# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_s22msh59-cpd-6
_database_code_depnum_ccdc_archive 'CCDC 2356402'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2024-05-19 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;
_audit_creation_date             2022-05-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'2(C30 H50 Be Cl N2 Si2), C12 H24 Li O6, C16 H32 Li O8, C6 H6'
_chemical_formula_sum            'C94 H162 Be2 Cl2 Li2 N4 O14 Si4'
_chemical_formula_weight         1787.43
_chemical_melting_point          ?
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'
Be Be 0.0038 0.0014 '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'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.4089(2)
_cell_length_b                   22.3190(2)
_cell_length_c                   22.5227(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.6680(10)
_cell_angle_gamma                90
_cell_volume                     10499.94(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    60398
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.2190
_cell_measurement_theta_min      4.0160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.444
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3880
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.158
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            146394
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.436
_diffrn_reflns_theta_min         3.783
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18894
_reflns_number_total             21025
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1477
_refine_ls_number_reflns         21025
_refine_ls_number_restraints     1434
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0557P)²+5.1570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1155
_refine_special_details          
;
The asymmetric unit contains two beryllium based molecules, one 
(18-crown-6)2Li species (based on Li1), half of an (18-crown-6)3Li2 
moiety and one molecule of benzene. The electron density 
pertaining to the crown ether ligands in the molecule based on 
Li1 was smeared. Hence, one of these ligands was treated for 
67:33 disorder and the other for 50:50 disorder. The O9 containing 
crown, bonded to Li2 was also treated for disorder, this time in 
a 75:25 ratio. Lastly, the solvent was also modelled as being 
split over two sites in equal portion. Distance and ADP restraints 
were employed, on merit, in disordered regions to assist convergence.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O5A-C42A = O5-C42 = O5A-C43A = O5-C43 = O6A-C44A = O6-C44 = O6A-C37A = O6-C37
 = O7A-C38A = O7-C38 = O7A-C39A = O7-C39 = O8A-C40A = O8-C40 = O8A-C41A = O8-C41
 1.4 with sigma of 0.005
 C42A-C41A = C42-C41 = C44-C43 = C44A-C43A = C38-C37 = C38A-C37A = C40-C39 =
 C40A-C39A
 1.54 with sigma of 0.005
 O2-O3 \\sim O4-O1
 with sigma of 0.005
 C36-O3 \\sim O12-C80
 with sigma of 0.005
 C36-Li1 \\sim C36A-Li1
 with sigma of 0.01
 O4-C32 \\sim O4A-C32A
 with sigma of 0.01
 O4-Li1 \\sim O4A-Li1
 with sigma of 0.01
 O4-C33 \\sim O4A-C33A
 with sigma of 0.01
 C34-Li1 \\sim C34A-Li1
 with sigma of 0.01
 O1-C30 \\sim O1A-C30A
 with sigma of 0.01
 O1-C31 \\sim O1A-C31A
 with sigma of 0.01
 O1-Li1 \\sim O1A-Li1
 with sigma of 0.01
 C30-C31 \\sim C30A-C31A
 with sigma of 0.01
 C32-C31 \\sim C32A-C31A
 with sigma of 0.01
 C32-C33 \\sim C32A-C33A
 with sigma of 0.01
 O2-C36 \\sim O2A-C36A
 with sigma of 0.01
 O2-C29 \\sim O2A-C29A
 with sigma of 0.01
 O2-C35 \\sim O2A-C35A
 with sigma of 0.01
 O2-Li1 \\sim O2A-Li1
 with sigma of 0.01
 C36-C35 \\sim C36A-C35A
 with sigma of 0.01
 C31-Li1 \\sim C31A-Li1
 with sigma of 0.01
 C30-C29 \\sim C30A-C29A
 with sigma of 0.01
 C33-Li1 \\sim C33A-Li1
 with sigma of 0.01
 C34-C33 \\sim C34A-C33A
 with sigma of 0.01
 C34-O3 \\sim C34A-O3A
 with sigma of 0.01
 C32-Li1 \\sim C32A-Li1
 with sigma of 0.01
 O2-C30 \\sim O2A-C30A
 with sigma of 0.01
 C35-O3 \\sim C35A-O3A
 with sigma of 0.01
 C36-C29 \\sim C36A-C29A
 with sigma of 0.01
 C36-O3 \\sim C36A-O3A
 with sigma of 0.01
 C30-Li1 \\sim C30A-Li1
 with sigma of 0.01
 C34-C35 \\sim C34A-C35A
 with sigma of 0.01
 Li1-O3 \\sim Li1-O3A
 with sigma of 0.01
 O4-C34 \\sim O4A-C34A
 with sigma of 0.01
 O4-C31 \\sim O4A-C31A
 with sigma of 0.01
 C35-Li1 \\sim C35A-Li1
 with sigma of 0.01
 C33-O3 \\sim C33A-O3A
 with sigma of 0.01
 O1-C32 \\sim O1A-C32A
 with sigma of 0.01
 C29-Li1 \\sim C29A-Li1
 with sigma of 0.01
 O1-C29 \\sim O1A-C29A
 with sigma of 0.01
 O6-C38 \\sim O6A-C38A
 with sigma of 0.01
 O5-C44 \\sim O5A-C44A
 with sigma of 0.01
 C42-C43 \\sim C42A-C43A
 with sigma of 0.01
 O8-C42 \\sim O8A-C42A
 with sigma of 0.01
 O7-C39 \\sim O7A-C39A
 with sigma of 0.01
 O7-Li1 \\sim O7A-Li1
 with sigma of 0.01
 O7-C38 \\sim O7A-C38A
 with sigma of 0.01
 C39-C38 \\sim C39A-C38A
 with sigma of 0.01
 C41-Li1 \\sim C41A-Li1
 with sigma of 0.01
 O8-C41 \\sim O8A-C41A
 with sigma of 0.01
 O8-C40 \\sim O8A-C40A
 with sigma of 0.01
 C37-C44 \\sim C37A-C44A
 with sigma of 0.01
 O5-C42 \\sim O5A-C42A
 with sigma of 0.01
 O5-C43 \\sim O5A-C43A
 with sigma of 0.01
 O5-Li1 \\sim O5A-Li1
 with sigma of 0.01
 O6-C37 \\sim O6A-C37A
 with sigma of 0.01
 O6-C44 \\sim O6A-C44A
 with sigma of 0.01
 O6-Li1 \\sim O6A-Li1
 with sigma of 0.01
 O8-C39 \\sim O8A-C39A
 with sigma of 0.01
 O5-C41 \\sim O5A-C41A
 with sigma of 0.01
 C39-C40 \\sim C39A-C40A
 with sigma of 0.01
 C41-C42 \\sim C41A-C42A
 with sigma of 0.01
 O6-C43 \\sim O6A-C43A
 with sigma of 0.01
 C39-Li1 \\sim C39A-Li1
 with sigma of 0.01
 C40-Li1 \\sim C40A-Li1
 with sigma of 0.01
 C37-C38 \\sim C37A-C38A
 with sigma of 0.01
 C42-Li1 \\sim C42A-Li1
 with sigma of 0.01
 C43-C44 \\sim C43A-C44A
 with sigma of 0.01
 C37-Li1 \\sim C37A-Li1
 with sigma of 0.01
 C43-Li1 \\sim C43A-Li1
 with sigma of 0.01
 C44-Li1 \\sim C44A-Li1
 with sigma of 0.01
 Li1-C38 \\sim Li1-C38A
 with sigma of 0.01
 O7-C40 \\sim O7A-C40A
 with sigma of 0.01
 O7-C37 \\sim O7A-C37A
 with sigma of 0.01
 C75-C82 \\sim C75A-C82A
 with sigma of 0.01
 O12-C79 \\sim O12A-C79A
 with sigma of 0.01
 O12-C78 \\sim O12A-C78A
 with sigma of 0.01
 O12-Li2 \\sim O12A-Li2
 with sigma of 0.01
 C80-Li2 \\sim C80A-Li2
 with sigma of 0.01
 O10-C75 \\sim O10A-C75A
 with sigma of 0.01
 O10-C82 \\sim O10A-C82A
 with sigma of 0.01
 O9-C78 \\sim O9A-C78A
 with sigma of 0.01
 O10-Li2 \\sim O10A-Li2
 with sigma of 0.01
 O9-C77 \\sim O9A-C77A
 with sigma of 0.01
 O9-C76 \\sim O9A-C76A
 with sigma of 0.01
 O9-Li2 \\sim O9A-Li2
 with sigma of 0.01
 O11-C80 \\sim O11A-C80A
 with sigma of 0.01
 C81-C80 \\sim C81A-C80A
 with sigma of 0.01
 C79-Li2 \\sim C79A-Li2
 with sigma of 0.01
 C81-C82 \\sim C81A-C82A
 with sigma of 0.01
 C77-Li2 \\sim C77A-Li2
 with sigma of 0.01
 C79-C80 \\sim C79A-C80A
 with sigma of 0.01
 C75-C76 \\sim C75A-C76A
 with sigma of 0.01
 C77-C78 \\sim C77A-C78A
 with sigma of 0.01
 O9-C75 \\sim O9A-C75A
 with sigma of 0.01
 C81-Li2 \\sim C81A-Li2
 with sigma of 0.01
 O11-C81 \\sim O11A-C81A
 with sigma of 0.01
 C79-C78 \\sim C79A-C78A
 with sigma of 0.01
 C75-Li2 \\sim C75A-Li2
 with sigma of 0.01
 C77-C76 \\sim C77A-C76A
 with sigma of 0.01
 O11-C79 \\sim O11A-C79A
 with sigma of 0.01
 O11-C82 \\sim O11A-C82A
 with sigma of 0.01
 C82-Li2 \\sim C82A-Li2
 with sigma of 0.01
 O12-C77 \\sim O12A-C77A
 with sigma of 0.01
 O12-C80 \\sim O12A-C80A
 with sigma of 0.01
 C78-Li2 \\sim C78A-Li2
 with sigma of 0.01
 C76-Li2 \\sim C76A-Li2
 with sigma of 0.01
 O10-C81 \\sim O10A-C81A
 with sigma of 0.01
 O10-C76 \\sim O10A-C76A
 with sigma of 0.01
 O11-Li2 \\sim O11A-Li2
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C87A \\sim C91A \\sim C90A \\sim C92A \\sim C89A \\sim C88A \\sim C92 \\sim C91
