 C75 1.362(11) . ?
C74 H74 0.9500 . ?
C75 C76 1.389(12) . ?
C75 H75 0.9500 . ?
C76 C84 1.420(9) . ?
C76 C77 1.444(10) . ?
C77 C78 1.330(13) . ?
C77 H77 0.9500 . ?
C78 C79 1.444(12) . ?
C78 H78 0.9500 . ?
C79 C80 1.397(12) . ?
C79 C83 1.420(7) . ?
C80 C81 1.366(12) . ?
C80 H80 0.9500 . ?
C81 C82 1.414(8) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 C84 1.419(10) . ?
C85 C86 1.403(8) . ?
C85 H85 0.9500 . ?
C86 C87 1.367(11) . ?
C86 H86 0.9500 . ?
C87 C88 1.411(12) . ?
C87 H87 0.9500 . ?
C88 C89 1.405(12) . ?
C88 C96 1.414(9) . ?
C89 C90 1.323(14) . ?
C89 H89 0.9500 . ?
C90 C91 1.442(11) . ?
C90 H90 0.9500 . ?
C91 C95 1.402(11) . ?
C91 C92 1.424(13) . ?
C92 C93 1.369(12) . ?
C92 H92 0.9500 . ?
C93 C94 1.385(11) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C95 C96 1.442(11) . ?
O19 C97 1.223(3) . ?
N9 C97 1.327(3) . ?
N9 C98 1.448(3) . ?
N9 C99 1.451(3) . ?
C97 H97A 0.9500 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
O19' C97' 1.219(3) . ?
N9' C97' 1.326(3) . ?
N9' C99' 1.450(3) . ?
N9' C98' 1.451(3) . ?
C97' H97B 0.9500 . ?
C98' H98D 0.9800 . ?
C98' H98E 0.9800 . ?
C98' H98F 0.9800 . ?
C99' H99D 0.9800 . ?
C99' H99E 0.9800 . ?
C99' H99F 0.9800 . ?
O20 C100 1.223(3) . ?
N10 C100 1.328(3) . ?
N10 C101 1.448(3) . ?
N10 C102 1.450(3) . ?
C100 H11W 0.9500 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
O20A C10A 1.222(3) . ?
N10A C10A 1.327(3) . ?
N10A C10B 1.449(3) . ?
N10A C10C 1.451(3) . ?
C10A H11X 0.9500 . ?
C10B H10G 0.9800 . ?
C10B H10H 0.9800 . ?
C10B H10I 0.9800 . ?
C10C H10J 0.9800 . ?
C10C H10K 0.9800 . ?
C10C H10L 0.9800 . ?
O21 C103 1.219(3) . ?
N11 C103 1.324(3) . ?
N11 C105 1.450(3) . ?
N11 C104 1.452(3) . ?
C103 H11Y 0.9500 . ?
C104 H10M 0.9800 . ?
C104 H10N 0.9800 . ?
C104 H10O 0.9800 . ?
C105 H10P 0.9800 . ?
C105 H10Q 0.9800 . ?
C105 H10R 0.9800 . ?
O22 C106 1.222(3) . ?
N12 C106 1.326(3) . ?
N12 C108 1.449(3) . ?
N12 C107 1.451(3) . ?
C106 H11Z 0.9500 . ?
C107 H10S 0.9800 . ?
C107 H10T 0.9800 . ?
C107 H10U 0.9800 . ?
C108 H10V 0.9800 . ?
C108 H10W 0.9800 . ?
C108 H10X 0.9800 . ?
O22A C10D 1.219(3) . ?
N12A C10D 1.325(3) . ?
N12A C10F 1.450(3) . ?
N12A C10E 1.452(3) . ?
C10D H12A 0.9500 . ?
C10E H10Y 0.9800 . ?
C10E H10Z 0.9800 . ?
C10E H11A 0.9800 . ?
C10F H11B 0.9800 . ?
C10F H11C 0.9800 . ?
C10F H11D 0.9800 . ?
O23 C109 1.223(3) . ?
N13 C109 1.326(3) . ?
N13 C110 1.450(3) . ?
N13 C111 1.451(3) . ?
C109 H12B 0.9500 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C110 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C111 H11I 0.9800 . ?
C111 H11J 0.9800 . ?
O24 C112 1.221(3) . ?
N14 C112 1.327(3) . ?
N14 C113 1.448(3) . ?
N14 C114 1.451(3) . ?
C112 H12C 0.9500 . ?
C113 H11K 0.9800 . ?
C113 H11L 0.9800 . ?
C113 H11M 0.9800 . ?
C114 H11N 0.9800 . ?
C114 H11O 0.9800 . ?
C114 H11P 0.9800 . ?
O25 C115 1.214(3) . ?
N15 C115 1.324(3) . ?
N15 C117 1.450(3) . ?
N15 C116 1.451(3) . ?
C115 H12D 0.9500 . ?
C116 H11Q 0.9800 . ?
C116 H11R 0.9800 . ?
C116 H11S 0.9800 . ?
C117 H11T 0.9800 . ?
C117 H11U 0.9800 . ?
C117 H11V 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O17 Mn1 O10 174.40(16) . . ?
O17 Mn1 O9 91.08(14) . . ?
O10 Mn1 O9 93.71(15) . . ?
O17 Mn1 O11 84.36(14) . . ?
O10 Mn1 O11 91.72(14) . . ?
O9 Mn1 O11 103.10(14) . . ?
O17 Mn1 N2 87.40(15) . . ?
O10 Mn1 N2 88.60(16) . . ?
O9 Mn1 N2 166.69(16) . . ?
O11 Mn1 N2 89.91(15) . . ?
O17 Mn1 N1 92.54(15) . . ?
O10 Mn1 N1 90.13(15) . . ?
O9 Mn1 N1 92.89(16) . . ?
O11 Mn1 N1 163.74(15) . . ?
N2 Mn1 N1 73.99(17) . . ?
O17 Mn1 Mn2 41.33(10) . . ?
O10 Mn1 Mn2 135.46(11) . . ?
O9 Mn1 Mn2 91.61(11) . . ?
O11 Mn1 Mn2 44.19(9) . . ?
N2 Mn1 Mn2 95.93(12) . . ?
N1 Mn1 Mn2 133.73(11) . . ?
O12 Mn2 O13 79.75(13) . . ?
O12 Mn2 O17 106.20(13) . . ?
O13 Mn2 O17 95.71(14) . . ?
O12 Mn2 O11 88.96(12) . . ?
O13 Mn2 O11 163.64(13) . . ?
O17 Mn2 O11 75.99(12) . . ?
O12 Mn2 N3 166.97(15) . . ?
O13 Mn2 N3 94.68(14) . . ?
O17 Mn2 N3 85.98(15) . . ?
O11 Mn2 N3 98.70(14) . . ?
O12 Mn2 N4 98.27(15) . . ?
O13 Mn2 N4 102.86(15) . . ?
O17 Mn2 N4 151.53(14) . . ?
O11 Mn2 N4 90.36(13) . . ?
N3 Mn2 N4 71.31(16) . . ?
O12 Mn2 Mn3 41.10(9) . . ?
O13 Mn2 Mn3 42.88(9) . . ?
O17 Mn2 Mn3 90.14(9) . . ?
O11 Mn2 Mn3 122.02(9) . . ?
N3 Mn2 Mn3 136.77(11) . . ?
N4 Mn2 Mn3 118.12(11) . . ?
O12 Mn2 Mn1 93.96(9) . . ?
O13 Mn2 Mn1 126.27(11) . . ?
O17 Mn2 Mn1 34.76(9) . . ?
O11 Mn2 Mn1 42.22(9) . . ?
N3 Mn2 Mn1 98.80(11) . . ?
N4 Mn2 Mn1 130.75(10) . . ?
Mn3 Mn2 Mn1 102.11(3) . . ?
O12 Mn3 O18 96.68(13) . . ?
O12 Mn3 O13 79.38(13) . . ?
O18 Mn3 O13 111.57(14) . . ?
O12 Mn3 O14 163.24(14) . . ?
O18 Mn3 O14 75.88(15) . . ?
O13 Mn3 O14 89.33(14) . . ?
O12 Mn3 N5 93.65(16) . . ?
O18 Mn3 N5 154.81(16) . . ?
O13 Mn3 N5 92.87(16) . . ?
O14 Mn3 N5 99.29(17) . . ?
O12 Mn3 N6 98.16(14) . . ?
O18 Mn3 N6 85.13(17) . . ?
O13 Mn3 N6 163.26(17) . . ?
O14 Mn3 N6 96.15(15) . . ?
N5 Mn3 N6 70.66(19) . . ?
O12 Mn3 Mn2 41.65(9) . . ?
O18 Mn3 Mn2 94.27(10) . . ?
O13 Mn3 Mn2 41.93(9) . . ?
O14 Mn3 Mn2 122.96(10) . . ?
N5 Mn3 Mn2 108.56(14) . . ?
N6 Mn3 Mn2 139.58(11) . . ?
O12 Mn3 Mn4 126.47(10) . . ?
O18 Mn3 Mn4 34.43(9) . . ?
O13 Mn3 Mn4 97.80(10) . . ?
O14 Mn3 Mn4 42.50(11) . . ?
N5 Mn3 Mn4 139.69(14) . . ?
N6 Mn3 Mn4 96.90(14) . . ?
Mn2 Mn3 Mn4 105.17(3) . . ?
O18 Mn4 O15 173.74(19) . . ?
O18 Mn4 O16 91.83(15) . . ?
O15 Mn4 O16 93.59(16) . . ?
O18 Mn4 N7 88.39(16) . . ?
O15 Mn4 N7 86.73(17) . . ?
O16 Mn4 N7 171.2(2) . . ?
O18 Mn4 O14 82.91(16) . . ?
O15 Mn4 O14 92.9(2) . . ?
O16 Mn4 O14 101.66(16) . . ?
N7 Mn4 O14 87.12(19) . . ?
O18 Mn4 N8 94.36(17) . . ?
O15 Mn4 N8 88.1(2) . . ?
O16 Mn4 N8 97.06(19) . . ?
N7 Mn4 N8 74.1(2) . . ?
O14 Mn4 N8 161.15(17) . . ?
O18 Mn4 Mn3 41.04(12) . . ?
O15 Mn4 Mn3 135.60(17) . . ?
O16 Mn4 Mn3 91.08(12) . . ?
N7 Mn4 Mn3 94.85(15) . . ?
O14 Mn4 Mn3 43.07(10) . . ?
N8 Mn4 Mn3 135.03(13) . . ?
O9 Si1 O4 113.63(19) . . ?
O9 Si1 O1 109.43(19) . . ?
O4 Si1 O1 107.02(19) . . ?
O9 Si1 C1 111.4(2) . . ?
O4 Si1 C1 106.4(2) . . ?
O1 Si1 C1 108.7(2) . . ?
O10 Si2 O2 109.7(2) . . ?
O10 Si2 O1 111.34(19) . . ?
O2 Si2 O1 107.62(19) . . ?
O10 Si2 C7 113.8(2) . . ?
O2 Si2 C7 108.1(2) . . ?
O1 Si2 C7 106.0(2) . . ?
O11 Si3 O3 111.29(18) . . ?
O11 Si3 O2 110.62(18) . . ?
O3 Si3 O2 107.25(19) . . ?
O11 Si3 C13 114.0(2) . . ?
O3 Si3 C13 105.7(2) . . ?
O2 Si3 C13 107.6(2) . . ?
O12 Si4 O4 113.13(19) . . ?
O12 Si4 O3 109.81(19) . . ?
O4 Si4 O3 107.91(19) . . ?
O12 Si4 C19 110.7(2) . . ?
O4 Si4 C19 107.2(2) . . ?
O3 Si4 C19 107.9(2) . . ?
O13 Si5 O8 113.3(2) . . ?
O13 Si5 O5 110.8(2) . . ?
O8 Si5 O5 107.4(2) . . ?
O13 Si5 C25 112.2(3) . . ?
O8 Si5 C25 106.1(3) . . ?
O5 Si5 C25 106.7(2) . . ?
O14 Si6 O6 112.1(3) . . ?
O14 Si6 O5 109.2(2) . . ?
O6 Si6 O5 108.0(2) . . ?
O14 Si6 C31 112.7(3) . . ?
O6 Si6 C31 105.1(3) . . ?
O5 Si6 C31 109.6(4) . . ?
O15 Si7 O7 110.0(2) . . ?
O15 Si7 O6 110.6(2) . . ?
O7 Si7 O6 108.2(3) . . ?
O15 Si7 C37' 112.1(2) . . ?
O7 Si7 C37' 116.6(2) . . ?
O6 Si7 C37' 98.7(3) . . ?
O15 Si7 C37 104.1(3) . . ?
O7 Si7 C37 108.3(2) . . ?
O6 Si7 C37 115.5(3) . . ?
O16 Si8 O8 113.2(2) . . ?
O16 Si8 O7 110.5(2) . . ?
O8 Si8 O7 106.8(2) . . ?
O16 Si8 C43 112.6(3) . . ?
O8 Si8 C43 105.7(3) . . ?
O7 Si8 C43 107.7(2) . . ?
Si2 O1 Si1 126.4(2) . . ?
Si2 O2 Si3 126.4(2) . . ?
Si3 O3 Si4 128.5(2) . . ?
Si1 O4 Si4 135.3(2) . . ?
Si6 O5 Si5 125.1(3) . . ?
Si6 O6 Si7 128.2(3) . . ?
Si7 O7 Si8 123.3(2) . . ?
Si8 O8 Si5 142.9(2) . . ?
Si1 O9 Mn1 129.6(2) . . ?
Si2 O10 Mn1 120.50(19) . . ?
Si3 O11 Mn1 127.57(19) . . ?
Si3 O11 Mn2 124.05(18) . . ?
Mn1 O11 Mn2 93.59(13) . . ?
Si4 O12 Mn3 128.2(2) . . ?
Si4 O12 Mn2 130.1(2) . . ?
Mn3 O12 Mn2 97.26(14) . . ?
Si5 O13 Mn2 132.4(2) . . ?
Si5 O13 Mn3 125.1(2) . . ?
Mn2 O13 Mn3 95.19(13) . . ?
Si6 O14 Mn4 127.6(2) . . ?
Si6 O14 Mn3 127.4(3) . . ?
Mn4 O14 Mn3 94.43(14) . . ?
Si7 O15 Mn4 120.9(3) . . ?
Si8 O16 Mn4 127.4(2) . . ?
Mn1 O17 Mn2 103.91(15) . . ?
Mn1 O17 H17O 123.3 . . ?
Mn2 O17 H17O 114.0 . . ?
Mn4 O18 Mn3 104.53(17) . . ?
Mn4 O18 H18O 124.4 . . ?
Mn3 O18 H18O 110.8 . . ?
C49 N1 C60 119.0(5) . . ?
C49 N1 Mn1 127.1(4) . . ?
C60 N1 Mn1 113.7(4) . . ?
C58 N2 C59 118.4(5) . . ?
C58 N2 Mn1 125.1(4) . . ?
C59 N2 Mn1 116.5(4) . . ?
C61 N3 C72 118.0(5) . . ?
C61 N3 Mn2 124.7(4) . . ?
C72 N3 Mn2 117.0(3) . . ?
C70 N4 C71 118.0(5) . . ?
C70 N4 Mn2 125.9(4) . . ?
C71 N4 Mn2 116.1(4) . . ?
C73 N5 C84 118.7(6) . . ?
C73 N5 Mn3 124.4(4) . . ?
C84 N5 Mn3 116.9(4) . . ?
C82 N6 C83 118.5(5) . . ?
C82 N6 Mn3 125.5(4) . . ?
C83 N6 Mn3 115.8(4) . . ?
C85 N7 C96 117.9(6) . . ?
C85 N7 Mn4 123.7(5) . . ?
C96 N7 Mn4 118.3(5) . . ?
C94 N8 C95 118.6(7) . . ?
C94 N8 Mn4 128.8(5) . . ?
C95 N8 Mn4 112.5(5) . . ?
C2 C1 C6 117.2(6) . . ?
C2 C1 Si1 121.2(5) . . ?
C6 C1 Si1 121.6(4) . . ?
C1 C2 C3 121.2(7) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 119.4(7) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 120.8(7) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 118.6(7) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C5 C6 C1 122.6(6) . . ?
C5 C6 H6 118.7 . . ?
C1 C6 H6 118.7 . . ?
C12 C7 C8 115.0(5) . . ?
C12 C7 Si2 121.2(4) . . ?
C8 C7 Si2 123.8(4) . . ?
C9 C8 C7 121.1(6) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C10 C9 C8 121.4(7) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C9 118.6(6) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C10 C11 C12 120.2(6) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 123.5(6) . . ?
C7 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
C18 C13 C14 116.6(5) . . ?
C18 C13 Si3 121.5(4) . . ?
C14 C13 Si3 121.8(4) . . ?
C15 C14 C13 121.4(6) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C14 121.4(6) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 118.7(6) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C16 C17 C18 120.5(7) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 121.4(7) . . ?
C13 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C24 116.9(5) . . ?
C20 C19 Si4 120.1(4) . . ?
C24 C19 Si4 122.9(4) . . ?
C21 C20 C19 121.6(6) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C22 C21 C20 120.6(6) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 119.4(5) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C24 119.9(6) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 121.5(6) . . ?
C23 C24 H24 119.2 . . ?
C19 C24 H24 119.2 . . ?
C30 C25 C26 117.6(6) . . ?
C30 C25 Si5 122.1(4) . . ?
C26 C25 Si5 120.3(6) . . ?
C27 C26 C25 119.9(8) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 121.3(7) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 120.5(7) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C30 118.6(8) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
C25 C30 C29 122.1(6) . . ?
C25 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
C32 C31 C36 117.8(6) . . ?
C32 C31 Si6 120.6(5) . . ?
C36 C31 Si6 121.6(6) . . ?
C33 C32 C31 122.4(6) . . ?
C33 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
C32 C33 C34 118.7(7) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 H33 120.7 . . ?
C35 C34 C33 120.4(7) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 120.3(6) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 120.3(7) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C38 C37 C42 120.0(2) . . ?
C38 C37 Si7 114.0(5) . . ?
C42 C37 Si7 126.0(5) . . ?
C37 C38 C39 120.0(2) . . ?
C37 C38 H38A 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C40 C39 C38 120.0(2) . . ?
C40 C39 H39A 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C39 C40 C41 120.0(2) . . ?
C39 C40 H40A 120.0 . . ?
C41 C40 H40A 120.0 . . ?
C40 C41 C42 120.0(2) . . ?
C40 C41 H41A 120.0 . . ?
C42 C41 H41A 120.0 . . ?
C41 C42 C37 120.0(2) . . ?
C41 C42 H42A 120.0 . . ?
C37 C42 H42A 120.0 . . ?
C42' C37' C38' 119.9(2) . . ?
C42' C37' Si7 116.5(5) . . ?
C38' C37' Si7 123.6(5) . . ?
C39' C38' C37' 120.0(2) . . ?
C39' C38' H38B 120.0 . . ?
C37' C38' H38B 120.0 . . ?
C38' C39' C40' 120.1(2) . . ?
C38' C39' H39B 120.0 . . ?
C40' C39' H39B 120.0 . . ?
C39' C40' C41' 119.9(2) . . ?
C39' C40' H40B 120.0 . . ?
C41' C40' H40B 120.0 . . ?
C42' C41' C40' 120.0(2) . . ?
C42' C41' H41B 120.0 . . ?
C40' C41' H41B 120.0 . . ?
C37' C42' C41' 120.1(2) . . ?
C37' C42' H42B 120.0 . . ?
C41' C42' H42B 120.0 . . ?
C44 C43 C48 117.2(6) . . ?
C44 C43 Si8 121.9(5) . . ?
C48 C43 Si8 120.8(5) . . ?
C43 C44 C45 121.0(7) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C46 C45 C44 120.4(8) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 120.4(6) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C46 C47 C48 119.8(7) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C47 C48 C43 121.1(7) . . ?
C47 C48 H48 119.5 . . ?
C43 C48 H48 119.5 . . ?
N1 C49 C50 122.1(6) . . ?
N1 C49 H49 119.0 . . ?
C50 C49 H49 119.0 . . ?
C51 C50 C49 119.6(7) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C50 C51 C52 119.6(6) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C51 C52 C60 117.1(6) . . ?
C51 C52 C53 123.8(6) . . ?
C60 C52 C53 119.1(7) . . ?
C54 C53 C52 121.2(6) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C53 C54 C55 121.6(6) . . ?
C53 C54 H54 119.2 . . ?
C55 C54 H54 119.2 . . ?
C56 C55 C59 118.1(6) . . ?
C56 C55 C54 124.0(6) . . ?
C59 C55 C54 117.9(7) . . ?
C57 C56 C55 119.9(6) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 C58 118.5(7) . . ?
C56 C57 H57 120.8 . . ?
C58 C57 H57 120.8 . . ?
N2 C58 C57 123.5(6) . . ?
N2 C58 H58 118.3 . . ?
C57 C58 H58 118.3 . . ?
N2 C59 C60 118.0(5) . . ?
N2 C59 C55 121.6(6) . . ?
C60 C59 C55 120.4(5) . . ?
N1 C60 C59 117.6(5) . . ?
N1 C60 C52 122.6(6) . . ?
C59 C60 C52 119.8(6) . . ?
N3 C61 C62 122.4(6) . . ?
N3 C61 H61 118.8 . . ?
C62 C61 H61 118.8 . . ?
C63 C62 C61 119.9(6) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C64 119.0(5) . . ?
C62 C63 H63 120.5 . . ?
C64 C63 H63 120.5 . . ?
C72 C64 C63 117.5(5) . . ?
C72 C64 C65 119.4(6) . . ?
C63 C64 C65 123.0(5) . . ?
C66 C65 C64 121.2(6) . . ?
C66 C65 H65 119.4 . . ?
C64 C65 H65 119.4 . . ?
C65 C66 C67 121.4(6) . . ?
C65 C66 H66 119.3 . . ?
C67 C66 H66 119.3 . . ?
C68 C67 C71 117.3(5) . . ?
C68 C67 C66 123.6(6) . . ?
C71 C67 C66 119.0(6) . . ?
C69 C68 C67 119.5(5) . . ?
C69 C68 H68 120.3 . . ?
C67 C68 H68 120.3 . . ?
C68 C69 C70 118.6(6) . . ?
C68 C69 H69 120.7 . . ?
C70 C69 H69 120.7 . . ?
N4 C70 C69 123.9(5) . . ?
N4 C70 H70 118.0 . . ?
C69 C70 H70 118.0 . . ?
N4 C71 C67 122.6(5) . . ?
N4 C71 C72 118.2(5) . . ?
C67 C71 C72 119.1(5) . . ?
N3 C72 C64 123.1(5) . . ?
N3 C72 C71 117.2(5) . . ?
C64 C72 C71 119.8(5) . . ?
N5 C73 C74 123.0(7) . . ?
N5 C73 H73 118.5 . . ?
C74 C73 H73 118.5 . . ?
C75 C74 C73 119.6(8) . . ?
C75 C74 H74 120.2 . . ?
C73 C74 H74 120.2 . . ?
C74 C75 C76 119.2(7) . . ?
C74 C75 H75 120.4 . . ?
C76 C75 H75 120.4 . . ?
C75 C76 C84 118.7(6) . . ?
C75 C76 C77 124.0(7) . . ?
C84 C76 C77 117.3(8) . . ?
C78 C77 C76 122.2(7) . . ?
C78 C77 H77 118.9 . . ?
C76 C77 H77 118.9 . . ?
C77 C78 C79 121.2(6) . . ?
C77 C78 H78 119.4 . . ?
C79 C78 H78 119.4 . . ?
C80 C79 C83 117.2(7) . . ?
C80 C79 C78 124.0(6) . . ?
C83 C79 C78 118.8(8) . . ?
C81 C80 C79 119.7(6) . . ?
C81 C80 H80 120.1 . . ?
C79 C80 H80 120.1 . . ?
C80 C81 C82 119.3(7) . . ?
C80 C81 H81 120.3 . . ?
C82 C81 H81 120.3 . . ?
N6 C82 C81 122.5(7) . . ?
N6 C82 H82 118.7 . . ?
C81 C82 H82 118.7 . . ?
N6 C83 C84 118.1(5) . . ?
N6 C83 C79 122.8(7) . . ?
C84 C83 C79 119.1(6) . . ?
N5 C84 C83 117.9(6) . . ?
N5 C84 C76 120.8(7) . . ?
C83 C84 C76 121.3(6) . . ?
N7 C85 C86 122.8(7) . . ?
N7 C85 H85 118.6 . . ?
C86 C85 H85 118.6 . . ?
C87 C86 C85 119.7(8) . . ?
C87 C86 H86 120.2 . . ?
C85 C86 H86 120.2 . . ?
C86 C87 C88 119.2(6) . . ?
C86 C87 H87 120.4 . . ?
C88 C87 H87 120.4 . . ?
C89 C88 C87 123.8(7) . . ?
C89 C88 C96 119.1(8) . . ?
C87 C88 C96 116.9(7) . . ?
C90 C89 C88 122.3(8) . . ?
C90 C89 H89 118.8 . . ?
C88 C89 H89 118.8 . . ?
C89 C90 C91 121.0(8) . . ?
C89 C90 H90 119.5 . . ?
C91 C90 H90 119.5 . . ?
C95 C91 C92 116.1(7) . . ?
C95 C91 C90 119.0(9) . . ?
C92 C91 C90 124.9(8) . . ?
C93 C92 C91 120.0(8) . . ?
C93 C92 H92 120.0 . . ?
C91 C92 H92 120.0 . . ?
C92 C93 C94 119.0(9) . . ?
C92 C93 H93 120.5 . . ?
C94 C93 H93 120.5 . . ?
N8 C94 C93 123.5(8) . . ?
N8 C94 H94 118.2 . . ?
C93 C94 H94 118.2 . . ?
N8 C95 C91 122.9(8) . . ?
N8 C95 C96 118.0(7) . . ?
C91 C95 C96 119.1(7) . . ?
N7 C96 C88 123.5(7) . . ?
N7 C96 C95 117.1(6) . . ?
C88 C96 C95 119.4(7) . . ?
C97 N9 C98 121.4(3) . . ?
C97 N9 C99 121.0(3) . . ?
C98 N9 C99 117.5(3) . . ?
O19 C97 N9 125.5(4) . . ?
O19 C97 H97A 117.2 . . ?
N9 C97 H97A 117.2 . . ?
N9 C98 H98A 109.5 . . ?
N9 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
N9 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N9 C99 H99A 109.5 . . ?
N9 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
N9 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C97' N9' C99' 121.3(3) . . ?
C97' N9' C98' 121.2(3) . . ?
C99' N9' C98' 117.5(3) . . ?
O19' C97' N9' 126.1(5) . . ?
O19' C97' H97B 117.0 . . ?
N9' C97' H97B 116.9 . . ?
N9' C98' H98D 109.5 . . ?
N9' C98' H98E 109.5 . . ?
H98D C98' H98E 109.5 . . ?
N9' C98' H98F 109.5 . . ?
H98D C98' H98F 109.5 . . ?
H98E C98' H98F 109.5 . . ?
N9' C99' H99D 109.5 . . ?
N9' C99' H99E 109.5 . . ?
H99D C99' H99E 109.5 . . ?
N9' C99' H99F 109.5 . . ?
H99D C99' H99F 109.5 . . ?
H99E C99' H99F 109.5 . . ?
C100 N10 C101 121.4(3) . . ?
C100 N10 C102 121.0(3) . . ?
C101 N10 C102 117.7(3) . . ?
O20 C100 N10 125.4(4) . . ?
O20 C100 H11W 117.3 . . ?
N10 C100 H11W 117.3 . . ?
N10 C101 H10A 109.5 . . ?
N10 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
N10 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
N10 C102 H10D 109.5 . . ?
N10 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
N10 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C10A N10A C10B 121.5(3) . . ?
C10A N10A C10C 121.0(3) . . ?
C10B N10A C10C 117.6(3) . . ?
O20A C10A N10A 125.6(4) . . ?
O20A C10A H11X 117.2 . . ?
N10A C10A H11X 117.2 . . ?
N10A C10B H10G 109.5 . . ?
N10A C10B H10H 109.5 . . ?
H10G C10B H10H 109.5 . . ?
N10A C10B H10I 109.5 . . ?
H10G C10B H10I 109.5 . . ?
H10H C10B H10I 109.5 . . ?
N10A C10C H10J 109.5 . . ?
N10A C10C H10K 109.5 . . ?
H10J C10C H10K 109.5 . . ?
N10A C10C H10L 109.5 . . ?
H10J C10C H10L 109.5 . . ?
H10K C10C H10L 109.5 . . ?
C103 N11 C105 121.7(3) . . ?
C103 N11 C104 121.1(3) . . ?
C105 N11 C104 117.3(3) . . ?
O21 C103 N11 126.5(4) . . ?
O21 C103 H11Y 116.7 . . ?
N11 C103 H11Y 116.7 . . ?
N11 C104 H10M 109.5 . . ?
N11 C104 H10N 109.5 . . ?
H10M C104 H10N 109.5 . . ?
N11 C104 H10O 109.5 . . ?
H10M C104 H10O 109.5 . . ?
H10N C104 H10O 109.5 . . ?
N11 C105 H10P 109.5 . . ?
N11 C105 H10Q 109.5 . . ?
H10P C105 H10Q 109.5 . . ?
N11 C105 H10R 109.5 . . ?
H10P C105 H10R 109.5 . . ?
H10Q C105 H10R 109.5 . . ?
C106 N12 C108 121.3(3) . . ?
C106 N12 C107 121.3(3) . . ?
C108 N12 C107 117.4(3) . . ?
O22 C106 N12 125.9(4) . . ?
O22 C106 H11Z 117.1 . . ?
N12 C106 H11Z 117.1 . . ?
N12 C107 H10S 109.5 . . ?
N12 C107 H10T 109.5 . . ?
H10S C107 H10T 109.5 . . ?
N12 C107 H10U 109.5 . . ?
H10S C107 H10U 109.5 . . ?
H10T C107 H10U 109.5 . . ?
N12 C108 H10V 109.5 . . ?
N12 C108 H10W 109.5 . . ?
H10V C108 H10W 109.5 . . ?
N12 C108 H10X 109.5 . . ?
H10V C108 H10X 109.5 . . ?
H10W C108 H10X 109.5 . . ?
C10D N12A C10F 121.5(3) . . ?
C10D N12A C10E 121.1(3) . . ?
C10F N12A C10E 117.4(3) . . ?
O22A C10D N12A 126.4(4) . . ?
O22A C10D H12A 116.8 . . ?
N12A C10D H12A 116.8 . . ?
N12A C10E H10Y 109.5 . . ?
N12A C10E H10Z 109.5 . . ?
H10Y C10E H10Z 109.5 . . ?
N12A C10E H11A 109.5 . . ?
H10Y C10E H11A 109.5 . . ?
H10Z C10E H11A 109.5 . . ?
N12A C10F H11B 109.5 . . ?
N12A C10F H11C 109.5 . . ?
H11B C10F H11C 109.5 . . ?
N12A C10F H11D 109.5 . . ?
H11B C10F H11D 109.5 . . ?
H11C C10F H11D 109.5 . . ?
C109 N13 C110 121.5(3) . . ?
C109 N13 C111 121.0(3) . . ?
C110 N13 C111 117.5(3) . . ?
O23 C109 N13 125.6(5) . . ?
O23 C109 H12B 117.2 . . ?
N13 C109 H12B 117.2 . . ?
N13 C110 H11E 109.5 . . ?
N13 C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
N13 C110 H11G 109.5 . . ?
H11E C110 H11G 109.5 . . ?
H11F C110 H11G 109.5 . . ?
N13 C111 H11H 109.5 . . ?
N13 C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
N13 C111 H11J 109.5 . . ?
H11H C111 H11J 109.5 . . ?
H11I C111 H11J 109.5 . . ?
C112 N14 C113 121.3(3) . . ?
C112 N14 C114 121.1(3) . . ?
C113 N14 C114 117.6(3) . . ?
O24 C112 N14 125.8(5) . . ?
O24 C112 H12C 117.1 . . ?
N14 C112 H12C 117.1 . . ?
N14 C113 H11K 109.5 . . ?
N14 C113 H11L 109.5 . . ?
H11K C113 H11L 109.5 . . ?
N14 C113 H11M 109.5 . . ?
H11K C113 H11M 109.5 . . ?
H11L C113 H11M 109.5 . . ?
N14 C114 H11N 109.5 . . ?
N14 C114 H11O 109.5 . . ?
H11N C114 H11O 109.5 . . ?
N14 C114 H11P 109.5 . . ?
H11N C114 H11P 109.5 . . ?
H11O C114 H11P 109.5 . . ?
C115 N15 C117 121.5(3) . . ?
C115 N15 C116 121.2(3) . . ?
C117 N15 C116 117.3(3) . . ?
O25 C115 N15 127.1(5) . . ?
O25 C115 H12D 116.4 . . ?
N15 C115 H12D 116.4 . . ?
N15 C116 H11Q 109.5 . . ?
N15 C116 H11R 109.5 . . ?
H11Q C116 H11R 109.5 . . ?
N15 C116 H11S 109.5 . . ?
H11Q C116 H11S 109.5 . . ?
H11R C116 H11S 109.5 . . ?
N15 C117 H11T 109.5 . . ?
N15 C117 H11U 109.5 . . ?
H11T C117 H11U 109.5 . . ?
N15 C117 H11V 109.5 . . ?
H11T C117 H11V 109.5 . . ?
H11U C117 H11V 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O10 Si2 O1 Si1 -38.2(3) . . . . ?
O2 Si2 O1 Si1 82.1(3) . . . . ?
C7 Si2 O1 Si1 -162.4(3) . . . . ?
O9 Si1 O1 Si2 26.4(3) . . . . ?
O4 Si1 O1 Si2 -97.2(3) . . . . ?
C1 Si1 O1 Si2 148.2(3) . . . . ?
O10 Si2 O2 Si3 48.0(3) . . . . ?
O1 Si2 O2 Si3 -73.2(3) . . . . ?
C7 Si2 O2 Si3 172.7(3) . . . . ?
O11 Si3 O2 Si2 -29.4(3) . . . . ?
O3 Si3 O2 Si2 92.1(3) . . . . ?
C13 Si3 O2 Si2 -154.6(3) . . . . ?
O11 Si3 O3 Si4 21.8(4) . . . . ?
O2 Si3 O3 Si4 -99.3(3) . . . . ?
C13 Si3 O3 Si4 146.1(3) . . . . ?
O12 Si4 O3 Si3 -51.6(3) . . . . ?
O4 Si4 O3 Si3 72.1(3) . . . . ?
C19 Si4 O3 Si3 -172.4(3) . . . . ?
O9 Si1 O4 Si4 -36.1(4) . . . . ?
O1 Si1 O4 Si4 84.8(3) . . . . ?
C1 Si1 O4 Si4 -159.0(3) . . . . ?
O12 Si4 O4 Si1 58.0(4) . . . . ?
O3 Si4 O4 Si1 -63.7(4) . . . . ?
C19 Si4 O4 Si1 -179.6(3) . . . . ?
O14 Si6 O5 Si5 29.6(4) . . . . ?
O6 Si6 O5 Si5 -92.5(4) . . . . ?
C31 Si6 O5 Si5 153.5(4) . . . . ?
O13 Si5 O5 Si6 -62.6(4) . . . . ?
O8 Si5 O5 Si6 61.6(4) . . . . ?
C25 Si5 O5 Si6 175.0(3) . . . . ?
O14 Si6 O6 Si7 -19.6(4) . . . . ?
O5 Si6 O6 Si7 100.7(4) . . . . ?
C31 Si6 O6 Si7 -142.3(4) . . . . ?
O15 Si7 O6 Si6 41.5(4) . . . . ?
O7 Si7 O6 Si6 -79.1(4) . . . . ?
C37' Si7 O6 Si6 159.1(3) . . . . ?
C37 Si7 O6 Si6 159.4(3) . . . . ?
O15 Si7 O7 Si8 -45.0(4) . . . . ?
O6 Si7 O7 Si8 76.0(4) . . . . ?
C37' Si7 O7 Si8 -174.1(3) . . . . ?
C37 Si7 O7 Si8 -158.2(4) . . . . ?
O16 Si8 O7 Si7 35.2(4) . . . . ?
O8 Si8 O7 Si7 -88.4(4) . . . . ?
C43 Si8 O7 Si7 158.5(4) . . . . ?
O16 Si8 O8 Si5 -29.2(5) . . . . ?
O7 Si8 O8 Si5 92.7(4) . . . . ?
C43 Si8 O8 Si5 -152.8(4) . . . . ?
O13 Si5 O8 Si8 53.9(5) . . . . ?
O5 Si5 O8 Si8 -68.8(5) . . . . ?
C25 Si5 O8 Si8 177.4(4) . . . . ?
O4 Si1 O9 Mn1 86.9(3) . . . . ?
O1 Si1 O9 Mn1 -32.7(3) . . . . ?
C1 Si1 O9 Mn1 -152.9(3) . . . . ?
O2 Si2 O10 Mn1 -64.7(3) . . . . ?
O1 Si2 O10 Mn1 54.3(3) . . . . ?
C7 Si2 O10 Mn1 174.0(2) . . . . ?
O3 Si3 O11 Mn1 -94.4(2) . . . . ?
O2 Si3 O11 Mn1 24.8(3) . . . . ?
C13 Si3 O11 Mn1 146.2(2) . . . . ?
O3 Si3 O11 Mn2 33.6(3) . . . . ?
O2 Si3 O11 Mn2 152.7(2) . . . . ?
C13 Si3 O11 Mn2 -85.8(3) . . . . ?
O4 Si4 O12 Mn3 55.8(3) . . . . ?
O3 Si4 O12 Mn3 176.4(2) . . . . ?
C19 Si4 O12 Mn3 -64.5(3) . . . . ?
O4 Si4 O12 Mn2 -95.1(3) . . . . ?
O3 Si4 O12 Mn2 25.5(3) . . . . ?
C19 Si4 O12 Mn2 144.5(3) . . . . ?
O8 Si5 O13 Mn2 55.2(4) . . . . ?
O5 Si5 O13 Mn2 175.9(3) . . . . ?