\\sim C90 \\sim C89 \\sim C87 \\sim C88: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.01 within 2A
O4 \\sim O1 \\sim C32 \\sim O2 \\sim C36 \\sim C30 \\sim C34 \\sim C31 \\sim
C35 \\sim C33 \\sim C29 \\sim O3 \\sim O3A \\sim O1A \\sim O2A \\sim C36A \\sim
C30A \\sim C29A \\sim C35A \\sim C31A \\sim C32A \\sim C33A \\sim C34A \\sim
O4A: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01 within 2A
O7 \\sim O8 \\sim O5 \\sim O6 \\sim C39 \\sim C41 \\sim C40 \\sim C42 \\sim C37
\\sim C43 \\sim C44 \\sim C38 \\sim C37A \\sim C38A \\sim C40A \\sim C44A \\sim
C42A \\sim C41A \\sim C43A \\sim O5A \\sim O6A \\sim O7A \\sim C39A \\sim O8A:
within 2A with sigma of 0.015 and sigma for terminal atoms of 0.01 within 2A
O8A \\sim O8: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
within 2A
O11 \\sim O12 \\sim O10 \\sim O9 \\sim C81 \\sim C79 \\sim C75 \\sim C77 \\sim
C80 \\sim C82 \\sim C78 \\sim C76 \\sim C79A \\sim C81A \\sim O11A \\sim O12A
\\sim C82A \\sim C78A \\sim O10A \\sim C77A \\sim C76A \\sim C75A \\sim O9A
\\sim C80A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
within 2A
4. Others
 Fixed Sof: O9(0.75) O10(0.75) O11(0.75) O12(0.75) C75(0.75) H75A(0.75)
 H75B(0.75) C76(0.75) H76A(0.75) H76B(0.75) C77(0.75) H77A(0.75) H77B(0.75)
 C78(0.75) H78A(0.75) H78B(0.75) C79(0.75) H79A(0.75) H79B(0.75) C80(0.75)
 H80A(0.75) H80B(0.75) C81(0.75) H81A(0.75) H81B(0.75) C82(0.75) H82A(0.75)
 H82B(0.75) O9A(0.25) O10A(0.25) O11A(0.25) O12A(0.25) C75A(0.25) H75C(0.25)
 H75D(0.25) C76A(0.25) H76C(0.25) H76D(0.25) C77A(0.25) H77C(0.25) H77D(0.25)
 C78A(0.25) H78C(0.25) H78D(0.25) C79A(0.25) H79C(0.25) H79D(0.25) C80A(0.25)
 H80C(0.25) H80D(0.25) C81A(0.25) H81C(0.25) H81D(0.25) C82A(0.25) H82C(0.25)
 H82D(0.25) O1(0.67) O2(0.67) O3(0.67) O4(0.67) O5(0.5) O6(0.5) O7(0.5) O8(0.5)
 C29(0.67) H29A(0.67) H29B(0.67) C30(0.67) H30A(0.67) H30B(0.67) C31(0.67)
 H31A(0.67) H31B(0.67) C32(0.67) H32A(0.67) H32B(0.67) C33(0.67) H33A(0.67)
 H33B(0.67) C34(0.67) H34A(0.67) H34B(0.67) C35(0.67) H35A(0.67) H35B(0.67)
 C36(0.67) H36A(0.67) H36B(0.67) C37(0.5) H37A(0.5) H37B(0.5) C38(0.5)
 H38A(0.5) H38B(0.5) C39(0.5) H39A(0.5) H39B(0.5) C40(0.5) H40A(0.5) H40B(0.5)
 C41(0.5) H41A(0.5) H41B(0.5) C42(0.5) H42A(0.5) H42B(0.5) C43(0.5) H43A(0.5)
 H43B(0.5) C44(0.5) H44A(0.5) H44B(0.5) O1A(0.33) O2A(0.33) O3A(0.33) O4A(0.33)
 O5A(0.5) O6A(0.5) O7A(0.5) O8A(0.5) C29A(0.33) H29C(0.33) H29D(0.33)
 C30A(0.33) H30C(0.33) H30D(0.33) C31A(0.33) H31C(0.33) H31D(0.33) C32A(0.33)
 H32C(0.33) H32D(0.33) C33A(0.33) H33C(0.33) H33D(0.33) C34A(0.33) H34C(0.33)
 H34D(0.33) C35A(0.33) H35C(0.33) H35D(0.33) C36A(0.33) H36C(0.33) H36D(0.33)
 C37A(0.5) H37C(0.5) H37D(0.5) C38A(0.5) H38C(0.5) H38D(0.5) C39A(0.5)
 H39C(0.5) H39D(0.5) C40A(0.5) H40C(0.5) H40D(0.5) C41A(0.5) H41C(0.5)
 H41D(0.5) C42A(0.5) H42C(0.5) H42D(0.5) C43A(0.5) H43C(0.5) H43D(0.5)
 C44A(0.5) H44C(0.5) H44D(0.5) C91(0.5) H91(0.5) C90(0.5) H90(0.5) C89(0.5)
 H89(0.5) C88(0.5) H88(0.5) C87(0.5) H87(0.5) C92(0.5) H92(0.5) C91A(0.5)
 H91A(0.5) C90A(0.5) H90A(0.5) C89A(0.5) H89A(0.5) C88A(0.5) H88A(0.5)
 C87A(0.5) H87A(0.5) C92A(0.5) H92A(0.5)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26), C55(H55), C58(H58), C69(H69), C72(H72)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C45(H45A,H45B), C46(H46A,H46B), C83(H83A,H83B),
 C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B), C75(H75A,H75B), C76(H76A,H76B),
  C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,
 H81B), C82(H82A,H82B), C75A(H75C,H75D), C76A(H76C,H76D), C77A(H77C,H77D),
 C78A(H78C,H78D), C79A(H79C,H79D), C80A(H80C,H80D), C81A(H81C,H81D), C82A(H82C,
 H82D), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B),
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B),
  C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,
 H42B), C43(H43A,H43B), C44(H44A,H44B), C29A(H29C,H29D), C30A(H30C,H30D),
 C31A(H31C,H31D), C32A(H32C,H32D), C33A(H33C,H33D), C34A(H34C,H34D), C35A(H35C,
 H35D), C36A(H36C,H36D), C37A(H37C,H37D), C38A(H38C,H38D), C39A(H39C,H39D),
 C40A(H40C,H40D), C41A(H41C,H41D), C42A(H42C,H42D), C43A(H43C,H43D), C44A(H44C,
 H44D)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C51(H51), C52(H52),
 C53(H53), C65(H65), C66(H66), C67(H67), C91(H91), C90(H90), C89(H89), C88(H88),
  C87(H87), C92(H92), C91A(H91A), C90A(H90A), C89A(H89A), C88A(H88A),
 C87A(H87A), C92A(H92A)
5.d Fitted hexagon refined as free rotating group:
 C91(C90,C89,C88,C87,C92), C91A(C90A,C89A,C88A,C87A,C92A)
5.e Idealised Me refined as rotating group:
 C01T(H01A,H01B,H01C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C026(H02A,H02B,H02C), C27(H27A,H27B,H27C),
 C28(H28A,H28B,H28C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C56(H56A,H56B,
 H56C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,
 H61B,H61C), C62(H62A,H62B,H62C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C),
 C73(H73A,H73B,H73C), C74(H74A,H74B,H74C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cl1 Cl 0.95109(2) 0.40803(2) 0.69349(2) 0.05095(12) Uani 1 1 d . . . . .
Si1 Si 0.89852(3) 0.23442(2) 0.78467(2) 0.04948(13) Uani 1 1 d . . . . .
Si2 Si 0.90733(2) 0.37029(2) 0.88681(2) 0.03550(10) Uani 1 1 d . . . . .
N1 N 0.93999(6) 0.28795(6) 0.75396(6) 0.0340(3) Uani 1 1 d . . . . .
N2 N 0.90736(6) 0.39437(6) 0.81388(6) 0.0310(3) Uani 1 1 d . . . . .
C1 C 0.90358(10) 0.24175(8) 0.86851(9) 0.0507(4) Uani 1 1 d . . . . .
H1A H 0.8862 0.2046 0.8828 0.061 Uiso 1 1 calc R U . . .
H1B H 0.9494 0.2442 0.8892 0.061 Uiso 1 1 calc R U . . .
C01T C 0.98926(9) 0.36259(9) 0.93763(8) 0.0494(4) Uani 1 1 d . . . . .
H01A H 1.0087 0.4023 0.9458 0.074 Uiso 1 1 calc R U . . .
H01B H 1.0161 0.3376 0.9175 0.074 Uiso 1 1 calc R U . . .
H01C H 0.9857 0.3438 0.9761 0.074 Uiso 1 1 calc R U . . .
C2 C 0.86875(9) 0.29535(8) 0.88928(8) 0.0458(4) Uani 1 1 d . . . . .
H2A H 0.8646 0.2878 0.9316 0.055 Uiso 1 1 calc R U . . .
H2B H 0.8249 0.2972 0.8634 0.055 Uiso 1 1 calc R U . . .
C3 C 0.81041(12) 0.23698(13) 0.74776(11) 0.0785(8) Uani 1 1 d . . . . .
H3A H 0.8039 0.2232 0.7055 0.118 Uiso 1 1 calc R U . . .
H3B H 0.7948 0.2782 0.7484 0.118 Uiso 1 1 calc R U . . .
H3C H 0.7868 0.2109 0.7702 0.118 Uiso 1 1 calc R U . . .
C4 C 0.93003(17) 0.15798(9) 0.77528(14) 0.0903(10) Uani 1 1 d . . . . .
H4A H 0.9749 0.1555 0.7972 0.135 Uiso 1 1 calc R U . . .
H4B H 0.9271 0.1500 0.7320 0.135 Uiso 1 1 calc R U . . .
H4C H 0.9047 0.1282 0.7918 0.135 Uiso 1 1 calc R U . . .
C5 C 0.98589(8) 0.26718(6) 0.72132(7) 0.0335(3) Uani 1 1 d . . . . .
C6 C 0.96734(8) 0.24408(7) 0.66146(8) 0.0360(3) Uani 1 1 d . . . . .
C7 C 1.01341(9) 0.21862(7) 0.63397(8) 0.0412(4) Uani 1 1 d . . . . .
H7 H 1.0006 0.2020 0.5943 0.049 Uiso 1 1 calc R U . . .
C8 C 1.07702(9) 0.21700(8) 0.66297(9) 0.0472(4) Uani 1 1 d . . . . .
H8 H 1.1076 0.1981 0.6444 0.057 Uiso 1 1 calc R U . . .
C9 C 1.09570(9) 0.24323(8) 0.71935(9) 0.0482(4) Uani 1 1 d . . . . .
H9 H 1.1399 0.2439 0.7386 0.058 Uiso 1 1 calc R U . . .
C10 C 1.05159(8) 0.26895(7) 0.74905(8) 0.0399(4) Uani 1 1 d . . . . .
C11 C 0.89912(8) 0.24906(8) 0.62468(8) 0.0442(4) Uani 1 1 d . . . . .
H11 H 0.8725 0.2663 0.6518 0.053 Uiso 1 1 calc R U . . .
C12 C 0.89577(11) 0.29214(10) 0.57119(10) 0.0592(5) Uani 1 1 d . . . . .
H12A H 0.9134 0.3311 0.5865 0.089 Uiso 1 1 calc R U . . .
H12B H 0.8511 0.2970 0.5496 0.089 Uiso 1 1 calc R U . . .
H12C H 0.9207 0.2758 0.5433 0.089 Uiso 1 1 calc R U . . .
C13 C 0.86978(12) 0.18871(11) 0.60122(12) 0.0708(6) Uani 1 1 d . . . . .
H13A H 0.8709 0.1616 0.6357 0.106 Uiso 1 1 calc R U . . .
H13B H 0.8944 0.1712 0.5736 0.106 Uiso 1 1 calc R U . . .
H13C H 0.8253 0.1947 0.5794 0.106 Uiso 1 1 calc R U . . .
C14 C 1.07506(9) 0.29856(9) 0.81063(9) 0.0475(4) Uani 1 1 d . . . . .
H14 H 1.0366 0.3141 0.8241 0.057 Uiso 1 1 calc R U . . .
C15 C 1.11819(11) 0.35180(10) 0.80651(11) 0.0647(6) Uani 1 1 d . . . . .
H15A H 1.0955 0.3802 0.7761 0.097 Uiso 1 1 calc R U . . .
H15B H 1.1571 0.3379 0.7946 0.097 Uiso 1 1 calc R U . . .
H15C H 1.1298 0.3717 0.8462 0.097 Uiso 1 1 calc R U . . .
C16 C 1.10822(13) 0.25408(11) 0.85861(10) 0.0682(6) Uani 1 1 d . . . . .
H16A H 1.1473 0.2393 0.8477 0.102 Uiso 1 1 calc R U . . .
H16B H 1.0794 0.2204 0.8606 0.102 Uiso 1 1 calc R U . . .
H16C H 1.1192 0.2740 0.8983 0.102 Uiso 1 1 calc R U . . .
C17 C 0.88698(7) 0.45488(7) 0.79980(7) 0.0331(3) Uani 1 1 d . . . . .
C18 C 0.93040(8) 0.50305(7) 0.81319(8) 0.0399(4) Uani 1 1 d . . . . .
C19 C 0.90903(10) 0.56129(8) 0.79742(9) 0.0497(4) Uani 1 1 d . . . . .
H19 H 0.9384 0.5937 0.8062 0.060 Uiso 1 1 calc R U . . .
C20 C 0.84640(11) 0.57246(9) 0.76949(9) 0.0556(5) Uani 1 1 d . . . . .
H20 H 0.8326 0.6123 0.7592 0.067 Uiso 1 1 calc R U . . .
C21 C 0.80376(9) 0.52555(10) 0.75647(8) 0.0518(5) Uani 1 1 d . . . . .
H21 H 0.7606 0.5335 0.7369 0.062 Uiso 1 1 calc R U . . .
C22 C 0.82268(8) 0.46667(8) 0.77139(7) 0.0400(4) Uani 1 1 d . . . . .
C23 C 1.00019(9) 0.49363(8) 0.84397(10) 0.0522(5) Uani 1 1 d . . . . .
H23 H 1.0072 0.4496 0.8505 0.063 Uiso 1 1 calc R U . . .
C24 C 1.04457(11) 0.51510(11) 0.80365(15) 0.0792(8) Uani 1 1 d . . . . .
H24A H 1.0410 0.5587 0.7989 0.119 Uiso 1 1 calc R U . . .
H24B H 1.0323 0.4960 0.7636 0.119 Uiso 1 1 calc R U . . .
H24C H 1.0889 0.5044 0.8226 0.119 Uiso 1 1 calc R U . . .
C25 C 1.01693(13) 0.52416(11) 0.90671(13) 0.0809(8) Uani 1 1 d . . . . .
H25A H 0.9878 0.5099 0.9317 0.121 Uiso 1 1 calc R U . . .
H25B H 1.0125 0.5677 0.9016 0.121 Uiso 1 1 calc R U . . .
H25C H 1.0611 0.5144 0.9269 0.121 Uiso 1 1 calc R U . . .
C026 C 0.86113(10) 0.42347(10) 0.92567(9) 0.0542(5) Uani 1 1 d . . . . .
H02A H 0.8167 0.4256 0.9026 0.081 Uiso 1 1 calc R U . . .
H02B H 0.8806 0.4634 0.9277 0.081 Uiso 1 1 calc R U . . .
H02C H 0.8620 0.4091 0.9670 0.081 Uiso 1 1 calc R U . . .
C26 C 0.77477(8) 0.41570(10) 0.75644(8) 0.0500(4) Uani 1 1 d . . . . .
H26 H 0.7938 0.3802 0.7809 0.060 Uiso 1 1 calc R U . . .
C27 C 0.76366(13) 0.39824(13) 0.68979(10) 0.0758(7) Uani 1 1 d . . . . .
H27A H 0.8048 0.3891 0.6795 0.114 Uiso 1 1 calc R U . . .
H27B H 0.7431 0.4315 0.6645 0.114 Uiso 1 1 calc R U . . .
H27C H 0.7359 0.3629 0.6824 0.114 Uiso 1 1 calc R U . . .
C28 C 0.71097(12) 0.42909(17) 0.77328(15) 0.0938(10) Uani 1 1 d . . . . .
H28A H 0.6889 0.4611 0.7470 0.141 Uiso 1 1 calc R U . . .
H28B H 0.7187 0.4419 0.8159 0.141 Uiso 1 1 calc R U . . .
H28C H 0.6844 0.3929 0.7677 0.141 Uiso 1 1 calc R U . . .
Be1 Be 0.93079(9) 0.35909(9) 0.76022(9) 0.0321(4) Uani 1 1 d . . . . .
Cl2 Cl 0.48530(2) 0.79506(2) 0.57755(2) 0.03552(9) Uani 1 1 d . . . . .
Si3 Si 0.53205(2) 0.70818(2) 0.77087(2) 0.02745(9) Uani 1 1 d . . . . .
Si4 Si 0.48404(2) 0.59546(2) 0.64124(2) 0.02835(9) Uani 1 1 d . . . . .
N3 N 0.53471(5) 0.74510(5) 0.70442(5) 0.0256(2) Uani 1 1 d . . . . .
N4 N 0.46191(5) 0.66598(5) 0.61300(5) 0.0248(2) Uani 1 1 d . . . . .
C45 C 0.54597(8) 0.62537(7) 0.76615(7) 0.0345(3) Uani 1 1 d . . . . .
H45A H 0.5853 0.6192 0.7507 0.041 Uiso 1 1 calc R U . . .
H45B H 0.5540 0.6086 0.8079 0.041 Uiso 1 1 calc R U . . .
C46 C 0.49130(8) 0.58925(7) 0.72571(7) 0.0347(3) Uani 1 1 d . . . . .
H46A H 0.4503 0.6024 0.7350 0.042 Uiso 1 1 calc R U . . .
H46B H 0.4972 0.5465 0.7372 0.042 Uiso 1 1 calc R U . . .
C47 C 0.59576(8) 0.73723(8) 0.83505(7) 0.0388(3) Uani 1 1 d . . . . .
H47A H 0.6380 0.7282 0.8271 0.058 Uiso 1 1 calc R U . . .
H47B H 0.5916 0.7180 0.8731 0.058 Uiso 1 1 calc R U . . .
H47C H 0.5910 0.7807 0.8385 0.058 Uiso 1 1 calc R U . . .
C48 C 0.45278(8) 0.71584(7) 0.79338(7) 0.0353(3) Uani 1 1 d . . . . .
H48A H 0.4465 0.7576 0.8042 0.053 Uiso 1 1 calc R U . . .
H48B H 0.4523 0.6900 0.8285 0.053 Uiso 1 1 calc R U . . .
H48C H 0.4182 0.7039 0.7592 0.053 Uiso 1 1 calc R U . . .
C49 C 0.57501(7) 0.79662(7) 0.70737(6) 0.0295(3) Uani 1 1 d . . . . .
C50 C 0.63504(8) 0.79106(8) 0.69163(8) 0.0411(4) Uani 1 1 d . . . . .
C51 C 0.67353(8) 0.84212(10) 0.69348(9) 0.0539(5) Uani 1 1 d . . . . .
H51 H 0.7141 0.8385 0.6833 0.065 Uiso 1 1 calc R U . . .
C52 C 0.65403(10) 0.89721(9) 0.70967(8) 0.0535(5) Uani 1 1 d . . . . .
H52 H 0.6809 0.9313 0.7106 0.064 Uiso 1 1 calc R U . . .
C53 C 0.59525(9) 0.90265(8) 0.72450(7) 0.0455(4) Uani 1 1 d . . . . .
H53 H 0.5821 0.9407 0.7361 0.055 Uiso 1 1 calc R U . . .
C54 C 0.55454(8) 0.85349(7) 0.72283(6) 0.0345(3) Uani 1 1 d . . . . .
C55 C 0.65715(9) 0.73140(10) 0.67148(10) 0.0564(5) Uani 1 1 d . . . . .
H55 H 0.6218 0.7020 0.6711 0.068 Uiso 1 1 calc R U . . .
C56 C 0.66865(15) 0.73352(15) 0.60753(13) 0.0871(8) Uani 1 1 d . . . . .
H56A H 0.6302 0.7486 0.5796 0.131 Uiso 1 1 calc R U . . .
H56B H 0.6785 0.6932 0.5951 0.131 Uiso 1 1 calc R U . . .
H56C H 0.7048 0.7602 0.6066 0.131 Uiso 1 1 calc R U . . .
C57 C 0.71579(15) 0.70746(17) 0.71551(14) 0.1017(11) Uani 1 1 d . . . . .
H57A H 0.7522 0.7342 0.7159 0.153 Uiso 1 1 calc R U . . .
H57B H 0.7259 0.6673 0.7026 0.153 Uiso 1 1 calc R U . . .
H57C H 0.7072 0.7053 0.7564 0.153 Uiso 1 1 calc R U . . .
C58 C 0.48793(9) 0.86335(7) 0.73456(7) 0.0386(4) Uani 1 1 d . . . . .
H58 H 0.4656 0.8237 0.7303 0.046 Uiso 1 1 calc R U . . .
C59 C 0.48937(12) 0.88641(9) 0.79856(9) 0.0588(5) Uani 1 1 d . . . . .
H59A H 0.5126 0.8579 0.8285 0.088 Uiso 1 1 calc R U . . .
H59B H 0.4455 0.8908 0.8041 0.088 Uiso 1 1 calc R U . . .
H59C H 0.5110 0.9253 0.8042 0.088 Uiso 1 1 calc R U . . .
C60 C 0.44811(9) 0.90585(9) 0.68801(9) 0.0484(4) Uani 1 1 d . . . . .
H60A H 0.4672 0.9459 0.6929 0.073 Uiso 1 1 calc R U . . .
H60B H 0.4043 0.9077 0.6944 0.073 Uiso 1 1 calc R U . . .
H60C H 0.4472 0.8911 0.6468 0.073 Uiso 1 1 calc R U . . .
C61 C 0.56377(9) 0.56931(8) 0.62870(8) 0.0431(4) Uani 1 1 d . . . . .
H61A H 0.5602 0.5610 0.5854 0.065 Uiso 1 1 calc R U . . .
H61B H 0.5767 0.5328 0.6523 0.065 Uiso 1 1 calc R U . . .
H61C H 0.5959 0.6006 0.6419 0.065 Uiso 1 1 calc R U . . .
C62 C 0.42139(9) 0.53973(7) 0.60595(8) 0.0396(4) Uani 1 1 d . . . . .
H62A H 0.3802 0.5511 0.6149 0.059 Uiso 1 1 calc R U . . .
H62B H 0.4337 0.4998 0.6227 0.059 Uiso 1 1 calc R U . . .
H62C H 0.4175 0.5391 0.5618 0.059 Uiso 1 1 calc R U . . .
C63 C 0.41146(7) 0.67073(6) 0.55988(6) 0.0260(3) Uani 1 1 d . . . . .
C64 C 0.42268(8) 0.66210(6) 0.50096(7) 0.0333(3) Uani 1 1 d . . . . .
C65 C 0.37151(9) 0.66756(7) 0.45040(7) 0.0419(4) Uani 1 1 d . . . . .
H65 H 0.3788 0.6601 0.4109 0.050 Uiso 1 1 calc R U . . .