C25 Si5 O13 Mn2 -64.9(4) . . . . ?
O8 Si5 O13 Mn3 -87.2(3) . . . . ?
O5 Si5 O13 Mn3 33.5(3) . . . . ?
C25 Si5 O13 Mn3 152.8(2) . . . . ?
O6 Si6 O14 Mn4 14.6(3) . . . . ?
O5 Si6 O14 Mn4 -105.0(3) . . . . ?
C31 Si6 O14 Mn4 132.9(4) . . . . ?
O6 Si6 O14 Mn3 150.0(2) . . . . ?
O5 Si6 O14 Mn3 30.4(3) . . . . ?
C31 Si6 O14 Mn3 -91.7(4) . . . . ?
O7 Si7 O15 Mn4 57.5(4) . . . . ?
O6 Si7 O15 Mn4 -62.0(4) . . . . ?
C37' Si7 O15 Mn4 -171.0(3) . . . . ?
C37 Si7 O15 Mn4 173.4(3) . . . . ?
O16 Mn4 O15 Si7 -51.5(3) . . . . ?
N7 Mn4 O15 Si7 137.3(3) . . . . ?
O14 Mn4 O15 Si7 50.4(3) . . . . ?
N8 Mn4 O15 Si7 -148.4(3) . . . . ?
Mn3 Mn4 O15 Si7 43.7(4) . . . . ?
O8 Si8 O16 Mn4 81.5(3) . . . . ?
O7 Si8 O16 Mn4 -38.3(4) . . . . ?
C43 Si8 O16 Mn4 -158.8(3) . . . . ?
O9 Mn1 O17 Mn2 91.21(16) . . . . ?
O11 Mn1 O17 Mn2 -11.85(14) . . . . ?
N2 Mn1 O17 Mn2 -102.02(17) . . . . ?
N1 Mn1 O17 Mn2 -175.85(17) . . . . ?
O16 Mn4 O18 Mn3 89.54(18) . . . . ?
N7 Mn4 O18 Mn3 -99.3(2) . . . . ?
O14 Mn4 O18 Mn3 -11.98(15) . . . . ?
N8 Mn4 O18 Mn3 -173.23(18) . . . . ?
O9 Si1 C1 C2 -142.6(5) . . . . ?
O4 Si1 C1 C2 -18.3(6) . . . . ?
O1 Si1 C1 C2 96.7(6) . . . . ?
O9 Si1 C1 C6 37.8(5) . . . . ?
O4 Si1 C1 C6 162.2(5) . . . . ?
O1 Si1 C1 C6 -82.8(5) . . . . ?
C6 C1 C2 C3 -1.4(11) . . . . ?
Si1 C1 C2 C3 179.0(6) . . . . ?
C1 C2 C3 C4 1.6(14) . . . . ?
C2 C3 C4 C5 1.3(14) . . . . ?
C3 C4 C5 C6 -4.1(13) . . . . ?
C4 C5 C6 C1 4.2(11) . . . . ?
C2 C1 C6 C5 -1.5(10) . . . . ?
Si1 C1 C6 C5 178.0(5) . . . . ?
O10 Si2 C7 C12 -160.3(5) . . . . ?
O2 Si2 C7 C12 77.5(6) . . . . ?
O1 Si2 C7 C12 -37.6(6) . . . . ?
O10 Si2 C7 C8 22.3(7) . . . . ?
O2 Si2 C7 C8 -99.8(7) . . . . ?
O1 Si2 C7 C8 145.0(7) . . . . ?
C12 C7 C8 C9 5.4(14) . . . . ?
Si2 C7 C8 C9 -177.2(8) . . . . ?
C7 C8 C9 C10 -3.9(17) . . . . ?
C8 C9 C10 C11 0.5(15) . . . . ?
C9 C10 C11 C12 1.0(13) . . . . ?
C8 C7 C12 C11 -4.0(12) . . . . ?
Si2 C7 C12 C11 178.5(7) . . . . ?
C10 C11 C12 C7 0.9(13) . . . . ?
O11 Si3 C13 C18 151.2(5) . . . . ?
O3 Si3 C13 C18 28.7(6) . . . . ?
O2 Si3 C13 C18 -85.7(5) . . . . ?
O11 Si3 C13 C14 -24.3(5) . . . . ?
O3 Si3 C13 C14 -146.8(4) . . . . ?
O2 Si3 C13 C14 98.8(5) . . . . ?
C18 C13 C14 C15 1.6(9) . . . . ?
Si3 C13 C14 C15 177.3(5) . . . . ?
C13 C14 C15 C16 -0.4(10) . . . . ?
C14 C15 C16 C17 -0.9(11) . . . . ?
C15 C16 C17 C18 1.0(13) . . . . ?
C14 C13 C18 C17 -1.5(11) . . . . ?
Si3 C13 C18 C17 -177.2(6) . . . . ?
C16 C17 C18 C13 0.2(13) . . . . ?
O12 Si4 C19 C20 -45.5(5) . . . . ?
O4 Si4 C19 C20 -169.3(4) . . . . ?
O3 Si4 C19 C20 74.7(5) . . . . ?
O12 Si4 C19 C24 130.7(4) . . . . ?
O4 Si4 C19 C24 6.8(5) . . . . ?
O3 Si4 C19 C24 -109.1(5) . . . . ?
C24 C19 C20 C21 0.7(9) . . . . ?
Si4 C19 C20 C21 177.1(5) . . . . ?
C19 C20 C21 C22 -1.3(10) . . . . ?
C20 C21 C22 C23 1.1(10) . . . . ?
C21 C22 C23 C24 -0.3(10) . . . . ?
C22 C23 C24 C19 -0.4(9) . . . . ?
C20 C19 C24 C23 0.1(8) . . . . ?
Si4 C19 C24 C23 -176.1(4) . . . . ?
O13 Si5 C25 C30 -29.6(5) . . . . ?
O8 Si5 C25 C30 -153.7(4) . . . . ?
O5 Si5 C25 C30 92.0(5) . . . . ?
O13 Si5 C25 C26 150.1(5) . . . . ?
O8 Si5 C25 C26 25.9(5) . . . . ?
O5 Si5 C25 C26 -88.4(5) . . . . ?
C30 C25 C26 C27 -1.0(9) . . . . ?
Si5 C25 C26 C27 179.3(5) . . . . ?
C25 C26 C27 C28 2.1(11) . . . . ?
C26 C27 C28 C29 -1.8(11) . . . . ?
C27 C28 C29 C30 0.5(9) . . . . ?
C26 C25 C30 C29 -0.2(8) . . . . ?
Si5 C25 C30 C29 179.4(4) . . . . ?
C28 C29 C30 C25 0.5(9) . . . . ?
O14 Si6 C31 C32 16.3(10) . . . . ?
O6 Si6 C31 C32 138.7(8) . . . . ?
O5 Si6 C31 C32 -105.5(8) . . . . ?
O14 Si6 C31 C36 -163.3(7) . . . . ?
O6 Si6 C31 C36 -41.0(9) . . . . ?
O5 Si6 C31 C36 74.8(9) . . . . ?
C36 C31 C32 C33 -2.8(15) . . . . ?
Si6 C31 C32 C33 177.5(8) . . . . ?
C31 C32 C33 C34 1.9(15) . . . . ?
C32 C33 C34 C35 0.8(15) . . . . ?
C33 C34 C35 C36 -2.4(15) . . . . ?
C34 C35 C36 C31 1.4(15) . . . . ?
C32 C31 C36 C35 1.2(15) . . . . ?
Si6 C31 C36 C35 -179.1(8) . . . . ?
C42 C37 C38 C39 0.00(8) . . . . ?
Si7 C37 C38 C39 -179.99(6) . . . . ?
C37 C38 C39 C40 -0.02(13) . . . . ?
C38 C39 C40 C41 0.02(18) . . . . ?
C39 C40 C41 C42 0.00(19) . . . . ?
C40 C41 C42 C37 -0.02(18) . . . . ?
C38 C37 C42 C41 0.02(13) . . . . ?
Si7 C37 C42 C41 -179.99(8) . . . . ?
O15 Si7 C37' C42' -78.1(4) . . . . ?
O7 Si7 C37' C42' 50.0(4) . . . . ?
O6 Si7 C37' C42' 165.4(4) . . . . ?
C37 Si7 C37' C42' -13.8(7) . . . . ?
O15 Si7 C37' C38' 101.9(4) . . . . ?
O7 Si7 C37' C38' -130.0(4) . . . . ?
O6 Si7 C37' C38' -14.6(4) . . . . ?
C37 Si7 C37' C38' 166.2(7) . . . . ?
C42' C37' C38' C39' 0.04(10) . . . . ?
Si7 C37' C38' C39' -179.99(7) . . . . ?
C37' C38' C39' C40' 0.02(15) . . . . ?
C38' C39' C40' C41' -0.1(2) . . . . ?
C39' C40' C41' C42' 0.0(2) . . . . ?
C38' C37' C42' C41' -0.07(15) . . . . ?
Si7 C37' C42' C41' 179.96(10) . . . . ?
C40' C41' C42' C37' 0.0(2) . . . . ?
O16 Si8 C43 C44 31.2(6) . . . . ?
O8 Si8 C43 C44 155.2(5) . . . . ?
O7 Si8 C43 C44 -90.9(5) . . . . ?
O16 Si8 C43 C48 -149.8(5) . . . . ?
O8 Si8 C43 C48 -25.8(5) . . . . ?
O7 Si8 C43 C48 88.1(5) . . . . ?
C48 C43 C44 C45 0.2(10) . . . . ?
Si8 C43 C44 C45 179.2(6) . . . . ?
C43 C44 C45 C46 0.4(12) . . . . ?
C44 C45 C46 C47 0.2(12) . . . . ?
C45 C46 C47 C48 -1.3(11) . . . . ?
C46 C47 C48 C43 1.9(10) . . . . ?
C44 C43 C48 C47 -1.3(9) . . . . ?
Si8 C43 C48 C47 179.6(5) . . . . ?
C60 N1 C49 C50 1.0(8) . . . . ?
Mn1 N1 C49 C50 -173.8(4) . . . . ?
N1 C49 C50 C51 -0.2(9) . . . . ?
C49 C50 C51 C52 -1.0(9) . . . . ?
C50 C51 C52 C60 1.4(9) . . . . ?
C50 C51 C52 C53 -179.0(6) . . . . ?
C51 C52 C53 C54 -179.8(7) . . . . ?
C60 C52 C53 C54 -0.3(10) . . . . ?
C52 C53 C54 C55 0.8(10) . . . . ?
C53 C54 C55 C56 179.7(6) . . . . ?
C53 C54 C55 C59 0.3(9) . . . . ?
C59 C55 C56 C57 0.8(9) . . . . ?
C54 C55 C56 C57 -178.6(6) . . . . ?
C55 C56 C57 C58 0.2(9) . . . . ?
C59 N2 C58 C57 -0.6(8) . . . . ?
Mn1 N2 C58 C57 179.0(4) . . . . ?
C56 C57 C58 N2 -0.3(9) . . . . ?
C58 N2 C59 C60 -178.7(5) . . . . ?
Mn1 N2 C59 C60 1.6(6) . . . . ?
C58 N2 C59 C55 1.6(8) . . . . ?
Mn1 N2 C59 C55 -178.1(4) . . . . ?
C56 C55 C59 N2 -1.7(8) . . . . ?
C54 C55 C59 N2 177.7(5) . . . . ?
C56 C55 C59 C60 178.6(5) . . . . ?
C54 C55 C59 C60 -2.0(8) . . . . ?
C49 N1 C60 C59 -179.4(5) . . . . ?
Mn1 N1 C60 C59 -3.9(6) . . . . ?
C49 N1 C60 C52 -0.6(8) . . . . ?
Mn1 N1 C60 C52 174.9(4) . . . . ?
N2 C59 C60 N1 1.7(7) . . . . ?
C55 C59 C60 N1 -178.6(5) . . . . ?
N2 C59 C60 C52 -177.1(5) . . . . ?
C55 C59 C60 C52 2.6(8) . . . . ?
C51 C52 C60 N1 -0.6(8) . . . . ?
C53 C52 C60 N1 179.8(5) . . . . ?
C51 C52 C60 C59 178.1(5) . . . . ?
C53 C52 C60 C59 -1.4(8) . . . . ?
C72 N3 C61 C62 -1.2(8) . . . . ?
Mn2 N3 C61 C62 172.4(4) . . . . ?
N3 C61 C62 C63 1.2(9) . . . . ?
C61 C62 C63 C64 0.3(9) . . . . ?
C62 C63 C64 C72 -1.6(8) . . . . ?
C62 C63 C64 C65 178.3(6) . . . . ?
C72 C64 C65 C66 0.0(9) . . . . ?
C63 C64 C65 C66 -179.9(6) . . . . ?
C64 C65 C66 C67 -0.6(10) . . . . ?
C65 C66 C67 C68 178.3(6) . . . . ?
C65 C66 C67 C71 -0.6(9) . . . . ?
C71 C67 C68 C69 -1.9(8) . . . . ?
C66 C67 C68 C69 179.2(5) . . . . ?
C67 C68 C69 C70 -0.9(8) . . . . ?
C71 N4 C70 C69 0.2(7) . . . . ?
Mn2 N4 C70 C69 177.7(4) . . . . ?
C68 C69 C70 N4 1.9(8) . . . . ?
C70 N4 C71 C67 -3.4(7) . . . . ?
Mn2 N4 C71 C67 179.0(4) . . . . ?
C70 N4 C71 C72 177.5(5) . . . . ?
Mn2 N4 C71 C72 -0.2(6) . . . . ?
C68 C67 C71 N4 4.2(8) . . . . ?
C66 C67 C71 N4 -176.9(5) . . . . ?
C68 C67 C71 C72 -176.7(5) . . . . ?
C66 C67 C71 C72 2.2(8) . . . . ?
C61 N3 C72 C64 -0.3(8) . . . . ?
Mn2 N3 C72 C64 -174.3(4) . . . . ?
C61 N3 C72 C71 179.8(5) . . . . ?
Mn2 N3 C72 C71 5.8(6) . . . . ?
C63 C64 C72 N3 1.7(8) . . . . ?
C65 C64 C72 N3 -178.2(5) . . . . ?
C63 C64 C72 C71 -178.4(5) . . . . ?
C65 C64 C72 C71 1.7(8) . . . . ?
N4 C71 C72 N3 -3.7(7) . . . . ?
C67 C71 C72 N3 177.1(5) . . . . ?
N4 C71 C72 C64 176.4(5) . . . . ?
C67 C71 C72 C64 -2.8(7) . . . . ?
C84 N5 C73 C74 -1.0(11) . . . . ?
Mn3 N5 C73 C74 177.8(6) . . . . ?
N5 C73 C74 C75 -1.4(13) . . . . ?
C73 C74 C75 C76 1.9(13) . . . . ?
C74 C75 C76 C84 -0.2(12) . . . . ?
C74 C75 C76 C77 -178.7(8) . . . . ?
C75 C76 C77 C78 -178.8(8) . . . . ?
C84 C76 C77 C78 2.7(11) . . . . ?
C76 C77 C78 C79 -0.4(12) . . . . ?
C77 C78 C79 C80 177.3(7) . . . . ?
C77 C78 C79 C83 -0.9(11) . . . . ?
C83 C79 C80 C81 -0.4(9) . . . . ?
C78 C79 C80 C81 -178.6(6) . . . . ?
C79 C80 C81 C82 -0.3(9) . . . . ?
C83 N6 C82 C81 1.8(8) . . . . ?
Mn3 N6 C82 C81 -173.1(4) . . . . ?
C80 C81 C82 N6 -0.4(9) . . . . ?
C82 N6 C83 C84 177.7(5) . . . . ?
Mn3 N6 C83 C84 -6.9(7) . . . . ?
C82 N6 C83 C79 -2.6(8) . . . . ?
Mn3 N6 C83 C79 172.8(4) . . . . ?
C80 C79 C83 N6 1.9(9) . . . . ?
C78 C79 C83 N6 -179.8(6) . . . . ?
C80 C79 C83 C84 -178.4(6) . . . . ?
C78 C79 C83 C84 -0.1(9) . . . . ?
C73 N5 C84 C83 -177.1(6) . . . . ?
Mn3 N5 C84 C83 4.0(7) . . . . ?
C73 N5 C84 C76 2.7(9) . . . . ?
Mn3 N5 C84 C76 -176.2(5) . . . . ?
N6 C83 C84 N5 2.1(9) . . . . ?
C79 C83 C84 N5 -177.6(6) . . . . ?
N6 C83 C84 C76 -177.8(6) . . . . ?
C79 C83 C84 C76 2.5(9) . . . . ?
C75 C76 C84 N5 -2.2(10) . . . . ?
C77 C76 C84 N5 176.4(6) . . . . ?
C75 C76 C84 C83 177.7(7) . . . . ?
C77 C76 C84 C83 -3.7(10) . . . . ?
C96 N7 C85 C86 1.0(8) . . . . ?
Mn4 N7 C85 C86 178.1(4) . . . . ?
N7 C85 C86 C87 0.3(9) . . . . ?
C85 C86 C87 C88 -0.9(9) . . . . ?
C86 C87 C88 C89 -175.1(7) . . . . ?
C86 C87 C88 C96 0.3(9) . . . . ?
C87 C88 C89 C90 175.9(7) . . . . ?
C96 C88 C89 C90 0.6(11) . . . . ?
C88 C89 C90 C91 0.0(13) . . . . ?
C89 C90 C91 C95 0.3(12) . . . . ?
C89 C90 C91 C92 -178.0(8) . . . . ?
C95 C91 C92 C93 -0.4(11) . . . . ?
C90 C91 C92 C93 177.9(7) . . . . ?
C91 C92 C93 C94 0.8(12) . . . . ?
C95 N8 C94 C93 0.0(10) . . . . ?
Mn4 N8 C94 C93 -175.7(5) . . . . ?
C92 C93 C94 N8 -0.6(12) . . . . ?
C94 N8 C95 C91 0.4(9) . . . . ?
Mn4 N8 C95 C91 176.7(5) . . . . ?
C94 N8 C95 C96 -177.1(6) . . . . ?
Mn4 N8 C95 C96 -0.7(7) . . . . ?
C92 C91 C95 N8 -0.2(10) . . . . ?
C90 C91 C95 N8 -178.6(6) . . . . ?
C92 C91 C95 C96 177.3(6) . . . . ?
C90 C91 C95 C96 -1.2(10) . . . . ?
C85 N7 C96 C88 -1.7(9) . . . . ?
Mn4 N7 C96 C88 -179.0(4) . . . . ?
C85 N7 C96 C95 176.5(5) . . . . ?
Mn4 N7 C96 C95 -0.9(7) . . . . ?
C89 C88 C96 N7 176.7(6) . . . . ?
C87 C88 C96 N7 1.0(9) . . . . ?
C89 C88 C96 C95 -1.4(9) . . . . ?
C87 C88 C96 C95 -177.0(5) . . . . ?
N8 C95 C96 N7 1.1(8) . . . . ?
C91 C95 C96 N7 -176.5(6) . . . . ?
N8 C95 C96 C88 179.3(5) . . . . ?
C91 C95 C96 C88 1.7(9) . . . . ?
C98 N9 C97 O19 -179.98(11) . . . . ?
C99 N9 C97 O19 -0.03(11) . . . . ?
C99' N9' C97' O19' -0.01(11) . . . . ?
C98' N9' C97' O19' -179.98(11) . . . . ?
C101 N10 C100 O20 -179.99(11) . . . . ?
C102 N10 C100 O20 -0.01(11) . . . . ?
C10B N10A C10A O20A 180.00(11) . . . . ?
C10C N10A C10A O20A 0.00(11) . . . . ?
C105 N11 C103 O21 0.02(11) . . . . ?
C104 N11 C103 O21 179.96(11) . . . . ?
C108 N12 C106 O22 -0.01(11) . . . . ?
C107 N12 C106 O22 -179.99(11) . . . . ?
C10F N12A C10D O22A -0.01(11) . . . . ?
C10E N12A C10D O22A 179.99(11) . . . . ?
C110 N13 C109 O23 -179.99(11) . . . . ?
C111 N13 C109 O23 -0.01(11) . . . . ?
C113 N14 C112 O24 -179.98(11) . . . . ?
C114 N14 C112 O24 -0.01(11) . . . . ?
C117 N15 C115 O25 0.01(11) . . . . ?
C116 N15 C115 O25 179.97(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O17 H17O O16 0.90 2.01 2.903(5) 172.0 .
O18 H18O O9 0.90 1.97 2.861(5) 172.3 .

_refine_diff_density_max         2.674
_refine_diff_density_min         -1.569
_refine_diff_density_rms         0.130

_shelxl_version_number           2013-4

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 2168294'
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2022-04-23 deposited with the CCDC.	2022-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C101.5 H95.5 Cl Mn4 N6.5 Na2 O26.5 Si12, 1.25(C3 H7 N O)'
_chemical_formula_sum            'C105.25 H104.25 Cl Mn4 N7.75 Na2 O27.75 Si12'
_chemical_formula_weight         2559.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0047 0.0021 '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'
N N 0.0086 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0149 0.0078 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0457 0.0317 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0999 0.0883 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1758 0.1987 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3558 0.8968 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   19.612(4)
_cell_length_b                   30.698(6)
_cell_length_c                   40.431(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     24342(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    600
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      30.0

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_F_000             10552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.841
_shelx_estimated_absorpt_T_min   0.883
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   'Scala (Evans, 2006)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.79374
_diffrn_radiation_type           synchrotron
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            222737
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         1.585
_diffrn_reflns_theta_max         31.034
_diffrn_reflns_theta_full        28.440
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             27772
_reflns_number_gt                22061
_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       'Marccd (Doyle, 2011)'
_computing_cell_refinement       'iMosflm (Battye et al., 2011)'
_computing_data_reduction        iMosflm
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  SHELXTL

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.06P)²+160P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         27772
_refine_ls_number_parameters     1125
_refine_ls_number_restraints     165
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0927
_refine_ls_wR_factor_ref         0.2198
_refine_ls_wR_factor_gt          0.2077
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.58376(4) 0.73047(2) 0.42085(2) 0.03222(16) Uani 1 1 d . . . . .
Mn2 Mn 0.43658(4) 0.67950(3) 0.34131(2) 0.03584(18) Uani 1 1 d . . . . .
Mn3 Mn 0.44645(4) 0.83657(3) 0.36298(2) 0.03503(17) Uani 1 1 d . . . . .
Mn4 Mn 0.54291(4) 0.63950(3) 0.39044(2) 0.03659(18) Uani 1 1 d . . . . .
Cl1 Cl 0.48629(6) 0.74944(4) 0.37565(3) 0.0361(2) Uani 1 1 d . . . . .
Si1 Si 0.47431(7) 0.67213(5) 0.46282(3) 0.0347(3) Uani 1 1 d . . . . .
Si2 Si 0.37716(7) 0.63827(4) 0.41087(3) 0.0351(3) Uani 1 1 d . . . . .
Si3 Si 0.29147(7) 0.70248(5) 0.37525(3) 0.0351(3) Uani 1 1 d . . . . .
Si4 Si 0.29532(7) 0.80351(5) 0.38736(3) 0.0343(3) Uani 1 1 d . . . . .
Si5 Si 0.39064(7) 0.83652(5) 0.43849(3) 0.0353(3) Uani 1 1 d . . . . .
Si6 Si 0.47817(7) 0.76709(5) 0.47599(3) 0.0342(3) Uani 1 1 d . . . . .
Si7 Si 0.68336(7) 0.69064(5) 0.36335(3) 0.0373(3) Uani 1 1 d . . . . .
Si8 Si 0.58619(7) 0.65726(5) 0.31064(3) 0.0368(3) Uani 1 1 d . . . . .
Si9 Si 0.50196(7) 0.72370(5) 0.27544(3) 0.0370(3) Uani 1 1 d . . . . .
Si10 Si 0.50754(7) 0.82360(5) 0.28888(3) 0.0375(3) Uani 1 1 d . . . . .
Si11 Si 0.60312(7) 0.85566(5) 0.33972(3) 0.0378(3) Uani 1 1 d . . . . .
Si12 Si 0.69013(7) 0.78585(5) 0.37639(3) 0.0361(3) Uani 1 1 d . . . . .
Na1 Na 0.37344(9) 0.76710(6) 0.32025(4) 0.0366(4) Uani 1 1 d D . . . .
Na2 Na 0.55812(10) 0.83106(7) 0.41909(5) 0.0382(4) Uani 1 1 d . . . . .
O1 O 0.41073(18) 0.64467(11) 0.44737(9) 0.0384(8) Uani 1 1 d . . . . .
O2 O 0.31389(17) 0.67207(11) 0.40661(9) 0.0370(7) Uani 1 1 d . . . . .
O3 O 0.27899(17) 0.75163(12) 0.38869(9) 0.0396(8) Uani 1 1 d . . . . .
O4 O 0.31765(17) 0.81939(13) 0.42420(8) 0.0401(8) Uani 1 1 d . . . . .
O5 O 0.41898(18) 0.80096(12) 0.46497(8) 0.0387(8) Uani 1 1 d . . . . .
O6 O 0.44579(17) 0.71807(12) 0.47736(8) 0.0374(7) Uani 1 1 d . . . . .
O7 O 0.65830(17) 0.66775(12) 0.32895(9) 0.0403(8) Uani 1 1 d . . . . .
O8 O 0.57000(17) 0.69404(12) 0.28286(8) 0.0387(8) Uani 1 1 d . . . . .
O9 O 0.52413(18) 0.77474(12) 0.27533(8) 0.0406(8) Uani 1 1 d . . . . .
O10 O 0.57874(18) 0.84461(12) 0.30201(8) 0.0410(8) Uani 1 1 d . . . . .
O11 O 0.66320(18) 0.82164(13) 0.35005(9) 0.0418(8) Uani 1 1 d . . . . .
O12 O 0.70525(18) 0.74085(12) 0.35618(9) 0.0410(8) Uani 1 1 d . . . . .
O13 O 0.53030(17) 0.68059(11) 0.43423(8) 0.0353(7) Uani 1 1 d . . . . .
O14 O 0.43344(17) 0.64662(11) 0.38234(8) 0.0364(7) Uani 1 1 d . . . . .
O15 O 0.34732(17) 0.70225(12) 0.34646(8) 0.0372(7) Uani 1 1 d . . . . .
O16 O 0.35350(17) 0.81610(12) 0.36155(8) 0.0389(8) Uani 1 1 d . . . . .
O17 O 0.44392(17) 0.84589(12) 0.40954(8) 0.0379(7) Uani 1 1 d . . . . .
O18 O 0.54217(17) 0.76910(11) 0.45159(8) 0.0347(7) Uani 1 1 d . . . . .
O19 O 0.62254(16) 0.68884(11) 0.39015(8) 0.0368(7) Uani 1 1 d . . . . .
O20 O 0.52700(16) 0.65525(12) 0.33825(8) 0.0370(7) Uani 1 1 d . . . . .
O21 O 0.44414(17) 0.71305(12) 0.30202(8) 0.0374(7) Uani 1 1 d . . . . .
O22 O 0.45065(18) 0.82322(12) 0.31723(8) 0.0401(8) Uani 1 1 d . . . . .
O23 O 0.54020(17) 0.85451(12) 0.36486(8) 0.0374(7) Uani 1 1 d . . . . .
O24 O 0.63716(16) 0.77811(11) 0.40567(8) 0.0363(7) Uani 1 1 d . . . . .
C1 C 0.5107(4) 0.6385(3) 0.4970(2) 0.0750(9) Uani 1 1 d . . . . .
C2 C 0.5517(4) 0.6577(3) 0.52143(19) 0.0750(9) Uani 1 1 d . . . . .
H2 H 0.5592 0.6882 0.5210 0.090 Uiso 1 1 calc R U . . .
C3 C 0.5816(4) 0.6328(3) 0.5463(2) 0.0750(9) Uani 1 1 d . . . . .
H3 H 0.6101 0.6463 0.5623 0.090 Uiso 1 1 calc R U . . .
C4 C 0.5703(4) 0.5899(3) 0.5477(2) 0.0750(9) Uani 1 1 d . . . . .
H4 H 0.5908 0.5731 0.5648 0.090 Uiso 1 1 calc R U . . .
C5 C 0.5300(4) 0.5700(3) 0.52515(19) 0.0750(9) Uani 1 1 d . . . . .
H5 H 0.5213 0.5396 0.5266 0.090 Uiso 1 1 calc R U . . .
C6 C 0.5008(4) 0.5951(3) 0.4992(2) 0.0750(9) Uani 1 1 d . . . . .
H6 H 0.4737 0.5809 0.4830 0.090 Uiso 1 1 calc R U . . .
C7 C 0.3452(4) 0.5813(2) 0.4096(2) 0.0654(7) Uani 1 1 d . . . . .
C8 C 0.3506(4) 0.5536(2) 0.4364(2) 0.0654(7) Uani 1 1 d . . . . .
H8 H 0.3707 0.5642 0.4562 0.078 Uiso 1 1 calc R U . . .
C9 C 0.3278(4) 0.5108(2) 0.4355(2) 0.0654(7) Uani 1 1 d . . . . .
H9 H 0.3312 0.4929 0.4546 0.078 Uiso 1 1 calc R U . . .
C10 C 0.3008(4) 0.4947(2) 0.40725(19) 0.0654(7) Uani 1 1 d . . . . .
H10 H 0.2860 0.4653 0.4064 0.078 Uiso 1 1 calc R U . . .
C11 C 0.2948(4) 0.5205(2) 0.3802(2) 0.0654(7) Uani 1 1 d . . . . .
H11 H 0.2757 0.5091 0.3605 0.078 Uiso 1 1 calc R U . . .
C12 C 0.3166(4) 0.5642(2) 0.3812(2) 0.0654(7) Uani 1 1 d . . . . .
H12 H 0.3117 0.5821 0.3622 0.078 Uiso 1 1 calc R U . . .
C13 C 0.2100(3) 0.6792(3) 0.3589(2) 0.0700(8) Uani 1 1 d . . . . .
C14 C 0.1785(3) 0.6442(3) 0.3737(2) 0.0700(8) Uani 1 1 d . . . . .
H14 H 0.1970 0.6327 0.3936 0.084 Uiso 1 1 calc R U . . .
C15 C 0.1197(3) 0.6249(3) 0.36032(19) 0.0700(8) Uani 1 1 d . . . . .
H15 H 0.0985 0.6007 0.3707 0.084 Uiso 1 1 calc R U . . .
C16 C 0.0936(3) 0.6428(3) 0.33125(19) 0.0700(8) Uani 1 1 d . . . . .
H16 H 0.0528 0.6310 0.3222 0.084 Uiso 1 1 calc R U . . .
C17 C 0.1236(3) 0.6757(3) 0.3158(2) 0.0700(8) Uani 1 1 d . . . . .
H17 H 0.1055 0.6862 0.2955 0.084 Uiso 1 1 calc R U . . .
C18 C 0.1820(3) 0.6950(3) 0.32939(19) 0.0700(8) Uani 1 1 d . . . . .
H18 H 0.2026 0.7191 0.3185 0.084 Uiso 1 1 calc R U . . .
C19 C 0.2115(3) 0.82883(17) 0.37636(13) 0.0384(11) Uani 1 1 d . . . . .
C20 C 0.1548(3) 0.8034(2) 0.36971(18) 0.0548(15) Uani 1 1 d . . . . .
H20 H 0.1581 0.7727 0.3719 0.066 Uiso 1 1 calc R U . . .
C21 C 0.0924(3) 0.8218(2) 0.3598(2) 0.0657(19) Uani 1 1 d . . . . .
H21 H 0.0548 0.8035 0.3546 0.079 Uiso 1 1 calc R U . . .
C22 C 0.0861(3) 0.8654(2) 0.3575(2) 0.069(2) Uani 1 1 d . . . . .
H22 H 0.0441 0.8780 0.3509 0.083 Uiso 1 1 calc R U . . .
C23 C 0.1418(4) 0.8918(2) 0.3651(2) 0.082(3) Uani 1 1 d . . . . .
H23 H 0.1371 0.9225 0.3643 0.098 Uiso 1 1 calc R U . . .
C24 C 0.2037(3) 0.8736(2) 0.3736(2) 0.0618(18) Uani 1 1 d . . . . .
H24 H 0.2416 0.8920 0.3777 0.074 Uiso 1 1 calc R U . . .
C25 C 0.3743(5) 0.8871(3) 0.46246(19) 0.0773(9) Uani 1 1 d . . . . .
C26 C 0.3435(5) 0.9232(2) 0.44748(19) 0.0773(9) Uani 1 1 d . . . . .
H26 H 0.3300 0.9212 0.4250 0.093 Uiso 1 1 calc R U . . .
C27 C 0.3322(5) 0.9619(3) 0.46464(19) 0.0773(9) Uani 1 1 d . . . . .
H27 H 0.3082 0.9852 0.4544 0.093 Uiso 1 1 calc R U . . .
C28 C 0.3558(5) 0.9662(3) 0.49599(19) 0.0773(9) Uani 1 1 d . . . . .
H28 H 0.3510 0.9931 0.5074 0.093 Uiso 1 1 calc R U . . .
C29 C 0.3861(5) 0.9320(2) 0.5110(2) 0.0773(9) Uani 1 1 d . . . . .
H29 H 0.4024 0.9348 0.5330 0.093 Uiso 1 1 calc R U . . .
C30 C 0.3936(5) 0.8926(3) 0.49431(19) 0.0773(9) Uani 1 1 d . . . . .
H30 H 0.4130 0.8686 0.5058 0.093 Uiso 1 1 calc R U . . .
C31 C 0.50059(13) 0.78260(15) 0.52007(15) 0.0615(10) Uani 0.5 1 d D . P A 1
C32 C 0.5345(3) 0.82149(18) 0.52709(16) 0.0615(10) Uani 0.5 1 d D . P A 1
H32 H 0.5467 0.8407 0.5096 0.074 Uiso 0.5 1 calc R U P A 1
C33 C 0.5505(3) 0.8322(2) 0.55970(18) 0.0615(10) Uani 0.5 1 d D . P A 1
H33 H 0.5736 0.8587 0.5644 0.074 Uiso 0.5 1 calc R U P A 1
C34 C 0.5326(3) 0.8041(3) 0.58539(15) 0.0615(10) Uani 0.5 1 d D . P A 1
H34 H 0.5435 0.8114 0.6076 0.074 Uiso 0.5 1 calc R U P A 1
C35 C 0.4987(4) 0.7652(3) 0.57840(17) 0.0615(10) Uani 0.5 1 d D . P A 1
H35 H 0.4865 0.7461 0.5959 0.074 Uiso 0.5 1 calc R U P A 1
C36 C 0.4827(3) 0.75451(18) 0.54579(19) 0.0615(10) Uani 0.5 1 d D . P A 1
H36 H 0.4596 0.7280 0.5411 0.074 Uiso 0.5 1 calc R U P A 1
C31A C 0.5066(3) 0.77660(8) 0.51970(15) 0.0615(10) Uani 0.5 1 d D . P B 2
C32A C 0.4599(3) 0.76962(19) 0.54514(19) 0.0615(10) Uani 0.5 1 d D . P B 2
H32A H 0.4149 0.7603 0.5401 0.074 Uiso 0.5 1 calc R U P B 2
C33A C 0.4790(4) 0.7763(2) 0.57797(17) 0.0615(10) Uani 0.5 1 d D . P B 2
H33A H 0.4470 0.7715 0.5952 0.074 Uiso 0.5 1 calc R U P B 2
C34A C 0.5451(4) 0.79004(18) 0.58544(15) 0.0615(10) Uani 0.5 1 d D . P B 2
H34A H 0.5581 0.7946 0.6078 0.074 Uiso 0.5 1 calc R U P B 2
C35A C 0.5919(3) 0.7970(2) 0.56001(18) 0.0615(10) Uani 0.5 1 d D . P B 2
H35A H 0.6369 0.8064 0.5651 0.074 Uiso 0.5 1 calc R U P B 2
C36A C 0.5727(3) 0.7903(2) 0.52718(16) 0.0615(10) Uani 0.5 1 d D . P B 2
H36A H 0.6047 0.7951 0.5099 0.074 Uiso 0.5 1 calc R U P B 2
C37 C 0.7591(3) 0.6597(2) 0.37809(14) 0.0442(12) Uani 1 1 d . . . . .
C38 C 0.7964(3) 0.6756(3) 0.40499(15) 0.0620(18) Uani 1 1 d . . . . .
H38 H 0.7828 0.7020 0.4153 0.074 Uiso 1 1 calc R U . . .
C39 C 0.8526(4) 0.6535(3) 0.41675(17) 0.076(2) Uani 1 1 d . . . . .
H39 H 0.8771 0.6645 0.4353 0.092 Uiso 1 1 calc R U . . .
C40 C 0.8736(4) 0.6150(3) 0.40137(19) 0.071(2) Uani 1 1 d . . . . .
H40 H 0.9126 0.5999 0.4094 0.085 Uiso 1 1 calc R U . . .
C41 C 0.8384(4) 0.5990(2) 0.3749(2) 0.0675(19) Uani 1 1 d . . . . .
H41 H 0.8528 0.5727 0.3646 0.081 Uiso 1 1 calc R U . . .
C42 C 0.7814(3) 0.6212(2) 0.36309(17) 0.0532(14) Uani 1 1 d . . . . .
H42 H 0.7574 0.6099 0.3446 0.064 Uiso 1 1 calc R U . . .
C43 C 0.5959(3) 0.60405(18) 0.28920(13) 0.0420(11) Uani 1 1 d . . . . .
C44 C 0.6243(3) 0.56801(19) 0.30501(15) 0.0491(13) Uani 1 1 d . . . . .
H44 H 0.6424 0.5713 0.3267 0.059 Uiso 1 1 calc R U . . .
C45 C 0.6267(4) 0.5272(2) 0.28973(18) 0.0625(17) Uani 1 1 d . . . . .
H45 H 0.6462 0.5031 0.3011 0.075 Uiso 1 1 calc R U . . .
C46 C 0.6011(4) 0.5216(2) 0.25851(18) 0.0653(18) Uani 1 1 d . . . . .
H46 H 0.6028 0.4938 0.2482 0.078 Uiso 1 1 calc R U . . .