C66 C 0.31112(9) 0.68337(7) 0.45636(7) 0.0440(4) Uani 1 1 d . . . . .
H66 H 0.2773 0.6875 0.4214 0.053 Uiso 1 1 calc R U . . .
C67 C 0.30032(8) 0.69313(7) 0.51394(8) 0.0397(4) Uani 1 1 d . . . . .
H67 H 0.2590 0.7051 0.5182 0.048 Uiso 1 1 calc R U . . .
C68 C 0.34907(7) 0.68576(7) 0.56582(7) 0.0313(3) Uani 1 1 d . . . . .
C69 C 0.48918(10) 0.64860(8) 0.49125(7) 0.0444(4) Uani 1 1 d . . . . .
H69 H 0.5191 0.6477 0.5321 0.053 Uiso 1 1 calc R U . . .
C70 C 0.49213(14) 0.58707(9) 0.46171(10) 0.0677(7) Uani 1 1 d . . . . .
H70A H 0.4790 0.5561 0.4872 0.102 Uiso 1 1 calc R U . . .
H70B H 0.5360 0.5792 0.4576 0.102 Uiso 1 1 calc R U . . .
H70C H 0.4633 0.5866 0.4214 0.102 Uiso 1 1 calc R U . . .
C71 C 0.51263(11) 0.69735(9) 0.45375(9) 0.0535(5) Uani 1 1 d . . . . .
H71A H 0.4841 0.6994 0.4133 0.080 Uiso 1 1 calc R U . . .
H71B H 0.5562 0.6878 0.4496 0.080 Uiso 1 1 calc R U . . .
H71C H 0.5127 0.7361 0.4743 0.080 Uiso 1 1 calc R U . . .
C72 C 0.33398(8) 0.69383(8) 0.62788(8) 0.0406(4) Uani 1 1 d . . . . .
H72 H 0.3711 0.6778 0.6587 0.049 Uiso 1 1 calc R U . . .
C73 C 0.27456(11) 0.65823(10) 0.63416(11) 0.0609(5) Uani 1 1 d . . . . .
H73A H 0.2364 0.6764 0.6085 0.091 Uiso 1 1 calc R U . . .
H73B H 0.2707 0.6588 0.6767 0.091 Uiso 1 1 calc R U . . .
H73C H 0.2786 0.6167 0.6213 0.091 Uiso 1 1 calc R U . . .
C74 C 0.32663(9) 0.75975(9) 0.64247(9) 0.0505(4) Uani 1 1 d . . . . .
H74A H 0.3657 0.7814 0.6398 0.076 Uiso 1 1 calc R U . . .
H74B H 0.3193 0.7635 0.6838 0.076 Uiso 1 1 calc R U . . .
H74C H 0.2901 0.7767 0.6133 0.076 Uiso 1 1 calc R U . . .
Be2 Be 0.49488(8) 0.72872(8) 0.63725(8) 0.0250(3) Uani 1 1 d . . . . .
O13 O 0.55981(5) 0.49117(5) 0.08515(5) 0.0347(2) Uani 1 1 d . . . . .
O14 O 0.57043(5) 0.55710(5) -0.02495(5) 0.0342(2) Uani 1 1 d . . . . .
C83 C 0.51672(8) 0.45572(8) 0.11135(7) 0.0370(3) Uani 1 1 d . . . . .
H83A H 0.4865 0.4824 0.1261 0.044 Uiso 1 1 calc R U . . .
H83B H 0.5414 0.4331 0.1466 0.044 Uiso 1 1 calc R U . . .
C84 C 0.53902(7) 0.55210(7) 0.07179(7) 0.0331(3) Uani 1 1 d . . . . .
H84A H 0.5414 0.5746 0.1101 0.040 Uiso 1 1 calc R U . . .
H84B H 0.4941 0.5526 0.0484 0.040 Uiso 1 1 calc R U . . .
C85 C 0.58161(7) 0.58069(7) 0.03536(7) 0.0338(3) Uani 1 1 d . . . . .
H85A H 0.5740 0.6245 0.0334 0.041 Uiso 1 1 calc R U . . .
H85B H 0.6269 0.5739 0.0559 0.041 Uiso 1 1 calc R U . . .
C86 C 0.52023(8) 0.58743(7) -0.06554(7) 0.0361(3) Uani 1 1 d . . . . .
H86A H 0.5384 0.6196 -0.0869 0.043 Uiso 1 1 calc R U . . .
H86B H 0.4911 0.6061 -0.0423 0.043 Uiso 1 1 calc R U . . .
Li2 Li 0.64040(12) 0.45535(11) 0.07858(12) 0.0341(5) Uani 1 1 d D . . . .
O9 O 0.64176(8) 0.41227(9) -0.00131(8) 0.0430(4) Uani 0.75 1 d D U P A 1
O10 O 0.63619(8) 0.36901(7) 0.10869(10) 0.0404(4) Uani 0.75 1 d D U P A 1
O11 O 0.70875(8) 0.46046(8) 0.16562(7) 0.0362(4) Uani 0.75 1 d D U P A 1
O12 O 0.71609(7) 0.50068(7) 0.05532(8) 0.0359(3) Uani 0.75 1 d D U P A 1
C75 C 0.6275(2) 0.32798(15) 0.05776(19) 0.0477(8) Uani 0.75 1 d D U P A 1
H75A H 0.5813 0.3236 0.0393 0.057 Uiso 0.75 1 calc R U P A 1
H75B H 0.6447 0.2881 0.0720 0.057 Uiso 0.75 1 calc R U P A 1
C76 C 0.66186(12) 0.35163(11) 0.01124(13) 0.0500(6) Uani 0.75 1 d D U P A 1
H76A H 0.7088 0.3499 0.0272 0.060 Uiso 0.75 1 calc R U P A 1
H76B H 0.6510 0.3273 -0.0264 0.060 Uiso 0.75 1 calc R U P A 1
C77 C 0.6783(2) 0.4452(2) -0.03447(15) 0.0484(8) Uani 0.75 1 d D U P A 1
H77A H 0.6524 0.4787 -0.0558 0.058 Uiso 0.75 1 calc R U P A 1
H77B H 0.6908 0.4192 -0.0655 0.058 Uiso 0.75 1 calc R U P A 1
C78 C 0.73843(12) 0.47008(11) 0.00830(11) 0.0455(5) Uani 0.75 1 d D U P A 1
H78A H 0.7679 0.4372 0.0255 0.055 Uiso 0.75 1 calc R U P A 1
H78B H 0.7613 0.4980 -0.0137 0.055 Uiso 0.75 1 calc R U P A 1
C79 C 0.76393(17) 0.51727(18) 0.10549(16) 0.0423(8) Uani 0.75 1 d D U P A 1
H79A H 0.7524 0.5556 0.1224 0.051 Uiso 0.75 1 calc R U P A 1
H79B H 0.8050 0.5229 0.0928 0.051 Uiso 0.75 1 calc R U P A 1
C80 C 0.77122(10) 0.46794(12) 0.15425(10) 0.0427(5) Uani 0.75 1 d D U P A 1
H80A H 0.7864 0.4302 0.1392 0.051 Uiso 0.75 1 calc R U P A 1
H80B H 0.8020 0.4803 0.1918 0.051 Uiso 0.75 1 calc R U P A 1
C81 C 0.7022(2) 0.40758(16) 0.19824(15) 0.0465(8) Uani 0.75 1 d D U P A 1
H81A H 0.6667 0.4125 0.2195 0.056 Uiso 0.75 1 calc R U P A 1
H81B H 0.7421 0.4006 0.2294 0.056 Uiso 0.75 1 calc R U P A 1
C82 C 0.68903(12) 0.35370(11) 0.15622(12) 0.0466(5) Uani 0.75 1 d D U P A 1
H82A H 0.7270 0.3444 0.1394 0.056 Uiso 0.75 1 calc R U P A 1
H82B H 0.6788 0.3182 0.1786 0.056 Uiso 0.75 1 calc R U P A 1
O9A O 0.6291(2) 0.3850(2) 0.0166(2) 0.0391(10) Uani 0.25 1 d D U P A 2
O10A O 0.6524(3) 0.3807(2) 0.1363(2) 0.0424(12) Uani 0.25 1 d D U P A 2
O11A O 0.7243(3) 0.4808(2) 0.1445(3) 0.0543(13) Uani 0.25 1 d D U P A 2
O12A O 0.6980(2) 0.4842(2) 0.0226(3) 0.0472(11) Uani 0.25 1 d D U P A 2
C75A C 0.6700(3) 0.3286(2) 0.1057(3) 0.0419(13) Uani 0.25 1 d D U P A 2
H75C H 0.6642 0.2916 0.1280 0.050 Uiso 0.25 1 calc R U P A 2
H75D H 0.7152 0.3312 0.1020 0.050 Uiso 0.25 1 calc R U P A 2
C76A C 0.6249(7) 0.3294(4) 0.0432(4) 0.044(2) Uani 0.25 1 d D U P A 2
H76C H 0.6370 0.2974 0.0174 0.053 Uiso 0.25 1 calc R U P A 2
H76D H 0.5805 0.3221 0.0472 0.053 Uiso 0.25 1 calc R U P A 2
C77A C 0.6732(3) 0.3886(3) -0.0216(3) 0.0475(14) Uani 0.25 1 d D U P A 2
H77C H 0.6557 0.3677 -0.0605 0.057 Uiso 0.25 1 calc R U P A 2
H77D H 0.7138 0.3687 -0.0017 0.057 Uiso 0.25 1 calc R U P A 2
C78A C 0.6858(6) 0.4547(5) -0.0338(4) 0.046(2) Uani 0.25 1 d D U P A 2
H78C H 0.7230 0.4584 -0.0530 0.055 Uiso 0.25 1 calc R U P A 2
H78D H 0.6480 0.4725 -0.0615 0.055 Uiso 0.25 1 calc R U P A 2
C79A C 0.7639(3) 0.4841(4) 0.0537(3) 0.0571(16) Uani 0.25 1 d D U P A 2
H79C H 0.7895 0.5085 0.0311 0.069 Uiso 0.25 1 calc R U P A 2
H79D H 0.7808 0.4427 0.0568 0.069 Uiso 0.25 1 calc R U P A 2
C80A C 0.7686(5) 0.5103(5) 0.1175(4) 0.050(2) Uani 0.25 1 d D U P A 2
H80C H 0.8124 0.5047 0.1424 0.060 Uiso 0.25 1 calc R U P A 2
H80D H 0.7593 0.5538 0.1146 0.060 Uiso 0.25 1 calc R U P A 2
C81A C 0.7492(3) 0.4298(3) 0.1803(3) 0.0582(17) Uani 0.25 1 d D U P A 2
H81C H 0.7768 0.4429 0.2193 0.070 Uiso 0.25 1 calc R U P A 2
H81D H 0.7755 0.4054 0.1583 0.070 Uiso 0.25 1 calc R U P A 2
C82A C 0.6935(5) 0.3923(4) 0.1925(3) 0.045(2) Uani 0.25 1 d D U P A 2
H82C H 0.7096 0.3542 0.2127 0.054 Uiso 0.25 1 calc R U P A 2
H82D H 0.6706 0.4145 0.2192 0.054 Uiso 0.25 1 calc R U P A 2
Li1 Li 0.82781(14) 0.57196(14) 0.47846(14) 0.0486(7) Uani 1 1 d D . . . .
O1 O 0.90241(11) 0.58481(12) 0.56838(11) 0.0585(5) Uani 0.67 1 d D U P B 1
O2 O 0.90325(11) 0.48971(11) 0.49180(10) 0.0581(5) Uani 0.67 1 d D U P B 1
O3 O 0.77461(13) 0.47954(19) 0.48359(19) 0.0668(9) Uani 0.67 1 d D U P B 1
O4 O 0.77296(11) 0.57811(13) 0.55655(11) 0.0577(6) Uani 0.67 1 d D U P B 1
O5 O 0.8980(3) 0.6338(2) 0.4425(3) 0.0862(19) Uani 0.5 1 d D U P B 1
O6 O 0.7859(2) 0.6687(2) 0.4726(2) 0.0776(14) Uani 0.5 1 d D U P B 1
O7 O 0.7323(3) 0.5749(2) 0.4073(2) 0.0575(11) Uani 0.5 1 d D U P B 1
O8 O 0.8413(2) 0.5370(3) 0.3748(3) 0.0617(12) Uani 0.5 1 d D U P B 1
C29 C 0.94424(17) 0.4884(2) 0.55134(16) 0.0714(11) Uani 0.67 1 d D U P B 1
H29A H 0.9846 0.4672 0.5505 0.086 Uiso 0.67 1 calc R U P B 1
H29B H 0.9229 0.4677 0.5803 0.086 Uiso 0.67 1 calc R U P B 1
C30 C 0.9578(2) 0.5544(3) 0.5704(3) 0.081(2) Uani 0.67 1 d D U P B 1
H30A H 0.9847 0.5560 0.6122 0.098 Uiso 0.67 1 calc R U P B 1
H30B H 0.9819 0.5737 0.5427 0.098 Uiso 0.67 1 calc R U P B 1
C31 C 0.87816(16) 0.57950(16) 0.62256(13) 0.0535(7) Uani 0.67 1 d D U P B 1
H31A H 0.9054 0.6018 0.6566 0.064 Uiso 0.67 1 calc R U P B 1
H31B H 0.8763 0.5370 0.6345 0.064 Uiso 0.67 1 calc R U P B 1
C32 C 0.8110(3) 0.6067(3) 0.6056(2) 0.0516(12) Uani 0.67 1 d D U P B 1
H32A H 0.7906 0.6039 0.6409 0.062 Uiso 0.67 1 calc R U P B 1
H32B H 0.8143 0.6497 0.5957 0.062 Uiso 0.67 1 calc R U P B 1
C33 C 0.74608(16) 0.52288(18) 0.57247(16) 0.0659(9) Uani 0.67 1 d D U P B 1
H33A H 0.7084 0.5312 0.5899 0.079 Uiso 0.67 1 calc R U P B 1
H33B H 0.7781 0.5010 0.6032 0.079 Uiso 0.67 1 calc R U P B 1
C34 C 0.7263(2) 0.4852(2) 0.5146(3) 0.0639(12) Uani 0.67 1 d D U P B 1
H34A H 0.7134 0.4448 0.5256 0.077 Uiso 0.67 1 calc R U P B 1
H34B H 0.6887 0.5040 0.4875 0.077 Uiso 0.67 1 calc R U P B 1
C35 C 0.8159(2) 0.43023(15) 0.5050(2) 0.0741(10) Uani 0.67 1 d D U P B 1
H35A H 0.7940 0.3917 0.4923 0.089 Uiso 0.67 1 calc R U P B 1
H35B H 0.8294 0.4309 0.5499 0.089 Uiso 0.67 1 calc R U P B 1
C36 C 0.8752(2) 0.4387(2) 0.4748(3) 0.0638(13) Uani 0.67 1 d D U P B 1
H36A H 0.9060 0.4055 0.4873 0.077 Uiso 0.67 1 calc R U P B 1
H36B H 0.8609 0.4378 0.4300 0.077 Uiso 0.67 1 calc R U P B 1
C37 C 0.7194(2) 0.6689(2) 0.4467(2) 0.0713(16) Uani 0.5 1 d D U P B 1
H37A H 0.7052 0.7105 0.4358 0.086 Uiso 0.5 1 calc R U P B 1
H37B H 0.6959 0.6541 0.4770 0.086 Uiso 0.5 1 calc R U P B 1
C38 C 0.7032(4) 0.6290(3) 0.3891(3) 0.088(2) Uani 0.5 1 d D U P B 1
H38A H 0.6563 0.6240 0.3751 0.105 Uiso 0.5 1 calc R U P B 1
H38B H 0.7203 0.6467 0.3556 0.105 Uiso 0.5 1 calc R U P B 1
C39 C 0.7305(2) 0.5374(2) 0.3558(2) 0.0454(11) Uani 0.5 1 d D U P B 1
H39A H 0.6908 0.5453 0.3248 0.054 Uiso 0.5 1 calc R U P B 1
H39B H 0.7301 0.4948 0.3682 0.054 Uiso 0.5 1 calc R U P B 1
C40 C 0.7889(3) 0.5489(4) 0.32822(18) 0.0653(18) Uani 0.5 1 d D U P B 1
H40A H 0.7884 0.5221 0.2931 0.078 Uiso 0.5 1 calc R U P B 1
H40B H 0.7895 0.5910 0.3145 0.078 Uiso 0.5 1 calc R U P B 1
C41 C 0.8983(4) 0.5638(4) 0.3645(4) 0.0613(17) Uani 0.5 1 d D U P B 1
H41A H 0.8998 0.5592 0.3212 0.074 Uiso 0.5 1 calc R U P B 1
H41B H 0.9359 0.5430 0.3893 0.074 Uiso 0.5 1 calc R U P B 1
C42 C 0.9017(5) 0.6308(3) 0.3812(4) 0.085(2) Uani 0.5 1 d D U P B 1
H42A H 0.9423 0.6485 0.3754 0.102 Uiso 0.5 1 calc R U P B 1
H42B H 0.8655 0.6529 0.3553 0.102 Uiso 0.5 1 calc R U P B 1
C43 C 0.8895(3) 0.6928(2) 0.4633(4) 0.085(2) Uani 0.5 1 d D U P B 1
H43A H 0.9161 0.7214 0.4461 0.102 Uiso 0.5 1 calc R U P B 1
H43B H 0.9029 0.6945 0.5083 0.102 Uiso 0.5 1 calc R U P B 1
C44 C 0.8173(3) 0.7101(2) 0.4427(4) 0.0846(19) Uani 0.5 1 d D U P B 1
H44A H 0.8098 0.7516 0.4551 0.101 Uiso 0.5 1 calc R U P B 1
H44B H 0.8025 0.7066 0.3980 0.101 Uiso 0.5 1 calc R U P B 1
O1A O 0.9234(3) 0.5222(2) 0.5158(3) 0.0808(15) Uani 0.33 1 d D U P B 2
O2A O 0.8023(3) 0.4741(3) 0.4783(3) 0.076(2) Uani 0.33 1 d D U P B 2
O3A O 0.7463(3) 0.5594(3) 0.5377(2) 0.0700(15) Uani 0.33 1 d D U P B 2
O4A O 0.8659(2) 0.60607(19) 0.57610(19) 0.0563(10) Uani 0.33 1 d D U P B 2
O5A O 0.9095(3) 0.6168(2) 0.4434(3) 0.0841(17) Uani 0.5 1 d D U P B 2
O6A O 0.8098(3) 0.6740(2) 0.4803(3) 0.110(2) Uani 0.5 1 d D U P B 2
O7A O 0.7319(3) 0.5889(3) 0.4130(3) 0.100(2) Uani 0.5 1 d D U P B 2
O8A O 0.8289(3) 0.5382(5) 0.3712(4) 0.098(2) Uani 0.5 1 d D U P B 2
C29A C 0.8564(5) 0.4341(3) 0.4802(5) 0.069(3) Uani 0.33 1 d D U P B 2
H29C H 0.8677 0.4321 0.4399 0.083 Uiso 0.33 1 calc R U P B 2
H29D H 0.8463 0.3932 0.4923 0.083 Uiso 0.33 1 calc R U P B 2
C30A C 0.9123(4) 0.4621(3) 0.5287(4) 0.085(2) Uani 0.33 1 d D U P B 2
H30C H 0.9019 0.4595 0.5693 0.102 Uiso 0.33 1 calc R U P B 2
H30D H 0.9519 0.4387 0.5299 0.102 Uiso 0.33 1 calc R U P B 2
C31A C 0.9613(4) 0.5499(5) 0.5694(5) 0.080(4) Uani 0.33 1 d D U P B 2
H31C H 0.9857 0.5842 0.5581 0.096 Uiso 0.33 1 calc R U P B 2
H31D H 0.9920 0.5207 0.5928 0.096 Uiso 0.33 1 calc R U P B 2
C32A C 0.9150(3) 0.5713(4) 0.6071(3) 0.075(2) Uani 0.33 1 d D U P B 2
H32C H 0.8966 0.5359 0.6235 0.090 Uiso 0.33 1 calc R U P B 2
H32D H 0.9391 0.5946 0.6422 0.090 Uiso 0.33 1 calc R U P B 2
C33A C 0.8183(5) 0.6192(5) 0.6108(5) 0.053(3) Uani 0.33 1 d D U P B 2
H33C H 0.7969 0.6577 0.5976 0.064 Uiso 0.33 1 calc R U P B 2
H33D H 0.8384 0.6218 0.6547 0.064 Uiso 0.33 1 calc R U P B 2
C34A C 0.7693(3) 0.5672(3) 0.5989(3) 0.0660(16) Uani 0.33 1 d D U P B 2
H34C H 0.7901 0.5298 0.6168 0.079 Uiso 0.33 1 calc R U P B 2
H34D H 0.7334 0.5762 0.6187 0.079 Uiso 0.33 1 calc R U P B 2
C35A C 0.7147(4) 0.5051(4) 0.5214(5) 0.077(3) Uani 0.33 1 d D U P B 2
H35C H 0.6856 0.5084 0.4808 0.092 Uiso 0.33 1 calc R U P B 2
H35D H 0.6892 0.4938 0.5514 0.092 Uiso 0.33 1 calc R U P B 2
C36A C 0.7696(4) 0.4553(3) 0.5201(4) 0.084(2) Uani 0.33 1 d D U P B 2
H36C H 0.7988 0.4519 0.5607 0.101 Uiso 0.33 1 calc R U P B 2
H36D H 0.7500 0.4156 0.5086 0.101 Uiso 0.33 1 calc R U P B 2
C37A C 0.7442(3) 0.6862(3) 0.4541(4) 0.111(3) Uani 0.5 1 d D U P B 2
H37C H 0.7400 0.7289 0.4420 0.133 Uiso 0.5 1 calc R U P B 2
H37D H 0.7190 0.6799 0.4855 0.133 Uiso 0.5 1 calc R U P B 2
C38A C 0.7154(4) 0.6475(3) 0.3984(4) 0.102(2) Uani 0.5 1 d D U P B 2
H38C H 0.6683 0.6519 0.3879 0.122 Uiso 0.5 1 calc R U P B 2
H38D H 0.7325 0.6602 0.3629 0.122 Uiso 0.5 1 calc R U P B 2
C39A C 0.7206(3) 0.5519(4) 0.3602(3) 0.084(2) Uani 0.5 1 d D U P B 2
H39C H 0.6804 0.5646 0.3320 0.101 Uiso 0.5 1 calc R U P B 2
H39D H 0.7154 0.5098 0.3720 0.101 Uiso 0.5 1 calc R U P B 2
C40A C 0.7762(4) 0.5563(5) 0.3277(3) 0.082(2) Uani 0.5 1 d D U P B 2
H40C H 0.7692 0.5296 0.2918 0.099 Uiso 0.5 1 calc R U P B 2
H40D H 0.7816 0.5979 0.3144 0.099 Uiso 0.5 1 calc R U P B 2
C41A C 0.8893(5) 0.5528(4) 0.3592(4) 0.077(2) Uani 0.5 1 d D U P B 2
H41C H 0.8871 0.5499 0.3149 0.093 Uiso 0.5 1 calc R U P B 2
H41D H 0.9217 0.5237 0.3801 0.093 Uiso 0.5 1 calc R U P B 2
C42A C 0.9102(5) 0.6163(4) 0.3811(3) 0.078(2) Uani 0.5 1 d D U P B 2
H42C H 0.9536 0.6251 0.3749 0.094 Uiso 0.5 1 calc R U P B 2
H42D H 0.8800 0.6465 0.3588 0.094 Uiso 0.5 1 calc R U P B 2
C43A C 0.9155(3) 0.6761(3) 0.4676(4) 0.089(2) Uani 0.5 1 d D U P B 2
H43C H 0.9468 0.6988 0.4501 0.107 Uiso 0.5 1 calc R U P B 2
H43D H 0.9316 0.6743 0.5123 0.107 Uiso 0.5 1 calc R U P B 2
C44A C 0.8501(3) 0.7085(3) 0.4529(5) 0.092(2) Uani 0.5 1 d D U P B 2
H44C H 0.8542 0.7496 0.4697 0.110 Uiso 0.5 1 calc R U P B 2