C47 C 0.5729(4) 0.5568(2) 0.24211(18) 0.0665(18) Uani 1 1 d . . . . .
H47 H 0.5547 0.5533 0.2205 0.080 Uiso 1 1 calc R U . . .
C48 C 0.5711(3) 0.5977(2) 0.25750(15) 0.0527(14) Uani 1 1 d . . . . .
H48 H 0.5523 0.6217 0.2458 0.063 Uiso 1 1 calc R U . . .
C49 C 0.4698(3) 0.71151(19) 0.23310(12) 0.0424(12) Uani 1 1 d . . . . .
C50 C 0.4368(3) 0.6728(2) 0.22682(15) 0.0557(15) Uani 1 1 d . . . . .
H50 H 0.4324 0.6520 0.2441 0.067 Uiso 1 1 calc R U . . .
C51 C 0.4095(4) 0.6630(3) 0.19567(16) 0.0653(18) Uani 1 1 d . . . . .
H51 H 0.3870 0.6361 0.1919 0.078 Uiso 1 1 calc R U . . .
C52 C 0.4157(4) 0.6934(3) 0.17024(15) 0.0647(19) Uani 1 1 d . . . . .
H52 H 0.3964 0.6877 0.1491 0.078 Uiso 1 1 calc R U . . .
C53 C 0.4495(4) 0.7310(3) 0.17581(15) 0.069(2) Uani 1 1 d . . . . .
H53 H 0.4549 0.7514 0.1583 0.083 Uiso 1 1 calc R U . . .
C54 C 0.4765(3) 0.7403(2) 0.20676(14) 0.0553(15) Uani 1 1 d . . . . .
H54 H 0.5001 0.7670 0.2100 0.066 Uiso 1 1 calc R U . . .
C55 C 0.4782(3) 0.85715(19) 0.25296(13) 0.0445(12) Uani 1 1 d . . . . .
C56 C 0.4205(4) 0.8458(3) 0.23550(17) 0.0667(18) Uani 1 1 d . . . . .
H56 H 0.3966 0.8201 0.2415 0.080 Uiso 1 1 calc R U . . .
C57 C 0.3962(4) 0.8709(3) 0.20934(18) 0.078(2) Uani 1 1 d . . . . .
H57 H 0.3564 0.8621 0.1977 0.094 Uiso 1 1 calc R U . . .
C58 C 0.4294(4) 0.9077(3) 0.20045(17) 0.072(2) Uani 1 1 d . . . . .
H58 H 0.4132 0.9246 0.1824 0.086 Uiso 1 1 calc R U . . .
C59 C 0.4863(5) 0.9206(3) 0.21745(18) 0.072(2) Uani 1 1 d . . . . .
H59 H 0.5091 0.9468 0.2115 0.087 Uiso 1 1 calc R U . . .
C60 C 0.5109(4) 0.8952(2) 0.24352(15) 0.0594(16) Uani 1 1 d . . . . .
H60 H 0.5507 0.9042 0.2550 0.071 Uiso 1 1 calc R U . . .
C61 C 0.6444(4) 0.9106(3) 0.3380(2) 0.0739(9) Uani 1 1 d . . . . .
C62 C 0.6091(4) 0.9460(2) 0.3238(2) 0.0739(9) Uani 1 1 d . . . . .
H62 H 0.5637 0.9420 0.3162 0.089 Uiso 1 1 calc R U . . .
C63 C 0.6400(4) 0.9865(3) 0.3209(2) 0.0739(9) Uani 1 1 d . . . . .
H63 H 0.6160 1.0101 0.3111 0.089 Uiso 1 1 calc R U . . .
C64 C 0.7060(4) 0.9924(3) 0.3324(2) 0.0739(9) Uani 1 1 d . . . . .
H64 H 0.7272 1.0200 0.3300 0.089 Uiso 1 1 calc R U . . .
C65 C 0.7404(4) 0.9597(2) 0.3469(2) 0.0739(9) Uani 1 1 d . . . . .
H65 H 0.7849 0.9647 0.3553 0.089 Uiso 1 1 calc R U . . .
C66 C 0.7106(4) 0.9182(3) 0.3494(2) 0.0739(9) Uani 1 1 d . . . . .
H66 H 0.7357 0.8950 0.3591 0.089 Uiso 1 1 calc R U . . .
C67 C 0.7730(4) 0.8068(3) 0.3926(2) 0.0847(11) Uani 1 1 d . . . . .
C68 C 0.7828(4) 0.8178(3) 0.4252(2) 0.0847(11) Uani 1 1 d . . . . .
H68 H 0.7470 0.8133 0.4406 0.102 Uiso 1 1 calc R U . . .
C69 C 0.8435(4) 0.8352(3) 0.4359(2) 0.0847(11) Uani 1 1 d . . . . .
H69 H 0.8474 0.8452 0.4581 0.102 Uiso 1 1 calc R U . . .
C70 C 0.8989(4) 0.8385(3) 0.4149(2) 0.0847(11) Uani 1 1 d . . . . .
H70 H 0.9426 0.8466 0.4231 0.102 Uiso 1 1 calc R U . . .
C71 C 0.8899(4) 0.8303(3) 0.3842(2) 0.0847(11) Uani 1 1 d . . . . .
H71 H 0.9264 0.8350 0.3692 0.102 Uiso 1 1 calc R U . . .
C72 C 0.8269(4) 0.8143(3) 0.3720(2) 0.0847(11) Uani 1 1 d . . . . .
H72 H 0.8222 0.8087 0.3490 0.102 Uiso 1 1 calc R U . . .
O25 O 0.6644(5) 0.7171(3) 0.45755(17) 0.0586(8) Uani 0.5 1 d D . P C 1
N1 N 0.7105(3) 0.72909(18) 0.50829(15) 0.0586(8) Uani 0.5 1 d D . P C 1
C73 C 0.6618(3) 0.7324(2) 0.48578(17) 0.0586(8) Uani 0.5 1 d D . P C 1
H73A H 0.6216 0.7478 0.4918 0.070 Uiso 0.5 1 calc R U P C 1
C74 C 0.7743(4) 0.7058(4) 0.5010(2) 0.0586(8) Uani 0.5 1 d D . P C 1
H74A H 0.7700 0.6906 0.4798 0.088 Uiso 0.5 1 calc R U P C 1
H74B H 0.7834 0.6846 0.5186 0.088 Uiso 0.5 1 calc R U P C 1
H74C H 0.8119 0.7267 0.4998 0.088 Uiso 0.5 1 calc R U P C 1
C75 C 0.7035(5) 0.7482(3) 0.54132(17) 0.0586(8) Uani 0.5 1 d D . P C 1
H75A H 0.6638 0.7676 0.5418 0.088 Uiso 0.5 1 calc R U P C 1
H75B H 0.7447 0.7649 0.5467 0.088 Uiso 0.5 1 calc R U P C 1
H75C H 0.6974 0.7249 0.5576 0.088 Uiso 0.5 1 calc R U P C 1
O25A O 0.6630(5) 0.7146(4) 0.45671(19) 0.0586(8) Uani 0.5 1 d D . P C 2
N1A N 0.7359(3) 0.7346(2) 0.49759(13) 0.0586(8) Uani 0.5 1 d D . P C 2
C73A C 0.6901(3) 0.7426(3) 0.47437(15) 0.0586(8) Uani 0.5 1 d D . P C 2
H73B H 0.6769 0.7720 0.4710 0.070 Uiso 0.5 1 calc R U P C 2
C74A C 0.7589(5) 0.6898(2) 0.5042(3) 0.0586(8) Uani 0.5 1 d D . P C 2
H74D H 0.7589 0.6731 0.4835 0.088 Uiso 0.5 1 calc R U P C 2
H74E H 0.7279 0.6760 0.5201 0.088 Uiso 0.5 1 calc R U P C 2
H74F H 0.8051 0.6904 0.5134 0.088 Uiso 0.5 1 calc R U P C 2
C75A C 0.7660(5) 0.7692(3) 0.5177(2) 0.0586(8) Uani 0.5 1 d D . P C 2
H75D H 0.7812 0.7930 0.5032 0.088 Uiso 0.5 1 calc R U P C 2
H75E H 0.8051 0.7577 0.5299 0.088 Uiso 0.5 1 calc R U P C 2
H75F H 0.7319 0.7803 0.5333 0.088 Uiso 0.5 1 calc R U P C 2
O26 O 0.3910(5) 0.6229(3) 0.3111(2) 0.0608(9) Uani 0.5 1 d D . P D 1
N2 N 0.3133(3) 0.6074(2) 0.27092(14) 0.0608(9) Uani 0.5 1 d D . P D 1
C76 C 0.3381(4) 0.6306(2) 0.29567(16) 0.0608(9) Uani 0.5 1 d D . P D 1
H76A H 0.3128 0.6555 0.3022 0.073 Uiso 0.5 1 calc R U P D 1
C77 C 0.3482(5) 0.5682(3) 0.2588(3) 0.0608(9) Uani 0.5 1 d D . P D 1
H77A H 0.3956 0.5684 0.2664 0.091 Uiso 0.5 1 calc R U P D 1
H77B H 0.3473 0.5679 0.2346 0.091 Uiso 0.5 1 calc R U P D 1
H77C H 0.3250 0.5422 0.2673 0.091 Uiso 0.5 1 calc R U P D 1
C78 C 0.2496(4) 0.6195(3) 0.2542(2) 0.0608(9) Uani 0.5 1 d D . P D 1
H78A H 0.2117 0.6179 0.2699 0.091 Uiso 0.5 1 calc R U P D 1
H78B H 0.2412 0.5993 0.2358 0.091 Uiso 0.5 1 calc R U P D 1
H78C H 0.2534 0.6492 0.2456 0.091 Uiso 0.5 1 calc R U P D 1
O26A O 0.3976(5) 0.6266(3) 0.3093(2) 0.0608(9) Uani 0.5 1 d D . P D 2
N2A N 0.3190(3) 0.58583(19) 0.28180(14) 0.0608(9) Uani 0.5 1 d D . P D 2
C76A C 0.3385(4) 0.6164(2) 0.30281(16) 0.0608(9) Uani 0.5 1 d D . P D 2
H76B H 0.3034 0.6320 0.3139 0.073 Uiso 0.5 1 calc R U P D 2
C77A C 0.3692(4) 0.5598(4) 0.2634(3) 0.0608(9) Uani 0.5 1 d D . P D 2
H77D H 0.3843 0.5761 0.2438 0.091 Uiso 0.5 1 calc R U P D 2
H77E H 0.3483 0.5323 0.2564 0.091 Uiso 0.5 1 calc R U P D 2
H77F H 0.4086 0.5538 0.2776 0.091 Uiso 0.5 1 calc R U P D 2
C78A C 0.2469(4) 0.5763(3) 0.2758(3) 0.0608(9) Uani 0.5 1 d D . P D 2
H78D H 0.2186 0.5960 0.2891 0.091 Uiso 0.5 1 calc R U P D 2
H78E H 0.2372 0.5461 0.2821 0.091 Uiso 0.5 1 calc R U P D 2
H78F H 0.2365 0.5804 0.2523 0.091 Uiso 0.5 1 calc R U P D 2
N3 N 0.41302(15) 0.90659(18) 0.35206(6) 0.0784(9) Uani 1 1 d D . . . .
C79 C 0.3614(2) 0.9161(3) 0.33086(11) 0.0784(9) Uani 1 1 d D . . . .
H79 H 0.3382 0.8929 0.3202 0.094 Uiso 1 1 calc R U . . .
C80 C 0.3411(4) 0.9590(2) 0.32425(16) 0.0784(9) Uani 1 1 d . . . . .
H80 H 0.3048 0.9648 0.3093 0.094 Uiso 1 1 calc R U . . .
C81 C 0.3744(3) 0.9924(3) 0.33963(15) 0.0784(9) Uani 1 1 d . . . . .
H81 H 0.3614 1.0217 0.3355 0.094 Uiso 1 1 calc R U . . .
C82 C 0.4243(4) 0.9838(3) 0.36016(16) 0.0784(9) Uani 1 1 d . . . . .
H82 H 0.4474 1.0071 0.3708 0.094 Uiso 1 1 calc R U . . .
C83 C 0.4439(3) 0.9412(2) 0.36651(14) 0.0784(9) Uani 1 1 d D . . . .
H83 H 0.4803 0.9361 0.3815 0.094 Uiso 1 1 calc R U . . .
N4 N 0.61378(8) 0.59659(12) 0.42127(4) 0.0734(6) Uani 1 1 d D . . . .
N5 N 0.5246(2) 0.56714(18) 0.37667(10) 0.0734(6) Uani 1 1 d . . . . .
C84 C 0.65909(11) 0.61160(17) 0.44394(5) 0.0734(6) Uani 1 1 d D . . . .
H84 H 0.6631 0.6421 0.4474 0.088 Uiso 1 1 calc R U . . .
C85 C 0.6996(4) 0.5836(2) 0.4622(2) 0.0734(6) Uani 1 1 d . . . . .
H85 H 0.7306 0.5952 0.4780 0.088 Uiso 1 1 calc R U . . .
C86 C 0.6958(4) 0.5390(2) 0.4577(2) 0.0734(6) Uani 1 1 d . . . . .
H86 H 0.7248 0.5200 0.4698 0.088 Uiso 1 1 calc R U . . .
C87 C 0.6487(4) 0.5227(2) 0.4353(2) 0.0734(6) Uani 1 1 d . . . . .
C88 C 0.6391(4) 0.4760(2) 0.4290(2) 0.0734(6) Uani 1 1 d . . . . .
H88 H 0.6659 0.4554 0.4407 0.088 Uiso 1 1 calc R U . . .
C89 C 0.5920(4) 0.4619(2) 0.4063(2) 0.0734(6) Uani 1 1 d . . . . .
H89 H 0.5870 0.4315 0.4024 0.088 Uiso 1 1 calc R U . . .
C90 C 0.5507(4) 0.4918(2) 0.3886(2) 0.0734(6) Uani 1 1 d . . . . .
C91 C 0.5015(4) 0.4790(2) 0.3658(2) 0.0734(6) Uani 1 1 d . . . . .
H91 H 0.4931 0.4490 0.3620 0.088 Uiso 1 1 calc R U . . .
C92 C 0.4658(4) 0.5094(2) 0.3491(2) 0.0734(6) Uani 1 1 d . . . . .
H92 H 0.4315 0.5010 0.3338 0.088 Uiso 1 1 calc R U . . .
C93 C 0.4800(4) 0.5536(2) 0.3547(2) 0.0734(6) Uani 1 1 d . . . . .
H93 H 0.4563 0.5748 0.3420 0.088 Uiso 1 1 calc R U . . .
C94 C 0.5598(4) 0.5371(2) 0.3938(2) 0.0734(6) Uani 1 1 d . . . . .
C95 C 0.6081(4) 0.55262(14) 0.4178(2) 0.0734(6) Uani 1 1 d D . . . .
N6 N 0.2930(2) 0.76667(8) 0.27923(11) 0.1016(15) Uani 0.5 1 d D . P E 1
C96 C 0.3087(3) 0.75326(19) 0.24827(10) 0.1016(15) Uani 0.5 1 d D . P E 1
H96A H 0.3539 0.7439 0.2438 0.122 Uiso 0.5 1 calc R U P E 1
C97 C 0.2611(5) 0.7526(2) 0.22290(14) 0.1016(15) Uani 0.5 1 d D . P E 1
H97A H 0.2739 0.7430 0.2014 0.122 Uiso 0.5 1 calc R U P E 1
C98 C 0.1947(4) 0.76607(17) 0.22893(19) 0.1016(15) Uani 0.5 1 d D . P E 1
H98A H 0.1614 0.7659 0.2119 0.122 Uiso 0.5 1 calc R U P E 1
C99 C 0.1784(3) 0.7799(2) 0.2607(2) 0.1016(15) Uani 0.5 1 d D . P E 1
H99A H 0.1334 0.7893 0.2657 0.122 Uiso 0.5 1 calc R U P E 1
C100 C 0.2281(2) 0.7798(2) 0.28516(16) 0.1016(15) Uani 0.5 1 d D . P E 1
H10B H 0.2163 0.7893 0.3068 0.122 Uiso 0.5 1 calc R U P E 1
N6A N 0.29341(16) 0.76882(11) 0.27930(8) 0.1016(15) Uani 0.5 1 d D . P E 2
C96A C 0.2936(3) 0.7384(2) 0.25494(13) 0.1016(15) Uani 0.5 1 d D . P E 2
H96B H 0.3276 0.7164 0.2552 0.122 Uiso 0.5 1 calc R U P E 2
C97A C 0.2459(4) 0.7384(3) 0.22969(15) 0.1016(15) Uani 0.5 1 d D . P E 2
H97B H 0.2475 0.7166 0.2130 0.122 Uiso 0.5 1 calc R U P E 2
C98A C 0.1957(3) 0.7703(3) 0.22878(14) 0.1016(15) Uani 0.5 1 d D . P E 2
H98B H 0.1626 0.7707 0.2116 0.122 Uiso 0.5 1 calc R U P E 2
C99A C 0.1954(3) 0.8015(3) 0.25370(19) 0.1016(15) Uani 0.5 1 d D . P E 2
H99B H 0.1618 0.8237 0.2538 0.122 Uiso 0.5 1 calc R U P E 2
C10D C 0.2445(3) 0.7999(2) 0.27844(16) 0.1016(15) Uani 0.5 1 d D . P E 2
H10C H 0.2437 0.8215 0.2953 0.122 Uiso 0.5 1 calc R U P E 2
O27 O 0.6157(5) 0.8819(2) 0.4486(2) 0.0850(14) Uani 0.5 1 d D . P F 1
N7 N 0.6009(4) 0.9523(2) 0.43160(16) 0.0850(14) Uani 0.5 1 d D . P F 1
C101 C 0.6353(4) 0.9156(2) 0.43505(17) 0.0850(14) Uani 0.5 1 d D . P F 1
H10D H 0.6801 0.9152 0.4261 0.102 Uiso 0.5 1 calc R U P F 1
C102 C 0.5312(5) 0.9571(4) 0.4444(3) 0.0850(14) Uani 0.5 1 d D . P F 1
H10E H 0.5169 0.9298 0.4549 0.128 Uiso 0.5 1 calc R U P F 1
H10F H 0.5002 0.9639 0.4261 0.128 Uiso 0.5 1 calc R U P F 1
H10G H 0.5300 0.9807 0.4606 0.128 Uiso 0.5 1 calc R U P F 1
C103 C 0.6303(7) 0.9903(3) 0.4148(3) 0.0850(14) Uani 0.5 1 d D . P F 1
H10H H 0.6801 0.9896 0.4170 0.128 Uiso 0.5 1 calc R U P F 1
H10I H 0.6126 1.0170 0.4249 0.128 Uiso 0.5 1 calc R U P F 1
H10J H 0.6180 0.9896 0.3913 0.128 Uiso 0.5 1 calc R U P F 1
O27A O 0.4719(5) 1.0556(2) 0.4194(2) 0.0850(14) Uani 0.5 1 d D . P G 2
N7A N 0.5271(4) 0.9936(2) 0.43531(18) 0.0850(14) Uani 0.5 1 d D . P G 2
C10A C 0.4793(4) 1.0237(2) 0.43738(19) 0.0850(14) Uani 0.5 1 d D . P G 2
H11E H 0.4471 1.0204 0.4547 0.102 Uiso 0.5 1 calc R U P G 2
C10B C 0.5298(7) 0.9569(3) 0.4586(3) 0.0850(14) Uani 0.5 1 d D . P G 2
H10K H 0.4871 0.9555 0.4712 0.128 Uiso 0.5 1 calc R U P G 2
H10L H 0.5681 0.9610 0.4739 0.128 Uiso 0.5 1 calc R U P G 2
H10M H 0.5361 0.9297 0.4464 0.128 Uiso 0.5 1 calc R U P G 2
C10C C 0.5801(6) 0.9949(4) 0.4097(3) 0.0850(14) Uani 0.5 1 d D . P G 2
H10N H 0.5617 1.0085 0.3896 0.128 Uiso 0.5 1 calc R U P G 2
H10O H 0.5950 0.9652 0.4046 0.128 Uiso 0.5 1 calc R U P G 2
H10P H 0.6190 1.0119 0.4177 0.128 Uiso 0.5 1 calc R U P G 2
O28 O 0.3285(4) 0.4733(3) 0.29581(19) 0.0722(16) Uani 0.5 1 d D . P . .
N8 N 0.2927(3) 0.4129(2) 0.26794(15) 0.0722(16) Uani 0.5 1 d D . P . .
C104 C 0.3282(3) 0.4339(3) 0.29061(15) 0.0722(16) Uani 0.5 1 d D . P . .
H11F H 0.3566 0.4167 0.3044 0.087 Uiso 0.5 1 calc R U P . .
C105 C 0.2470(5) 0.4357(3) 0.2451(2) 0.0722(16) Uani 0.5 1 d D . P . .
H10Q H 0.2557 0.4671 0.2462 0.108 Uiso 0.5 1 calc R U P . .
H10R H 0.1996 0.4299 0.2512 0.108 Uiso 0.5 1 calc R U P . .
H10S H 0.2552 0.4254 0.2225 0.108 Uiso 0.5 1 calc R U P . .
C106 C 0.2972(5) 0.3653(2) 0.2644(3) 0.0722(16) Uani 0.5 1 d D . P . .
H10T H 0.3348 0.3543 0.2780 0.108 Uiso 0.5 1 calc R U P . .
H10U H 0.3055 0.3580 0.2412 0.108 Uiso 0.5 1 calc R U P . .
H10V H 0.2543 0.3521 0.2716 0.108 Uiso 0.5 1 calc R U P . .
O29 O 0.7437(7) 0.9506(5) 0.4802(3) 0.098(5) Uani 0.25 1 d D . P . .
N9 N 0.7165(5) 0.8928(4) 0.5130(3) 0.098(5) Uani 0.25 1 d D . P . .
C107 C 0.7488(5) 0.9122(4) 0.4885(2) 0.098(5) Uani 0.25 1 d D . P . .
H10W H 0.7792 0.8947 0.4760 0.117 Uiso 0.25 1 calc R U P . .
C108 C 0.6682(10) 0.9163(6) 0.5343(4) 0.098(5) Uani 0.25 1 d D . P . .
H10X H 0.6604 0.9455 0.5253 0.146 Uiso 0.25 1 calc R U P . .
H10Y H 0.6871 0.9187 0.5566 0.146 Uiso 0.25 1 calc R U P . .
H10Z H 0.6250 0.9003 0.5351 0.146 Uiso 0.25 1 calc R U P . .
C109 C 0.7272(10) 0.8464(4) 0.5204(5) 0.098(5) Uani 0.25 1 d D . P . .
H11B H 0.7669 0.8357 0.5082 0.146 Uiso 0.25 1 calc R U P . .
H11C H 0.6867 0.8298 0.5139 0.146 Uiso 0.25 1 calc R U P . .
H11D H 0.7350 0.8427 0.5442 0.146 Uiso 0.25 1 calc R U P . .


_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 O24 1.901(3) . ?
Mn1 O18 1.902(3) . ?
Mn1 O13 1.933(3) . ?
Mn1 O19 1.937(4) . ?
Mn1 O25A 2.181(8) . ?
Mn1 O25 2.206(8) . ?
Mn1 Cl1 2.7078(14) . ?
Mn2 O15 1.896(3) . ?
Mn2 O21 1.899(4) . ?
Mn2 O20 1.927(3) . ?
Mn2 O14 1.943(4) . ?
Mn2 O26A 2.212(7) . ?
Mn2 O26 2.305(8) . ?
Mn2 Cl1 2.7364(15) . ?
Mn3 O22 1.896(4) . ?
Mn3 O17 1.905(3) . ?
Mn3 O23 1.921(4) . ?
Mn3 O16 1.929(4) . ?
Mn3 N3 2.290(5) . ?
Mn3 Cl1 2.8331(15) . ?
Mn4 O19 2.176(3) . ?
Mn4 O14 2.183(3) . ?
Mn4 O20 2.187(3) . ?
Mn4 O13 2.188(3) . ?
Mn4 N4 2.285(3) . ?
Mn4 N5 2.318(6) . ?
Cl1 Na1 3.195(2) . ?
Si1 O13 1.615(4) . ?
Si1 O6 1.627(4) . ?
Si1 O1 1.629(4) . ?
Si1 C1 1.866(7) . ?
Si2 O14 1.617(4) . ?
Si2 O2 1.627(4) . ?
Si2 O1 1.628(4) . ?
Si2 C7 1.859(7) . ?
Si3 O15 1.598(4) . ?
Si3 O3 1.622(4) . ?
Si3 O2 1.635(4) . ?
Si3 C13 1.871(7) . ?
Si4 O16 1.594(4) . ?
Si4 O3 1.625(4) . ?
Si4 O4 1.627(4) . ?
Si4 C19 1.871(5) . ?
Si5 O17 1.595(4) . ?
Si5 O5 1.627(4) . ?
Si5 O4 1.631(4) . ?
Si5 C25 1.857(7) . ?
Si6 O18 1.598(3) . ?
Si6 O5 1.621(4) . ?
Si6 O6 1.634(4) . ?
Si6 C31A 1.876(6) . ?
Si7 O19 1.612(4) . ?
Si7 O12 1.626(4) . ?
Si7 O7 1.634(4) . ?
Si7 C37 1.861(6) . ?
Si8 O20 1.612(4) . ?
Si8 O8 1.624(4) . ?
Si8 O7 1.628(4) . ?
Si8 C43 1.859(6) . ?
Si9 O21 1.596(4) . ?
Si9 O9 1.626(4) . ?
Si9 O8 1.643(4) . ?
Si9 C49 1.862(5) . ?
Si10 O22 1.600(4) . ?
Si10 O10 1.627(4) . ?
Si10 O9 1.630(4) . ?
Si10 C55 1.872(5) . ?
Si11 O23 1.599(4) . ?
Si11 O11 1.629(4) . ?
Si11 O10 1.634(4) . ?
Si11 C61 1.871(7) . ?
Si12 O24 1.592(3) . ?
Si12 O11 1.619(4) . ?
Si12 O12 1.632(4) . ?
Si12 C67 1.867(7) . ?
Na1 O16 2.281(4) . ?
Na1 N6A 2.282(3) . ?
Na1 O21 2.284(4) . ?
Na1 N6 2.290(3) . ?
Na1 O22 2.297(4) . ?
Na1 O15 2.313(4) . ?
Na2 O27 2.267(9) . ?
Na2 O24 2.311(4) . ?
Na2 O17 2.318(4) . ?
Na2 O18 2.333(4) . ?
Na2 O23 2.335(4) . ?
C1 C6 1.351(10) . ?
C1 C2 1.402(10) . ?
C2 C3 1.392(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.337(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.352(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.421(9) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.380(10) . ?
C7 C8 1.381(10) . ?
C8 C9 1.388(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.353(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.354(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.410(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.379(11) . ?
C13 C18 1.400(11) . ?
C14 C15 1.404(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.326(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.402(9) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.386(8) . ?
C19 C24 1.386(8) . ?
C20 C21 1.405(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.345(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(9) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.353(10) . ?
C25 C26 1.399(10) . ?
C26 C27 1.396(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.355(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.351(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(9) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.396(3) . ?
C31 C32 1.396(3) . ?
C32 C33 1.395(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.395(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.395(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C31A C32A 1.394(3) . ?
C31A C36A 1.396(3) . ?
C32A C33A 1.394(3) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.396(3) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.395(3) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.395(3) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C37 C38 1.398(8) . ?
C37 C42 1.400(8) . ?
C38 C39 1.380(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.398(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.364(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.394(8) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.385(8) . ?
C43 C44 1.394(8) . ?
C44 C45 1.398(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.369(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.401(8) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.378(9) . ?
C49 C54 1.390(8) . ?
C50 C51 1.401(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.393(10) . ?
C51 H51 0.9500 . ?
C52 C53 1.351(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.388(8) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.378(9) . ?
C55 C60 1.387(9) . ?
C56 C57 1.392(9) . ?
C56 H56 0.9500 . ?
C57 C58 1.353(12) . ?
C57 H57 0.9500 . ?
C58 C59 1.369(11) . ?
C58 H58 0.9500 . ?
C59 C60 1.396(9) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.397(11) . ?
C61 C62 1.410(11) . ?
C62 C63 1.391(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.387(11) . ?
C63 H63 0.9500 . ?
C64 C65 1.343(11) . ?
C64 H64 0.9500 . ?
C65 C66 1.406(10) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.363(11) . ?
C67 C68 1.376(11) . ?
C68 C69 1.375(9) . ?
C68 H68 0.9500 . ?
C69 C70 1.383(11) . ?
C69 H69 0.9500 . ?
C70 C71 1.279(11) . ?
C70 H70 0.9500 . ?
C71 C72 1.418(10) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
O25 C73 1.236(3) . ?
N1 C73 1.323(3) . ?
N1 C75 1.465(3) . ?
N1 C74 1.471(3) . ?
C73 H73A 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
O25A C73A 1.236(3) . ?
N1A C73A 1.323(3) . ?
N1A C75A 1.462(3) . ?
N1A C74A 1.473(3) . ?
C73A H73B 0.9500 . ?
C74A H74D 0.9800 . ?
C74A H74E 0.9800 . ?
C74A H74F 0.9800 . ?
C75A H75D 0.9800 . ?
C75A H75E 0.9800 . ?
C75A H75F 0.9800 . ?
O26 C76 1.232(3) . ?
N2 C76 1.320(3) . ?
N2 C78 1.467(3) . ?
N2 C77 1.469(3) . ?
C76 H76A 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
O26A C76A 1.230(3) . ?
N2A C76A 1.322(3) . ?
N2A C78A 1.465(3) . ?
N2A C77A 1.470(3) . ?
C76A H76B 0.9500 . ?
C77A H77D 0.9800 . ?
C77A H77E 0.9800 . ?
C77A H77F 0.9800 . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?
N3 C83 1.355(3) . ?
N3 C79 1.358(3) . ?
C79 C80 1.402(10) . ?
C79 H79 0.9500 . ?
C80 C81 1.364(10) . ?
C80 H80 0.9500 . ?
C81 C82 1.311(10) . ?
C81 H81 0.9500 . ?
C82 C83 1.389(10) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
N4 C84 1.357(2) . ?
N4 C95 1.362(3) . ?
N5 C93 1.315(9) . ?
N5 C94 1.344(9) . ?
C84 C85 1.384(8) . ?
C84 H84 0.9500 . ?
C85 C86 1.381(10) . ?
C85 H85 0.9500 . ?
C86 C87 1.389(10) . ?
C86 H86 0.9500 . ?
C87 C95 1.405(10) . ?
C87 C88 1.469(10) . ?
C88 C89 1.372(10) . ?
C88 H88 0.9500 . ?
C89 C90 1.418(10) . ?
C89 H89 0.9500 . ?
C90 C91 1.390(10) . ?
C90 C94 1.418(10) . ?
C91 C92 1.347(10) . ?
C91 H91 0.9500 . ?
C92 C93 1.404(10) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C94 C95 1.437(10) . ?
N6 C96 1.353(3) . ?
N6 C100 1.356(3) . ?
C96 C97 1.388(3) . ?
C96 H96A 0.9500 . ?
C97 C98 1.387(3) . ?
C97 H97A 0.9500 . ?
C98 C99 1.390(3) . ?
C98 H98A 0.9500 . ?
C99 C100 1.389(3) . ?
C99 H99A 0.9500 . ?
C100 H10B 0.9500 . ?
N6A C10D 1.355(2) . ?
N6A C96A 1.357(2) . ?
C96A C97A 1.385(3) . ?
C96A H96B 0.9500 . ?
C97A C98A 1.388(3) . ?
C97A H97B 0.9500 . ?
C98A C99A 1.390(3) . ?
C98A H98B 0.9500 . ?
C99A C10D 1.389(3) . ?
C99A H99B 0.9500 . ?
C10D H10C 0.9500 . ?
O27 C101 1.233(3) . ?
N7 C101 1.319(3) . ?
N7 C103 1.469(3) . ?
N7 C102 1.468(3) . ?
C101 H10D 0.9500 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C103 H10J 0.9800 . ?
O27A C10A 1.228(3) . ?
N7A C10A 1.318(3) . ?
N7A C10C 1.469(3) . ?
N7A C10B 1.470(3) . ?
C10A H11E 0.9500 . ?
C10B H10K 0.9800 . ?
C10B H10L 0.9800 . ?
C10B H10M 0.9800 . ?
C10C H10N 0.9800 . ?
C10C H10O 0.9800 . ?
C10C H10P 0.9800 . ?
O28 C104 1.227(3) . ?
N8 C104 1.319(3) . ?
N8 C105 1.467(3) . ?
N8 C106 1.470(3) . ?
C104 H11F 0.9500 . ?
C105 H10Q 0.9800 . ?
C105 H10R 0.9800 . ?
C105 H10S 0.9800 . ?
C106 H10T 0.9800 . ?
C106 H10U 0.9800 . ?
C106 H10V 0.9800 . ?
O29 C107 1.230(3) . ?
N9 C107 1.319(3) . ?
N9 C108 1.468(3) . ?
N9 C109 1.470(3) . ?
C107 H10W 0.9500 . ?
C108 H10X 0.9800 . ?
C108 H10Y 0.9800 . ?
C108 H10Z 0.9800 . ?
C109 H11B 0.9800 . ?
C109 H11C 0.9800 . ?
C109 H11D 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O24 Mn1 O18 88.14(15) . . ?
O24 Mn1 O13 177.16(15) . . ?
O18 Mn1 O13 94.50(14) . . ?
O24 Mn1 O19 94.84(15) . . ?
O18 Mn1 O19 176.97(15) . . ?
O13 Mn1 O19 82.51(15) . . ?
O24 Mn1 O25A 89.6(3) . . ?
O18 Mn1 O25A 90.6(3) . . ?
O13 Mn1 O25A 91.4(3) . . ?
O19 Mn1 O25A 89.9(3) . . ?
O24 Mn1 O25 88.0(3) . . ?
O18 Mn1 O25 89.1(3) . . ?
O13 Mn1 O25 93.0(3) . . ?
O19 Mn1 O25 91.5(3) . . ?
O24 Mn1 Cl1 90.32(11) . . ?
O18 Mn1 Cl1 90.25(11) . . ?
O13 Mn1 Cl1 88.64(10) . . ?
O19 Mn1 Cl1 89.24(11) . . ?
O25A Mn1 Cl1 179.2(3) . . ?
O25 Mn1 Cl1 178.2(3) . . ?
O15 Mn2 O21 87.95(15) . . ?
O15 Mn2 O20 177.18(15) . . ?
O21 Mn2 O20 94.82(15) . . ?
O15 Mn2 O14 93.91(15) . . ?
O21 Mn2 O14 176.87(15) . . ?
O20 Mn2 O14 83.30(15) . . ?
O15 Mn2 O26A 90.9(3) . . ?
O21 Mn2 O26A 86.4(3) . . ?
O20 Mn2 O26A 89.8(3) . . ?
O14 Mn2 O26A 96.1(3) . . ?
O15 Mn2 O26 88.7(3) . . ?
O21 Mn2 O26 89.8(3) . . ?
O20 Mn2 O26 91.8(3) . . ?
O14 Mn2 O26 92.8(3) . . ?
O15 Mn2 Cl1 89.10(11) . . ?
O21 Mn2 Cl1 88.35(11) . . ?
O20 Mn2 Cl1 90.45(11) . . ?
O14 Mn2 Cl1 89.17(11) . . ?
O26A Mn2 Cl1 174.7(2) . . ?
O26 Mn2 Cl1 177.2(2) . . ?
O22 Mn3 O17 176.03(17) . . ?
O22 Mn3 O23 93.38(15) . . ?
O17 Mn3 O23 86.72(15) . . ?
O22 Mn3 O16 86.64(15) . . ?
O17 Mn3 O16 93.09(15) . . ?
O23 Mn3 O16 177.61(16) . . ?
O22 Mn3 N3 91.55(13) . . ?
O17 Mn3 N3 92.42(13) . . ?
O23 Mn3 N3 90.71(14) . . ?
O16 Mn3 N3 91.68(14) . . ?
O22 Mn3 Cl1 87.73(12) . . ?
O17 Mn3 Cl1 88.30(12) . . ?
O23 Mn3 Cl1 89.98(11) . . ?
O16 Mn3 Cl1 87.63(11) . . ?
N3 Mn3 Cl1 179.03(10) . . ?
O19 Mn4 O14 129.46(13) . . ?
O19 Mn4 O20 86.75(13) . . ?
O14 Mn4 O20 72.11(13) . . ?
O19 Mn4 O13 71.59(13) . . ?
O14 Mn4 O13 87.28(13) . . ?
O20 Mn4 O13 129.58(13) . . ?
O19 Mn4 N4 88.15(12) . . ?
O14 Mn4 N4 137.55(11) . . ?
O20 Mn4 N4 137.78(10) . . ?
O13 Mn4 N4 87.69(11) . . ?
O19 Mn4 N5 140.98(14) . . ?
O14 Mn4 N5 84.70(14) . . ?
O20 Mn4 N5 87.59(14) . . ?
O13 Mn4 N5 136.83(14) . . ?
N4 Mn4 N5 70.90(14) . . ?
Mn1 Cl1 Mn2 115.17(5) . . ?
Mn1 Cl1 Mn3 121.31(5) . . ?
Mn2 Cl1 Mn3 123.42(5) . . ?
Mn1 Cl1 Na1 176.90(6) . . ?
Mn2 Cl1 Na1 62.01(4) . . ?
Mn3 Cl1 Na1 61.45(4) . . ?
O13 Si1 O6 110.66(19) . . ?
O13 Si1 O1 109.22(19) . . ?
O6 Si1 O1 108.90(19) . . ?
O13 Si1 C1 111.1(3) . . ?
O6 Si1 C1 110.0(3) . . ?
O1 Si1 C1 106.9(3) . . ?
O14 Si2 O2 110.13(19) . . ?
O14 Si2 O1 110.57(19) . . ?
O2 Si2 O1 109.12(19) . . ?
O14 Si2 C7 111.1(3) . . ?
O2 Si2 C7 109.9(3) . . ?
O1 Si2 C7 105.9(3) . . ?