H44D H 0.8333 0.7107 0.4083 0.110 Uiso 0.5 1 calc R U P B 2
C91 C 0.7175(2) 0.8612(4) 0.4771(3) 0.0541(16) Uani 0.5 1 d G U P C 3
H91 H 0.6831 0.8477 0.4940 0.065 Uiso 0.5 1 calc R U P C 3
C90 C 0.7800(3) 0.8573(4) 0.5109(2) 0.0570(17) Uani 0.5 1 d G U P C 3
H90 H 0.7883 0.8411 0.5509 0.068 Uiso 0.5 1 calc R U P C 3
C89 C 0.83046(18) 0.8770(3) 0.4862(3) 0.0593(18) Uani 0.5 1 d G U P C 3
H89 H 0.8732 0.8744 0.5093 0.071 Uiso 0.5 1 calc R U P C 3
C88 C 0.8184(2) 0.9007(3) 0.4277(3) 0.0596(17) Uani 0.5 1 d G U P C 3
H88 H 0.8528 0.9142 0.4109 0.072 Uiso 0.5 1 calc R U P C 3
C87 C 0.7558(3) 0.9046(2) 0.39394(18) 0.0630(16) Uani 0.5 1 d G U P C 3
H87 H 0.7476 0.9208 0.3540 0.076 Uiso 0.5 1 calc R U P C 3
C92 C 0.70542(17) 0.8849(3) 0.4186(2) 0.0580(15) Uani 0.5 1 d G U P C 3
H92 H 0.6627 0.8876 0.3955 0.070 Uiso 0.5 1 calc R U P C 3
C91A C 0.7623(3) 0.8589(4) 0.5102(2) 0.0562(17) Uani 0.5 1 d G U P D 4
H91A H 0.7538 0.8428 0.5467 0.067 Uiso 0.5 1 calc R U P D 4
C90A C 0.8247(2) 0.8731(3) 0.50693(18) 0.0507(15) Uani 0.5 1 d G U P D 4
H90A H 0.8588 0.8668 0.5412 0.061 Uiso 0.5 1 calc R U P D 4
C89A C 0.83704(19) 0.8966(2) 0.4535(2) 0.0514(14) Uani 0.5 1 d G U P D 4
H89A H 0.8797 0.9063 0.4513 0.062 Uiso 0.5 1 calc R U P D 4
C88A C 0.7871(3) 0.9059(2) 0.40340(17) 0.0684(18) Uani 0.5 1 d G U P D 4
H88A H 0.7955 0.9219 0.3669 0.082 Uiso 0.5 1 calc R U P D 4
C87A C 0.7247(2) 0.8916(3) 0.4067(2) 0.073(2) Uani 0.5 1 d G U P D 4
H87A H 0.6905 0.8980 0.3724 0.087 Uiso 0.5 1 calc R U P D 4
C92A C 0.71232(19) 0.8681(4) 0.4601(3) 0.0598(17) Uani 0.5 1 d G U P D 4
H92A H 0.6697 0.8584 0.4623 0.072 Uiso 0.5 1 calc R U P D 4


_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
Cl1 Be1 1.982(2) . ?
Si1 N1 1.7214(13) . ?
Si1 C1 1.875(2) . ?
Si1 C3 1.888(3) . ?
Si1 C4 1.864(2) . ?
Si2 N2 1.7284(13) . ?
Si2 C01T 1.8805(19) . ?
Si2 C2 1.8717(18) . ?
Si2 C026 1.8795(19) . ?
N1 C5 1.4275(19) . ?
N1 Be1 1.610(2) . ?
N2 C17 1.433(2) . ?
N2 Be1 1.612(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.536(3) . ?
C01T H01A 0.9800 . ?
C01T H01B 0.9800 . ?
C01T H01C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.416(2) . ?
C5 C10 1.409(2) . ?
C6 C7 1.395(2) . ?
C6 C11 1.517(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.376(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(2) . ?
C10 C14 1.519(3) . ?
C11 H11 1.0000 . ?
C11 C12 1.531(3) . ?
C11 C13 1.531(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.520(3) . ?
C14 C16 1.523(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.410(2) . ?
C17 C22 1.410(2) . ?
C18 C19 1.398(2) . ?
C18 C23 1.518(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.373(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(3) . ?
C22 C26 1.519(3) . ?
C23 H23 1.0000 . ?
C23 C24 1.528(3) . ?
C23 C25 1.539(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C026 H02A 0.9800 . ?
C026 H02B 0.9800 . ?
C026 H02C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.518(3) . ?
C26 C28 1.525(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
Cl2 Be2 1.9802(18) . ?
Si3 N3 1.7204(12) . ?
Si3 C45 1.8788(16) . ?
Si3 C47 1.8724(16) . ?
Si3 C48 1.8824(16) . ?
Si4 N4 1.7246(12) . ?
Si4 C46 1.8797(15) . ?
Si4 C61 1.8829(17) . ?
Si4 C62 1.8737(16) . ?
N3 C49 1.4303(17) . ?
N3 Be2 1.607(2) . ?
N4 C63 1.4291(17) . ?
N4 Be2 1.609(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.543(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.411(2) . ?
C49 C54 1.411(2) . ?
C50 C51 1.402(3) . ?
C50 C55 1.516(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.373(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.376(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.397(2) . ?
C54 C58 1.522(2) . ?
C55 H55 1.0000 . ?
C55 C56 1.514(3) . ?
C55 C57 1.516(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 1.0000 . ?
C58 C59 1.525(2) . ?
C58 C60 1.528(2) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.413(2) . ?
C63 C68 1.412(2) . ?
C64 C65 1.402(2) . ?
C64 C69 1.517(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.375(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.383(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.395(2) . ?
C68 C72 1.513(2) . ?
C69 H69 1.0000 . ?
C69 C70 1.533(3) . ?
C69 C71 1.528(3) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72 1.0000 . ?
C72 C73 1.532(3) . ?
C72 C74 1.523(3) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
O13 C83 1.4368(18) . ?
O13 C84 1.4419(18) . ?
O13 Li2 1.936(3) . ?
O14 C85 1.4271(18) . ?
O14 C86 1.4207(18) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C86 1.503(2) 3_665 ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.497(2) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C83 1.503(2) 3_665 ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
Li2 O9 2.046(3) . ?
Li2 O10 2.051(3) . ?
Li2 O11 2.177(3) . ?
Li2 O12 2.073(3) . ?
Li2 O9A 2.080(5) . ?
Li2 O10A 2.095(5) . ?
Li2 O11A 2.141(6) . ?
Li2 O12A 2.053(5) . ?
O9 C76 1.429(3) . ?
O9 C77 1.403(5) . ?
O10 C75 1.447(4) . ?
O10 C82 1.418(3) . ?
O11 C80 1.426(3) . ?
O11 C81 1.413(4) . ?
O12 C78 1.428(3) . ?
O12 C79 1.398(4) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.502(5) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.532(5) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.539(4) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.518(4) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
O9A C76A 1.389(8) . ?
O9A C77A 1.411(7) . ?
O10A C75A 1.443(7) . ?
O10A C82A 1.397(8) . ?
O11A C80A 1.400(8) . ?
O11A C81A 1.429(7) . ?
O12A C78A 1.403(8) . ?
O12A C79A 1.430(7) . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C75A C76A 1.522(9) . ?
C76A H76C 0.9900 . ?
C76A H76D 0.9900 . ?
C77A H77C 0.9900 . ?
C77A H77D 0.9900 . ?
C77A C78A 1.537(9) . ?
C78A H78C 0.9900 . ?
C78A H78D 0.9900 . ?
C79A H79C 0.9900 . ?
C79A H79D 0.9900 . ?
C79A C80A 1.534(9) . ?
C80A H80C 0.9900 . ?
C80A H80D 0.9900 . ?
C81A H81C 0.9900 . ?
C81A H81D 0.9900 . ?
C81A C82A 1.531(9) . ?
C82A H82C 0.9900 . ?
C82A H82D 0.9900 . ?
Li1 O1 2.306(4) . ?
Li1 O3 2.371(5) . ?
Li1 O4 2.323(4) . ?
Li1 O5 2.314(6) . ?
Li1 O6 2.331(5) . ?
Li1 O7 2.306(5) . ?
Li1 O1A 2.318(5) . ?
Li1 O2A 2.251(7) . ?
Li1 O4A 2.301(5) . ?
Li1 O5A 2.300(5) . ?
Li1 O6A 2.312(6) . ?
Li1 O7A 2.282(6) . ?
O1 C30 1.360(6) . ?
O1 C31 1.432(4) . ?
O2 C29 1.433(4) . ?
O2 C36 1.304(6) . ?
O3 C34 1.375(6) . ?
O3 C35 1.427(5) . ?
O4 C32 1.376(6) . ?
O4 C33 1.439(4) . ?
O5 C42 1.402(4) . ?
O5 C43 1.425(4) . ?
O6 C37 1.415(4) . ?
O6 C44 1.399(4) . ?
O7 C38 1.381(4) . ?
O7 C39 1.424(4) . ?
O8 C40 1.383(4) . ?
O8 C41 1.424(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.543(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.531(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.531(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.578(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.550(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.533(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.539(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.563(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O1A C30A 1.403(8) . ?
O1A C31A 1.439(8) . ?
O2A C29A 1.456(8) . ?
O2A C36A 1.357(8) . ?
O3A C34A 1.368(7) . ?
O3A C35A 1.398(8) . ?
O4A C32A 1.368(7) . ?