O15 Si3 O3 110.6(2) . . ?
O15 Si3 O2 112.21(19) . . ?
O3 Si3 O2 108.19(19) . . ?
O15 Si3 C13 109.0(3) . . ?
O3 Si3 C13 110.2(3) . . ?
O2 Si3 C13 106.6(3) . . ?
O16 Si4 O3 113.6(2) . . ?
O16 Si4 O4 109.51(19) . . ?
O3 Si4 O4 108.4(2) . . ?
O16 Si4 C19 111.9(2) . . ?
O3 Si4 C19 104.0(2) . . ?
O4 Si4 C19 109.2(2) . . ?
O17 Si5 O5 112.33(19) . . ?
O17 Si5 O4 111.91(19) . . ?
O5 Si5 O4 108.5(2) . . ?
O17 Si5 C25 110.2(3) . . ?
O5 Si5 C25 106.0(3) . . ?
O4 Si5 C25 107.6(3) . . ?
O18 Si6 O5 111.60(19) . . ?
O18 Si6 O6 111.21(19) . . ?
O5 Si6 O6 108.77(19) . . ?
O18 Si6 C31A 110.0(2) . . ?
O5 Si6 C31A 111.86(18) . . ?
O6 Si6 C31A 103.12(18) . . ?
O19 Si7 O12 110.35(19) . . ?
O19 Si7 O7 109.56(19) . . ?
O12 Si7 O7 109.6(2) . . ?
O19 Si7 C37 111.0(2) . . ?
O12 Si7 C37 109.3(2) . . ?
O7 Si7 C37 107.0(2) . . ?
O20 Si8 O8 111.39(19) . . ?
O20 Si8 O7 108.56(19) . . ?
O8 Si8 O7 110.3(2) . . ?
O20 Si8 C43 111.3(2) . . ?
O8 Si8 C43 108.0(2) . . ?
O7 Si8 C43 107.3(2) . . ?
O21 Si9 O9 112.90(19) . . ?
O21 Si9 O8 109.91(19) . . ?
O9 Si9 O8 108.5(2) . . ?
O21 Si9 C49 109.7(2) . . ?
O9 Si9 C49 106.4(2) . . ?
O8 Si9 C49 109.4(2) . . ?
O22 Si10 O10 111.6(2) . . ?
O22 Si10 O9 111.9(2) . . ?
O10 Si10 O9 107.6(2) . . ?
O22 Si10 C55 110.2(2) . . ?
O10 Si10 C55 107.4(2) . . ?
O9 Si10 C55 107.9(2) . . ?
O23 Si11 O11 112.40(19) . . ?
O23 Si11 O10 111.3(2) . . ?
O11 Si11 O10 108.5(2) . . ?
O23 Si11 C61 112.1(3) . . ?
O11 Si11 C61 105.9(3) . . ?
O10 Si11 C61 106.2(3) . . ?
O24 Si12 O11 112.2(2) . . ?
O24 Si12 O12 111.37(19) . . ?
O11 Si12 O12 107.7(2) . . ?
O24 Si12 C67 111.1(3) . . ?
O11 Si12 C67 106.3(3) . . ?
O12 Si12 C67 108.0(3) . . ?
O16 Na1 N6A 113.45(14) . . ?
O16 Na1 O21 145.00(15) . . ?
N6A Na1 O21 101.54(14) . . ?
O16 Na1 N6 114.57(15) . . ?
O21 Na1 N6 100.40(15) . . ?
O16 Na1 O22 69.96(14) . . ?
N6A Na1 O22 113.42(13) . . ?
O21 Na1 O22 97.32(14) . . ?
N6 Na1 O22 114.85(14) . . ?
O16 Na1 O15 101.20(14) . . ?
N6A Na1 O15 101.54(13) . . ?
O21 Na1 O15 69.95(13) . . ?
N6 Na1 O15 100.04(13) . . ?
O22 Na1 O15 144.69(14) . . ?
O27 Na2 O24 105.9(3) . . ?
O27 Na2 O17 115.7(3) . . ?
O24 Na2 O17 138.35(15) . . ?
O27 Na2 O18 109.4(2) . . ?
O24 Na2 O18 69.44(13) . . ?
O17 Na2 O18 97.15(14) . . ?
O27 Na2 O23 110.9(2) . . ?
O24 Na2 O23 95.58(14) . . ?
O17 Na2 O23 68.75(13) . . ?
O18 Na2 O23 139.50(15) . . ?
Si2 O1 Si1 136.0(2) . . ?
Si2 O2 Si3 130.7(2) . . ?
Si3 O3 Si4 150.5(3) . . ?
Si4 O4 Si5 131.1(2) . . ?
Si6 O5 Si5 148.9(2) . . ?
Si1 O6 Si6 130.7(2) . . ?
Si8 O7 Si7 137.2(2) . . ?
Si8 O8 Si9 132.1(2) . . ?
Si9 O9 Si10 146.4(2) . . ?
Si10 O10 Si11 129.6(2) . . ?
Si12 O11 Si11 147.1(2) . . ?
Si7 O12 Si12 131.7(2) . . ?
Si1 O13 Mn1 134.1(2) . . ?
Si1 O13 Mn4 124.27(19) . . ?
Mn1 O13 Mn4 99.73(14) . . ?
Si2 O14 Mn2 135.5(2) . . ?
Si2 O14 Mn4 123.28(19) . . ?
Mn2 O14 Mn4 98.57(14) . . ?
Si3 O15 Mn2 135.6(2) . . ?
Si3 O15 Na1 118.8(2) . . ?
Mn2 O15 Na1 93.56(15) . . ?
Si4 O16 Mn3 137.4(2) . . ?
Si4 O16 Na1 116.2(2) . . ?
Mn3 O16 Na1 94.28(14) . . ?
Si5 O17 Mn3 135.7(2) . . ?
Si6 O18 Mn1 135.8(2) . . ?
Si7 O19 Mn1 134.3(2) . . ?
Si7 O19 Mn4 124.0(2) . . ?
Mn1 O19 Mn4 100.02(14) . . ?
Si8 O20 Mn2 133.8(2) . . ?
Si8 O20 Mn4 125.02(19) . . ?
Mn2 O20 Mn4 98.90(14) . . ?
Si9 O21 Mn2 136.9(2) . . ?
Si9 O21 Na1 120.0(2) . . ?
Mn2 O21 Na1 94.39(14) . . ?
Si10 O22 Mn3 136.7(2) . . ?
Si10 O22 Na1 120.2(2) . . ?
Mn3 O22 Na1 94.68(15) . . ?
Si11 O23 Mn3 136.0(2) . . ?
Si12 O24 Mn1 135.6(2) . . ?
C6 C1 C2 116.7(7) . . ?
C6 C1 Si1 122.6(6) . . ?
C2 C1 Si1 120.7(6) . . ?
C3 C2 C1 121.4(7) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C4 C3 C2 120.2(8) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.7(7) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 119.3(8) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 121.7(8) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C12 C7 C8 116.8(6) . . ?
C12 C7 Si2 121.0(6) . . ?
C8 C7 Si2 122.1(6) . . ?
C7 C8 C9 122.4(7) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C10 C9 C8 119.6(7) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 120.2(7) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 120.4(7) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 120.5(7) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C18 117.7(7) . . ?
C14 C13 Si3 121.8(6) . . ?
C18 C13 Si3 120.3(6) . . ?
C13 C14 C15 121.9(8) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C16 C15 C14 117.5(8) . . ?
C16 C15 H15 121.2 . . ?
C14 C15 H15 121.2 . . ?
C17 C16 C15 122.2(7) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C16 C17 C18 120.0(8) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 120.5(8) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C24 116.9(5) . . ?
C20 C19 Si4 121.2(4) . . ?
C24 C19 Si4 121.9(4) . . ?
C19 C20 C21 121.9(6) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C22 C21 C20 119.9(6) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 119.4(6) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 120.6(6) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C19 121.2(6) . . ?
C23 C24 H24 119.4 . . ?
C19 C24 H24 119.4 . . ?
C30 C25 C26 115.6(7) . . ?
C30 C25 Si5 123.6(6) . . ?
C26 C25 Si5 120.7(6) . . ?
C27 C26 C25 121.9(7) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C28 C27 C26 119.5(7) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C29 C28 C27 119.8(7) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.1(7) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 122.8(8) . . ?
C25 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
C36 C31 C32 119.8(2) . . ?
C36 C31 Si6 119.1(3) . . ?
C32 C31 Si6 121.1(3) . . ?
C33 C32 C31 120.1(2) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.1(2) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 119.9(2) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 120.0(2) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 120.1(2) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
C32A C31A C36A 119.8(2) . . ?
C32A C31A Si6 118.4(4) . . ?
C36A C31A Si6 121.8(4) . . ?
C33A C32A C31A 120.2(2) . . ?
C33A C32A H32A 119.9 . . ?
C31A C32A H32A 119.9 . . ?
C32A C33A C34A 120.0(2) . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C35A C34A C33A 119.9(2) . . ?
C35A C34A H34A 120.1 . . ?
C33A C34A H34A 120.1 . . ?
C36A C35A C34A 120.1(2) . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C35A C36A C31A 120.1(2) . . ?
C35A C36A H36A 120.0 . . ?
C31A C36A H36A 120.0 . . ?
C38 C37 C42 117.9(5) . . ?
C38 C37 Si7 119.2(5) . . ?
C42 C37 Si7 122.9(4) . . ?
C39 C38 C37 121.0(7) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C40 119.9(7) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C41 C40 C39 120.3(6) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 119.9(7) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C37 121.0(6) . . ?
C41 C42 H42 119.5 . . ?
C37 C42 H42 119.5 . . ?
C48 C43 C44 116.9(5) . . ?
C48 C43 Si8 121.3(4) . . ?
C44 C43 Si8 121.6(4) . . ?
C43 C44 C45 121.5(6) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 H44 119.2 . . ?
C46 C45 C44 120.5(6) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 119.4(6) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C46 C47 C48 119.8(6) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C43 C48 C47 121.9(6) . . ?
C43 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?
C50 C49 C54 116.9(5) . . ?
C50 C49 Si9 120.1(4) . . ?
C54 C49 Si9 123.0(5) . . ?
C49 C50 C51 122.0(6) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 H50 119.0 . . ?
C52 C51 C50 119.2(7) . . ?
C52 C51 H51 120.4 . . ?
C50 C51 H51 120.4 . . ?
C53 C52 C51 119.5(6) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C52 C53 C54 120.8(7) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C53 C54 C49 121.7(6) . . ?
C53 C54 H54 119.2 . . ?
C49 C54 H54 119.2 . . ?
C56 C55 C60 116.9(6) . . ?
C56 C55 Si10 120.7(5) . . ?
C60 C55 Si10 122.3(5) . . ?
C55 C56 C57 122.0(7) . . ?
C55 C56 H56 119.0 . . ?
C57 C56 H56 119.0 . . ?
C58 C57 C56 120.0(8) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C59 120.0(7) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 C60 120.0(8) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C55 C60 C59 121.2(7) . . ?
C55 C60 H60 119.4 . . ?
C59 C60 H60 119.4 . . ?
C66 C61 C62 117.5(7) . . ?
C66 C61 Si11 122.7(6) . . ?
C62 C61 Si11 119.8(6) . . ?
C63 C62 C61 120.7(8) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C64 C63 C62 119.7(8) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C65 C64 C63 121.2(7) . . ?
C65 C64 H64 119.4 . . ?
C63 C64 H64 119.4 . . ?
C64 C65 C66 120.0(8) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C61 C66 C65 121.0(8) . . ?
C61 C66 H66 119.5 . . ?
C65 C66 H66 119.5 . . ?
C72 C67 C68 115.7(7) . . ?
C72 C67 Si12 121.4(6) . . ?
C68 C67 Si12 122.8(6) . . ?
C69 C68 C67 121.3(8) . . ?
C69 C68 H68 119.3 . . ?
C67 C68 H68 119.3 . . ?
C68 C69 C70 120.9(8) . . ?
C68 C69 H69 119.5 . . ?
C70 C69 H69 119.5 . . ?
C71 C70 C69 118.3(7) . . ?
C71 C70 H70 120.9 . . ?
C69 C70 H70 120.9 . . ?
C70 C71 C72 121.8(8) . . ?
C70 C71 H71 119.1 . . ?
C72 C71 H71 119.1 . . ?
C67 C72 C71 121.4(8) . . ?
C67 C72 H72 119.3 . . ?
C71 C72 H72 119.3 . . ?
C73 O25 Mn1 121.4(6) . . ?
C73 N1 C75 121.9(3) . . ?
C73 N1 C74 121.0(3) . . ?
C75 N1 C74 117.1(2) . . ?
O25 C73 N1 125.2(4) . . ?
O25 C73 H73A 117.4 . . ?
N1 C73 H73A 117.4 . . ?
N1 C74 H74A 109.5 . . ?
N1 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N1 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N1 C75 H75A 109.5 . . ?
N1 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
N1 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73A O25A Mn1 122.3(6) . . ?
C73A N1A C75A 122.3(3) . . ?
C73A N1A C74A 120.6(3) . . ?
C75A N1A C74A 117.1(2) . . ?
O25A C73A N1A 125.0(4) . . ?
O25A C73A H73B 117.5 . . ?
N1A C73A H73B 117.5 . . ?
N1A C74A H74D 109.5 . . ?
N1A C74A H74E 109.5 . . ?
H74D C74A H74E 109.5 . . ?
N1A C74A H74F 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
N1A C75A H75D 109.5 . . ?
N1A C75A H75E 109.5 . . ?
H75D C75A H75E 109.5 . . ?
N1A C75A H75F 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
C76 O26 Mn2 116.8(6) . . ?
C76 N2 C78 121.8(3) . . ?
C76 N2 C77 121.5(3) . . ?
C78 N2 C77 116.7(2) . . ?
O26 C76 N2 126.2(4) . . ?
O26 C76 H76A 116.9 . . ?
N2 C76 H76A 116.9 . . ?
N2 C77 H77A 109.5 . . ?
N2 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
N2 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N2 C78 H78A 109.5 . . ?
N2 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
N2 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76A O26A Mn2 129.7(6) . . ?
C76A N2A C78A 121.7(3) . . ?
C76A N2A C77A 121.2(3) . . ?
C78A N2A C77A 117.1(2) . . ?
O26A C76A N2A 126.2(4) . . ?
O26A C76A H76B 116.9 . . ?
N2A C76A H76B 116.9 . . ?
N2A C77A H77D 109.5 . . ?
N2A C77A H77E 109.5 . . ?
H77D C77A H77E 109.5 . . ?
N2A C77A H77F 109.5 . . ?
H77D C77A H77F 109.5 . . ?
H77E C77A H77F 109.5 . . ?
N2A C78A H78D 109.5 . . ?
N2A C78A H78E 109.5 . . ?
H78D C78A H78E 109.5 . . ?
N2A C78A H78F 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
C83 N3 C79 115.9(6) . . ?
C83 N3 Mn3 121.6(4) . . ?
C79 N3 Mn3 122.5(5) . . ?
N3 C79 C80 122.2(7) . . ?
N3 C79 H79 118.9 . . ?
C80 C79 H79 118.9 . . ?
C81 C80 C79 118.9(7) . . ?
C81 C80 H80 120.6 . . ?
C79 C80 H80 120.6 . . ?
C82 C81 C80 119.7(8) . . ?
C82 C81 H81 120.1 . . ?
C80 C81 H81 120.1 . . ?
C81 C82 C83 120.9(8) . . ?
C81 C82 H82 119.6 . . ?
C83 C82 H82 119.6 . . ?
N3 C83 C82 122.3(7) . . ?
N3 C83 H83 118.8 . . ?
C82 C83 H83 118.8 . . ?
C84 N4 C95 117.4(4) . . ?
C84 N4 Mn4 124.82(15) . . ?
C95 N4 Mn4 117.7(3) . . ?
C93 N5 C94 118.2(6) . . ?
C93 N5 Mn4 124.6(4) . . ?
C94 N5 Mn4 117.1(4) . . ?
N4 C84 C85 121.7(4) . . ?
N4 C84 H84 119.2 . . ?
C85 C84 H84 119.2 . . ?
C86 C85 C84 121.0(7) . . ?
C86 C85 H85 119.5 . . ?
C84 C85 H85 119.5 . . ?
C85 C86 C87 118.5(7) . . ?
C85 C86 H86 120.7 . . ?
C87 C86 H86 120.7 . . ?
C86 C87 C95 118.1(6) . . ?
C86 C87 C88 123.4(7) . . ?
C95 C87 C88 118.5(7) . . ?
C89 C88 C87 120.7(7) . . ?
C89 C88 H88 119.6 . . ?
C87 C88 H88 119.6 . . ?
C88 C89 C90 121.2(7) . . ?
C88 C89 H89 119.4 . . ?
C90 C89 H89 119.4 . . ?
C91 C90 C94 117.5(7) . . ?
C91 C90 C89 123.3(7) . . ?
C94 C90 C89 119.2(7) . . ?
C92 C91 C90 119.9(7) . . ?
C92 C91 H91 120.1 . . ?
C90 C91 H91 120.1 . . ?
C91 C92 C93 119.0(7) . . ?
C91 C92 H92 120.5 . . ?
C93 C92 H92 120.5 . . ?
N5 C93 C92 123.1(7) . . ?
N5 C93 H93 118.5 . . ?
C92 C93 H93 118.5 . . ?
N5 C94 C90 122.2(7) . . ?
N5 C94 C95 117.2(6) . . ?
C90 C94 C95 120.6(7) . . ?
N4 C95 C87 123.2(6) . . ?
N4 C95 C94 116.9(6) . . ?
C87 C95 C94 119.8(5) . . ?
C96 N6 C100 117.9(2) . . ?
C96 N6 Na1 121.0(2) . . ?
C100 N6 Na1 121.1(2) . . ?
N6 C96 C97 122.3(2) . . ?
N6 C96 H96A 118.8 . . ?
C97 C96 H96A 118.8 . . ?
C98 C97 C96 119.8(2) . . ?
C98 C97 H97A 120.1 . . ?
C96 C97 H97A 120.1 . . ?
C97 C98 C99 118.0(2) . . ?
C97 C98 H98A 121.0 . . ?
C99 C98 H98A 121.0 . . ?
C100 C99 C98 119.7(2) . . ?
C100 C99 H99A 120.1 . . ?
C98 C99 H99A 120.1 . . ?
N6 C100 C99 122.2(2) . . ?
N6 C100 H10B 118.9 . . ?
C99 C100 H10B 118.9 . . ?
C10D N6A C96A 117.9(2) . . ?
C10D N6A Na1 121.5(2) . . ?
C96A N6A Na1 120.62(19) . . ?
N6A C96A C97A 122.3(2) . . ?
N6A C96A H96B 118.9 . . ?
C97A C96A H96B 118.9 . . ?
C96A C97A C98A 119.9(2) . . ?
C96A C97A H97B 120.1 . . ?
C98A C97A H97B 120.1 . . ?
C97A C98A C99A 118.0(2) . . ?
C97A C98A H98B 121.0 . . ?
C99A C98A H98B 121.0 . . ?
C10D C99A C98A 119.7(2) . . ?
C10D C99A H99B 120.1 . . ?
C98A C99A H99B 120.1 . . ?
N6A C10D C99A 122.2(2) . . ?
N6A C10D H10C 118.9 . . ?
C99A C10D H10C 118.9 . . ?
C101 N7 C103 121.7(3) . . ?
C101 N7 C102 121.6(3) . . ?
C103 N7 C102 116.7(2) . . ?
O27 C101 N7 127.1(4) . . ?
O27 C101 H10D 116.5 . . ?
N7 C101 H10D 116.5 . . ?
N7 C102 H10E 109.5 . . ?
N7 C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
N7 C102 H10G 109.5 . . ?
H10E C102 H10G 109.5 . . ?
H10F C102 H10G 109.5 . . ?
N7 C103 H10H 109.5 . . ?
N7 C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
N7 C103 H10J 109.5 . . ?
H10H C103 H10J 109.5 . . ?
H10I C103 H10J 109.5 . . ?
C10A N7A C10C 121.9(3) . . ?
C10A N7A C10B 121.5(3) . . ?
C10C N7A C10B 116.6(2) . . ?
O27A C10A N7A 127.3(4) . . ?
O27A C10A H11E 116.3 . . ?
N7A C10A H11E 116.3 . . ?
N7A C10B H10K 109.5 . . ?
N7A C10B H10L 109.5 . . ?
H10K C10B H10L 109.5 . . ?
N7A C10B H10M 109.5 . . ?
H10K C10B H10M 109.5 . . ?
H10L C10B H10M 109.5 . . ?
N7A C10C H10N 109.5 . . ?
N7A C10C H10O 109.5 . . ?
H10N C10C H10O 109.5 . . ?
N7A C10C H10P 109.5 . . ?
H10N C10C H10P 109.5 . . ?
H10O C10C H10P 109.5 . . ?
C104 N8 C105 121.8(3) . . ?
C104 N8 C106 121.5(3) . . ?
C105 N8 C106 116.7(2) . . ?
O28 C104 N8 127.1(4) . . ?
O28 C104 H11F 116.4 . . ?
N8 C104 H11F 116.4 . . ?
N8 C105 H10Q 109.5 . . ?
N8 C105 H10R 109.5 . . ?
H10Q C105 H10R 109.5 . . ?
N8 C105 H10S 109.5 . . ?
H10Q C105 H10S 109.5 . . ?
H10R C105 H10S 109.5 . . ?
N8 C106 H10T 109.5 . . ?
N8 C106 H10U 109.5 . . ?
H10T C106 H10U 109.5 . . ?
N8 C106 H10V 109.5 . . ?
H10T C106 H10V 109.5 . . ?
H10U C106 H10V 109.5 . . ?
C107 N9 C108 121.8(3) . . ?
C107 N9 C109 121.5(3) . . ?
C108 N9 C109 116.6(3) . . ?
O29 C107 N9 126.9(4) . . ?
O29 C107 H10W 116.5 . . ?
N9 C107 H10W 116.5 . . ?
N9 C108 H10X 109.5 . . ?
N9 C108 H10Y 109.5 . . ?
H10X C108 H10Y 109.5 . . ?
N9 C108 H10Z 109.5 . . ?
H10X C108 H10Z 109.5 . . ?
H10Y C108 H10Z 109.5 . . ?
N9 C109 H11B 109.5 . . ?
N9 C109 H11C 109.5 . . ?
H11B C109 H11C 109.5 . . ?
N9 C109 H11D 109.5 . . ?
H11B C109 H11D 109.5 . . ?
H11C C109 H11D 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O14 Si2 O1 Si1 26.1(4) . . . . ?
O2 Si2 O1 Si1 -95.1(4) . . . . ?
C7 Si2 O1 Si1 146.6(4) . . . . ?
O13 Si1 O1 Si2 -25.7(4) . . . . ?
O6 Si1 O1 Si2 95.3(4) . . . . ?
C1 Si1 O1 Si2 -145.9(4) . . . . ?
O14 Si2 O2 Si3 16.1(4) . . . . ?
O1 Si2 O2 Si3 137.6(3) . . . . ?
C7 Si2 O2 Si3 -106.6(4) . . . . ?
O15 Si3 O2 Si2 -8.4(4) . . . . ?
O3 Si3 O2 Si2 -130.7(3) . . . . ?
C13 Si3 O2 Si2 110.9(4) . . . . ?
O15 Si3 O3 Si4 0.6(6) . . . . ?
O2 Si3 O3 Si4 123.9(5) . . . . ?
C13 Si3 O3 Si4 -119.9(5) . . . . ?
O16 Si4 O3 Si3 -3.2(6) . . . . ?
O4 Si4 O3 Si3 -125.2(5) . . . . ?
C19 Si4 O3 Si3 118.6(5) . . . . ?
O16 Si4 O4 Si5 -12.3(4) . . . . ?
O3 Si4 O4 Si5 112.1(3) . . . . ?
C19 Si4 O4 Si5 -135.2(3) . . . . ?
O17 Si5 O4 Si4 11.0(4) . . . . ?
O5 Si5 O4 Si4 -113.5(3) . . . . ?
C25 Si5 O4 Si4 132.2(4) . . . . ?
O18 Si6 O5 Si5 4.8(6) . . . . ?
O6 Si6 O5 Si5 -118.3(5) . . . . ?
C31A Si6 O5 Si5 128.5(5) . . . . ?
O17 Si5 O5 Si6 -3.8(6) . . . . ?
O4 Si5 O5 Si6 120.4(5) . . . . ?
C25 Si5 O5 Si6 -124.3(5) . . . . ?
O13 Si1 O6 Si6 -19.9(4) . . . . ?
O1 Si1 O6 Si6 -140.0(3) . . . . ?
C1 Si1 O6 Si6 103.2(4) . . . . ?
O18 Si6 O6 Si1 10.1(4) . . . . ?
O5 Si6 O6 Si1 133.4(3) . . . . ?
C31A Si6 O6 Si1 -107.8(3) . . . . ?
O20 Si8 O7 Si7 -23.8(4) . . . . ?
O8 Si8 O7 Si7 98.5(4) . . . . ?
C43 Si8 O7 Si7 -144.1(4) . . . . ?
O19 Si7 O7 Si8 23.1(4) . . . . ?
O12 Si7 O7 Si8 -98.1(4) . . . . ?
C37 Si7 O7 Si8 143.5(4) . . . . ?
O20 Si8 O8 Si9 -9.3(4) . . . . ?
O7 Si8 O8 Si9 -129.9(3) . . . . ?
C43 Si8 O8 Si9 113.2(3) . . . . ?
O21 Si9 O8 Si8 1.4(4) . . . . ?
O9 Si9 O8 Si8 125.3(3) . . . . ?
C49 Si9 O8 Si8 -119.0(3) . . . . ?
O21 Si9 O9 Si10 -9.2(5) . . . . ?
O8 Si9 O9 Si10 -131.3(4) . . . . ?
C49 Si9 O9 Si10 111.2(5) . . . . ?
O22 Si10 O9 Si9 9.8(5) . . . . ?
O10 Si10 O9 Si9 132.7(4) . . . . ?
C55 Si10 O9 Si9 -111.6(5) . . . . ?
O22 Si10 O10 Si11 13.0(4) . . . . ?
O9 Si10 O10 Si11 -110.2(3) . . . . ?
C55 Si10 O10 Si11 133.9(3) . . . . ?
O23 Si11 O10 Si10 -14.4(4) . . . . ?
O11 Si11 O10 Si10 109.8(3) . . . . ?
C61 Si11 O10 Si10 -136.7(4) . . . . ?
O24 Si12 O11 Si11 1.2(6) . . . . ?
O12 Si12 O11 Si11 124.1(5) . . . . ?
C67 Si12 O11 Si11 -120.3(5) . . . . ?
O23 Si11 O11 Si12 -2.4(6) . . . . ?
O10 Si11 O11 Si12 -125.9(5) . . . . ?
C61 Si11 O11 Si12 120.4(5) . . . . ?
O19 Si7 O12 Si12 16.0(4) . . . . ?
O7 Si7 O12 Si12 136.8(3) . . . . ?
C37 Si7 O12 Si12 -106.2(3) . . . . ?
O24 Si12 O12 Si7 -8.2(4) . . . . ?
O11 Si12 O12 Si7 -131.6(3) . . . . ?
C67 Si12 O12 Si7 114.0(4) . . . . ?
O6 Si1 O13 Mn1 16.2(3) . . . . ?
O1 Si1 O13 Mn1 136.1(3) . . . . ?
C1 Si1 O13 Mn1 -106.3(4) . . . . ?
O6 Si1 O13 Mn4 -144.9(2) . . . . ?
O1 Si1 O13 Mn4 -25.0(3) . . . . ?
C1 Si1 O13 Mn4 92.7(3) . . . . ?
O2 Si2 O14 Mn2 -12.4(4) . . . . ?
O1 Si2 O14 Mn2 -133.0(3) . . . . ?
C7 Si2 O14 Mn2 109.6(4) . . . . ?
O2 Si2 O14 Mn4 144.8(2) . . . . ?
O1 Si2 O14 Mn4 24.1(3) . . . . ?
C7 Si2 O14 Mn4 -93.2(3) . . . . ?
O3 Si3 O15 Mn2 114.1(3) . . . . ?
O2 Si3 O15 Mn2 -6.8(4) . . . . ?
C13 Si3 O15 Mn2 -124.6(4) . . . . ?
O3 Si3 O15 Na1 -17.4(3) . . . . ?
O2 Si3 O15 Na1 -138.3(2) . . . . ?
C13 Si3 O15 Na1 103.9(3) . . . . ?
O21 Mn2 O15 Si3 -168.7(3) . . . . ?
O14 Mn2 O15 Si3 8.8(3) . . . . ?
O26A Mn2 O15 Si3 105.0(4) . . . . ?
O26 Mn2 O15 Si3 101.5(4) . . . . ?
Cl1 Mn2 O15 Si3 -80.3(3) . . . . ?
O21 Mn2 O15 Na1 -29.83(15) . . . . ?
O14 Mn2 O15 Na1 147.65(14) . . . . ?
O26A Mn2 O15 Na1 -116.2(3) . . . . ?
O26 Mn2 O15 Na1 -119.6(3) . . . . ?
Cl1 Mn2 O15 Na1 58.54(10) . . . . ?
O3 Si4 O16 Mn3 -109.7(3) . . . . ?
O4 Si4 O16 Mn3 11.7(4) . . . . ?
C19 Si4 O16 Mn3 132.9(3) . . . . ?
O3 Si4 O16 Na1 21.4(3) . . . . ?
O4 Si4 O16 Na1 142.8(2) . . . . ?
C19 Si4 O16 Na1 -95.9(3) . . . . ?
O5 Si5 O17 Mn3 114.6(3) . . . . ?
O4 Si5 O17 Mn3 -7.7(4) . . . . ?
C25 Si5 O17 Mn3 -127.4(4) . . . . ?
O5 Si6 O18 Mn1 -114.0(3) . . . . ?
O6 Si6 O18 Mn1 7.7(4) . . . . ?
C31A Si6 O18 Mn1 121.3(3) . . . . ?
O12 Si7 O19 Mn1 -14.3(4) . . . . ?
O7 Si7 O19 Mn1 -135.0(3) . . . . ?
C37 Si7 O19 Mn1 107.0(3) . . . . ?
O12 Si7 O19 Mn4 147.5(2) . . . . ?
O7 Si7 O19 Mn4 26.8(3) . . . . ?
C37 Si7 O19 Mn4 -91.2(3) . . . . ?
O8 Si8 O20 Mn2 12.2(4) . . . . ?
O7 Si8 O20 Mn2 133.8(3) . . . . ?
C43 Si8 O20 Mn2 -108.4(3) . . . . ?
O8 Si8 O20 Mn4 -147.0(2) . . . . ?
O7 Si8 O20 Mn4 -25.4(3) . . . . ?
C43 Si8 O20 Mn4 92.5(3) . . . . ?
O9 Si9 O21 Mn2 -114.6(3) . . . . ?
O8 Si9 O21 Mn2 6.7(4) . . . . ?
C49 Si9 O21 Mn2 127.0(3) . . . . ?
O9 Si9 O21 Na1 23.6(3) . . . . ?
O8 Si9 O21 Na1 144.9(2) . . . . ?
C49 Si9 O21 Na1 -94.8(3) . . . . ?
O15 Mn2 O21 Si9 174.9(3) . . . . ?
O20 Mn2 O21 Si9 -4.6(3) . . . . ?
O26A Mn2 O21 Si9 -94.1(4) . . . . ?
O26 Mn2 O21 Si9 -96.4(4) . . . . ?
Cl1 Mn2 O21 Si9 85.7(3) . . . . ?
O15 Mn2 O21 Na1 30.27(15) . . . . ?
O20 Mn2 O21 Na1 -149.19(14) . . . . ?
O26A Mn2 O21 Na1 121.3(3) . . . . ?
O26 Mn2 O21 Na1 119.0(3) . . . . ?
Cl1 Mn2 O21 Na1 -58.88(11) . . . . ?
O10 Si10 O22 Mn3 -6.2(4) . . . . ?
O9 Si10 O22 Mn3 114.5(3) . . . . ?
C55 Si10 O22 Mn3 -125.4(3) . . . . ?
O10 Si10 O22 Na1 -145.3(2) . . . . ?
O9 Si10 O22 Na1 -24.6(3) . . . . ?
C55 Si10 O22 Na1 95.5(3) . . . . ?
O23 Mn3 O22 Si10 2.1(3) . . . . ?
O16 Mn3 O22 Si10 -175.5(3) . . . . ?
N3 Mn3 O22 Si10 92.9(3) . . . . ?
Cl1 Mn3 O22 Si10 -87.7(3) . . . . ?
O23 Mn3 O22 Na1 147.51(15) . . . . ?
O16 Mn3 O22 Na1 -30.09(15) . . . . ?
N3 Mn3 O22 Na1 -121.68(13) . . . . ?
Cl1 Mn3 O22 Na1 57.66(11) . . . . ?
O11 Si11 O23 Mn3 -112.4(3) . . . . ?
O10 Si11 O23 Mn3 9.6(4) . . . . ?
C61 Si11 O23 Mn3 128.4(4) . . . . ?
O11 Si12 O24 Mn1 116.1(3) . . . . ?
O12 Si12 O24 Mn1 -4.7(4) . . . . ?
C67 Si12 O24 Mn1 -125.1(4) . . . . ?
O13 Si1 C1 C6 -98.0(8) . . . . ?
O6 Si1 C1 C6 139.1(8) . . . . ?
O1 Si1 C1 C6 21.1(9) . . . . ?
O13 Si1 C1 C2 80.2(8) . . . . ?
O6 Si1 C1 C2 -42.7(8) . . . . ?
O1 Si1 C1 C2 -160.8(7) . . . . ?
C6 C1 C2 C3 1.1(14) . . . . ?
Si1 C1 C2 C3 -177.2(7) . . . . ?
C1 C2 C3 C4 -1.5(14) . . . . ?
C2 C3 C4 C5 0.2(15) . . . . ?
C3 C4 C5 C6 1.5(14) . . . . ?
C2 C1 C6 C5 0.6(14) . . . . ?
Si1 C1 C6 C5 178.8(7) . . . . ?
C4 C5 C6 C1 -1.9(14) . . . . ?
O14 Si2 C7 C12 -56.4(7) . . . . ?
O2 Si2 C7 C12 65.7(7) . . . . ?
O1 Si2 C7 C12 -176.6(6) . . . . ?
O14 Si2 C7 C8 121.5(6) . . . . ?
O2 Si2 C7 C8 -116.4(6) . . . . ?
O1 Si2 C7 C8 1.4(7) . . . . ?
C12 C7 C8 C9 -0.9(12) . . . . ?
Si2 C7 C8 C9 -178.9(6) . . . . ?
C7 C8 C9 C10 1.8(12) . . . . ?
C8 C9 C10 C11 -1.3(12) . . . . ?
C9 C10 C11 C12 0.1(12) . . . . ?
C8 C7 C12 C11 -0.3(11) . . . . ?
Si2 C7 C12 C11 177.7(6) . . . . ?
C10 C11 C12 C7 0.7(12) . . . . ?
O15 Si3 C13 C14 124.0(6) . . . . ?
O3 Si3 C13 C14 -114.5(6) . . . . ?
O2 Si3 C13 C14 2.7(7) . . . . ?
O15 Si3 C13 C18 -51.0(7) . . . . ?
O3 Si3 C13 C18 70.5(6) . . . . ?
O2 Si3 C13 C18 -172.4(6) . . . . ?
C18 C13 C14 C15 -0.8(11) . . . . ?
Si3 C13 C14 C15 -176.0(6) . . . . ?
C13 C14 C15 C16 -0.4(11) . . . . ?
C14 C15 C16 C17 2.3(11) . . . . ?
C15 C16 C17 C18 -2.9(12) . . . . ?
C14 C13 C18 C17 0.3(11) . . . . ?
Si3 C13 C18 C17 175.5(6) . . . . ?
C16 C17 C18 C13 1.5(11) . . . . ?
O16 Si4 C19 C20 119.6(5) . . . . ?
O3 Si4 C19 C20 -3.4(5) . . . . ?
O4 Si4 C19 C20 -119.0(5) . . . . ?
O16 Si4 C19 C24 -58.7(6) . . . . ?
O3 Si4 C19 C24 178.3(5) . . . . ?
O4 Si4 C19 C24 62.7(6) . . . . ?
C24 C19 C20 C21 1.7(10) . . . . ?
Si4 C19 C20 C21 -176.6(6) . . . . ?
C19 C20 C21 C22 -2.2(12) . . . . ?
C20 C21 C22 C23 0.2(13) . . . . ?
C21 C22 C23 C24 2.3(14) . . . . ?
C22 C23 C24 C19 -2.8(14) . . . . ?
C20 C19 C24 C23 0.8(11) . . . . ?
Si4 C19 C24 C23 179.2(7) . . . . ?
O17 Si5 C25 C30 -112.7(9) . . . . ?
O5 Si5 C25 C30 9.1(10) . . . . ?
O4 Si5 C25 C30 125.0(8) . . . . ?
O17 Si5 C25 C26 64.0(9) . . . . ?
O5 Si5 C25 C26 -174.2(7) . . . . ?
O4 Si5 C25 C26 -58.3(9) . . . . ?
C30 C25 C26 C27 -1.4(15) . . . . ?
Si5 C25 C26 C27 -178.3(7) . . . . ?
C25 C26 C27 C28 4.7(15) . . . . ?
C26 C27 C28 C29 -4.1(15) . . . . ?
C27 C28 C29 C30 0.4(15) . . . . ?
C26 C25 C30 C29 -2.5(15) . . . . ?
Si5 C25 C30 C29 174.3(8) . . . . ?
C28 C29 C30 C25 3.1(16) . . . . ?
O18 Si6 C31 C36 -127.7(3) . . . . ?
O5 Si6 C31 C36 110.4(3) . . . . ?
O6 Si6 C31 C36 -5.2(3) . . . . ?
C31A Si6 C31 C36 -62(2) . . . . ?
O18 Si6 C31 C32 52.3(3) . . . . ?
O5 Si6 C31 C32 -69.6(3) . . . . ?
O6 Si6 C31 C32 174.8(3) . . . . ?
O18 Si6 C31A C32A -170.5(3) . . . . ?