O4A C33A 1.444(8) . ?
O5A C42A 1.406(4) . ?
O5A C43A 1.426(4) . ?
O6A C37A 1.424(4) . ?
O6A C44A 1.397(4) . ?
O7A C38A 1.376(4) . ?
O7A C39A 1.425(4) . ?
O8A C40A 1.382(4) . ?
O8A C41A 1.417(4) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C29A C30A 1.563(9) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32A 1.518(9) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C33A C34A 1.546(9) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C35A C36A 1.622(9) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A C38A 1.537(4) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C39A C40A 1.531(4) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C41A C42A 1.534(4) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C43A C44A 1.545(4) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C91 H91 0.9500 . ?
C91 C90 1.3900 . ?
C91 C92 1.3900 . ?
C90 H90 0.9500 . ?
C90 C89 1.3900 . ?
C89 H89 0.9500 . ?
C89 C88 1.3900 . ?
C88 H88 0.9500 . ?
C88 C87 1.3900 . ?
C87 H87 0.9500 . ?
C87 C92 1.3900 . ?
C92 H92 0.9500 . ?
C91A H91A 0.9500 . ?
C91A C90A 1.3900 . ?
C91A C92A 1.3900 . ?
C90A H90A 0.9500 . ?
C90A C89A 1.3900 . ?
C89A H89A 0.9500 . ?
C89A C88A 1.3900 . ?
C88A H88A 0.9500 . ?
C88A C87A 1.3900 . ?
C87A H87A 0.9500 . ?
C87A C92A 1.3900 . ?
C92A H92A 0.9500 . ?

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
N1 Si1 C1 115.03(8) . . ?
N1 Si1 C3 110.83(10) . . ?
N1 Si1 C4 111.01(10) . . ?
C1 Si1 C3 105.80(10) . . ?
C4 Si1 C1 104.58(11) . . ?
C4 Si1 C3 109.23(14) . . ?
N2 Si2 C01T 114.35(8) . . ?
N2 Si2 C2 113.47(7) . . ?
N2 Si2 C026 110.86(8) . . ?
C2 Si2 C01T 105.01(9) . . ?
C2 Si2 C026 105.65(9) . . ?
C026 Si2 C01T 106.87(9) . . ?
C5 N1 Si1 117.09(10) . . ?
C5 N1 Be1 118.46(12) . . ?
Be1 N1 Si1 124.44(10) . . ?
C17 N2 Si2 116.09(10) . . ?
C17 N2 Be1 115.09(12) . . ?
Be1 N2 Si2 128.73(11) . . ?
Si1 C1 H1A 108.1 . . ?
Si1 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
C2 C1 Si1 116.75(14) . . ?
C2 C1 H1A 108.1 . . ?
C2 C1 H1B 108.1 . . ?
Si2 C01T H01A 109.5 . . ?
Si2 C01T H01B 109.5 . . ?
Si2 C01T H01C 109.5 . . ?
H01A C01T H01B 109.5 . . ?
H01A C01T H01C 109.5 . . ?
H01B C01T H01C 109.5 . . ?
Si2 C2 H2A 108.3 . . ?
Si2 C2 H2B 108.3 . . ?
C1 C2 Si2 116.11(12) . . ?
C1 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N1 121.84(14) . . ?
C10 C5 N1 119.71(14) . . ?
C10 C5 C6 118.45(14) . . ?
C5 C6 C11 121.90(14) . . ?
C7 C6 C5 119.52(16) . . ?
C7 C6 C11 118.49(15) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.50(17) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 118.96(16) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.83(17) . . ?
C10 C9 H9 119.1 . . ?
C5 C10 C14 121.01(15) . . ?
C9 C10 C5 119.40(16) . . ?
C9 C10 C14 119.59(16) . . ?
C6 C11 H11 107.7 . . ?
C6 C11 C12 110.44(15) . . ?
C6 C11 C13 113.40(17) . . ?
C12 C11 H11 107.7 . . ?
C12 C11 C13 109.64(17) . . ?
C13 C11 H11 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 107.4 . . ?
C10 C14 C15 111.60(17) . . ?
C10 C14 C16 111.93(16) . . ?
C15 C14 H14 107.4 . . ?
C15 C14 C16 110.97(17) . . ?
C16 C14 H14 107.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N2 121.12(14) . . ?
C22 C17 N2 119.72(14) . . ?
C22 C17 C18 119.15(15) . . ?
C17 C18 C23 121.94(15) . . ?
C19 C18 C17 119.41(16) . . ?
C19 C18 C23 118.65(16) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.16(19) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.63(18) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.40(17) . . ?
C22 C21 H21 119.3 . . ?
C17 C22 C26 120.36(16) . . ?
C21 C22 C17 119.23(17) . . ?
C21 C22 C26 120.40(16) . . ?
C18 C23 H23 107.7 . . ?
C18 C23 C24 111.31(18) . . ?
C18 C23 C25 111.46(18) . . ?
C24 C23 H23 107.7 . . ?
C24 C23 C25 110.9(2) . . ?
C25 C23 H23 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C026 H02A 109.5 . . ?
Si2 C026 H02B 109.5 . . ?
Si2 C026 H02C 109.5 . . ?
H02A C026 H02B 109.5 . . ?
H02A C026 H02C 109.5 . . ?
H02B C026 H02C 109.5 . . ?
C22 C26 H26 107.3 . . ?
C22 C26 C28 113.3(2) . . ?
C27 C26 C22 111.29(17) . . ?
C27 C26 H26 107.3 . . ?
C27 C26 C28 110.0(2) . . ?
C28 C26 H26 107.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 Be1 Cl1 115.20(12) . . ?
N1 Be1 N2 127.70(14) . . ?
N2 Be1 Cl1 117.10(12) . . ?
N3 Si3 C45 112.71(6) . . ?
N3 Si3 C47 110.38(7) . . ?
N3 Si3 C48 113.24(7) . . ?
C45 Si3 C48 105.55(7) . . ?
C47 Si3 C45 106.65(7) . . ?
C47 Si3 C48 107.93(8) . . ?
N4 Si4 C46 113.31(6) . . ?
N4 Si4 C61 114.35(7) . . ?
N4 Si4 C62 109.65(7) . . ?
C46 Si4 C61 104.63(8) . . ?
C62 Si4 C46 105.84(7) . . ?
C62 Si4 C61 108.58(8) . . ?
C49 N3 Si3 118.65(9) . . ?
C49 N3 Be2 114.62(11) . . ?
Be2 N3 Si3 126.72(9) . . ?
C63 N4 Si4 118.19(9) . . ?
C63 N4 Be2 114.49(11) . . ?
Be2 N4 Si4 127.20(9) . . ?
Si3 C45 H45A 108.3 . . ?
Si3 C45 H45B 108.3 . . ?
H45A C45 H45B 107.4 . . ?
C46 C45 Si3 115.98(11) . . ?
C46 C45 H45A 108.3 . . ?
C46 C45 H45B 108.3 . . ?
Si4 C46 H46A 108.2 . . ?
Si4 C46 H46B 108.2 . . ?
C45 C46 Si4 116.26(11) . . ?
C45 C46 H46A 108.2 . . ?
C45 C46 H46B 108.2 . . ?
H46A C46 H46B 107.4 . . ?
Si3 C47 H47A 109.5 . . ?
Si3 C47 H47B 109.5 . . ?
Si3 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si3 C48 H48A 109.5 . . ?
Si3 C48 H48B 109.5 . . ?
Si3 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 N3 119.40(14) . . ?
C54 C49 N3 121.18(13) . . ?
C54 C49 C50 119.35(14) . . ?
C49 C50 C55 120.92(15) . . ?
C51 C50 C49 118.87(18) . . ?
C51 C50 C55 120.19(17) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 C50 121.65(18) . . ?
C52 C51 H51 119.2 . . ?
C51 C52 H52 120.3 . . ?
C51 C52 C53 119.41(16) . . ?
C53 C52 H52 120.3 . . ?
C52 C53 H53 119.3 . . ?
C52 C53 C54 121.49(18) . . ?
C54 C53 H53 119.3 . . ?
C49 C54 C58 121.75(13) . . ?
C53 C54 C49 119.19(16) . . ?
C53 C54 C58 118.99(16) . . ?
C50 C55 H55 107.0 . . ?
C56 C55 C50 112.58(19) . . ?
C56 C55 H55 107.0 . . ?
C56 C55 C57 110.4(2) . . ?
C57 C55 C50 112.4(2) . . ?
C57 C55 H55 107.0 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 H58 107.5 . . ?
C54 C58 C59 112.79(16) . . ?
C54 C58 C60 111.95(13) . . ?
C59 C58 H58 107.5 . . ?
C59 C58 C60 109.37(15) . . ?
C60 C58 H58 107.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si4 C61 H61A 109.5 . . ?
Si4 C61 H61B 109.5 . . ?
Si4 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si4 C62 H62A 109.5 . . ?
Si4 C62 H62B 109.5 . . ?
Si4 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 N4 121.55(13) . . ?
C68 C63 N4 119.70(12) . . ?
C68 C63 C64 118.74(13) . . ?
C63 C64 C69 121.39(14) . . ?
C65 C64 C63 119.19(15) . . ?
C65 C64 C69 119.40(14) . . ?
C64 C65 H65 119.1 . . ?
C66 C65 C64 121.81(15) . . ?
C66 C65 H65 119.1 . . ?
C65 C66 H66 120.5 . . ?
C65 C66 C67 119.07(15) . . ?
C67 C66 H66 120.5 . . ?
C66 C67 H67 119.4 . . ?
C66 C67 C68 121.23(16) . . ?
C68 C67 H67 119.4 . . ?
C63 C68 C72 120.94(13) . . ?
C67 C68 C63 119.87(14) . . ?
C67 C68 C72 119.19(14) . . ?
C64 C69 H69 107.6 . . ?
C64 C69 C70 111.70(18) . . ?
C64 C69 C71 111.76(14) . . ?
C70 C69 H69 107.6 . . ?
C71 C69 H69 107.6 . . ?
C71 C69 C70 110.37(15) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C68 C72 H72 107.5 . . ?
C68 C72 C73 111.92(16) . . ?
C68 C72 C74 111.56(14) . . ?
C73 C72 H72 107.5 . . ?
C74 C72 H72 107.5 . . ?
C74 C72 C73 110.71(15) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N3 Be2 Cl2 115.06(10) . . ?
N3 Be2 N4 128.33(12) . . ?
N4 Be2 Cl2 116.61(10) . . ?
C83 O13 C84 114.11(11) . . ?
C83 O13 Li2 117.85(12) . . ?
C84 O13 Li2 127.80(12) . . ?
C86 O14 C85 112.46(11) . . ?
O13 C83 H83A 109.4 . . ?
O13 C83 H83B 109.4 . . ?
O13 C83 C86 111.08(12) . 3_665 ?
H83A C83 H83B 108.0 . . ?
C86 C83 H83A 109.4 3_665 . ?
C86 C83 H83B 109.4 3_665 . ?
O13 C84 H84A 110.0 . . ?
O13 C84 H84B 110.0 . . ?
O13 C84 C85 108.61(12) . . ?
H84A C84 H84B 108.3 . . ?
C85 C84 H84A 110.0 . . ?
C85 C84 H84B 110.0 . . ?
O14 C85 C84 111.68(12) . . ?
O14 C85 H85A 109.3 . . ?