O5 Si6 C31A C32A 64.9(3) . . . . ?
O6 Si6 C31A C32A -51.8(3) . . . . ?
O18 Si6 C31A C36A 9.5(3) . . . . ?
O5 Si6 C31A C36A -115.1(3) . . . . ?
O6 Si6 C31A C36A 128.2(3) . . . . ?
O19 Si7 C37 C38 -68.5(5) . . . . ?
O12 Si7 C37 C38 53.4(5) . . . . ?
O7 Si7 C37 C38 172.0(5) . . . . ?
O19 Si7 C37 C42 112.5(5) . . . . ?
O12 Si7 C37 C42 -125.6(5) . . . . ?
O7 Si7 C37 C42 -7.0(6) . . . . ?
C42 C37 C38 C39 -1.3(10) . . . . ?
Si7 C37 C38 C39 179.7(6) . . . . ?
C37 C38 C39 C40 1.0(12) . . . . ?
C38 C39 C40 C41 -0.5(12) . . . . ?
C39 C40 C41 C42 0.2(12) . . . . ?
C40 C41 C42 C37 -0.5(11) . . . . ?
C38 C37 C42 C41 1.0(9) . . . . ?
Si7 C37 C42 C41 -180.0(5) . . . . ?
O20 Si8 C43 C48 104.1(5) . . . . ?
O8 Si8 C43 C48 -18.4(5) . . . . ?
O7 Si8 C43 C48 -137.3(5) . . . . ?
O20 Si8 C43 C44 -71.6(5) . . . . ?
O8 Si8 C43 C44 165.9(4) . . . . ?
O7 Si8 C43 C44 47.0(5) . . . . ?
C48 C43 C44 C45 -0.9(9) . . . . ?
Si8 C43 C44 C45 175.0(5) . . . . ?
C43 C44 C45 C46 0.2(10) . . . . ?
C44 C45 C46 C47 0.1(11) . . . . ?
C45 C46 C47 C48 0.4(12) . . . . ?
C44 C43 C48 C47 1.4(9) . . . . ?
Si8 C43 C48 C47 -174.5(5) . . . . ?
C46 C47 C48 C43 -1.1(11) . . . . ?
O21 Si9 C49 C50 -46.9(5) . . . . ?
O9 Si9 C49 C50 -169.3(5) . . . . ?
O8 Si9 C49 C50 73.7(5) . . . . ?
O21 Si9 C49 C54 132.1(5) . . . . ?
O9 Si9 C49 C54 9.7(6) . . . . ?
O8 Si9 C49 C54 -107.3(5) . . . . ?
C54 C49 C50 C51 -1.6(9) . . . . ?
Si9 C49 C50 C51 177.5(5) . . . . ?
C49 C50 C51 C52 -0.1(11) . . . . ?
C50 C51 C52 C53 1.8(11) . . . . ?
C51 C52 C53 C54 -1.7(12) . . . . ?
C52 C53 C54 C49 -0.1(11) . . . . ?
C50 C49 C54 C53 1.7(10) . . . . ?
Si9 C49 C54 C53 -177.3(5) . . . . ?
O22 Si10 C55 C56 -61.6(6) . . . . ?
O10 Si10 C55 C56 176.7(5) . . . . ?
O9 Si10 C55 C56 60.9(6) . . . . ?
O22 Si10 C55 C60 115.5(5) . . . . ?
O10 Si10 C55 C60 -6.3(6) . . . . ?
O9 Si10 C55 C60 -122.0(5) . . . . ?
C60 C55 C56 C57 0.7(10) . . . . ?
Si10 C55 C56 C57 177.9(6) . . . . ?
C55 C56 C57 C58 -0.2(12) . . . . ?
C56 C57 C58 C59 -0.9(12) . . . . ?
C57 C58 C59 C60 1.3(12) . . . . ?
C56 C55 C60 C59 -0.2(10) . . . . ?
Si10 C55 C60 C59 -177.4(5) . . . . ?
C58 C59 C60 C55 -0.8(11) . . . . ?
O23 Si11 C61 C66 113.2(7) . . . . ?
O11 Si11 C61 C66 -9.8(8) . . . . ?
O10 Si11 C61 C66 -125.0(7) . . . . ?
O23 Si11 C61 C62 -68.8(7) . . . . ?
O11 Si11 C61 C62 168.2(6) . . . . ?
O10 Si11 C61 C62 52.9(7) . . . . ?
C66 C61 C62 C63 1.2(12) . . . . ?
Si11 C61 C62 C63 -176.9(6) . . . . ?
C61 C62 C63 C64 -0.7(13) . . . . ?
C62 C63 C64 C65 -1.1(13) . . . . ?
C63 C64 C65 C66 2.4(13) . . . . ?
C62 C61 C66 C65 0.1(12) . . . . ?
Si11 C61 C66 C65 178.2(6) . . . . ?
C64 C65 C66 C61 -1.9(13) . . . . ?
O24 Si12 C67 C72 177.6(8) . . . . ?
O11 Si12 C67 C72 -60.1(10) . . . . ?
O12 Si12 C67 C72 55.2(10) . . . . ?
O24 Si12 C67 C68 -6.0(10) . . . . ?
O11 Si12 C67 C68 116.3(9) . . . . ?
O12 Si12 C67 C68 -128.3(9) . . . . ?
Si12 C67 C68 C69 -176.6(8) . . . . ?
C67 C68 C69 C70 -6.1(16) . . . . ?
C68 C69 C70 C71 9.1(16) . . . . ?
C69 C70 C71 C72 -5.9(16) . . . . ?
C68 C67 C72 C71 3.2(16) . . . . ?
Si12 C67 C72 C71 179.9(8) . . . . ?
C70 C71 C72 C67 -0.2(17) . . . . ?
Mn1 O25 C73 N1 -174.0(6) . . . . ?
Mn1 O25A C73A N1A 176.6(6) . . . . ?
Mn2 O26 C76 N2 161.8(6) . . . . ?
Mn2 O26A C76A N2A 175.6(6) . . . . ?
C95 N4 C84 C85 1.9(6) . . . . ?
Mn4 N4 C84 C85 178.8(5) . . . . ?
N4 C84 C85 C86 0.6(10) . . . . ?
C84 C85 C86 C87 -2.1(13) . . . . ?
C85 C86 C87 C95 1.2(13) . . . . ?
C85 C86 C87 C88 -178.8(8) . . . . ?
C86 C87 C88 C89 -179.5(9) . . . . ?
C95 C87 C88 C89 0.5(14) . . . . ?
C87 C88 C89 C90 -0.7(14) . . . . ?
C88 C89 C90 C91 -178.8(9) . . . . ?
C88 C89 C90 C94 1.7(14) . . . . ?
C94 C90 C91 C92 1.6(14) . . . . ?
C89 C90 C91 C92 -177.8(9) . . . . ?
C90 C91 C92 C93 1.2(14) . . . . ?
C94 N5 C93 C92 2.2(12) . . . . ?
Mn4 N5 C93 C92 -174.0(6) . . . . ?
C91 C92 C93 N5 -3.3(14) . . . . ?
C93 N5 C94 C90 0.8(12) . . . . ?
Mn4 N5 C94 C90 177.3(7) . . . . ?
C93 N5 C94 C95 -179.8(7) . . . . ?
Mn4 N5 C94 C95 -3.3(9) . . . . ?
C91 C90 C94 N5 -2.7(13) . . . . ?
C89 C90 C94 N5 176.7(8) . . . . ?
C91 C90 C94 C95 177.9(8) . . . . ?
C89 C90 C94 C95 -2.6(14) . . . . ?
C84 N4 C95 C87 -3.0(10) . . . . ?
Mn4 N4 C95 C87 179.9(7) . . . . ?
C84 N4 C95 C94 179.7(6) . . . . ?
Mn4 N4 C95 C94 2.6(9) . . . . ?
C86 C87 C95 N4 1.4(14) . . . . ?
C88 C87 C95 N4 -178.6(7) . . . . ?
C86 C87 C95 C94 178.7(8) . . . . ?
C88 C87 C95 C94 -1.4(13) . . . . ?
N5 C94 C95 N4 0.5(12) . . . . ?
C90 C94 C95 N4 179.9(8) . . . . ?
N5 C94 C95 C87 -176.9(8) . . . . ?
C90 C94 C95 C87 2.5(14) . . . . ?

_refine_diff_density_max         2.302
_refine_diff_density_min         -1.410
_refine_diff_density_rms         0.125

_shelxl_version_number           2013-4

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 2168293'
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2022-04-23 deposited with the CCDC.	2022-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C84 H90 Cl Mn6 O33 Si12, C3.50 H17.25 Na O6.875, 0.75(C4 H8 O2)'
_chemical_formula_sum            'C90.50 H113.25 Cl Mn6 Na O41.375 Si12'
_chemical_formula_weight         2588.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   17.1275(8)
_cell_length_b                   26.9431(12)
_cell_length_c                   32.7551(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15115.4(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    12000
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      63.6

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_F_000             5333
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    5.595
_shelx_estimated_absorpt_T_min   0.245
_shelx_estimated_absorpt_T_max   0.335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.123
_exptl_absorpt_correction_T_max  0.234
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10. 
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            185704
_diffrn_reflns_av_unetI/netI     0.0849
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.698
_diffrn_reflns_theta_max         67.968
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             26336
_reflns_number_gt                18467
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.864
_reflns_Friedel_fraction_max     0.970
_reflns_Friedel_fraction_full    0.975

_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       'APEX3 (Bruker, 2018)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'

_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+180P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.303(16)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         26336
_refine_ls_number_parameters     1133
_refine_ls_number_restraints     589
_refine_ls_R_factor_all          0.1723
_refine_ls_R_factor_gt           0.1469
_refine_ls_wR_factor_ref         0.3104
_refine_ls_wR_factor_gt          0.2969
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      2.235
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.5794(3) 0.53783(16) 0.19151(11) 0.1065(16) Uani 1 1 d D . . . .
Mn2 Mn 0.6159(2) 0.43327(13) 0.19168(10) 0.0820(11) Uani 1 1 d D . . . .
Mn3 Mn 0.7708(2) 0.39042(16) 0.18991(10) 0.0856(11) Uani 1 1 d D . . . .
Mn4 Mn 0.9013(2) 0.46396(13) 0.18881(10) 0.0760(10) Uani 1 1 d D . . . .
Mn5 Mn 0.8779(3) 0.57013(19) 0.18903(12) 0.131(2) Uani 1 1 d D . . . .
Mn6 Mn 0.71857(16) 0.60679(12) 0.19033(8) 0.0604(8) Uani 1 1 d D . . . .
Cl1 Cl 0.7429(2) 0.49917(14) 0.19112(10) 0.0374(7) Uani 1 1 d . . . . .
Si1 Si 0.5758(2) 0.48202(15) 0.28077(10) 0.0329(8) Uani 1 1 d D . . . .
Si2 Si 0.6837(2) 0.39322(15) 0.27886(11) 0.0340(9) Uani 1 1 d D . . . .
Si3 Si 0.8578(2) 0.41289(15) 0.27773(11) 0.0375(9) Uani 1 1 d D . . . .
Si4 Si 0.9185(2) 0.51802(16) 0.27726(10) 0.0348(9) Uani 1 1 d D . . . .
Si5 Si 0.8115(2) 0.60740(14) 0.27741(10) 0.0329(9) Uani 1 1 d D . . . .
Si6 Si 0.6383(2) 0.58840(15) 0.27958(11) 0.0367(9) Uani 1 1 d D . . . .
Si7 Si 0.5717(2) 0.48246(15) 0.10336(11) 0.0384(9) Uani 1 1 d D . . . .
Si8 Si 0.6792(3) 0.39388(15) 0.10248(11) 0.0424(10) Uani 1 1 d D . . . .
Si9 Si 0.8546(2) 0.41058(15) 0.10170(11) 0.0370(9) Uani 1 1 d D . . . .
Si10 Si 0.9093(2) 0.51678(15) 0.09981(10) 0.0338(9) Uani 1 1 d D . . . .
Si11 Si 0.8006(2) 0.60562(13) 0.10101(10) 0.0306(8) Uani 1 1 d D . . . .
Si12 Si 0.6275(2) 0.58999(15) 0.10349(10) 0.0340(9) Uani 1 1 d D . . . .
O1 O 0.6328(8) 0.4387(5) 0.2983(3) 0.066(4) Uani 1 1 d . . . . .
O2 O 0.7735(6) 0.3994(4) 0.2950(3) 0.047(3) Uani 1 1 d . . . . .
O3 O 0.8815(6) 0.4675(4) 0.2956(3) 0.039(2) Uani 1 1 d . . . . .
O4 O 0.8648(6) 0.5624(4) 0.2955(3) 0.043(3) Uani 1 1 d . . . . .
O5 O 0.7249(6) 0.5984(4) 0.2968(3) 0.049(3) Uani 1 1 d . . . . .
O6 O 0.6114(6) 0.5339(4) 0.2967(3) 0.044(3) Uani 1 1 d . . . . .
O7 O 0.5685(6) 0.4801(4) 0.2324(3) 0.045(3) Uani 1 1 d . . . . .
O8 O 0.6796(7) 0.3915(4) 0.2300(3) 0.042(3) Uani 1 1 d . . . . .
O9 O 0.8591(8) 0.4112(5) 0.2290(3) 0.068(4) Uani 1 1 d . . . . .
O10 O 0.9226(6) 0.5169(4) 0.2294(3) 0.042(3) Uani 1 1 d . . . . .
O11 O 0.8075(7) 0.6089(4) 0.2290(3) 0.046(3) Uani 1 1 d . . . . .
O12 O 0.6358(7) 0.5922(5) 0.2313(3) 0.062(4) Uani 1 1 d . . . . .
O13 O 0.6329(7) 0.4409(5) 0.0846(3) 0.056(3) Uani 1 1 d . . . . .
O14 O 0.7687(7) 0.3973(4) 0.0846(4) 0.055(3) Uani 1 1 d . . . . .
O15 O 0.8768(7) 0.4637(4) 0.0822(3) 0.042(2) Uani 1 1 d . . . . .
O16 O 0.8484(5) 0.5581(4) 0.0836(3) 0.031(2) Uani 1 1 d . . . . .
O17 O 0.7134(5) 0.6022(4) 0.0841(3) 0.038(2) Uani 1 1 d . . . . .
O18 O 0.6021(7) 0.5365(4) 0.0863(3) 0.053(3) Uani 1 1 d . . . . .
O19 O 0.5659(6) 0.4800(4) 0.1522(3) 0.042(3) Uani 1 1 d . . . . .
O20 O 0.6733(7) 0.3912(4) 0.1505(3) 0.048(3) Uani 1 1 d . . . . .
O21 O 0.8619(7) 0.4119(5) 0.1503(3) 0.062(4) Uani 1 1 d . . . . .
O22 O 0.9174(6) 0.5169(4) 0.1485(3) 0.042(3) Uani 1 1 d . . . . .
O23 O 0.8045(7) 0.6075(4) 0.1497(3) 0.047(3) Uani 1 1 d . . . . .
O24 O 0.6281(7) 0.5916(4) 0.1519(3) 0.053(3) Uani 1 1 d . . . . .
C1 C 0.4768(3) 0.4717(4) 0.3037(2) 0.063(3) Uani 0.5 1 d D . P A 1
C2 C 0.4403(7) 0.4255(5) 0.3000(5) 0.063(3) Uani 0.5 1 d D . P A 1
H2A H 0.4652 0.3999 0.2862 0.076 Uiso 0.5 1 calc R U P A 1
C3 C 0.3667(8) 0.4179(8) 0.3170(6) 0.063(3) Uani 0.5 1 d D . P A 1
H3A H 0.3426 0.3871 0.3146 0.076 Uiso 0.5 1 calc R U P A 1
C4 C 0.3291(6) 0.4563(9) 0.3378(5) 0.063(3) Uani 0.5 1 d D . P A 1
H4A H 0.2800 0.4512 0.3491 0.076 Uiso 0.5 1 calc R U P A 1
C5 C 0.3655(7) 0.5024(8) 0.3415(6) 0.063(3) Uani 0.5 1 d D . P A 1
H5A H 0.3406 0.5281 0.3553 0.076 Uiso 0.5 1 calc R U P A 1
C6 C 0.4391(6) 0.5102(6) 0.3245(5) 0.063(3) Uani 0.5 1 d D . P A 1
H6A H 0.4632 0.5409 0.3269 0.076 Uiso 0.5 1 calc R U P A 1
C1A C 0.4835(3) 0.4740(4) 0.3109(2) 0.063(3) Uani 0.5 1 d D . P A 2
C2A C 0.4440(8) 0.4287(5) 0.3104(5) 0.063(3) Uani 0.5 1 d D . P A 2
H2AA H 0.4635 0.4024 0.2951 0.076 Uiso 0.5 1 calc R U P A 2
C3A C 0.3754(9) 0.4228(8) 0.3327(6) 0.063(3) Uani 0.5 1 d D . P A 2
H3AA H 0.3492 0.3925 0.3323 0.076 Uiso 0.5 1 calc R U P A 2
C4A C 0.3460(7) 0.4621(9) 0.3558(5) 0.063(3) Uani 0.5 1 d D . P A 2
H4AA H 0.3002 0.4582 0.3707 0.076 Uiso 0.5 1 calc R U P A 2
C5A C 0.3854(9) 0.5075(8) 0.3563(6) 0.063(3) Uani 0.5 1 d D . P A 2
H5AA H 0.3659 0.5337 0.3716 0.076 Uiso 0.5 1 calc R U P A 2
C6A C 0.4540(8) 0.5134(6) 0.3339(5) 0.063(3) Uani 0.5 1 d D . P A 2
H6AA H 0.4801 0.5437 0.3344 0.076 Uiso 0.5 1 calc R U P A 2
C7 C 0.6545(5) 0.3309(2) 0.2994(3) 0.078(3) Uani 0.5 1 d D . P B 1
C8 C 0.5890(9) 0.3065(5) 0.2837(5) 0.078(3) Uani 0.5 1 d D . P B 1
H8A H 0.5598 0.3212 0.2630 0.093 Uiso 0.5 1 calc R U P B 1
C9 C 0.5674(12) 0.2602(5) 0.2990(7) 0.078(3) Uani 0.5 1 d D . P B 1
H9A H 0.5238 0.2440 0.2885 0.093 Uiso 0.5 1 calc R U P B 1
C10 C 0.6110(12) 0.2381(4) 0.3300(6) 0.078(3) Uani 0.5 1 d D . P B 1
H10A H 0.5966 0.2072 0.3402 0.093 Uiso 0.5 1 calc R U P B 1
C11 C 0.6764(13) 0.2623(5) 0.3457(6) 0.078(3) Uani 0.5 1 d D . P B 1
H11A H 0.7056 0.2476 0.3663 0.093 Uiso 0.5 1 calc R U P B 1
C12 C 0.6981(10) 0.3086(5) 0.3304(5) 0.078(3) Uani 0.5 1 d D . P B 1
H12A H 0.7417 0.3247 0.3410 0.093 Uiso 0.5 1 calc R U P B 1
C7A C 0.6466(5) 0.3341(3) 0.3019(3) 0.078(3) Uani 0.5 1 d D . P B 2
C8A C 0.5878(9) 0.3353(5) 0.3315(5) 0.078(3) Uani 0.5 1 d D . P B 2
H8AA H 0.5670 0.3656 0.3398 0.093 Uiso 0.5 1 calc R U P B 2
C9A C 0.5603(11) 0.2913(6) 0.3486(6) 0.078(3) Uani 0.5 1 d D . P B 2
H9AA H 0.5212 0.2922 0.3683 0.093 Uiso 0.5 1 calc R U P B 2
C10A C 0.5914(11) 0.2458(5) 0.3363(6) 0.078(3) Uani 0.5 1 d D . P B 2
H10B H 0.5731 0.2165 0.3477 0.093 Uiso 0.5 1 calc R U P B 2
C11A C 0.6501(13) 0.2445(3) 0.3068(7) 0.078(3) Uani 0.5 1 d D . P B 2
H11B H 0.6709 0.2143 0.2985 0.093 Uiso 0.5 1 calc R U P B 2
C12A C 0.6776(11) 0.2885(2) 0.2896(6) 0.078(3) Uani 0.5 1 d D . P B 2
H12B H 0.7167 0.2875 0.2700 0.093 Uiso 0.5 1 calc R U P B 2
C13 C 0.9300(4) 0.3689(2) 0.3012(3) 0.063(3) Uani 0.5 1 d D . P C 1
C14 C 0.9857(8) 0.3454(6) 0.2768(4) 0.063(3) Uani 0.5 1 d D . P C 1
H14A H 0.9870 0.3515 0.2488 0.075 Uiso 0.5 1 calc R U P C 1
C15 C 1.0393(9) 0.3127(7) 0.2942(6) 0.063(3) Uani 0.5 1 d D . P C 1
H15A H 1.0763 0.2971 0.2779 0.075 Uiso 0.5 1 calc R U P C 1
C16 C 1.0374(8) 0.3035(6) 0.3361(6) 0.063(3) Uani 0.5 1 d D . P C 1
H16A H 1.0732 0.2817 0.3478 0.075 Uiso 0.5 1 calc R U P C 1
C17 C 0.9818(11) 0.3270(8) 0.3605(5) 0.063(3) Uani 0.5 1 d D . P C 1
H17A H 0.9806 0.3209 0.3885 0.075 Uiso 0.5 1 calc R U P C 1
C18 C 0.9282(9) 0.3597(6) 0.3431(3) 0.063(3) Uani 0.5 1 d D . P C 1
H18A H 0.8912 0.3753 0.3595 0.075 Uiso 0.5 1 calc R U P C 1
C13A C 0.9276(5) 0.3672(3) 0.3010(2) 0.063(3) Uani 0.5 1 d D . P C 2
C14A C 1.0080(4) 0.3737(6) 0.2962(5) 0.063(3) Uani 0.5 1 d D . P C 2
H14B H 1.0270 0.4007 0.2816 0.075 Uiso 0.5 1 calc R U P C 2
C15A C 1.0599(6) 0.3398(7) 0.3135(6) 0.063(3) Uani 0.5 1 d D . P C 2
H15B H 1.1135 0.3442 0.3103 0.075 Uiso 0.5 1 calc R U P C 2
C16A C 1.0317(9) 0.2993(6) 0.3355(5) 0.063(3) Uani 0.5 1 d D . P C 2
H16B H 1.0664 0.2767 0.3470 0.075 Uiso 0.5 1 calc R U P C 2
C17A C 0.9514(10) 0.2927(6) 0.3403(6) 0.063(3) Uani 0.5 1 d D . P C 2
H17B H 0.9325 0.2657 0.3549 0.075 Uiso 0.5 1 calc R U P C 2
C18A C 0.8995(7) 0.3266(5) 0.3230(5) 0.063(3) Uani 0.5 1 d D . P C 2
H18B H 0.8460 0.3222 0.3262 0.075 Uiso 0.5 1 calc R U P C 2
C19 C 1.0154(3) 0.5246(4) 0.3034(2) 0.074(4) Uani 0.5 1 d D . P D 1
C20 C 1.0442(7) 0.4862(6) 0.3279(5) 0.074(4) Uani 0.5 1 d D . P D 1
H20A H 1.0152 0.4573 0.3311 0.089 Uiso 0.5 1 calc R U P D 1
C21 C 1.1161(8) 0.4911(8) 0.3473(6) 0.074(4) Uani 0.5 1 d D . P D 1
H21A H 1.1351 0.4655 0.3635 0.089 Uiso 0.5 1 calc R U P D 1
C22 C 1.1598(6) 0.5345(9) 0.3425(5) 0.074(4) Uani 0.5 1 d D . P D 1
H22A H 1.2078 0.5378 0.3554 0.089 Uiso 0.5 1 calc R U P D 1
C23 C 1.1312(8) 0.5729(8) 0.3181(6) 0.074(4) Uani 0.5 1 d D . P D 1
H23A H 1.1602 0.6018 0.3149 0.089 Uiso 0.5 1 calc R U P D 1
C24 C 1.0592(7) 0.5680(6) 0.2986(5) 0.074(4) Uani 0.5 1 d D . P D 1
H24A H 1.0403 0.5937 0.2824 0.089 Uiso 0.5 1 calc R U P D 1
C19A C 1.0230(3) 0.5238(4) 0.2938(2) 0.074(4) Uani 0.5 1 d D . P D 2
C20A C 1.0602(6) 0.4842(6) 0.3134(5) 0.074(4) Uani 0.5 1 d D . P D 2
H20B H 1.0331 0.4549 0.3183 0.089 Uiso 0.5 1 calc R U P D 2
C21A C 1.1379(6) 0.4886(8) 0.3256(6) 0.074(4) Uani 0.5 1 d D . P D 2
H21B H 1.1625 0.4622 0.3386 0.089 Uiso 0.5 1 calc R U P D 2
C22A C 1.1788(5) 0.5325(9) 0.3183(5) 0.074(4) Uani 0.5 1 d D . P D 2
H22B H 1.2306 0.5355 0.3264 0.089 Uiso 0.5 1 calc R U P D 2
C23A C 1.1417(7) 0.5721(8) 0.2987(7) 0.074(4) Uani 0.5 1 d D . P D 2
H23B H 1.1689 0.6014 0.2938 0.089 Uiso 0.5 1 calc R U P D 2
C24A C 1.0641(6) 0.5677(6) 0.2865(6) 0.074(4) Uani 0.5 1 d D . P D 2
H24B H 1.0396 0.5941 0.2734 0.089 Uiso 0.5 1 calc R U P D 2
C25 C 0.8519(5) 0.6659(2) 0.3000(2) 0.065(3) Uani 0.5 1 d D . P E 1
C26 C 0.8208(10) 0.7119(2) 0.2889(6) 0.065(3) Uani 0.5 1 d D . P E 1
H26A H 0.7799 0.7135 0.2703 0.078 Uiso 0.5 1 calc R U P E 1
C27 C 0.8508(12) 0.7554(3) 0.3057(7) 0.065(3) Uani 0.5 1 d D . P E 1
H27A H 0.8300 0.7860 0.2983 0.078 Uiso 0.5 1 calc R U P E 1
C28 C 0.9122(11) 0.7532(4) 0.3337(6) 0.065(3) Uani 0.5 1 d D . P E 1
H28A H 0.9323 0.7823 0.3449 0.078 Uiso 0.5 1 calc R U P E 1
C29 C 0.9434(12) 0.7073(5) 0.3448(7) 0.065(3) Uani 0.5 1 d D . P E 1
H29A H 0.9843 0.7058 0.3634 0.078 Uiso 0.5 1 calc R U P E 1
C30 C 0.9134(10) 0.6638(4) 0.3280(6) 0.065(3) Uani 0.5 1 d D . P E 1
H30A H 0.9343 0.6332 0.3355 0.078 Uiso 0.5 1 calc R U P E 1
C25A C 0.8404(5) 0.6688(2) 0.2997(2) 0.065(3) Uani 0.5 1 d D . P E 2
C26A C 0.7894(8) 0.7092(3) 0.2974(6) 0.065(3) Uani 0.5 1 d D . P E 2
H26B H 0.7411 0.7056 0.2848 0.078 Uiso 0.5 1 calc R U P E 2
C27A C 0.8109(11) 0.7549(3) 0.3139(7) 0.065(3) Uani 0.5 1 d D . P E 2
H27B H 0.7769 0.7817 0.3123 0.078 Uiso 0.5 1 calc R U P E 2
C28A C 0.8834(12) 0.7604(4) 0.3328(6) 0.065(3) Uani 0.5 1 d D . P E 2
H28B H 0.8977 0.7909 0.3438 0.078 Uiso 0.5 1 calc R U P E 2
C29A C 0.9344(11) 0.7201(5) 0.3351(7) 0.065(3) Uani 0.5 1 d D . P E 2
H29B H 0.9827 0.7238 0.3477 0.078 Uiso 0.5 1 calc R U P E 2
C30A C 0.9130(8) 0.6744(4) 0.3186(6) 0.065(3) Uani 0.5 1 d D . P E 2
H30B H 0.9471 0.6476 0.3202 0.078 Uiso 0.5 1 calc R U P E 2
C31 C 0.5724(5) 0.6344(3) 0.3052(2) 0.063(3) Uani 0.5 1 d D . P F 1
C32 C 0.4924(5) 0.6344(6) 0.2968(5) 0.063(3) Uani 0.5 1 d D . P F 1
H32A H 0.4719 0.6116 0.2784 0.075 Uiso 0.5 1 calc R U P F 1
C33 C 0.4434(7) 0.6686(7) 0.3158(6) 0.063(3) Uani 0.5 1 d D . P F 1
H33A H 0.3902 0.6686 0.3101 0.075 Uiso 0.5 1 calc R U P F 1
C34 C 0.4741(10) 0.7029(6) 0.3435(5) 0.063(3) Uani 0.5 1 d D . P F 1
H34A H 0.4414 0.7257 0.3562 0.075 Uiso 0.5 1 calc R U P F 1
C35 C 0.5539(11) 0.7029(6) 0.3520(6) 0.063(3) Uani 0.5 1 d D . P F 1
H35A H 0.5744 0.7257 0.3704 0.075 Uiso 0.5 1 calc R U P F 1
C36 C 0.6030(8) 0.6687(5) 0.3329(5) 0.063(3) Uani 0.5 1 d D . P F 1
H36A H 0.6562 0.6688 0.3386 0.075 Uiso 0.5 1 calc R U P F 1
C31A C 0.5672(4) 0.6327(2) 0.3034(3) 0.063(3) Uani 0.5 1 d D . P F 2
C32A C 0.5046(7) 0.6511(6) 0.2805(4) 0.063(3) Uani 0.5 1 d D . P F 2
H32B H 0.4983 0.6414 0.2535 0.075 Uiso 0.5 1 calc R U P F 2
C33A C 0.4518(9) 0.6840(7) 0.2982(6) 0.063(3) Uani 0.5 1 d D . P F 2
H33B H 0.4102 0.6962 0.2829 0.075 Uiso 0.5 1 calc R U P F 2
C34A C 0.4611(9) 0.6987(5) 0.3388(6) 0.063(3) Uani 0.5 1 d D . P F 2
H34B H 0.4258 0.7206 0.3506 0.075 Uiso 0.5 1 calc R U P F 2
C35A C 0.5235(11) 0.6803(7) 0.3616(5) 0.063(3) Uani 0.5 1 d D . P F 2
H35B H 0.5298 0.6901 0.3887 0.075 Uiso 0.5 1 calc R U P F 2
C36A C 0.5764(9) 0.6474(6) 0.3440(3) 0.063(3) Uani 0.5 1 d D . P F 2
H36B H 0.6180 0.6352 0.3593 0.075 Uiso 0.5 1 calc R U P F 2
C37 C 0.4747(4) 0.4770(3) 0.0773(3) 0.075(4) Uani 0.5 1 d D . P G 1
C38 C 0.4704(7) 0.4606(7) 0.0369(3) 0.075(4) Uani 0.5 1 d D . P G 1
H38A H 0.5158 0.4524 0.0229 0.090 Uiso 0.5 1 calc R U P G 1
C39 C 0.3982(9) 0.4566(9) 0.0175(5) 0.075(4) Uani 0.5 1 d D . P G 1
H39A H 0.3955 0.4457 -0.0093 0.090 Uiso 0.5 1 calc R U P G 1
C40 C 0.3300(7) 0.4690(7) 0.0385(6) 0.075(4) Uani 0.5 1 d D . P G 1
H40A H 0.2818 0.4663 0.0256 0.090 Uiso 0.5 1 calc R U P G 1
C41 C 0.3341(4) 0.4853(9) 0.0788(6) 0.075(4) Uani 0.5 1 d D . P G 1
H41A H 0.2886 0.4936 0.0928 0.090 Uiso 0.5 1 calc R U P G 1
C42 C 0.4062(3) 0.4894(8) 0.0982(5) 0.075(4) Uani 0.5 1 d D . P G 1
H42A H 0.4089 0.5003 0.1251 0.090 Uiso 0.5 1 calc R U P G 1
C37A C 0.4757(4) 0.4663(3) 0.0793(3) 0.075(4) Uani 0.5 1 d D . P G 2
C38A C 0.4548(8) 0.4869(7) 0.0417(4) 0.075(4) Uani 0.5 1 d D . P G 2
H38B H 0.4886 0.5087 0.0286 0.090 Uiso 0.5 1 calc R U P G 2
C39A C 0.3834(9) 0.4749(8) 0.0238(5) 0.075(4) Uani 0.5 1 d D . P G 2
H39B H 0.3697 0.4886 -0.0012 0.090 Uiso 0.5 1 calc R U P G 2
C40A C 0.3326(7) 0.4422(7) 0.0435(6) 0.075(4) Uani 0.5 1 d D . P G 2
H40B H 0.2849 0.4342 0.0315 0.090 Uiso 0.5 1 calc R U P G 2
C41A C 0.3533(7) 0.4216(8) 0.0810(6) 0.075(4) Uani 0.5 1 d D . P G 2
H41B H 0.3194 0.3998 0.0941 0.090 Uiso 0.5 1 calc R U P G 2
C42A C 0.4246(7) 0.4336(7) 0.0989(5) 0.075(4) Uani 0.5 1 d D . P G 2
H42B H 0.4383 0.4198 0.1239 0.090 Uiso 0.5 1 calc R U P G 2
C43 C 0.6360(5) 0.3345(2) 0.08275(18) 0.056(2) Uani 0.5 1 d D . P H 1
C44 C 0.5576(6) 0.3328(5) 0.0711(5) 0.056(2) Uani 0.5 1 d D . P H 1
H44A H 0.5268 0.3611 0.0731 0.067 Uiso 0.5 1 calc R U P H 1
C45 C 0.5255(9) 0.2887(6) 0.0564(6) 0.056(2) Uani 0.5 1 d D . P H 1
H45A H 0.4733 0.2877 0.0486 0.067 Uiso 0.5 1 calc R U P H 1
C46 C 0.5715(12) 0.2462(4) 0.0533(4) 0.056(2) Uani 0.5 1 d D . P H 1
H46A H 0.5501 0.2168 0.0435 0.067 Uiso 0.5 1 calc R U P H 1
C47 C 0.6499(11) 0.2478(3) 0.0650(6) 0.056(2) Uani 0.5 1 d D . P H 1
H47A H 0.6807 0.2195 0.0629 0.067 Uiso 0.5 1 calc R U P H 1
C48 C 0.6820(8) 0.2919(3) 0.0796(5) 0.056(2) Uani 0.5 1 d D . P H 1
H48A H 0.7343 0.2929 0.0874 0.067 Uiso 0.5 1 calc R U P H 1
C43A C 0.6341(5) 0.3368(2) 0.0797(2) 0.056(2) Uani 0.5 1 d D . P H 2
C44A C 0.5572(6) 0.3241(5) 0.0894(5) 0.056(2) Uani 0.5 1 d D . P H 2
H44B H 0.5284 0.3440 0.1071 0.067 Uiso 0.5 1 calc R U P H 2
C45A C 0.5234(9) 0.2818(6) 0.0725(6) 0.056(2) Uani 0.5 1 d D . P H 2
H45B H 0.4722 0.2734 0.0790 0.067 Uiso 0.5 1 calc R U P H 2
C46A C 0.5663(11) 0.2519(4) 0.0459(4) 0.056(2) Uani 0.5 1 d D . P H 2
H46B H 0.5438 0.2236 0.0347 0.067 Uiso 0.5 1 calc R U P H 2
C47A C 0.6432(11) 0.2645(5) 0.0362(5) 0.056(2) Uani 0.5 1 d D . P H 2
H47B H 0.6718 0.2446 0.0185 0.067 Uiso 0.5 1 calc R U P H 2
C48A C 0.6770(8) 0.3069(4) 0.0531(5) 0.056(2) Uani 0.5 1 d D . P H 2
H48B H 0.7282 0.3153 0.0466 0.067 Uiso 0.5 1 calc R U P H 2
C49 C 0.9287(5) 0.3639(3) 0.0842(2) 0.080(4) Uani 0.5 1 d D . P I 1
C50 C 0.9112(10) 0.3133(3) 0.0854(5) 0.080(4) Uani 0.5 1 d D . P I 1
H50A H 0.8628 0.3027 0.0949 0.096 Uiso 0.5 1 calc R U P I 1
C51 C 0.9661(13) 0.2785(5) 0.0724(6) 0.080(4) Uani 0.5 1 d D . P I 1
H51A H 0.9542 0.2449 0.0732 0.096 Uiso 0.5 1 calc R U P I 1
C52 C 1.0388(11) 0.2942(7) 0.0582(5) 0.080(4) Uani 0.5 1 d D . P I 1
H52A H 1.0755 0.2710 0.0495 0.096 Uiso 0.5 1 calc R U P I 1
C53 C 1.0564(8) 0.3447(8) 0.0569(6) 0.080(4) Uani 0.5 1 d D . P I 1
H53A H 1.1049 0.3553 0.0475 0.096 Uiso 0.5 1 calc R U P I 1
C54 C 1.0015(6) 0.3795(6) 0.0699(5) 0.080(4) Uani 0.5 1 d D . P I 1
H54A H 1.0134 0.4132 0.0691 0.096 Uiso 0.5 1 calc R U P I 1
C49A C 0.9108(6) 0.3565(3) 0.0810(2) 0.080(4) Uani 0.5 1 d D . P I 2
C50A C 0.8765(9) 0.3244(5) 0.0527(5) 0.080(4) Uani 0.5 1 d D . P I 2
H50B H 0.8255 0.3299 0.0441 0.096 Uiso 0.5 1 calc R U P I 2
C51A C 0.9185(13) 0.2842(6) 0.0374(6) 0.080(4) Uani 0.5 1 d D . P I 2
H51B H 0.8955 0.2629 0.0185 0.096 Uiso 0.5 1 calc R U P I 2
C52A C 0.9950(13) 0.2758(6) 0.0503(5) 0.080(4) Uani 0.5 1 d D . P I 2
H52B H 1.0230 0.2490 0.0401 0.096 Uiso 0.5 1 calc R U P I 2
C53A C 1.0294(10) 0.3078(7) 0.0785(6) 0.080(4) Uani 0.5 1 d D . P I 2
H53B H 1.0805 0.3023 0.0872 0.096 Uiso 0.5 1 calc R U P I 2
C54A C 0.9875(7) 0.3480(6) 0.0939(5) 0.080(4) Uani 0.5 1 d D . P I 2
H54B H 1.0106 0.3693 0.1127 0.096 Uiso 0.5 1 calc R U P I 2
C55 C 1.0064(4) 0.5241(4) 0.0740(2) 0.091(4) Uani 0.5 1 d D . P J 1
C56 C 1.0577(7) 0.4839(6) 0.0715(6) 0.091(4) Uani 0.5 1 d D . P J 1
H56A H 1.0437 0.4535 0.0827 0.109 Uiso 0.5 1 calc R U P J 1
C57 C 1.1298(7) 0.4894(9) 0.0524(7) 0.091(4) Uani 0.5 1 d D . P J 1
H57A H 1.1639 0.4626 0.0507 0.109 Uiso 0.5 1 calc R U P J 1
C58 C 1.1510(7) 0.5351(9) 0.0356(6) 0.091(4) Uani 0.5 1 d D . P J 1
H58A H 1.1992 0.5388 0.0228 0.109 Uiso 0.5 1 calc R U P J 1
C59 C 1.0998(10) 0.5753(8) 0.0381(8) 0.091(4) Uani 0.5 1 d D . P J 1
H59A H 1.1139 0.6058 0.0269 0.109 Uiso 0.5 1 calc R U P J 1
C60 C 1.0277(8) 0.5698(5) 0.0572(7) 0.091(4) Uani 0.5 1 d D . P J 1
H60A H 0.9937 0.5967 0.0588 0.109 Uiso 0.5 1 calc R U P J 1
C55A C 1.0078(4) 0.5313(3) 0.0778(3) 0.091(4) Uani 0.5 1 d D . P J 2
C56A C 1.0343(8) 0.5061(7) 0.0432(5) 0.091(4) Uani 0.5 1 d D . P J 2
H56B H 1.0031 0.4820 0.0311 0.109 Uiso 0.5 1 calc R U P J 2
C57A C 1.1075(9) 0.5169(9) 0.0268(6) 0.091(4) Uani 0.5 1 d D . P J 2
H57B H 1.1250 0.5001 0.0038 0.109 Uiso 0.5 1 calc R U P J 2
C58A C 1.1545(7) 0.5530(8) 0.0450(7) 0.091(4) Uani 0.5 1 d D . P J 2
H58B H 1.2034 0.5602 0.0341 0.109 Uiso 0.5 1 calc R U P J 2
C59A C 1.1282(8) 0.5782(9) 0.0795(7) 0.091(4) Uani 0.5 1 d D . P J 2
H59B H 1.1594 0.6023 0.0917 0.109 Uiso 0.5 1 calc R U P J 2
C60A C 1.0550(7) 0.5674(7) 0.0959(6) 0.091(4) Uani 0.5 1 d D . P J 2
H60B H 1.0375 0.5843 0.1189 0.109 Uiso 0.5 1 calc R U P J 2
C61 C 0.8471(3) 0.66286(16) 0.07934(13) 0.0491(17) Uani 1 1 d D . . . .
C62 C 0.8071(4) 0.6921(2) 0.0510(2) 0.0491(17) Uani 1 1 d D . . . .
H62A H 0.7571 0.6831 0.0428 0.059 Uiso 1 1 calc R U . . .
C63 C 0.8418(6) 0.7345(3) 0.0350(3) 0.0491(17) Uani 1 1 d D . . . .
H63A H 0.8150 0.7539 0.0161 0.059 Uiso 1 1 calc R U . . .
C64 C 0.9169(6) 0.7481(3) 0.0472(2) 0.0491(17) Uani 1 1 d D . . . .
H64A H 0.9402 0.7765 0.0365 0.059 Uiso 1 1 calc R U . . .
C65 C 0.9571(5) 0.7191(3) 0.0755(3) 0.0491(17) Uani 1 1 d D . . . .
H65A H 1.0071 0.7281 0.0837 0.059 Uiso 1 1 calc R U . . .
C66 C 0.9223(4) 0.6765(3) 0.0916(2) 0.0491(17) Uani 1 1 d D . . . .
H66A H 0.9492 0.6572 0.1104 0.059 Uiso 1 1 calc R U . . .
C67 C 0.5546(3) 0.6358(2) 0.08442(12) 0.070(2) Uani 1 1 d D . . . .
C68 C 0.4801(4) 0.6216(3) 0.0724(3) 0.070(2) Uani 1 1 d D . . . .
H68A H 0.4652 0.5884 0.0737 0.084 Uiso 1 1 calc R U . . .
C69 C 0.4275(5) 0.6575(4) 0.0583(3) 0.070(2) Uani 1 1 d D . . . .
H69A H 0.3775 0.6483 0.0501 0.084 Uiso 1 1 calc R U . . .
C70 C 0.4504(6) 0.7070(4) 0.0565(3) 0.070(2) Uani 1 1 d D . . . .
H70A H 0.4153 0.7308 0.0471 0.084 Uiso 1 1 calc R U . . .
C71 C 0.5246(7) 0.7215(3) 0.0684(3) 0.070(2) Uani 1 1 d D . . . .
H71A H 0.5378 0.7549 0.0668 0.084 Uiso 1 1 calc R U . . .
C72 C 0.5796(6) 0.6882(2) 0.0827(3) 0.070(2) Uani 1 1 d D . . . .
H72A H 0.6293 0.6982 0.0906 0.084 Uiso 1 1 calc R U . . .
O25 O 0.4395(4) 0.5623(4) 0.1998(4) 0.095(4) Uani 1 1 d D . . . .
H25A H 0.4114 0.5363 0.1991 0.142 Uiso 0.5 1 d R U P K 2
H25B H 0.4260 0.5819 0.1807 0.142 Uiso 0.5 1 d R U P K 2
O26 O 0.2821(6) 0.5874(7) 0.2082(7) 0.095(4) Uani 0.5 1 d D . P L 1
C73 C 0.3839(5) 0.5265(5) 0.2136(8) 0.095(4) Uani 0.5 1 d D . P L 1
H73A H 0.4090 0.5030 0.2318 0.114 Uiso 0.5 1 calc R U P L 1
H73B H 0.3629 0.5084 0.1905 0.114 Uiso 0.5 1 calc R U P L 1
C74 C 0.3184(8) 0.5534(9) 0.2360(7) 0.095(4) Uani 0.5 1 d D . P L 1
H74A H 0.2802 0.5296 0.2458 0.114 Uiso 0.5 1 calc R U P L 1
H74B H 0.3393 0.5713 0.2592 0.114 Uiso 0.5 1 calc R U P L 1
C75 C 0.3380(8) 0.6233(6) 0.1949(8) 0.095(4) Uani 0.5 1 d D . P L 1
H75A H 0.3589 0.6412 0.2182 0.114 Uiso 0.5 1 calc R U P L 1
H75B H 0.3132 0.6471 0.1768 0.114 Uiso 0.5 1 calc R U P L 1
C76 C 0.4036(6) 0.5965(7) 0.1724(6) 0.095(4) Uani 0.5 1 d D . P L 1
H76A H 0.3828 0.5789 0.1490 0.114 Uiso 0.5 1 calc R U P L 1
H76B H 0.4419 0.6203 0.1628 0.114 Uiso 0.5 1 calc R U P L 1
O27 O 0.4992(5) 0.3778(4) 0.1953(5) 0.125(6) Uani 1 1 d D . . . .
H27C H 0.4574 0.3950 0.1956 0.188 Uiso 0.5 1 d R U P M 2
H27D H 0.4989 0.3584 0.1749 0.188 Uiso 0.5 1 d R U P M 2
O28 O 0.3677(8) 0.3164(7) 0.1945(8) 0.125(6) Uani 0.5 1 d D . P N 1
C77 C 0.5044(8) 0.3277(4) 0.1812(7) 0.125(6) Uani 0.5 1 d D . P N 1
H77A H 0.5561 0.3147 0.1866 0.150 Uiso 0.5 1 calc R U P N 1
H77B H 0.4952 0.3264 0.1520 0.150 Uiso 0.5 1 calc R U P N 1
C78 C 0.4433(10) 0.2968(5) 0.2035(8) 0.125(6) Uani 0.5 1 d D . P N 1
H78A H 0.4464 0.2625 0.1947 0.150 Uiso 0.5 1 calc R U P N 1
H78B H 0.4526 0.2980 0.2327 0.150 Uiso 0.5 1 calc R U P N 1
C79 C 0.3625(7) 0.3666(7) 0.2086(8) 0.125(6) Uani 0.5 1 d D . P N 1
H79A H 0.3717 0.3678 0.2378 0.150 Uiso 0.5 1 calc R U P N 1
H79B H 0.3107 0.3796 0.2032 0.150 Uiso 0.5 1 calc R U P N 1
C80 C 0.4236(5) 0.3975(5) 0.1863(7) 0.125(6) Uani 0.5 1 d D . P N 1
H80A H 0.4142 0.3963 0.1571 0.150 Uiso 0.5 1 calc R U P N 1
H80B H 0.4204 0.4318 0.1951 0.150 Uiso 0.5 1 calc R U P N 1
O29 O 0.7980(7) 0.3003(2) 0.1862(5) 0.121(5) Uani 1 1 d D . . . .
H29C H 0.7557 0.2838 0.1868 0.181 Uiso 0.5 1 d R U P O 2
H29D H 0.8262 0.2925 0.2066 0.181 Uiso 0.5 1 d R U P O 2
O30 O 0.8322(14) 0.2003(4) 0.1740(8) 0.121(5) Uani 0.5 1 d D . P P 1
C81 C 0.7374(9) 0.2642(3) 0.1858(8) 0.121(5) Uani 0.5 1 d D . P P 1
H81A H 0.6894 0.2790 0.1758 0.145 Uiso 0.5 1 calc R U P P 1
H81B H 0.7281 0.2521 0.2133 0.145 Uiso 0.5 1 calc R U P P 1
C82 C 0.7617(14) 0.2214(5) 0.1582(8) 0.121(5) Uani 0.5 1 d D . P P 1
H82A H 0.7209 0.1964 0.1574 0.145 Uiso 0.5 1 calc R U P P 1
H82B H 0.7702 0.2333 0.1306 0.145 Uiso 0.5 1 calc R U P P 1
C83 C 0.8930(11) 0.2367(6) 0.1736(9) 0.121(5) Uani 0.5 1 d D . P P 1
H83A H 0.9012 0.2486 0.1460 0.145 Uiso 0.5 1 calc R U P P 1
H83B H 0.9413 0.2222 0.1833 0.145 Uiso 0.5 1 calc R U P P 1
C84 C 0.8689(10) 0.2796(4) 0.2012(7) 0.121(5) Uani 0.5 1 d D . P P 1
H84A H 0.8614 0.2677 0.2289 0.145 Uiso 0.5 1 calc R U P P 1
H84B H 0.9094 0.3047 0.2016 0.145 Uiso 0.5 1 calc R U P P 1
O31 O 1.0414(4) 0.4376(5) 0.1913(5) 0.093(5) Uani 1 1 d D . . . .
H31A H 1.0695 0.4636 0.1906 0.139 Uiso 1 1 d R U . . .
H31B H 1.0525 0.4192 0.1710 0.139 Uiso 1 1 d R U . . .
O33 O 1.0014(6) 0.6217(4) 0.1875(5) 0.125(6) Uani 1 1 d D . . . .
H33C H 1.0414 0.6030 0.1870 0.188 Uiso 0.5 1 d R U P Q 2
H33D H 1.0015 0.6406 0.1667 0.188 Uiso 0.5 1 d R U P Q 2
O34 O 1.1349(9) 0.6778(8) 0.1696(8) 0.125(6) Uani 0.5 1 d D . P R 1
C89 C 1.0697(6) 0.5989(6) 0.1706(7) 0.125(6) Uani 0.5 1 d D . P R 1
H89A H 1.0667 0.5989 0.1411 0.151 Uiso 0.5 1 calc R U P R 1
H89B H 1.0735 0.5648 0.1799 0.151 Uiso 0.5 1 calc R U P R 1
C90 C 1.1412(6) 0.6280(8) 0.1845(8) 0.125(6) Uani 0.5 1 d D . P R 1
H90A H 1.1442 0.6281 0.2141 0.151 Uiso 0.5 1 calc R U P R 1
H90B H 1.1883 0.6126 0.1739 0.151 Uiso 0.5 1 calc R U P R 1
C91 C 1.0668(11) 0.7006(6) 0.1867(8) 0.125(6) Uani 0.5 1 d D . P R 1
H91A H 1.0631 0.7348 0.1775 0.151 Uiso 0.5 1 calc R U P R 1
H91B H 1.0700 0.7005 0.2162 0.151 Uiso 0.5 1 calc R U P R 1
C92 C 0.9952(8) 0.6716(4) 0.1728(7) 0.125(6) Uani 0.5 1 d D . P R 1
H92A H 0.9482 0.6870 0.1835 0.151 Uiso 0.5 1 calc R U P R 1
H92B H 0.9921 0.6717 0.1432 0.151 Uiso 0.5 1 calc R U P R 1
O35 O 0.7067(6) 0.6981(2) 0.1846(5) 0.125(4) Uani 1 1 d D . . . .
O36 O 0.6902(9) 0.7995(3) 0.1703(5) 0.125(4) Uani 1 1 d D . . . .
C93 C 0.7735(6) 0.7286(3) 0.1783(6) 0.125(4) Uani 1 1 d D . . . .
H93A H 0.8148 0.7094 0.1656 0.150 Uiso 1 1 calc R U . . .
H93B H 0.7925 0.7409 0.2043 0.150 Uiso 1 1 calc R U . . .
C94 C 0.7511(9) 0.7720(4) 0.1509(5) 0.125(4) Uani 1 1 d D . . . .
H94A H 0.7960 0.7932 0.1464 0.150 Uiso 1 1 calc R U . . .
H94B H 0.7333 0.7597 0.1246 0.150 Uiso 1 1 calc R U . . .
C95 C 0.6231(7) 0.7687(4) 0.1757(6) 0.125(4) Uani 1 1 d D . . . .
H95A H 0.6052 0.7564 0.1494 0.150 Uiso 1 1 calc R U . . .
H95B H 0.5811 0.7876 0.1880 0.150 Uiso 1 1 calc R U . . .
C96 C 0.6452(8) 0.7252(3) 0.2032(5) 0.125(4) Uani 1 1 d D . . . .
H96A H 0.6619 0.7375 0.2297 0.150 Uiso 1 1 calc R U . . .
H96B H 0.6003 0.7038 0.2073 0.150 Uiso 1 1 calc R U . . .
Na1 Na 0.7378(5) 0.5016(3) 0.4414(2) 0.074(2) Uani 1 1 d D . . . .
O37 O 0.8383(7) 0.4399(6) 0.4412(5) 0.173(5) Uani 1 1 d D . . . .
H37A H 0.8502 0.4337 0.4659 0.260 Uiso 0.875 1 d R U P S 1
H37B H 0.8778 0.4514 0.4287 0.260 Uiso 0.875 1 d R U P S 1
O38 O 0.9779(14) 0.3863(13) 0.4426(11) 0.173(5) Uani 0.125 1 d D . P T 2
C97 C 0.8903(14) 0.4408(11) 0.4071(7) 0.173(5) Uani 0.125 1 d D . P T 2
H97A H 0.9268 0.4681 0.4098 0.208 Uiso 0.125 1 calc R U P T 2
H97B H 0.8611 0.4454 0.3820 0.208 Uiso 0.125 1 calc R U P T 2
C98 C 0.9345(18) 0.3917(13) 0.4056(10) 0.173(5) Uani 0.125 1 d D . P T 2
H98A H 0.8980 0.3644 0.4027 0.208 Uiso 0.125 1 calc R U P T 2
H98B H 0.9696 0.3913 0.3824 0.208 Uiso 0.125 1 calc R U P T 2
C99 C 0.9259(18) 0.3855(12) 0.4768(10) 0.173(5) Uani 0.125 1 d D . P T 2
H99A H 0.9552 0.3809 0.5018 0.208 Uiso 0.125 1 calc R U P T 2
H99B H 0.8894 0.3582 0.4740 0.208 Uiso 0.125 1 calc R U P T 2
C100 C 0.8817(14) 0.4346(11) 0.4782(7) 0.173(5) Uani 0.125 1 d D . P T 2
H10C H 0.8466 0.4350 0.5014 0.208 Uiso 0.125 1 calc R U P T 2
H10D H 0.9182 0.4619 0.4810 0.208 Uiso 0.125 1 calc R U P T 2
O39 O 0.6455(11) 0.4349(5) 0.4413(4) 0.173(5) Uani 1 1 d D . . . .
H39C H 0.6345 0.4276 0.4659 0.260 Uiso 0.5 1 d R U P U 1
H39D H 0.6629 0.4094 0.4290 0.260 Uiso 0.5 1 d R U P U 1
O40 O 0.5646(17) 0.3450(7) 0.4411(8) 0.173(5) Uani 0.5 1 d D . P V 2
C101 C 0.6441(16) 0.4044(8) 0.4056(5) 0.173(5) Uani 0.5 1 d D . P V 2
H10E H 0.6881 0.3817 0.4060 0.208 Uiso 0.5 1 calc R U P V 2
H10F H 0.6478 0.4248 0.3814 0.208 Uiso 0.5 1 calc R U P V 2
C102 C 0.5677(17) 0.3752(9) 0.4053(7) 0.173(5) Uani 0.5 1 d D . P V 2
H10G H 0.5237 0.3979 0.4048 0.208 Uiso 0.5 1 calc R U P V 2
H10H H 0.5652 0.3545 0.3811 0.208 Uiso 0.5 1 calc R U P V 2
C103 C 0.5662(17) 0.3756(9) 0.4767(7) 0.173(5) Uani 0.5 1 d D . P V 2
H10I H 0.5625 0.3551 0.5010 0.208 Uiso 0.5 1 calc R U P V 2
H10J H 0.5222 0.3983 0.4765 0.208 Uiso 0.5 1 calc R U P V 2
C104 C 0.6426(16) 0.4047(8) 0.4771(5) 0.173(5) Uani 0.5 1 d D . P V 2
H10K H 0.6452 0.4254 0.5013 0.208 Uiso 0.5 1 calc R U P V 2
H10L H 0.6866 0.3821 0.4774 0.208 Uiso 0.5 1 calc R U P V 2
O41 O 0.6266(9) 0.5555(5) 0.4427(5) 0.173(5) Uani 1 1 d D . . . .
H41C H 0.6144 0.5616 0.4674 0.260 Uiso 0.875 1 d R U P W 1
H41D H 0.5891 0.5409 0.4308 0.260 Uiso 0.875 1 d R U P W 1
O42 O 0.5238(17) 0.6360(10) 0.4399(11) 0.173(5) Uani 0.125 1 d D . P X 2
C105 C 0.6062(15) 0.5780(10) 0.4047(6) 0.173(5) Uani 0.125 1 d D . P X 2
H10M H 0.6079 0.5535 0.3830 0.208 Uiso 0.125 1 calc R U P X 2
H10N H 0.6430 0.6042 0.3981 0.208 Uiso 0.125 1 calc R U P X 2
C106 C 0.5240(16) 0.5994(12) 0.4082(10) 0.173(5) Uani 0.125 1 d D . P X 2
H10O H 0.5085 0.6143 0.3825 0.208 Uiso 0.125 1 calc R U P X 2
H10P H 0.4872 0.5732 0.4148 0.208 Uiso 0.125 1 calc R U P X 2
C107 C 0.5443(18) 0.6135(12) 0.4779(9) 0.173(5) Uani 0.125 1 d D . P X 2
H10Q H 0.5075 0.5873 0.4845 0.208 Uiso 0.125 1 calc R U P X 2
H10R H 0.5425 0.6381 0.4996 0.208 Uiso 0.125 1 calc R U P X 2
C108 C 0.6264(15) 0.5922(9) 0.4743(7) 0.173(5) Uani 0.125 1 d D . P X 2
H10S H 0.6632 0.6184 0.4679 0.208 Uiso 0.125 1 calc R U P X 2
H10T H 0.6419 0.5772 0.5000 0.208 Uiso 0.125 1 calc R U P X 2
O43 O 0.8229(11) 0.5722(5) 0.4388(5) 0.173(5) Uani 1 1 d D . . . .
H43A H 0.8336 0.5822 0.4627 0.260 Uiso 0.875 1 d R U P Y 1
H43B H 0.7983 0.5946 0.4259 0.260 Uiso 0.875 1 d R U P Y 1
O44 O 0.888(2) 0.6672(8) 0.4393(11) 0.173(5) Uani 0.125 1 d D . P Z 2
C109 C 0.8097(19) 0.6057(8) 0.4057(8) 0.173(5) Uani 0.125 1 d D . P Z 2
H10U H 0.7629 0.6251 0.4107 0.208 Uiso 0.125 1 calc R U P Z 2
H10V H 0.8025 0.5873 0.3805 0.208 Uiso 0.125 1 calc R U P Z 2
C110 C 0.880(2) 0.6400(10) 0.4020(9) 0.173(5) Uani 0.125 1 d D . P Z 2
H11Q H 0.9269 0.6207 0.3969 0.208 Uiso 0.125 1 calc R U P Z 2
H11R H 0.8728 0.6628 0.3794 0.208 Uiso 0.125 1 calc R U P Z 2
C111 C 0.901(2) 0.6336(10) 0.4724(10) 0.173(5) Uani 0.125 1 d D . P Z 2
H11S H 0.9086 0.6520 0.4976 0.208 Uiso 0.125 1 calc R U P Z 2
H11T H 0.9482 0.6143 0.4673 0.208 Uiso 0.125 1 calc R U P Z 2
C112 C 0.8310(19) 0.5993(9) 0.4761(6) 0.173(5) Uani 0.125 1 d D . P Z 2
H11U H 0.8383 0.5765 0.4987 0.208 Uiso 0.125 1 calc R U P Z 2
H11V H 0.7842 0.6186 0.4812 0.208 Uiso 0.125 1 calc R U P Z 2
O45 O 0.7486(8) 0.5031(5) 0.5155(3) 0.064(4) Uani 1 1 d . . . . .
H45C H 0.7331 0.4735 0.5254 0.097 Uiso 1 1 d R U . . .
H45D H 0.7164 0.5265 0.5257 0.097 Uiso 1 1 d R U . . .
O46 O 0.7349(11) 0.4994(5) 0.3675(4) 0.086(5) Uani 1 1 d . . . . .
H46C H 0.6911 0.5116 0.3561 0.129 Uiso 1 1 d R U . . .
H46D H 0.7788 0.5158 0.3607 0.129 Uiso 1 1 d R U . . .
O47 O 0.2889(18) 0.3482(10) 0.4164(8) 0.171(11) Uani 0.5 1 d D . P . .
O48 O 0.1765(18) 0.4022(10) 0.4595(8) 0.171(11) Uani 0.5 1 d D . P . .
C113 C 0.231(2) 0.3763(11) 0.3954(6) 0.171(11) Uani 0.5 1 d D . P . .
H11C H 0.2188 0.3608 0.3694 0.205 Uiso 0.5 1 calc R U P . .
H11D H 0.2496 0.4096 0.3902 0.205 Uiso 0.5 1 calc R U P . .
C114 C 0.1574(16) 0.3783(11) 0.4218(9) 0.171(11) Uani 0.5 1 d D . P . .
H11E H 0.1167 0.3967 0.4078 0.205 Uiso 0.5 1 calc R U P . .
H11F H 0.1384 0.3450 0.4269 0.205 Uiso 0.5 1 calc R U P . .
C115 C 0.235(2) 0.3740(11) 0.4806(6) 0.171(11) Uani 0.5 1 d D . P . .
H11G H 0.2156 0.3406 0.4857 0.205 Uiso 0.5 1 calc R U P . .
H11H H 0.2464 0.3894 0.5066 0.205 Uiso 0.5 1 calc R U P . .
C116 C 0.3079(16) 0.3720(11) 0.4542(9) 0.171(11) Uani 0.5 1 d D . P . .
H11I H 0.3269 0.4053 0.4491 0.205 Uiso 0.5 1 calc R U P . .
H11J H 0.3485 0.3535 0.4681 0.205 Uiso 0.5 1 calc R U P . .
O49 O 0.754(3) 0.8238(14) 0.4679(10) 0.171(11) Uani 0.25 1 d D . P . .
O50 O 0.723(3) 0.7834(14) 0.3909(10) 0.171(11) Uani 0.25 1 d D . P . .
C117 C 0.816(2) 0.8074(13) 0.4422(15) 0.171(11) Uani 0.25 1 d D . P . .
H11K H 0.8279 0.7729 0.4478 0.205 Uiso 0.25 1 calc R U P . .
H11L H 0.8626 0.8269 0.4473 0.205 Uiso 0.25 1 calc R U P . .
C118 C 0.791(3) 0.8133(13) 0.3978(12) 0.171(11) Uani 0.25 1 d D . P . .
H11M H 0.7791 0.8479 0.3921 0.205 Uiso 0.25 1 calc R U P . .
H11N H 0.8328 0.8029 0.3797 0.205 Uiso 0.25 1 calc R U P . .
C119 C 0.661(2) 0.7999(13) 0.4167(14) 0.171(11) Uani 0.25 1 d D . P . .
H11O H 0.6143 0.7803 0.4115 0.205 Uiso 0.25 1 calc R U P . .
H11P H 0.6490 0.8344 0.4110 0.205 Uiso 0.25 1 calc R U P . .
C120 C 0.686(3) 0.7939(13) 0.4611(12) 0.171(11) Uani 0.25 1 d D . P . .
H12C H 0.6442 0.8043 0.4791 0.205 Uiso 0.25 1 calc R U P . .
H12D H 0.6978 0.7594 0.4667 0.205 Uiso 0.25 1 calc R U P . .


_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 O19 2.035(11) . ?
Mn1 O7 2.060(10) . ?
Mn1 O24 2.115(12) . ?
Mn1 O12 2.187(14) . ?
Mn1 O25 2.500(5) . ?
Mn2 O19 1.999(10) . ?
Mn2 O7 2.007(11) . ?
Mn2 O8 2.009(11) . ?
Mn2 O20 2.017(12) . ?
Mn2 O27 2.499(5) . ?
Mn2 Cl1 2.808(6) . ?
Mn2 Mn3 2.893(5) . ?
Mn3 O8 2.041(11) . ?
Mn3 O9 2.059(14) . ?
Mn3 O21 2.110(14) . ?
Mn3 O20 2.111(11) . ?
Mn3 O29 2.474(5) . ?
Mn4 O22 1.964(10) . ?
Mn4 O10 1.983(11) . ?
Mn4 O21 2.003(13) . ?
Mn4 O9 2.068(14) . ?
Mn4 O31 2.504(7) . ?
Mn5 O23 2.062(12) . ?
Mn5 O11 2.064(12) . ?
Mn5 O22 2.067(12) . ?
Mn5 O10 2.096(11) . ?
Mn6 O11 1.983(11) . ?
Mn6 O23 1.984(12) . ?
Mn6 O12 1.992(13) . ?
Mn6 O24 2.037(13) . ?
Mn6 O35 2.474(5) . ?
Si1 O7 1.591(9) . ?
Si1 O6 1.610(11) . ?
Si1 O1 1.626(13) . ?
Si1 C1A 1.875(3) . ?
Si1 C1 1.875(3) . ?
Si2 O8 1.602(10) . ?
Si2 O1 1.632(13) . ?
Si2 O2 1.636(10) . ?
Si2 C7A 1.875(3) . ?
Si2 C7 1.876(3) . ?
Si3 O2 1.593(11) . ?
Si3 O9 1.597(11) . ?
Si3 O3 1.634(11) . ?
Si3 C13 1.876(3) . ?
Si3 C13A 1.877(3) . ?
Si4 O10 1.570(9) . ?
Si4 O3 1.618(11) . ?
Si4 O4 1.624(11) . ?
Si4 C19 1.876(3) . ?
Si4 C19A 1.876(3) . ?
Si5 O11 1.586(10) . ?
Si5 O4 1.630(11) . ?
Si5 O5 1.631(11) . ?
Si5 C25A 1.875(3) . ?
Si5 C25 1.875(3) . ?
Si6 O12 1.584(11) . ?
Si6 O5 1.609(11) . ?
Si6 O6 1.639(12) . ?
Si6 C31A 1.875(3) . ?
Si6 C31 1.875(3) . ?
Si7 O19 1.603(10) . ?
Si7 O18 1.644(11) . ?
Si7 O13 1.653(13) . ?
Si7 C37 1.875(3) . ?
Si7 C37A 1.875(3) . ?
Si8 O20 1.577(9) . ?
Si8 O13 1.603(12) . ?
Si8 O14 1.645(13) . ?
Si8 C43A 1.874(3) . ?
Si8 C43 1.876(3) . ?
Si9 O21 1.598(10) . ?
Si9 O15 1.612(11) . ?
Si9 O14 1.614(12) . ?
Si9 C49A 1.875(3) . ?
Si9 C49 1.876(3) . ?
Si10 O22 1.601(10) . ?
Si10 O16 1.615(10) . ?
Si10 O15 1.639(11) . ?
Si10 C55 1.875(3) . ?
Si10 C55A 1.876(3) . ?
Si11 O17 1.595(10) . ?
Si11 O23 1.598(9) . ?
Si11 O16 1.624(10) . ?
Si11 C61 1.875(3) . ?
Si12 O24 1.588(10) . ?
Si12 O18 1.608(12) . ?
Si12 O17 1.636(11) . ?
Si12 C67 1.863(3) . ?
C1 C6 1.397(3) . ?
C1 C2 1.398(3) . ?
C2 C3 1.394(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.396(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.396(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.394(3) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C1A C2A 1.397(3) . ?
C1A C6A 1.398(3) . ?
C2A C3A 1.394(3) . ?
C2A H2AA 0.9300 . ?
C3A C4A 1.396(4) . ?
C3A H3AA 0.9300 . ?
C4A C5A 1.396(4) . ?
C4A H4AA 0.9300 . ?
C5A C6A 1.393(3) . ?
C5A H5AA 0.9300 . ?
C6A H6AA 0.9300 . ?
C7 C8 1.397(3) . ?
C7 C12 1.398(3) . ?
C8 C9 1.394(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.396(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.395(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.394(3) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C7A C8A 1.398(3) . ?
C7A C12A 1.398(3) . ?
C8A C9A 1.394(3) . ?
C8A H8AA 0.9300 . ?
C9A C10A 1.395(4) . ?
C9A H9AA 0.9300 . ?
C10A C11A 1.396(4) . ?
C10A H10B 0.9300 . ?
C11A C12A 1.393(3) . ?
C11A H11B 0.9300 . ?
C12A H12B 0.9300 . ?
C13 C14 1.397(3) . ?
C13 C18 1.398(3) . ?
C14 C15 1.394(3) . ?
C14 H14A 0.9300 . ?
C15 C16 1.395(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.395(4) . ?
C16 H16A 0.9300 . ?
C17 C18 1.394(3) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C13A C18A 1.397(3) . ?
C13A C14A 1.398(3) . ?
C14A C15A 1.394(3) . ?
C14A H14B 0.9300 . ?
C15A C16A 1.395(4) . ?
C15A H15B 0.9300 . ?
C16A C17A 1.395(4) . ?
C16A H16B 0.9300 . ?
C17A C18A 1.395(3) . ?
C17A H17B 0.9300 . ?
C18A H18B 0.9300 . ?
C19 C20 1.397(3) . ?
C19 C24 1.397(3) . ?
C20 C21 1.393(3) . ?
C20 H20A 0.9300 . ?
C21 C22 1.396(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.395(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.394(3) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C19A C20A 1.397(3) . ?
C19A C24A 1.398(3) . ?
C20A C21A 1.394(3) . ?
C20A H20B 0.9300 . ?
C21A C22A 1.396(4) . ?
C21A H21B 0.9300 . ?
C22A C23A 1.396(4) . ?
C22A H22B 0.9300 . ?
C23A C24A 1.394(3) . ?
C23A H23B 0.9300 . ?
C24A H24B 0.9300 . ?
C25 C26 1.397(3) . ?
C25 C30 1.398(3) . ?
C26 C27 1.393(3) . ?
C26 H26A 0.9300 . ?
C27 C28 1.396(4) . ?
C27 H27A 0.9300 . ?
C28 C29 1.395(4) . ?
C28 H28A 0.9300 . ?
C29 C30 1.394(3) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C25A C30A 1.397(3) . ?
C25A C26A 1.398(3) . ?
C26A C27A 1.394(3) . ?
C26A H26B 0.9300 . ?
C27A C28A 1.395(4) . ?
C27A H27B 0.9300 . ?
C28A C29A 1.396(4) . ?
C28A H28B 0.9300 . ?
C29A C30A 1.394(3) . ?
C29A H29B 0.9300 . ?
C30A H30B 0.9300 . ?
C31 C36 1.397(3) . ?
C31 C32 1.398(3) . ?
C32 C33 1.394(3) . ?
C32 H32A 0.9300 . ?
C33 C34 1.395(4) . ?
C33 H33A 0.9300 . ?
C34 C35 1.395(4) . ?
C34 H34A 0.9300 . ?
C35 C36 1.393(3) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C31A C36A 1.397(3) . ?
C31A C32A 1.397(3) . ?
C32A C33A 1.393(3) . ?
C32A H32B 0.9300 . ?
C33A C34A 1.396(4) . ?
C33A H33B 0.9300 . ?
C34A C35A 1.395(4) . ?
C34A H34B 0.9300 . ?
C35A C36A 1.394(3) . ?
C35A H35B 0.9300 . ?
C36A H36B 0.9300 . ?
C37 C42 1.397(3) . ?
C37 C38 1.398(3) . ?
C38 C39 1.394(3) . ?
C38 H38A 0.9300 . ?
C39 C40 1.396(4) . ?
C39 H39A 0.9300 . ?
C40 C41 1.395(4) . ?
C40 H40A 0.9300 . ?
C41 C42 1.394(3) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C37A C42A 1.397(3) . ?
C37A C38A 1.398(3) . ?
C38A C39A 1.394(3) . ?
C38A H38B 0.9300 . ?
C39A C40A 1.395(4) . ?
C39A H39B 0.9300 . ?
C40A C41A 1.395(4) . ?
C40A H40B 0.9300 . ?
C41A C42A 1.393(3) . ?
C41A H41B 0.9300 . ?
C42A H42B 0.9300 . ?
C43 C44 1.397(3) . ?
C43 C48 1.397(3) . ?
C44 C45 1.393(3) . ?
C44 H44A 0.9300 . ?
C45 C46 1.395(4) . ?
C45 H45A 0.9300 . ?
C46 C47 1.396(4) . ?
C46 H46A 0.9300 . ?
C47 C48 1.394(3) . ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
C43A C48A 1.397(3) . ?
C43A C44A 1.398(3) . ?
C44A C45A 1.393(3) . ?
C44A H44B 0.9300 . ?
C45A C46A 1.396(4) . ?
C45A H45B 0.9300 . ?
C46A C47A 1.396(4) . ?
C46A H46B 0.9300 . ?
C47A C48A 1.394(3) . ?
C47A H47B 0.9300 . ?
C48A H48B 0.9300 . ?
C49 C54 1.397(3) . ?
C49 C50 1.398(3) . ?
C50 C51 1.393(3) . ?
C50 H50A 0.9300 . ?
C51 C52 1.396(4) . ?
C51 H51A 0.9300 . ?
C52 C53 1.395(4) . ?
C52 H52A 0.9300 . ?
C53 C54 1.394(3) . ?
C53 H53A 0.9300 . ?
C54 H54A 0.9300 . ?
C49A C50A 1.397(3) . ?
C49A C54A 1.398(3) . ?
C50A C51A 1.394(3) . ?
C50A H50B 0.9300 . ?
C51A C52A 1.396(4) . ?
C51A H51B 0.9300 . ?
C52A C53A 1.395(4) . ?
C52A H52B 0.9300 . ?
C53A C54A 1.393(3) . ?
C53A H53B 0.9300 . ?
C54A H54B 0.9300 . ?
C55 C60 1.398(3) . ?
C55 C56 1.397(3) . ?
C56 C57 1.394(3) . ?
C56 H56A 0.9300 . ?
C57 C58 1.395(4) . ?
C57 H57A 0.9300 . ?
C58 C59 1.396(4) . ?
C58 H58A 0.9300 . ?
C59 C60 1.393(3) . ?
C59 H59A 0.9300 . ?
C60 H60A 0.9300 . ?
C55A C56A 1.397(3) . ?
C55A C60A 1.398(3) . ?
C56A C57A 1.394(3) . ?
C56A H56B 0.9300 . ?
C57A C58A 1.396(4) . ?
C57A H57B 0.9300 . ?
C58A C59A 1.395(4) . ?
C58A H58B 0.9300 . ?
C59A C60A 1.394(3) . ?
C59A H59B 0.9300 . ?
C60A H60B 0.9300 . ?
C61 C62 1.397(3) . ?
C61 C66 1.398(3) . ?
C62 C63 1.393(3) . ?
C62 H62A 0.9300 . ?
C63 C64 1.396(4) . ?
C63 H63A 0.9300 . ?
C64 C65 1.395(4) . ?
C64 H64A 0.9300 . ?
C65 C66 1.393(3) . ?
C65 H65A 0.9300 . ?
C66 H66A 0.9300 . ?
C67 C68 1.390(4) . ?
C67 C72 1.477(4) . ?
C68 C69 1.399(3) . ?
C68 H68A 0.9300 . ?
C69 C70 1.393(4) . ?
C69 H69A 0.9300 . ?
C70 C71 1.385(4) . ?
C70 H70A 0.9300 . ?
C71 C72 1.383(4) . ?
C71 H71A 0.9300 . ?
C72 H72A 0.9300 . ?
O25 C76 1.424(4) . ?
O25 C73 1.428(4) . ?
O25 H25A 0.8502 . ?
O25 H25B 0.8499 . ?
O26 C75 1.430(4) . ?
O26 C74 1.431(4) . ?
C73 C74 1.524(4) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C76 1.526(4) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
O27 C77 1.429(4) . ?
O27 C80 1.430(4) . ?
O27 H27C 0.8504 . ?
O27 H27D 0.8491 . ?
O28 C79 1.430(4) . ?
O28 C78 1.430(4) . ?
C77 C78 1.525(4) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 C80 1.524(4) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
O29 C81 1.423(4) . ?
O29 C84 1.424(4) . ?
O29 H29C 0.8499 . ?
O29 H29D 0.8499 . ?
O30 C82 1.430(4) . ?
O30 C83 1.431(4) . ?
C81 C82 1.526(4) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C83 C84 1.525(4) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
O31 H31A 0.8498 . ?
O31 H31B 0.8504 . ?
O33 C92 1.432(4) . ?
O33 C89 1.433(4) . ?
O33 H33C 0.8503 . ?
O33 H33D 0.8498 . ?
O34 C90 1.431(4) . ?
O34 C91 1.432(4) . ?
C89 C90 1.523(4) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C91 C92 1.524(4) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
O35 C96 1.420(4) . ?
O35 C93 1.425(4) . ?
O36 C94 1.429(4) . ?
O36 C95 1.429(4) . ?
C93 C94 1.524(4) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C95 C96 1.526(4) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
Na1 O39 2.392(6) . ?
Na1 O37 2.394(6) . ?
Na1 O41 2.395(6) . ?
Na1 O43 2.398(6) . ?
Na1 O46 2.424(13) . ?
Na1 O45 2.435(13) . ?
O37 C100 1.429(4) . ?
O37 C97 1.429(4) . ?
O37 H37A 0.8505 . ?
O37 H37B 0.8494 . ?
O38 C98 1.429(4) . ?
O38 C99 1.429(4) . ?
C97 C98 1.525(4) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C99 C100 1.525(4) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C100 H10C 0.9700 . ?
C100 H10D 0.9700 . ?
O39 C104 1.428(4) . ?
O39 C101 1.428(4) . ?
O39 H39C 0.8500 . ?
O39 H39D 0.8499 . ?
O40 C102 1.429(4) . ?
O40 C103 1.429(4) . ?
C101 C102 1.526(4) . ?
C101 H10E 0.9700 . ?
C101 H10F 0.9700 . ?
C102 H10G 0.9700 . ?
C102 H10H 0.9700 . ?
C103 C104 1.526(4) . ?
C103 H10I 0.9700 . ?
C103 H10J 0.9700 . ?
C104 H10K 0.9700 . ?
C104 H10L 0.9700 . ?
O41 C105 1.430(4) . ?
O41 C108 1.430(4) . ?
O41 H41C 0.8496 . ?
O41 H41D 0.8502 . ?
O42 C106 1.430(4) . ?
O42 C107 1.430(4) . ?
C105 C106 1.525(4) . ?
C105 H10M 0.9700 . ?
C105 H10N 0.9700 . ?
C106 H10O 0.9700 . ?
C106 H10P 0.9700 . ?
C107 C108 1.525(4) . ?
C107 H10Q 0.9700 . ?
C107 H10R 0.9700 . ?
C108 H10S 0.9700 . ?
C108 H10T 0.9700 . ?
O43 C112 1.430(4) . ?
O43 C109 1.430(4) . ?
O43 H43A 0.8498 . ?
O43 H43B 0.8498 . ?
O44 C110 1.430(4) . ?
O44 C111 1.430(4) . ?
C109 C110 1.525(4) . ?
C109 H10U 0.9700 . ?
C109 H10V 0.9700 . ?
C110 H11Q 0.9700 . ?
C110 H11R 0.9700 . ?
C111 C112 1.525(4) . ?
C111 H11S 0.9700 . ?
C111 H11T 0.9700 . ?
C112 H11U 0.9700 . ?
C112 H11V 0.9700 . ?
O45 H45C 0.9000 . ?
O45 H45D 0.9002 . ?
O46 H46C 0.9002 . ?
O46 H46D 0.9004 . ?
O47 C116 1.430(4) . ?
O47 C113 1.430(4) . ?
O48 C115 1.430(4) . ?
O48 C114 1.431(4) . ?
C113 C114 1.525(4) . ?
C113 H11C 0.9700 . ?
C113 H11D 0.9700 . ?
C114 H11E 0.9700 . ?
C114 H11F 0.9700 . ?
C115 C116 1.525(4) . ?
C115 H11G 0.9700 . ?
C115 H11H 0.9700 . ?
C116 H11I 0.9700 . ?
C116 H11J 0.9700 . ?
O49 C120 1.430(4) . ?
O49 C117 1.430(4) . ?
O50 C119 1.430(4) . ?
O50 C118 1.430(4) . ?
C117 C118 1.525(4) . ?
C117 H11K 0.9700 . ?
C117 H11L 0.9700 . ?
C118 H11M 0.9700 . ?
C118 H11N 0.9700 . ?
C119 C120 1.525(4) . ?
C119 H11O 0.9700 . ?
C119 H11P 0.9700 . ?
C120 H12C 0.9700 . ?
C120 H12D 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
O19 Mn1 O7 79.8(4) . . ?
O19 Mn1 O24 100.4(4) . . ?
O7 Mn1 O24 162.0(5) . . ?
O19 Mn1 O12 160.2(5) . . ?
O7 Mn1 O12 99.1(4) . . ?
O24 Mn1 O12 74.5(4) . . ?
O19 Mn1 O25 99.3(5) . . ?
O7 Mn1 O25 92.4(4) . . ?
O24 Mn1 O25 105.3(4) . . ?
O12 Mn1 O25 100.5(5) . . ?
O19 Mn2 O7 82.0(4) . . ?
O19 Mn2 O8 172.2(5) . . ?
O7 Mn2 O8 99.0(4) . . ?
O19 Mn2 O20 97.4(4) . . ?
O7 Mn2 O20 173.9(5) . . ?
O8 Mn2 O20 80.7(4) . . ?
O19 Mn2 O27 93.7(4) . . ?
O7 Mn2 O27 91.2(4) . . ?
O8 Mn2 O27 94.0(4) . . ?
O20 Mn2 O27 94.9(5) . . ?
O19 Mn2 Cl1 86.0(3) . . ?
O7 Mn2 Cl1 85.4(3) . . ?
O8 Mn2 Cl1 86.4(3) . . ?
O20 Mn2 Cl1 88.5(4) . . ?
O27 Mn2 Cl1 176.6(3) . . ?
O8 Mn3 O9 99.1(5) . . ?
O8 Mn3 O21 163.3(5) . . ?
O9 Mn3 O21 76.4(5) . . ?
O8 Mn3 O20 77.8(4) . . ?
O9 Mn3 O20 163.4(5) . . ?
O21 Mn3 O20 101.9(4) . . ?
O8 Mn3 O29 100.9(5) . . ?
O9 Mn3 O29 99.1(5) . . ?
O21 Mn3 O29 95.7(5) . . ?
O20 Mn3 O29 97.4(5) . . ?
O22 Mn4 O10 84.4(4) . . ?
O22 Mn4 O21 97.7(5) . . ?
O10 Mn4 O21 170.9(5) . . ?
O22 Mn4 O9 167.6(5) . . ?
O10 Mn4 O9 97.6(4) . . ?
O21 Mn4 O9 78.6(5) . . ?
O22 Mn4 O31 95.4(5) . . ?
O10 Mn4 O31 90.3(5) . . ?
O21 Mn4 O31 98.3(5) . . ?
O9 Mn4 O31 96.9(5) . . ?
O23 Mn5 O11 78.1(4) . . ?
O23 Mn5 O22 97.9(4) . . ?
O11 Mn5 O22 161.7(5) . . ?
O23 Mn5 O10 162.0(5) . . ?
O11 Mn5 O10 99.1(4) . . ?
O22 Mn5 O10 79.1(4) . . ?
O11 Mn6 O23 81.8(4) . . ?
O11 Mn6 O12 96.9(5) . . ?
O23 Mn6 O12 169.1(5) . . ?
O11 Mn6 O24 170.0(5) . . ?
O23 Mn6 O24 98.8(4) . . ?
O12 Mn6 O24 80.6(4) . . ?
O11 Mn6 O35 94.8(5) . . ?
O23 Mn6 O35 90.0(4) . . ?
O12 Mn6 O35 100.9(5) . . ?
O24 Mn6 O35 95.2(5) . . ?
O7 Si1 O6 112.3(5) . . ?
O7 Si1 O1 112.1(7) . . ?
O6 Si1 O1 106.4(7) . . ?
O7 Si1 C1A 117.0(5) . . ?
O6 Si1 C1A 104.4(5) . . ?
O1 Si1 C1A 103.7(5) . . ?
O7 Si1 C1 108.8(5) . . ?
O6 Si1 C1 110.0(5) . . ?
O1 Si1 C1 107.2(6) . . ?
O8 Si2 O1 112.8(6) . . ?
O8 Si2 O2 111.6(6) . . ?
O1 Si2 O2 107.4(7) . . ?
O8 Si2 C7A 111.3(5) . . ?
O1 Si2 C7A 107.4(6) . . ?
O2 Si2 C7A 105.9(5) . . ?
O8 Si2 C7 108.6(5) . . ?
O1 Si2 C7 112.9(5) . . ?
O2 Si2 C7 103.1(5) . . ?
O2 Si3 O9 111.2(7) . . ?
O2 Si3 O3 107.7(6) . . ?
O9 Si3 O3 112.3(7) . . ?
O2 Si3 C13 107.9(5) . . ?
O9 Si3 C13 112.5(5) . . ?
O3 Si3 C13 104.9(5) . . ?
O2 Si3 C13A 106.5(5) . . ?
O9 Si3 C13A 112.2(5) . . ?
O3 Si3 C13A 106.7(5) . . ?
O10 Si4 O3 111.8(5) . . ?
O10 Si4 O4 114.1(6) . . ?
O3 Si4 O4 105.1(6) . . ?
O10 Si4 C19 114.8(5) . . ?
O3 Si4 C19 104.9(5) . . ?
O4 Si4 C19 105.2(5) . . ?
O10 Si4 C19A 104.3(5) . . ?
O3 Si4 C19A 109.7(5) . . ?
O4 Si4 C19A 111.9(5) . . ?
O11 Si5 O4 114.0(6) . . ?
O11 Si5 O5 110.7(6) . . ?
O4 Si5 O5 104.9(6) . . ?
O11 Si5 C25A 112.2(5) . . ?
O4 Si5 C25A 111.5(5) . . ?
O5 Si5 C25A 102.8(5) . . ?
O11 Si5 C25 112.9(5) . . ?
O4 Si5 C25 105.9(5) . . ?
O5 Si5 C25 108.0(5) . . ?
O12 Si6 O5 111.3(7) . . ?
O12 Si6 O6 113.0(7) . . ?
O5 Si6 O6 106.8(6) . . ?
O12 Si6 C31A 110.9(5) . . ?
O5 Si6 C31A 110.3(5) . . ?
O6 Si6 C31A 104.3(4) . . ?
O12 Si6 C31 112.8(5) . . ?
O5 Si6 C31 106.7(5) . . ?
O6 Si6 C31 105.7(4) . . ?
O19 Si7 O18 113.3(6) . . ?
O19 Si7 O13 112.4(6) . . ?
O18 Si7 O13 105.9(7) . . ?
O19 Si7 C37 113.3(5) . . ?
O18 Si7 C37 101.2(5) . . ?
O13 Si7 C37 109.9(5) . . ?
O19 Si7 C37A 110.8(5) . . ?
O18 Si7 C37A 109.9(5) . . ?
O13 Si7 C37A 104.1(5) . . ?
O20 Si8 O13 111.6(7) . . ?
O20 Si8 O14 114.7(7) . . ?
O13 Si8 O14 106.6(7) . . ?
O20 Si8 C43A 109.5(5) . . ?
O13 Si8 C43A 107.4(5) . . ?
O14 Si8 C43A 106.8(5) . . ?
O20 Si8 C43 106.2(5) . . ?
O13 Si8 C43 110.7(5) . . ?
O14 Si8 C43 107.0(5) . . ?
O21 Si9 O15 110.8(7) . . ?
O21 Si9 O14 115.0(7) . . ?
O15 Si9 O14 105.9(6) . . ?
O21 Si9 C49A 109.7(5) . . ?
O15 Si9 C49A 115.2(5) . . ?
O14 Si9 C49A 99.8(6) . . ?
O21 Si9 C49 105.5(4) . . ?
O15 Si9 C49 108.3(5) . . ?
O14 Si9 C49 111.2(6) . . ?
O22 Si10 O16 112.4(5) . . ?
O22 Si10 O15 112.4(6) . . ?
O16 Si10 O15 105.4(5) . . ?
O22 Si10 C55 111.8(5) . . ?
O16 Si10 C55 110.6(5) . . ?
O15 Si10 C55 103.6(5) . . ?
O22 Si10 C55A 107.8(5) . . ?
O16 Si10 C55A 108.1(4) . . ?
O15 Si10 C55A 110.6(5) . . ?
O17 Si11 O23 112.9(6) . . ?
O17 Si11 O16 107.6(5) . . ?
O23 Si11 O16 110.8(6) . . ?
O17 Si11 C61 108.3(4) . . ?
O23 Si11 C61 109.5(4) . . ?
O16 Si11 C61 107.6(4) . . ?
O24 Si12 O18 112.2(7) . . ?
O24 Si12 O17 112.1(6) . . ?
O18 Si12 O17 106.7(6) . . ?
O24 Si12 C67 108.8(4) . . ?
O18 Si12 C67 107.1(5) . . ?
O17 Si12 C67 109.9(4) . . ?
Si1 O1 Si2 136.2(8) . . ?
Si3 O2 Si2 139.5(7) . . ?
Si4 O3 Si3 136.2(6) . . ?
Si4 O4 Si5 137.0(6) . . ?
Si6 O5 Si5 136.6(7) . . ?
Si1 O6 Si6 140.7(6) . . ?
Si1 O7 Mn2 130.5(7) . . ?
Si1 O7 Mn1 128.0(6) . . ?
Mn2 O7 Mn1 90.4(4) . . ?
Si2 O8 Mn2 129.2(7) . . ?
Si2 O8 Mn3 127.6(6) . . ?
Mn2 O8 Mn3 91.2(4) . . ?
Si3 O9 Mn3 128.2(9) . . ?
Si3 O9 Mn4 128.5(8) . . ?
Mn3 O9 Mn4 92.8(4) . . ?
Si4 O10 Mn4 132.5(6) . . ?
Si4 O10 Mn5 126.9(7) . . ?
Mn4 O10 Mn5 90.1(4) . . ?
Si5 O11 Mn6 132.1(7) . . ?
Si5 O11 Mn5 126.7(7) . . ?
Mn6 O11 Mn5 91.6(4) . . ?
Si6 O12 Mn6 131.8(8) . . ?
Si6 O12 Mn1 124.3(8) . . ?
Mn6 O12 Mn1 92.5(4) . . ?
Si8 O13 Si7 135.5(8) . . ?
Si9 O14 Si8 137.6(8) . . ?
Si9 O15 Si10 135.7(7) . . ?
Si10 O16 Si11 138.9(6) . . ?
Si11 O17 Si12 135.9(6) . . ?
Si12 O18 Si7 139.4(8) . . ?
Si7 O19 Mn2 130.2(7) . . ?
Si7 O19 Mn1 126.3(7) . . ?
Mn2 O19 Mn1 91.3(4) . . ?
Si8 O20 Mn2 132.3(7) . . ?
Si8 O20 Mn3 124.0(7) . . ?
Mn2 O20 Mn3 89.0(4) . . ?
Si9 O21 Mn4 132.0(9) . . ?
Si9 O21 Mn3 123.3(8) . . ?
Mn4 O21 Mn3 93.1(4) . . ?
Si10 O22 Mn4 131.0(7) . . ?
Si10 O22 Mn5 127.9(6) . . ?
Mn4 O22 Mn5 91.5(4) . . ?
Si11 O23 Mn6 129.6(7) . . ?
Si11 O23 Mn5 129.3(7) . . ?
Mn6 O23 Mn5 91.7(4) . . ?
Si12 O24 Mn6 128.9(7) . . ?
Si12 O24 Mn1 126.2(8) . . ?
Mn6 O24 Mn1 93.4(4) . . ?
C6 C1 C2 119.7(3) . . ?
C6 C1 Si1 120.2(3) . . ?
C2 C1 Si1 120.1(3) . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5A 119.9 . . ?
C4 C5 H5A 119.9 . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 H6A 119.9 . . ?
C1 C6 H6A 119.9 . . ?
C2A C1A C6A 119.6(3) . . ?
C2A C1A Si1 120.2(3) . . ?
C6A C1A Si1 120.2(3) . . ?
C3A C2A C1A 120.2(3) . . ?
C3A C2A H2AA 119.9 . . ?
C1A C2A H2AA 119.9 . . ?
C2A C3A C4A 120.1(3) . . ?
C2A C3A H3AA 120.0 . . ?
C4A C3A H3AA 120.0 . . ?
C3A C4A C5A 119.8(3) . . ?
C3A C4A H4AA 120.1 . . ?
C5A C4A H4AA 120.1 . . ?
C6A C5A C4A 120.1(3) . . ?
C6A C5A H5AA 120.0 . . ?
C4A C5A H5AA 120.0 . . ?
C5A C6A C1A 120.2(3) . . ?
C5A C6A H6AA 119.9 . . ?
C1A C6A H6AA 119.9 . . ?
C8 C7 C12 119.6(3) . . ?
C8 C7 Si2 120.2(3) . . ?
C12 C7 Si2 120.1(3) . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C8 C9 C10 120.1(3) . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C11 C12 C7 120.1(3) . . ?
C11 C12 H12A 119.9 . . ?
C7 C12 H12A 119.9 . . ?
C8A C7A C12A 119.7(3) . . ?
C8A C7A Si2 120.2(3) . . ?
C12A C7A Si2 120.1(3) . . ?
C9A C8A C7A 120.1(3) . . ?
C9A C8A H8AA 119.9 . . ?
C7A C8A H8AA 119.9 . . ?
C8A C9A C10A 120.1(3) . . ?
C8A C9A H9AA 119.9 . . ?
C10A C9A H9AA 119.9 . . ?
C9A C10A C11A 119.8(3) . . ?
C9A C10A H10B 120.1 . . ?
C11A C10A H10B 120.1 . . ?
C12A C11A C10A 120.1(3) . . ?
C12A C11A H11B 120.0 . . ?
C10A C11A H11B 120.0 . . ?
C11A C12A C7A 120.2(3) . . ?
C11A C12A H12B 119.9 . . ?
C7A C12A H12B 119.9 . . ?
C14 C13 C18 119.7(3) . . ?
C14 C13 Si3 120.2(3) . . ?
C18 C13 Si3 120.1(3) . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16A 120.1 . . ?
C15 C16 H16A 120.1 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17A 119.9 . . ?
C16 C17 H17A 119.9 . . ?
C17 C18 C13 120.1(3) . . ?
C17 C18 H18A 120.0 . . ?
C13 C18 H18A 120.0 . . ?
C18A C13A C14A 119.7(3) . . ?
C18A C13A Si3 120.2(3) . . ?
C14A C13A Si3 120.1(3) . . ?
C15A C14A C13A 120.1(3) . . ?
C15A C14A H14B 119.9 . . ?
C13A C14A H14B 119.9 . . ?
C14A C15A C16A 120.1(3) . . ?
C14A C15A H15B 120.0 . . ?
C16A C15A H15B 120.0 . . ?
C15A C16A C17A 119.9(3) . . ?
C15A C16A H16B 120.1 . . ?
C17A C16A H16B 120.1 . . ?
C18A C17A C16A 120.1(3) . . ?
C18A C17A H17B 120.0 . . ?
C16A C17A H17B 120.0 . . ?
C17A C18A C13A 120.1(3) . . ?
C17A C18A H18B 119.9 . . ?
C13A C18A H18B 119.9 . . ?
C20 C19 C24 119.6(3) . . ?
C20 C19 Si4 120.2(3) . . ?
C24 C19 Si4 120.2(3) . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21A 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22A 120.1 . . ?
C21 C22 H22A 120.1 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C23 C24 C19 120.1(3) . . ?
C23 C24 H24A 119.9 . . ?
C19 C24 H24A 119.9 . . ?
C20A C19A C24A 119.7(3) . . ?
C20A C19A Si4 120.3(3) . . ?
C24A C19A Si4 120.0(3) . . ?
C21A C20A C19A 120.2(3) . . ?
C21A C20A H20B 119.9 . . ?
C19A C20A H20B 119.9 . . ?
C20A C21A C22A 120.1(3) . . ?
C20A C21A H21B 120.0 . . ?
C22A C21A H21B 120.0 . . ?
C23A C22A C21A 119.9(3) . . ?
C23A C22A H22B 120.1 . . ?
C21A C22A H22B 120.1 . . ?
C24A C23A C22A 120.1(3) . . ?
C24A C23A H23B 120.0 . . ?
C22A C23A H23B 120.0 . . ?
C23A C24A C19A 120.1(3) . . ?
C23A C24A H24B 119.9 . . ?
C19A C24A H24B 119.9 . . ?
C26 C25 C30 119.6(3) . . ?
C26 C25 Si5 120.2(3) . . ?
C30 C25 Si5 120.2(3) . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26A 119.9 . . ?
C25 C26 H26A 119.9 . . ?
C26 C27 C28 120.1(3) . . ?
C26 C27 H27A 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C27 C28 C29 119.9(3) . . ?
C27 C28 H28A 120.1 . . ?
C29 C28 H28A 120.1 . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29A 119.9 . . ?
C28 C29 H29A 119.9 . . ?
C29 C30 C25 120.1(3) . . ?
C29 C30 H30A 119.9 . . ?
C25 C30 H30A 119.9 . . ?
C30A C25A C26A 119.7(3) . . ?
C30A C25A Si5 120.2(3) . . ?
C26A C25A Si5 120.1(3) . . ?
C27A C26A C25A 120.1(3) . . ?
C27A C26A H26B 119.9 . . ?
C25A C26A H26B 119.9 . . ?
C26A C27A C28A 120.1(3) . . ?
C26A C27A H27B 120.0 . . ?
C28A C27A H27B 120.0 . . ?
C27A C28A C29A 119.9(3) . . ?
C27A C28A H28B 120.0 . . ?
C29A C28A H28B 120.0 . . ?
C30A C29A C28A 120.0(3) . . ?
C30A C29A H29B 120.0 . . ?
C28A C29A H29B 120.0 . . ?
C29A C30A C25A 120.1(3) . . ?
C29A C30A H30B 119.9 . . ?
C25A C30A H30B 119.9 . . ?
C36 C31 C32 119.7(3) . . ?
C36 C31 Si6 120.2(3) . . ?
C32 C31 Si6 120.1(3) . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32A 119.9 . . ?
C31 C32 H32A 119.9 . . ?
C32 C33 C34 120.1(3) . . ?
C32 C33 H33A 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C35 C34 C33 119.9(3) . . ?
C35 C34 H34A 120.1 . . ?
C33 C34 H34A 120.1 . . ?
C36 C35 C34 120.1(3) . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C35 C36 C31 120.1(3) . . ?
C35 C36 H36A 119.9 . . ?
C31 C36 H36A 119.9 . . ?
C36A C31A C32A 119.7(3) . . ?
C36A C31A Si6 120.2(3) . . ?
C32A C31A Si6 120.1(3) . . ?
C33A C32A C31A 120.1(3) . . ?
C33A C32A H32B 119.9 . . ?
C31A C32A H32B 119.9 . . ?
C32A C33A C34A 120.1(3) . . ?
C32A C33A H33B 120.0 . . ?
C34A C33A H33B 120.0 . . ?
C35A C34A C33A 119.9(3) . . ?
C35A C34A H34B 120.0 . . ?
C33A C34A H34B 120.0 . . ?
C36A C35A C34A 120.1(3) . . ?
C36A C35A H35B 120.0 . . ?
C34A C35A H35B 120.0 . . ?
C35A C36A C31A 120.1(3) . . ?
C35A C36A H36B 119.9 . . ?
C31A C36A H36B 119.9 . . ?
C42 C37 C38 119.7(3) . . ?
C42 C37 Si7 120.2(3) . . ?
C38 C37 Si7 120.1(3) . . ?
C39 C38 C37 120.1(3) . . ?
C39 C38 H38A 119.9 . . ?
C37 C38 H38A 119.9 . . ?
C38 C39 C40 120.0(3) . . ?
C38 C39 H39A 120.0 . . ?
C40 C39 H39A 120.0 . . ?
C41 C40 C39 119.9(3) . . ?
C41 C40 H40A 120.0 . . ?
C39 C40 H40A 120.0 . . ?
C42 C41 C40 120.1(3) . . ?
C42 C41 H41A 120.0 . . ?
C40 C41 H41A 120.0 . . ?
C41 C42 C37 120.1(3) . . ?
C41 C42 H42A 120.0 . . ?
C37 C42 H42A 120.0 . . ?
C42A C37A C38A 119.7(3) . . ?
C42A C37A Si7 120.2(3) . . ?
C38A C37A Si7 120.2(3) . . ?
C39A C38A C37A 120.1(3) . . ?
C39A C38A H38B 119.9 . . ?
C37A C38A H38B 119.9 . . ?
C38A C39A C40A 120.1(3) . . ?
C38A C39A H39B 119.9 . . ?
C40A C39A H39B 119.9 . . ?
C39A C40A C41A 119.9(3) . . ?
C39A C40A H40B 120.1 . . ?
C41A C40A H40B 120.1 . . ?
C42A C41A C40A 120.0(3) . . ?
C42A C41A H41B 120.0 . . ?
C40A C41A H41B 120.0 . . ?
C41A C42A C37A 120.2(3) . . ?
C41A C42A H42B 119.9 . . ?
C37A C42A H42B 119.9 . . ?
C44 C43 C48 119.6(3) . . ?
C44 C43 Si8 120.1(3) . . ?
C48 C43 Si8 120.3(3) . . ?
C45 C44 C43 120.2(3) . . ?
C45 C44 H44A 119.9 . . ?
C43 C44 H44A 119.9 . . ?
C44 C45 C46 120.1(3) . . ?
C44 C45 H45A 119.9 . . ?
C46 C45 H45A 119.9 . . ?
C45 C46 C47 119.8(3) . . ?
C45 C46 H46A 120.1 . . ?
C47 C46 H46A 120.1 . . ?
C48 C47 C46 120.1(3) . . ?
C48 C47 H47A 120.0 . . ?
C46 C47 H47A 120.0 . . ?
C47 C48 C43 120.2(3) . . ?
C47 C48 H48A 119.9 . . ?
C43 C48 H48A 119.9 . . ?
C48A C43A C44A 119.7(3) . . ?
C48A C43A Si8 120.4(3) . . ?
C44A C43A Si8 120.0(3) . . ?
C45A C44A C43A 120.2(3) . . ?
C45A C44A H44B 119.9 . . ?
C43A C44A H44B 119.9 . . ?
C44A C45A C46A 120.1(3) . . ?
C44A C45A H45B 119.9 . . ?
C46A C45A H45B 119.9 . . ?
C45A C46A C47A 119.8(3) . . ?
C45A C46A H46B 120.1 . . ?
C47A C46A H46B 120.1 . . ?
C48A C47A C46A 120.1(3) . . ?
C48A C47A H47B 120.0 . . ?
C46A C47A H47B 120.0 . . ?
C47A C48A C43A 120.1(3) . . ?
C47A C48A H48B 119.9 . . ?
C43A C48A H48B 119.9 . . ?
C54 C49 C50 119.6(3) . . ?
C54 C49 Si9 120.3(3) . . ?
C50 C49 Si9 120.1(3) . . ?
C51 C50 C49 120.2(3) . . ?
C51 C50 H50A 119.9 . . ?
C49 C50 H50A 119.9 . . ?
C50 C51 C52 120.1(3) . . ?
C50 C51 H51A 120.0 . . ?
C52 C51 H51A 120.0 . . ?
C53 C52 C51 119.8(3) . . ?
C53 C52 H52A 120.1 . . ?
C51 C52 H52A 120.1 . . ?
C54 C53 C52 120.1(3) . . ?
C54 C53 H53A 120.0 . . ?
C52 C53 H53A 120.0 . . ?
C53 C54 C49 120.1(3) . . ?
C53 C54 H54A 119.9 . . ?
C49 C54 H54A 119.9 . . ?
C50A C49A C54A 119.7(3) . . ?
C50A C49A Si9 120.3(3) . . ?
C54A C49A Si9 120.0(3) . . ?
C51A C50A C49A 120.1(3) . . ?
C51A C50A H50B 119.9 . . ?
C49A C50A H50B 119.9 . . ?
C50A C51A C52A 120.1(3) . . ?
C50A C51A H51B 120.0 . . ?
C52A C51A H51B 120.0 . . ?
C53A C52A C51A 119.9(3) . . ?
C53A C52A H52B 120.1 . . ?
C51A C52A H52B 120.1 . . ?
C54A C53A C52A 120.1(3) . . ?
C54A C53A H53B 119.9 . . ?
C52A C53A H53B 119.9 . . ?
C53A C54A C49A 120.1(3) . . ?
C53A C54A H54B 119.9 . . ?
C49A C54A H54B 119.9 . . ?
C60 C55 C56 119.7(3) . . ?
C60 C55 Si10 120.2(3) . . ?
C56 C55 Si10 120.1(3) . . ?
C57 C56 C55 120.1(3) . . ?
C57 C56 H56A 119.9 . . ?
C55 C56 H56A 119.9 . . ?
C56 C57 C58 120.1(3) . . ?
C56 C57 H57A 120.0 . . ?
C58 C57 H57A 120.0 . . ?
C57 C58 C59 119.9(3) . . ?
C57 C58 H58A 120.1 . . ?
C59 C58 H58A 120.1 . . ?
C60 C59 C58 120.1(3) . . ?
C60 C59 H59A 120.0 . . ?
C58 C59 H59A 120.0 . . ?
C59 C60 C55 120.2(3) . . ?
C59 C60 H60A 119.9 . . ?
C55 C60 H60A 119.9 . . ?
C56A C55A C60A 119.7(3) . . ?
C56A C55A Si10 120.2(3) . . ?
C60A C55A Si10 120.1(3) . . ?
C57A C56A C55A 120.2(3) . . ?
C57A C56A H56B 119.9 . . ?
C55A C56A H56B 119.9 . . ?
C56A C57A C58A 120.1(3) . . ?
C56A C57A H57B 120.0 . . ?
C58A C57A H57B 120.0 . . ?
C59A C58A C57A 119.9(3) . . ?
C59A C58A H58B 120.1 . . ?
C57A C58A H58B 120.1 . . ?
C60A C59A C58A 120.1(3) . . ?
C60A C59A H59B 119.9 . . ?
C58A C59A H59B 119.9 . . ?
C59A C60A C55A 120.1(3) . . ?
C59A C60A H60B 119.9 . . ?
C55A C60A H60B 119.9 . . ?
C62 C61 C66 119.6(3) . . ?
C62 C61 Si11 120.4(3) . . ?
C66 C61 Si11 120.0(3) . . ?
C63 C62 C61 120.2(3) . . ?
C63 C62 H62A 119.9 . . ?
C61 C62 H62A 119.9 . . ?
C62 C63 C64 120.1(3) . . ?
C62 C63 H63A 120.0 . . ?
C64 C63 H63A 120.0 . . ?
C65 C64 C63 119.8(3) . . ?
C65 C64 H64A 120.1 . . ?
C63 C64 H64A 120.1 . . ?
C66 C65 C64 120.1(3) . . ?
C66 C65 H65A 119.9 . . ?
C64 C65 H65A 119.9 . . ?
C65 C66 C61 120.2(3) . . ?
C65 C66 H66A 119.9 . . ?
C61 C66 H66A 119.9 . . ?
C68 C67 C72 121.2(4) . . ?
C68 C67 Si12 122.0(3) . . ?
C72 C67 Si12 116.8(3) . . ?
C67 C68 C69 119.7(4) . . ?
C67 C68 H68A 120.1 . . ?
C69 C68 H68A 120.1 . . ?
C70 C69 C68 119.6(3) . . ?
C70 C69 H69A 120.2 . . ?
C68 C69 H69A 120.2 . . ?
C71 C70 C69 121.2(3) . . ?
C71 C70 H70A 119.4 . . ?
C69 C70 H70A 119.4 . . ?
C72 C71 C70 122.5(3) . . ?
C72 C71 H71A 118.8 . . ?
C70 C71 H71A 118.8 . . ?
C71 C72 C67 115.9(4) . . ?
C71 C72 H72A 122.1 . . ?
C67 C72 H72A 122.1 . . ?
C76 O25 C73 110.4(4) . . ?
C76 O25 Mn1 121.1(4) . . ?
C73 O25 Mn1 119.7(4) . . ?
Mn1 O25 H25A 108.9 . . ?
Mn1 O25 H25B 110.2 . . ?
H25A O25 H25B 109.8 . . ?
C75 O26 C74 109.7(4) . . ?
O25 C73 C74 108.8(4) . . ?
O25 C73 H73A 109.9 . . ?
C74 C73 H73A 109.9 . . ?
O25 C73 H73B 109.9 . . ?
C74 C73 H73B 109.9 . . ?
H73A C73 H73B 108.3 . . ?
O26 C74 C73 108.6(4) . . ?
O26 C74 H74A 110.0 . . ?
C73 C74 H74A 110.0 . . ?
O26 C74 H74B 110.0 . . ?
C73 C74 H74B 110.0 . . ?
H74A C74 H74B 108.4 . . ?
O26 C75 C76 108.6(4) . . ?
O26 C75 H75A 110.0 . . ?
C76 C75 H75A 110.0 . . ?
O26 C75 H75B 110.0 . . ?
C76 C75 H75B 110.0 . . ?
H75A C75 H75B 108.3 . . ?
O25 C76 C75 108.8(4) . . ?
O25 C76 H76A 109.9 . . ?
C75 C76 H76A 109.9 . . ?
O25 C76 H76B 109.9 . . ?
C75 C76 H76B 109.9 . . ?
H76A C76 H76B 108.3 . . ?
C77 O27 C80 109.9(4) . . ?
C77 O27 Mn2 120.0(4) . . ?
C80 O27 Mn2 119.6(4) . . ?
Mn2 O27 H27C 110.4 . . ?
Mn2 O27 H27D 109.6 . . ?
H27C O27 H27D 109.8 . . ?
C79 O28 C78 109.8(4) . . ?
O27 C77 C78 108.6(4) . . ?
O27 C77 H77A 110.0 . . ?
C78 C77 H77A 110.0 . . ?
O27 C77 H77B 110.0 . . ?
C78 C77 H77B 110.0 . . ?
H77A C77 H77B 108.3 . . ?
O28 C78 C77 108.7(4) . . ?
O28 C78 H78A 110.0 . . ?
C77 C78 H78A 110.0 . . ?
O28 C78 H78B 110.0 . . ?
C77 C78 H78B 110.0 . . ?
H78A C78 H78B 108.3 . . ?
O28 C79 C80 108.6(4) . . ?
O28 C79 H79A 110.0 . . ?
C80 C79 H79A 110.0 . . ?
O28 C79 H79B 110.0 . . ?
C80 C79 H79B 110.0 . . ?
H79A C79 H79B 108.3 . . ?
O27 C80 C79 108.7(4) . . ?
O27 C80 H80A 110.0 . . ?
C79 C80 H80A 110.0 . . ?
O27 C80 H80B 110.0 . . ?
C79 C80 H80B 110.0 . . ?
H80A C80 H80B 108.3 . . ?
C81 O29 C84 110.9(4) . . ?
C81 O29 Mn3 122.3(4) . . ?
C84 O29 Mn3 122.0(4) . . ?
Mn3 O29 H29C 110.6 . . ?
Mn3 O29 H29D 108.3 . . ?
H29C O29 H29D 109.8 . . ?
C82 O30 C83 109.8(4) . . ?
O29 C81 C82 108.9(4) . . ?
O29 C81 H81A 109.9 . . ?
C82 C81 H81A 109.9 . . ?
O29 C81 H81B 109.9 . . ?
C82 C81 H81B 109.9 . . ?
H81A C81 H81B 108.3 . . ?
O30 C82 C81 108.5(4) . . ?
O30 C82 H82A 110.0 . . ?
C81 C82 H82A 110.0 . . ?
O30 C82 H82B 110.0 . . ?
C81 C82 H82B 110.0 . . ?
H82A C82 H82B 108.4 . . ?
O30 C83 C84 108.5(4) . . ?
O30 C83 H83A 110.0 . . ?
C84 C83 H83A 110.0 . . ?
O30 C83 H83B 110.0 . . ?
C84 C83 H83B 110.0 . . ?
H83A C83 H83B 108.4 . . ?
O29 C84 C83 108.9(4) . . ?
O29 C84 H84A 109.9 . . ?
C83 C84 H84A 109.9 . . ?
O29 C84 H84B 109.9 . . ?
C83 C84 H84B 109.9 . . ?
H84A C84 H84B 108.3 . . ?
Mn4 O31 H31A 108.0 . . ?
Mn4 O31 H31B 110.8 . . ?
H31A O31 H31B 109.5 . . ?
C92 O33 C89 109.5(4) . . ?
H33C O33 H33D 109.8 . . ?
C90 O34 C91 109.4(4) . . ?
O33 C89 C90 108.8(4) . . ?
O33 C89 H89A 109.9 . . ?
C90 C89 H89A 109.9 . . ?
O33 C89 H89B 109.9 . . ?
C90 C89 H89B 109.9 . . ?
H89A C89 H89B 108.3 . . ?
O34 C90 C89 108.6(4) . . ?
O34 C90 H90A 110.0 . . ?
C89 C90 H90A 110.0 . . ?
O34 C90 H90B 110.0 . . ?
C89 C90 H90B 110.0 . . ?
H90A C90 H90B 108.3 . . ?
O34 C91 C92 108.6(4) . . ?
O34 C91 H91A 110.0 . . ?
C92 C91 H91A 110.0 . . ?
O34 C91 H91B 110.0 . . ?
C92 C91 H91B 110.0 . . ?
H91A C91 H91B 108.4 . . ?
O33 C92 C91 108.8(4) . . ?
O33 C92 H92A 109.9 . . ?
C91 C92 H92A 109.9 . . ?
O33 C92 H92B 109.9 . . ?
C91 C92 H92B 109.9 . . ?
H92A C92 H92B 108.3 . . ?
C96 O35 C93 111.1(4) . . ?
C96 O35 Mn6 122.7(4) . . ?
C93 O35 Mn6 121.2(4) . . ?
C94 O36 C95 109.9(4) . . ?
O35 C93 C94 109.0(4) . . ?
O35 C93 H93A 109.9 . . ?
C94 C93 H93A 109.9 . . ?
O35 C93 H93B 109.9 . . ?
C94 C93 H93B 109.9 . . ?
H93A C93 H93B 108.3 . . ?
O36 C94 C93 108.6(3) . . ?
O36 C94 H94A 110.0 . . ?
C93 C94 H94A 110.0 . . ?
O36 C94 H94B 110.0 . . ?
C93 C94 H94B 110.0 . . ?
H94A C94 H94B 108.4 . . ?
O36 C95 C96 108.6(3) . . ?
O36 C95 H95A 110.0 . . ?
C96 C95 H95A 110.0 . . ?
O36 C95 H95B 110.0 . . ?
C96 C95 H95B 110.0 . . ?
H95A C95 H95B 108.4 . . ?
O35 C96 C95 109.0(4) . . ?
O35 C96 H96A 109.9 . . ?
C95 C96 H96A 109.9 . . ?
O35 C96 H96B 109.9 . . ?
C95 C96 H96B 109.9 . . ?
H96A C96 H96B 108.3 . . ?
O39 Na1 O37 87.4(7) . . ?
O39 Na1 O41 86.0(7) . . ?
O37 Na1 O41 173.4(7) . . ?
O39 Na1 O43 175.5(7) . . ?
O37 Na1 O43 96.5(7) . . ?
O41 Na1 O43 90.1(7) . . ?
O39 Na1 O46 88.1(5) . . ?
O37 Na1 O46 89.6(6) . . ?
O41 Na1 O46 91.0(6) . . ?
O43 Na1 O46 89.8(6) . . ?
O39 Na1 O45 93.7(5) . . ?
O37 Na1 O45 87.7(6) . . ?
O41 Na1 O45 91.9(6) . . ?
O43 Na1 O45 88.6(6) . . ?
O46 Na1 O45 176.7(7) . . ?
C100 O37 C97 109.9(4) . . ?
C100 O37 Na1 116.1(5) . . ?
C97 O37 Na1 116.0(5) . . ?
Na1 O37 H37A 107.7 . . ?
Na1 O37 H37B 108.7 . . ?
H37A O37 H37B 109.8 . . ?
C98 O38 C99 110.0(5) . . ?
O37 C97 C98 108.6(4) . . ?
O37 C97 H97A 110.0 . . ?
C98 C97 H97A 110.0 . . ?
O37 C97 H97B 110.0 . . ?
C98 C97 H97B 110.0 . . ?
H97A C97 H97B 108.4 . . ?
O38 C98 C97 108.6(4) . . ?
O38 C98 H98A 110.0 . . ?
C97 C98 H98A 110.0 . . ?
O38 C98 H98B 110.0 . . ?
C97 C98 H98B 110.0 . . ?
H98A C98 H98B 108.3 . . ?
O38 C99 C100 108.6(4) . . ?
O38 C99 H99A 110.0 . . ?
C100 C99 H99A 110.0 . . ?
O38 C99 H99B 110.0 . . ?
C100 C99 H99B 110.0 . . ?
H99A C99 H99B 108.3 . . ?
O37 C100 C99 108.6(4) . . ?
O37 C100 H10C 110.0 . . ?
C99 C100 H10C 110.0 . . ?
O37 C100 H10D 110.0 . . ?
C99 C100 H10D 110.0 . . ?
H10C C100 H10D 108.4 . . ?
C104 O39 C101 110.0(4) . . ?
C104 O39 Na1 116.7(5) . . ?
C101 O39 Na1 116.4(5) . . ?
Na1 O39 H39C 108.6 . . ?
Na1 O39 H39D 112.1 . . ?
H39C O39 H39D 109.8 . . ?
C102 O40 C103 110.0(4) . . ?
O39 C101 C102 108.5(4) . . ?
O39 C101 H10E 110.0 . . ?
C102 C101 H10E 110.0 . . ?
O39 C101 H10F 110.0 . . ?
C102 C101 H10F 110.0 . . ?
H10E C101 H10F 108.4 . . ?
O40 C102 C101 108.6(4) . . ?
O40 C102 H10G 110.0 . . ?
C101 C102 H10G 110.0 . . ?
O40 C102 H10H 110.0 . . ?
C101 C102 H10H 110.0 . . ?
H10G C102 H10H 108.4 . . ?
O40 C103 C104 108.6(4) . . ?
O40 C103 H10I 110.0 . . ?
C104 C103 H10I 110.0 . . ?
O40 C103 H10J 110.0 . . ?
C104 C103 H10J 110.0 . . ?
H10I C103 H10J 108.4 . . ?
O39 C104 C103 108.5(4) . . ?
O39 C104 H10K 110.0 . . ?
C103 C104 H10K 110.0 . . ?
O39 C104 H10L 110.0 . . ?
C103 C104 H10L 110.0 . . ?
H10K C104 H10L 108.4 . . ?
C105 O41 C108 109.8(4) . . ?
C105 O41 Na1 115.9(5) . . ?
C108 O41 Na1 115.7(5) . . ?
Na1 O41 H41C 109.2 . . ?
Na1 O41 H41D 108.1 . . ?
H41C O41 H41D 109.8 . . ?
C106 O42 C107 109.8(5) . . ?
O41 C105 C106 108.6(4) . . ?
O41 C105 H10M 110.0 . . ?
C106 C105 H10M 110.0 . . ?
O41 C105 H10N 110.0 . . ?
C106 C105 H10N 110.0 . . ?
H10M C105 H10N 108.4 . . ?
O42 C106 C105 108.6(4) . . ?
O42 C106 H10O 110.0 . . ?
C105 C106 H10O 110.0 . . ?
O42 C106 H10P 110.0 . . ?
C105 C106 H10P 110.0 . . ?
H10O C106 H10P 108.4 . . ?
O42 C107 C108 108.6(4) . . ?
O42 C107 H10Q 110.0 . . ?
C108 C107 H10Q 110.0 . . ?
O42 C107 H10R 110.0 . . ?
C108 C107 H10R 110.0 . . ?
H10Q C107 H10R 108.4 . . ?
O41 C108 C107 108.6(4) . . ?
O41 C108 H10S 110.0 . . ?
C107 C108 H10S 110.0 . . ?
O41 C108 H10T 110.0 . . ?
C107 C108 H10T 110.0 . . ?
H10S C108 H10T 108.4 . . ?
C112 O43 C109 109.8(4) . . ?
C112 O43 Na1 115.7(5) . . ?
C109 O43 Na1 115.6(5) . . ?
Na1 O43 H43A 110.6 . . ?
Na1 O43 H43B 106.3 . . ?
H43A O43 H43B 109.8 . . ?
C110 O44 C111 109.8(5) . . ?
O43 C109 C110 108.6(4) . . ?
O43 C109 H10U 110.0 . . ?
C110 C109 H10U 110.0 . . ?
O43 C109 H10V 110.0 . . ?
C110 C109 H10V 110.0 . . ?
H10U C109 H10V 108.4 . . ?
O44 C110 C109 108.6(4) . . ?
O44 C110 H11Q 110.0 . . ?
C109 C110 H11Q 110.0 . . ?
O44 C110 H11R 110.0 . . ?
C109 C110 H11R 110.0 . . ?
H11Q C110 H11R 108.4 . . ?
O44 C111 C112 108.6(4) . . ?
O44 C111 H11S 110.0 . . ?
C112 C111 H11S 110.0 . . ?
O44 C111 H11T 110.0 . . ?
C112 C111 H11T 110.0 . . ?
H11S C111 H11T 108.4 . . ?
O43 C112 C111 108.6(4) . . ?
O43 C112 H11U 110.0 . . ?
C111 C112 H11U 110.0 . . ?
O43 C112 H11V 110.0 . . ?
C111 C112 H11V 110.0 . . ?
H11U C112 H11V 108.4 . . ?
Na1 O45 H45C 108.6 . . ?
Na1 O45 H45D 109.5 . . ?
H45C O45 H45D 107.9 . . ?
Na1 O46 H46C 114.9 . . ?
Na1 O46 H46D 102.5 . . ?
H46C O46 H46D 114.4 . . ?
C116 O47 C113 109.8(4) . . ?
C115 O48 C114 109.7(4) . . ?
O47 C113 C114 108.6(4) . . ?
O47 C113 H11C 110.0 . . ?
C114 C113 H11C 110.0 . . ?
O47 C113 H11D 110.0 . . ?
C114 C113 H11D 110.0 . . ?
H11C C113 H11D 108.4 . . ?
O48 C114 C113 108.6(4) . . ?
O48 C114 H11E 110.0 . . ?
C113 C114 H11E 110.0 . . ?
O48 C114 H11F 110.0 . . ?
C113 C114 H11F 110.0 . . ?
H11E C114 H11F 108.4 . . ?
O48 C115 C116 108.6(4) . . ?
O48 C115 H11G 110.0 . . ?
C116 C115 H11G 110.0 . . ?
O48 C115 H11H 110.0 . . ?
C116 C115 H11H 110.0 . . ?
H11G C115 H11H 108.4 . . ?
O47 C116 C115 108.6(4) . . ?
O47 C116 H11I 110.0 . . ?
C115 C116 H11I 110.0 . . ?
O47 C116 H11J 110.0 . . ?
C115 C116 H11J 110.0 . . ?
H11I C116 H11J 108.3 . . ?
C120 O49 C117 109.8(5) . . ?
C119 O50 C118 109.8(5) . . ?
O49 C117 C118 108.6(4) . . ?
O49 C117 H11K 110.0 . . ?
C118 C117 H11K 110.0 . . ?
O49 C117 H11L 110.0 . . ?
C118 C117 H11L 110.0 . . ?
H11K C117 H11L 108.4 . . ?
O50 C118 C117 108.6(4) . . ?
O50 C118 H11M 110.0 . . ?
C117 C118 H11M 110.0 . . ?
O50 C118 H11N 110.0 . . ?
C117 C118 H11N 110.0 . . ?
H11M C118 H11N 108.4 . . ?
O50 C119 C120 108.6(4) . . ?
O50 C119 H11O 110.0 . . ?
C120 C119 H11O 110.0 . . ?
O50 C119 H11P 110.0 . . ?
C120 C119 H11P 110.0 . . ?
H11O C119 H11P 108.4 . . ?
O49 C120 C119 108.6(4) . . ?
O49 C120 H12C 110.0 . . ?
C119 C120 H12C 110.0 . . ?
O49 C120 H12D 110.0 . . ?
C119 C120 H12D 110.0 . . ?
H12C C120 H12D 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 Si1 O1 Si2 -0.9(15) . . . . ?
O6 Si1 O1 Si2 -124.0(13) . . . . ?
C1A Si1 O1 Si2 126.2(12) . . . . ?
C1 Si1 O1 Si2 118.4(12) . . . . ?
O8 Si2 O1 Si1 2.8(16) . . . . ?
O2 Si2 O1 Si1 126.1(13) . . . . ?
C7A Si2 O1 Si1 -120.3(12) . . . . ?
C7 Si2 O1 Si1 -120.9(12) . . . . ?
O9 Si3 O2 Si2 -13.5(15) . . . . ?
O3 Si3 O2 Si2 109.9(12) . . . . ?
C13 Si3 O2 Si2 -137.3(11) . . . . ?
C13A Si3 O2 Si2 -136.0(11) . . . . ?
O8 Si2 O2 Si3 13.0(15) . . . . ?
O1 Si2 O2 Si3 -111.2(12) . . . . ?
C7A Si2 O2 Si3 134.2(12) . . . . ?
C7 Si2 O2 Si3 129.4(12) . . . . ?
O10 Si4 O3 Si3 9.9(12) . . . . ?
O4 Si4 O3 Si3 134.2(9) . . . . ?
C19 Si4 O3 Si3 -115.1(9) . . . . ?
C19A Si4 O3 Si3 -105.3(10) . . . . ?
O2 Si3 O3 Si4 -134.3(10) . . . . ?
O9 Si3 O3 Si4 -11.5(12) . . . . ?
C13 Si3 O3 Si4 110.9(10) . . . . ?
C13A Si3 O3 Si4 111.8(9) . . . . ?
O10 Si4 O4 Si5 0.7(13) . . . . ?
O3 Si4 O4 Si5 -122.1(10) . . . . ?
C19 Si4 O4 Si5 127.4(10) . . . . ?
C19A Si4 O4 Si5 118.9(10) . . . . ?
O11 Si5 O4 Si4 1.9(13) . . . . ?
O5 Si5 O4 Si4 123.2(11) . . . . ?
C25A Si5 O4 Si4 -126.3(9) . . . . ?
C25 Si5 O4 Si4 -122.8(10) . . . . ?
O12 Si6 O5 Si5 -5.5(14) . . . . ?
O6 Si6 O5 Si5 118.3(11) . . . . ?
C31A Si6 O5 Si5 -128.9(10) . . . . ?
C31 Si6 O5 Si5 -129.0(10) . . . . ?
O11 Si5 O5 Si6 3.2(14) . . . . ?
O4 Si5 O5 Si6 -120.2(11) . . . . ?
C25A Si5 O5 Si6 123.2(11) . . . . ?
C25 Si5 O5 Si6 127.2(11) . . . . ?
O7 Si1 O6 Si6 5.5(14) . . . . ?
O1 Si1 O6 Si6 128.5(11) . . . . ?
C1A Si1 O6 Si6 -122.2(11) . . . . ?
C1 Si1 O6 Si6 -115.8(10) . . . . ?
O12 Si6 O6 Si1 -6.5(13) . . . . ?
O5 Si6 O6 Si1 -129.2(11) . . . . ?
C31A Si6 O6 Si1 114.0(11) . . . . ?
C31 Si6 O6 Si1 117.4(11) . . . . ?
O6 Si1 O7 Mn2 120.8(8) . . . . ?
O1 Si1 O7 Mn2 1.1(10) . . . . ?
C1A Si1 O7 Mn2 -118.5(8) . . . . ?
C1 Si1 O7 Mn2 -117.2(8) . . . . ?
O6 Si1 O7 Mn1 -12.0(11) . . . . ?
O1 Si1 O7 Mn1 -131.6(9) . . . . ?
C1A Si1 O7 Mn1 108.8(8) . . . . ?
C1 Si1 O7 Mn1 110.0(8) . . . . ?
O1 Si2 O8 Mn2 -5.0(10) . . . . ?
O2 Si2 O8 Mn2 -126.0(8) . . . . ?
C7A Si2 O8 Mn2 115.9(7) . . . . ?
C7 Si2 O8 Mn2 121.1(7) . . . . ?
O1 Si2 O8 Mn3 126.4(8) . . . . ?
O2 Si2 O8 Mn3 5.3(10) . . . . ?
C7A Si2 O8 Mn3 -112.8(7) . . . . ?
C7 Si2 O8 Mn3 -107.6(7) . . . . ?
O2 Si3 O9 Mn3 -4.1(11) . . . . ?
O3 Si3 O9 Mn3 -124.9(8) . . . . ?
C13 Si3 O9 Mn3 117.0(7) . . . . ?
C13A Si3 O9 Mn3 115.0(7) . . . . ?
O2 Si3 O9 Mn4 130.6(9) . . . . ?
O3 Si3 O9 Mn4 9.9(11) . . . . ?
C13 Si3 O9 Mn4 -108.2(8) . . . . ?
C13A Si3 O9 Mn4 -110.2(8) . . . . ?
O3 Si4 O10 Mn4 -7.0(11) . . . . ?
O4 Si4 O10 Mn4 -126.1(9) . . . . ?
C19 Si4 O10 Mn4 112.3(8) . . . . ?
C19A Si4 O10 Mn4 111.4(8) . . . . ?
O3 Si4 O10 Mn5 126.8(7) . . . . ?
O4 Si4 O10 Mn5 7.6(10) . . . . ?
C19 Si4 O10 Mn5 -113.9(7) . . . . ?
C19A Si4 O10 Mn5 -114.8(7) . . . . ?
O4 Si5 O11 Mn6 123.1(9) . . . . ?
O5 Si5 O11 Mn6 5.2(11) . . . . ?
C25A Si5 O11 Mn6 -109.0(8) . . . . ?
C25 Si5 O11 Mn6 -116.0(8) . . . . ?
O4 Si5 O11 Mn5 -12.9(10) . . . . ?
O5 Si5 O11 Mn5 -130.9(8) . . . . ?
C25A Si5 O11 Mn5 114.9(7) . . . . ?
C25 Si5 O11 Mn5 107.9(7) . . . . ?
O5 Si6 O12 Mn6 -0.1(12) . . . . ?
O6 Si6 O12 Mn6 -120.3(10) . . . . ?
C31A Si6 O12 Mn6 123.0(8) . . . . ?
C31 Si6 O12 Mn6 119.8(8) . . . . ?
O5 Si6 O12 Mn1 132.8(7) . . . . ?
O6 Si6 O12 Mn1 12.6(9) . . . . ?
C31A Si6 O12 Mn1 -104.0(7) . . . . ?
C31 Si6 O12 Mn1 -107.2(7) . . . . ?
O20 Si8 O13 Si7 -9.9(14) . . . . ?
O14 Si8 O13 Si7 -135.8(11) . . . . ?
C43A Si8 O13 Si7 110.1(11) . . . . ?
C43 Si8 O13 Si7 108.2(11) . . . . ?
O19 Si7 O13 Si8 10.2(14) . . . . ?
O18 Si7 O13 Si8 134.4(12) . . . . ?
C37 Si7 O13 Si8 -117.0(11) . . . . ?
C37A Si7 O13 Si8 -109.7(11) . . . . ?
O21 Si9 O14 Si8 14.0(14) . . . . ?
O15 Si9 O14 Si8 -108.8(11) . . . . ?
C49A Si9 O14 Si8 131.3(10) . . . . ?
C49 Si9 O14 Si8 133.7(10) . . . . ?
O20 Si8 O14 Si9 -16.8(14) . . . . ?
O13 Si8 O14 Si9 107.2(11) . . . . ?
C43A Si8 O14 Si9 -138.3(10) . . . . ?
C43 Si8 O14 Si9 -134.4(10) . . . . ?
O21 Si9 O15 Si10 4.2(12) . . . . ?
O14 Si9 O15 Si10 129.6(10) . . . . ?
C49A Si9 O15 Si10 -121.1(9) . . . . ?
C49 Si9 O15 Si10 -111.0(9) . . . . ?
O22 Si10 O15 Si9 -3.4(12) . . . . ?
O16 Si10 O15 Si9 -126.3(10) . . . . ?
C55 Si10 O15 Si9 117.5(10) . . . . ?
C55A Si10 O15 Si9 117.1(10) . . . . ?
O22 Si10 O16 Si11 11.2(11) . . . . ?
O15 Si10 O16 Si11 134.0(9) . . . . ?
C55 Si10 O16 Si11 -114.6(9) . . . . ?
C55A Si10 O16 Si11 -107.6(9) . . . . ?
O17 Si11 O16 Si10 -135.9(9) . . . . ?
O23 Si11 O16 Si10 -12.1(11) . . . . ?
C61 Si11 O16 Si10 107.6(9) . . . . ?
O23 Si11 O17 Si12 -13.8(12) . . . . ?
O16 Si11 O17 Si12 108.8(10) . . . . ?
C61 Si11 O17 Si12 -135.2(8) . . . . ?
O24 Si12 O17 Si11 13.7(12) . . . . ?
O18 Si12 O17 Si11 -109.4(10) . . . . ?
C67 Si12 O17 Si11 134.8(9) . . . . ?
O24 Si12 O18 Si7 4.0(15) . . . . ?
O17 Si12 O18 Si7 127.2(12) . . . . ?
C67 Si12 O18 Si7 -115.2(12) . . . . ?
O19 Si7 O18 Si12 -1.3(15) . . . . ?
O13 Si7 O18 Si12 -125.0(12) . . . . ?
C37 Si7 O18 Si12 120.3(12) . . . . ?
C37A Si7 O18 Si12 123.2(12) . . . . ?
O18 Si7 O19 Mn2 -123.5(9) . . . . ?
O13 Si7 O19 Mn2 -3.5(11) . . . . ?
C37 Si7 O19 Mn2 121.9(7) . . . . ?
C37A Si7 O19 Mn2 112.5(7) . . . . ?
O18 Si7 O19 Mn1 7.7(10) . . . . ?
O13 Si7 O19 Mn1 127.8(8) . . . . ?
C37 Si7 O19 Mn1 -106.9(7) . . . . ?
C37A Si7 O19 Mn1 -116.3(6) . . . . ?
O13 Si8 O20 Mn2 3.1(12) . . . . ?
O14 Si8 O20 Mn2 124.4(9) . . . . ?
C43A Si8 O20 Mn2 -115.6(8) . . . . ?
C43 Si8 O20 Mn2 -117.6(8) . . . . ?
O13 Si8 O20 Mn3 -122.7(8) . . . . ?
O14 Si8 O20 Mn3 -1.3(10) . . . . ?
C43A Si8 O20 Mn3 118.6(7) . . . . ?
C43 Si8 O20 Mn3 116.6(7) . . . . ?
O15 Si9 O21 Mn4 -6.1(11) . . . . ?
O14 Si9 O21 Mn4 -126.2(9) . . . . ?
C49A Si9 O21 Mn4 122.2(8) . . . . ?
C49 Si9 O21 Mn4 110.9(8) . . . . ?
O15 Si9 O21 Mn3 126.6(8) . . . . ?
O14 Si9 O21 Mn3 6.6(10) . . . . ?
C49A Si9 O21 Mn3 -105.0(7) . . . . ?
C49 Si9 O21 Mn3 -116.4(7) . . . . ?
O16 Si10 O22 Mn4 123.1(8) . . . . ?
O15 Si10 O22 Mn4 4.3(10) . . . . ?
C55 Si10 O22 Mn4 -111.8(8) . . . . ?
C55A Si10 O22 Mn4 -117.9(7) . . . . ?
O16 Si10 O22 Mn5 -12.9(10) . . . . ?
O15 Si10 O22 Mn5 -131.7(8) . . . . ?
C55 Si10 O22 Mn5 112.3(7) . . . . ?
C55A Si10 O22 Mn5 106.1(7) . . . . ?
O17 Si11 O23 Mn6 -0.6(10) . . . . ?
O16 Si11 O23 Mn6 -121.4(8) . . . . ?
C61 Si11 O23 Mn6 120.1(7) . . . . ?
O17 Si11 O23 Mn5 136.0(8) . . . . ?
O16 Si11 O23 Mn5 15.2(10) . . . . ?
C61 Si11 O23 Mn5 -103.3(7) . . . . ?
O18 Si12 O24 Mn6 120.5(9) . . . . ?
O17 Si12 O24 Mn6 0.5(10) . . . . ?
C67 Si12 O24 Mn6 -121.2(7) . . . . ?
O18 Si12 O24 Mn1 -12.8(10) . . . . ?
O17 Si12 O24 Mn1 -132.8(7) . . . . ?
C67 Si12 O24 Mn1 105.5(6) . . . . ?
O7 Si1 C1 C6 -112.3(9) . . . . ?
O6 Si1 C1 C6 11.1(9) . . . . ?
O1 Si1 C1 C6 126.3(10) . . . . ?
O7 Si1 C1 C2 67.7(9) . . . . ?
O6 Si1 C1 C2 -168.9(9) . . . . ?
O1 Si1 C1 C2 -53.7(10) . . . . ?
O7 Si1 C1A C2A 66.6(10) . . . . ?
O6 Si1 C1A C2A -168.6(9) . . . . ?
O1 Si1 C1A C2A -57.4(10) . . . . ?
O7 Si1 C1A C6A -113.4(10) . . . . ?
O6 Si1 C1A C6A 11.4(9) . . . . ?
O1 Si1 C1A C6A 122.6(10) . . . . ?
O8 Si2 C7 C8 -45.2(10) . . . . ?
O1 Si2 C7 C8 80.7(11) . . . . ?
O2 Si2 C7 C8 -163.7(10) . . . . ?
O8 Si2 C7 C12 134.8(10) . . . . ?
O1 Si2 C7 C12 -99.3(11) . . . . ?
O2 Si2 C7 C12 16.3(10) . . . . ?
O8 Si2 C7A C8A -126.5(10) . . . . ?
O1 Si2 C7A C8A -2.5(10) . . . . ?
O2 Si2 C7A C8A 112.1(10) . . . . ?
O8 Si2 C7A C12A 53.5(10) . . . . ?
O1 Si2 C7A C12A 177.5(10) . . . . ?
O2 Si2 C7A C12A -67.9(10) . . . . ?
O2 Si3 C13 C14 133.3(10) . . . . ?
O9 Si3 C13 C14 10.3(11) . . . . ?
O3 Si3 C13 C14 -112.1(9) . . . . ?
O2 Si3 C13 C18 -46.7(10) . . . . ?
O9 Si3 C13 C18 -169.7(11) . . . . ?
O3 Si3 C13 C18 67.9(9) . . . . ?
O2 Si3 C13A C18A 9.1(10) . . . . ?
O9 Si3 C13A C18A -112.8(11) . . . . ?
O3 Si3 C13A C18A 123.9(10) . . . . ?
O2 Si3 C13A C14A -170.9(10) . . . . ?
O9 Si3 C13A C14A 67.2(11) . . . . ?
O3 Si3 C13A C14A -56.1(10) . . . . ?
O10 Si4 C19 C20 -114.9(10) . . . . ?
O3 Si4 C19 C20 8.2(9) . . . . ?
O4 Si4 C19 C20 118.9(10) . . . . ?
O10 Si4 C19 C24 65.1(10) . . . . ?
O3 Si4 C19 C24 -171.8(9) . . . . ?
O4 Si4 C19 C24 -61.2(10) . . . . ?
O10 Si4 C19A C20A -110.9(9) . . . . ?
O3 Si4 C19A C20A 8.9(9) . . . . ?
O4 Si4 C19A C20A 125.2(9) . . . . ?
O10 Si4 C19A C24A 69.1(9) . . . . ?
O3 Si4 C19A C24A -171.1(9) . . . . ?
O4 Si4 C19A C24A -54.8(9) . . . . ?
O11 Si5 C25 C26 51.7(11) . . . . ?
O4 Si5 C25 C26 177.1(11) . . . . ?
O5 Si5 C25 C26 -71.0(11) . . . . ?
O11 Si5 C25 C30 -128.2(11) . . . . ?
O4 Si5 C25 C30 -2.9(11) . . . . ?
O5 Si5 C25 C30 109.0(11) . . . . ?
O11 Si5 C25A C30A -111.1(11) . . . . ?
O4 Si5 C25A C30A 18.1(11) . . . . ?
O5 Si5 C25A C30A 129.9(10) . . . . ?
O11 Si5 C25A C26A 68.9(11) . . . . ?
O4 Si5 C25A C26A -161.9(10) . . . . ?
O5 Si5 C25A C26A -50.1(10) . . . . ?
O12 Si6 C31 C36 -121.7(10) . . . . ?
O5 Si6 C31 C36 0.8(9) . . . . ?
O6 Si6 C31 C36 114.3(9) . . . . ?
O12 Si6 C31 C32 58.3(10) . . . . ?
O5 Si6 C31 C32 -179.2(9) . . . . ?
O6 Si6 C31 C32 -65.7(9) . . . . ?
C31A Si6 C31 C32 1(5) . . . . ?
O12 Si6 C31A C36A -159.2(11) . . . . ?
O5 Si6 C31A C36A -35.5(10) . . . . ?
O6 Si6 C31A C36A 78.8(10) . . . . ?
O12 Si6 C31A C32A 20.8(11) . . . . ?
O5 Si6 C31A C32A 144.5(10) . . . . ?
O6 Si6 C31A C32A -101.2(10) . . . . ?
O19 Si7 C37 C42 23.3(10) . . . . ?
O18 Si7 C37 C42 -98.4(10) . . . . ?
O13 Si7 C37 C42 150.0(10) . . . . ?
O19 Si7 C37 C38 -156.7(10) . . . . ?
O18 Si7 C37 C38 81.6(10) . . . . ?
O13 Si7 C37 C38 -30.0(10) . . . . ?
O19 Si7 C37A C42A -29.8(10) . . . . ?
O18 Si7 C37A C42A -155.8(11) . . . . ?
O13 Si7 C37A C42A 91.2(10) . . . . ?
O19 Si7 C37A C38A 150.2(10) . . . . ?
O18 Si7 C37A C38A 24.2(11) . . . . ?
O13 Si7 C37A C38A -88.8(10) . . . . ?
O20 Si8 C43 C44 94.8(9) . . . . ?
O13 Si8 C43 C44 -26.5(9) . . . . ?
O14 Si8 C43 C44 -142.2(8) . . . . ?
O20 Si8 C43 C48 -85.2(9) . . . . ?
O13 Si8 C43 C48 153.5(9) . . . . ?
O14 Si8 C43 C48 37.8(8) . . . . ?
O20 Si8 C43A C48A -124.6(9) . . . . ?
O13 Si8 C43A C48A 114.2(9) . . . . ?
O14 Si8 C43A C48A 0.1(9) . . . . ?
O20 Si8 C43A C44A 55.4(9) . . . . ?
O13 Si8 C43A C44A -65.8(9) . . . . ?
O14 Si8 C43A C44A -179.9(9) . . . . ?
O21 Si9 C49 C54 -98.5(10) . . . . ?
O15 Si9 C49 C54 20.3(9) . . . . ?
O14 Si9 C49 C54 136.3(9) . . . . ?
C49A Si9 C49 C54 148.4(18) . . . . ?
O21 Si9 C49 C50 81.5(10) . . . . ?
O15 Si9 C49 C50 -159.7(9) . . . . ?
O14 Si9 C49 C50 -43.7(9) . . . . ?
C49A Si9 C49 C50 -31.6(17) . . . . ?
O21 Si9 C49A C50A 131.4(11) . . . . ?
O15 Si9 C49A C50A -102.6(10) . . . . ?
O14 Si9 C49A C50A 10.3(10) . . . . ?
C49 Si9 C49A C50A -158.3(18) . . . . ?
O21 Si9 C49A C54A -48.6(11) . . . . ?
O15 Si9 C49A C54A 77.4(10) . . . . ?
O14 Si9 C49A C54A -169.7(10) . . . . ?
C49 Si9 C49A C54A 21.7(18) . . . . ?
O22 Si10 C55 C60 -103.0(11) . . . . ?
O16 Si10 C55 C60 23.1(11) . . . . ?
O15 Si10 C55 C60 135.7(11) . . . . ?
O22 Si10 C55 C56 77.0(11) . . . . ?
O16 Si10 C55 C56 -156.9(11) . . . . ?
O15 Si10 C55 C56 -44.3(11) . . . . ?
O22 Si10 C55A C56A 139.7(11) . . . . ?
O16 Si10 C55A C56A -98.5(11) . . . . ?
O15 Si10 C55A C56A 16.4(11) . . . . ?
O22 Si10 C55A C60A -40.3(11) . . . . ?
O16 Si10 C55A C60A 81.5(11) . . . . ?
O15 Si10 C55A C60A -163.6(11) . . . . ?
O17 Si11 C61 C62 -4.3(6) . . . . ?
O23 Si11 C61 C62 -127.7(6) . . . . ?
O16 Si11 C61 C62 111.8(5) . . . . ?
O17 Si11 C61 C66 175.7(6) . . . . ?
O23 Si11 C61 C66 52.3(6) . . . . ?
O16 Si11 C61 C66 -68.2(5) . . . . ?
O24 Si12 C67 C68 -99.1(7) . . . . ?
O18 Si12 C67 C68 22.3(6) . . . . ?
O17 Si12 C67 C68 137.8(6) . . . . ?
O24 Si12 C67 C72 80.9(7) . . . . ?
O18 Si12 C67 C72 -157.7(6) . . . . ?
O17 Si12 C67 C72 -42.2(6) . . . . ?
C76 O25 C73 C74 -60.6(8) . . . . ?
Mn1 O25 C73 C74 151.7(9) . . . . ?
C75 O26 C74 C73 -61.5(8) . . . . ?
O25 C73 C74 O26 60.1(5) . . . . ?
C74 O26 C75 C76 61.5(8) . . . . ?
C73 O25 C76 C75 60.6(8) . . . . ?
Mn1 O25 C76 C75 -152.2(9) . . . . ?
O26 C75 C76 O25 -60.3(5) . . . . ?
C80 O27 C77 C78 -61.3(8) . . . . ?
Mn2 O27 C77 C78 154.2(9) . . . . ?
C79 O28 C78 C77 -61.3(8) . . . . ?
O27 C77 C78 O28 60.5(5) . . . . ?
C78 O28 C79 C80 61.3(8) . . . . ?
C77 O27 C80 C79 61.3(8) . . . . ?
Mn2 O27 C80 C79 -154.1(9) . . . . ?
O28 C79 C80 O27 -60.5(5) . . . . ?
C84 O29 C81 C82 -60.1(8) . . . . ?
Mn3 O29 C81 C82 144.4(11) . . . . ?
C83 O30 C82 C81 -61.8(8) . . . . ?
O29 C81 C82 O30 59.9(5) . . . . ?
C82 O30 C83 C84 61.8(8) . . . . ?
C81 O29 C84 C83 60.1(8) . . . . ?
Mn3 O29 C84 C83 -144.3(11) . . . . ?
O30 C83 C84 O29 -59.9(5) . . . . ?
C92 O33 C89 C90 61.2(8) . . . . ?
C91 O34 C90 C89 61.7(8) . . . . ?
O33 C89 C90 O34 -60.9(5) . . . . ?
C90 O34 C91 C92 -61.7(8) . . . . ?
C89 O33 C92 C91 -61.2(8) . . . . ?
O34 C91 C92 O33 61.0(5) . . . . ?
C96 O35 C93 C94 -59.6(8) . . . . ?
Mn6 O35 C93 C94 144.6(9) . . . . ?
C95 O36 C94 C93 -61.6(7) . . . . ?
O35 C93 C94 O36 59.5(5) . . . . ?
C94 O36 C95 C96 61.6(7) . . . . ?
C93 O35 C96 C95 59.6(8) . . . . ?
Mn6 O35 C96 C95 -145.0(10) . . . . ?
O36 C95 C96 O35 -59.6(5) . . . . ?
C100 O37 C97 C98 61.4(8) . . . . ?
Na1 O37 C97 C98 -164.3(10) . . . . ?
C99 O38 C98 C97 61.2(8) . . . . ?
O37 C97 C98 O38 -60.5(6) . . . . ?
C98 O38 C99 C100 -61.2(8) . . . . ?
C97 O37 C100 C99 -61.4(8) . . . . ?
Na1 O37 C100 C99 164.3(10) . . . . ?
O38 C99 C100 O37 60.5(6) . . . . ?
C104 O39 C101 C102 61.5(8) . . . . ?
Na1 O39 C101 C102 -162.9(11) . . . . ?
C103 O40 C102 C101 61.2(8) . . . . ?
O39 C101 C102 O40 -60.4(6) . . . . ?
C102 O40 C103 C104 -61.2(8) . . . . ?
C101 O39 C104 C103 -61.5(8) . . . . ?
Na1 O39 C104 C103 163.0(11) . . . . ?
O40 C103 C104 O39 60.5(6) . . . . ?
C108 O41 C105 C106 -61.4(8) . . . . ?
Na1 O41 C105 C106 165.2(10) . . . . ?
C107 O42 C106 C105 -61.5(8) . . . . ?
O41 C105 C106 O42 60.7(6) . . . . ?
C106 O42 C107 C108 61.5(8) . . . . ?
C105 O41 C108 C107 61.4(8) . . . . ?
Na1 O41 C108 C107 -165.1(10) . . . . ?
O42 C107 C108 O41 -60.7(6) . . . . ?
C112 O43 C109 C110 61.4(8) . . . . ?
Na1 O43 C109 C110 -165.4(11) . . . . ?
C111 O44 C110 C109 61.4(8) . . . . ?
O43 C109 C110 O44 -60.6(6) . . . . ?
C110 O44 C111 C112 -61.4(8) . . . . ?
C109 O43 C112 C111 -61.4(8) . . . . ?
Na1 O43 C112 C111 165.4(11) . . . . ?
O44 C111 C112 O43 60.6(6) . . . . ?
C116 O47 C113 C114 -61.3(8) . . . . ?
C115 O48 C114 C113 -61.6(8) . . . . ?
O47 C113 C114 O48 60.7(6) . . . . ?
C114 O48 C115 C116 61.6(8) . . . . ?
C113 O47 C116 C115 61.3(8) . . . . ?
O48 C115 C116 O47 -60.7(6) . . . . ?
C120 O49 C117 C118 61.4(8) . . . . ?
C119 O50 C118 C117 61.5(8) . . . . ?
O49 C117 C118 O50 -60.7(6) . . . . ?
C118 O50 C119 C120 -61.5(8) . . . . ?
C117 O49 C120 C119 -61.4(8) . . . . ?
O50 C119 C120 O49 60.7(6) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.801 0.092 0.069 176 54 ' '
2 0.800 -0.071 0.297 95 29 ' '
3 0.699 -0.093 0.569 176 54 ' '
4 0.700 0.071 0.797 94 29 ' '
5 0.962 0.023 0.559 18 4 ' '
6 0.814 0.239 0.451 117 52 ' '
7 0.314 0.261 0.549 117 51 ' '
8 0.339 0.189 0.077 8 3 ' '
9 0.301 0.407 0.931 176 53 ' '
10 0.839 0.311 0.923 8 3 ' '
11 0.200 0.429 0.203 94 29 ' '
12 0.462 0.477 0.440 18 4 ' '
13 0.300 0.571 0.703 95 29 ' '
14 0.199 0.593 0.431 176 53 ' '
15 0.038 0.523 0.941 17 4 ' '
16 0.186 0.739 0.049 117 51 ' '
17 0.686 0.761 0.951 116 52 ' '
18 0.661 0.689 0.423 8 3 ' '
19 0.161 0.811 0.577 8 3 ' '
20 0.538 0.977 0.059 17 4 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_refine_diff_density_max         1.140
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.139

_shelxl_version_number           2013-4