O14 C85 H85B 109.3 . . ?
C84 C85 H85A 109.3 . . ?
C84 C85 H85B 109.3 . . ?
H85A C85 H85B 107.9 . . ?
O14 C86 C83 110.27(13) . 3_665 ?
O14 C86 H86A 109.6 . . ?
O14 C86 H86B 109.6 . . ?
C83 C86 H86A 109.6 3_665 . ?
C83 C86 H86B 109.6 3_665 . ?
H86A C86 H86B 108.1 . . ?
O13 Li2 O9 116.49(14) . . ?
O13 Li2 O10 104.95(13) . . ?
O13 Li2 O11 110.10(13) . . ?
O13 Li2 O12 125.23(14) . . ?
O13 Li2 O9A 112.89(19) . . ?
O13 Li2 O10A 105.7(2) . . ?
O13 Li2 O11A 117.57(19) . . ?
O13 Li2 O12A 125.68(19) . . ?
O9 Li2 O10 81.91(13) . . ?
O9 Li2 O11 132.85(14) . . ?
O9 Li2 O12 81.05(12) . . ?
O10 Li2 O11 79.69(12) . . ?
O10 Li2 O12 129.46(14) . . ?
O12 Li2 O11 78.09(11) . . ?
O9A Li2 O10A 78.3(2) . . ?
O9A Li2 O11A 128.5(2) . . ?
O10A Li2 O11A 79.1(2) . . ?
O12A Li2 O9A 79.7(2) . . ?
O12A Li2 O10A 128.5(2) . . ?
O12A Li2 O11A 79.5(2) . . ?
C76 O9 Li2 109.44(17) . . ?
C77 O9 Li2 109.8(2) . . ?
C77 O9 C76 115.0(3) . . ?
C75 O10 Li2 109.9(2) . . ?
C82 O10 Li2 112.97(16) . . ?
C82 O10 C75 112.8(2) . . ?
C80 O11 Li2 108.43(14) . . ?
C81 O11 Li2 107.52(18) . . ?
C81 O11 C80 113.2(2) . . ?
C78 O12 Li2 111.19(16) . . ?
C79 O12 Li2 113.56(18) . . ?
C79 O12 C78 114.9(2) . . ?
O10 C75 H75A 109.8 . . ?
O10 C75 H75B 109.8 . . ?
O10 C75 C76 109.5(3) . . ?
H75A C75 H75B 108.2 . . ?
C76 C75 H75A 109.8 . . ?
C76 C75 H75B 109.8 . . ?
O9 C76 C75 107.4(2) . . ?
O9 C76 H76A 110.2 . . ?
O9 C76 H76B 110.2 . . ?
C75 C76 H76A 110.2 . . ?
C75 C76 H76B 110.2 . . ?
H76A C76 H76B 108.5 . . ?
O9 C77 H77A 109.6 . . ?
O9 C77 H77B 109.6 . . ?
O9 C77 C78 110.2(3) . . ?
H77A C77 H77B 108.1 . . ?
C78 C77 H77A 109.6 . . ?
C78 C77 H77B 109.6 . . ?
O12 C78 C77 105.5(2) . . ?
O12 C78 H78A 110.6 . . ?
O12 C78 H78B 110.6 . . ?
C77 C78 H78A 110.6 . . ?
C77 C78 H78B 110.6 . . ?
H78A C78 H78B 108.8 . . ?
O12 C79 H79A 109.8 . . ?
O12 C79 H79B 109.8 . . ?
O12 C79 C80 109.2(2) . . ?
H79A C79 H79B 108.3 . . ?
C80 C79 H79A 109.8 . . ?
C80 C79 H79B 109.8 . . ?
O11 C80 C79 105.0(2) . . ?
O11 C80 H80A 110.7 . . ?
O11 C80 H80B 110.7 . . ?
C79 C80 H80A 110.7 . . ?
C79 C80 H80B 110.7 . . ?
H80A C80 H80B 108.8 . . ?
O11 C81 H81A 109.4 . . ?
O11 C81 H81B 109.4 . . ?
O11 C81 C82 111.3(3) . . ?
H81A C81 H81B 108.0 . . ?
C82 C81 H81A 109.4 . . ?
C82 C81 H81B 109.4 . . ?
O10 C82 C81 106.8(2) . . ?
O10 C82 H82A 110.4 . . ?
O10 C82 H82B 110.4 . . ?
C81 C82 H82A 110.4 . . ?
C81 C82 H82B 110.4 . . ?
H82A C82 H82B 108.6 . . ?
C76A O9A Li2 113.1(4) . . ?
C76A O9A C77A 115.4(6) . . ?
C77A O9A Li2 111.8(4) . . ?
C75A O10A Li2 110.7(4) . . ?
C82A O10A Li2 112.5(4) . . ?
C82A O10A C75A 113.8(6) . . ?
C80A O11A Li2 111.6(4) . . ?
C80A O11A C81A 114.5(7) . . ?
C81A O11A Li2 109.4(4) . . ?
C78A O12A Li2 113.0(5) . . ?
C78A O12A C79A 114.3(6) . . ?
C79A O12A Li2 111.0(4) . . ?
O10A C75A H75C 110.8 . . ?
O10A C75A H75D 110.8 . . ?
O10A C75A C76A 104.7(6) . . ?
H75C C75A H75D 108.9 . . ?
C76A C75A H75C 110.8 . . ?
C76A C75A H75D 110.8 . . ?
O9A C76A C75A 108.8(6) . . ?
O9A C76A H76C 109.9 . . ?
O9A C76A H76D 109.9 . . ?
C75A C76A H76C 109.9 . . ?
C75A C76A H76D 109.9 . . ?
H76C C76A H76D 108.3 . . ?
O9A C77A H77C 109.8 . . ?
O9A C77A H77D 109.8 . . ?
O9A C77A C78A 109.3(6) . . ?
H77C C77A H77D 108.3 . . ?
C78A C77A H77C 109.8 . . ?
C78A C77A H77D 109.8 . . ?
O12A C78A C77A 107.1(6) . . ?
O12A C78A H78C 110.3 . . ?
O12A C78A H78D 110.3 . . ?
C77A C78A H78C 110.3 . . ?
C77A C78A H78D 110.3 . . ?
H78C C78A H78D 108.6 . . ?
O12A C79A H79C 110.0 . . ?
O12A C79A H79D 110.0 . . ?
O12A C79A C80A 108.3(6) . . ?
H79C C79A H79D 108.4 . . ?
C80A C79A H79C 110.0 . . ?
C80A C79A H79D 110.0 . . ?
O11A C80A C79A 108.4(6) . . ?
O11A C80A H80C 110.0 . . ?
O11A C80A H80D 110.0 . . ?
C79A C80A H80C 110.0 . . ?
C79A C80A H80D 110.0 . . ?
H80C C80A H80D 108.4 . . ?
O11A C81A H81C 109.9 . . ?
O11A C81A H81D 109.9 . . ?
O11A C81A C82A 109.1(6) . . ?
H81C C81A H81D 108.3 . . ?
C82A C81A H81C 109.9 . . ?
C82A C81A H81D 109.9 . . ?
O10A C82A C81A 107.4(6) . . ?
O10A C82A H82C 110.2 . . ?
O10A C82A H82D 110.2 . . ?
C81A C82A H82C 110.2 . . ?
C81A C82A H82D 110.2 . . ?
H82C C82A H82D 108.5 . . ?
O1 Li1 O3 108.24(17) . . ?
O1 Li1 O4 72.26(12) . . ?
O1 Li1 O5 81.7(2) . . ?
O1 Li1 O6 96.80(19) . . ?
O4 Li1 O3 71.73(14) . . ?
O4 Li1 O6 74.66(17) . . ?
O5 Li1 O3 153.1(2) . . ?
O5 Li1 O4 134.8(2) . . ?
O5 Li1 O6 72.5(2) . . ?
O6 Li1 O3 128.70(19) . . ?
O7 Li1 O1 160.9(2) . . ?
O7 Li1 O3 72.32(19) . . ?
O7 Li1 O4 90.39(19) . . ?
O7 Li1 O5 106.5(3) . . ?
O7 Li1 O6 70.30(18) . . ?
O2A Li1 O1A 74.4(2) . . ?
O2A Li1 O4A 111.0(2) . . ?
O2A Li1 O5A 128.6(3) . . ?
O2A Li1 O6A 156.1(3) . . ?
O2A Li1 O7A 88.6(3) . . ?
O4A Li1 O1A 73.26(19) . . ?
O4A Li1 O6A 71.5(2) . . ?
O5A Li1 O1A 69.9(2) . . ?
O5A Li1 O4A 92.7(2) . . ?
O5A Li1 O6A 73.7(2) . . ?
O6A Li1 O1A 127.1(3) . . ?
O7A Li1 O1A 155.8(3) . . ?
O7A Li1 O4A 130.0(2) . . ?
O7A Li1 O5A 110.5(3) . . ?
O7A Li1 O6A 73.6(2) . . ?
C30 O1 Li1 113.5(3) . . ?
C30 O1 C31 114.1(4) . . ?
C31 O1 Li1 115.3(2) . . ?
C29 O2 Li1 112.7(2) . . ?
C36 O2 Li1 112.0(2) . . ?
C36 O2 C29 113.9(4) . . ?
C34 O3 Li1 111.6(3) . . ?
C34 O3 C35 112.2(4) . . ?
C35 O3 Li1 114.8(2) . . ?
C32 O4 Li1 109.1(2) . . ?
C32 O4 C33 113.3(3) . . ?
C33 O4 Li1 115.7(2) . . ?
C42 O5 Li1 119.8(4) . . ?
C42 O5 C43 114.0(5) . . ?
C43 O5 Li1 107.2(3) . . ?
C37 O6 Li1 111.5(3) . . ?
C44 O6 Li1 114.8(4) . . ?
C44 O6 C37 110.2(4) . . ?
C38 O7 Li1 120.4(4) . . ?
C38 O7 C39 110.1(4) . . ?
C39 O7 Li1 114.3(3) . . ?
C40 O8 Li1 113.7(4) . . ?
C40 O8 C41 112.2(7) . . ?
C41 O8 Li1 107.1(4) . . ?
O2 C29 H29A 110.5 . . ?
O2 C29 H29B 110.5 . . ?
O2 C29 C30 106.3(4) . . ?
H29A C29 H29B 108.7 . . ?
C30 C29 H29A 110.5 . . ?
C30 C29 H29B 110.5 . . ?
O1 C30 C29 110.9(4) . . ?
O1 C30 H30A 109.5 . . ?
O1 C30 H30B 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.0 . . ?
O1 C31 H31A 110.9 . . ?
O1 C31 H31B 110.9 . . ?
O1 C31 C32 104.5(3) . . ?
H31A C31 H31B 108.9 . . ?
C32 C31 H31A 110.9 . . ?
C32 C31 H31B 110.9 . . ?
O4 C32 C31 112.0(3) . . ?
O4 C32 H32A 109.2 . . ?
O4 C32 H32B 109.2 . . ?
C31 C32 H32A 109.2 . . ?
C31 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
O4 C33 H33A 110.1 . . ?
O4 C33 H33B 110.1 . . ?
O4 C33 C34 108.0(3) . . ?
H33A C33 H33B 108.4 . . ?
C34 C33 H33A 110.1 . . ?
C34 C33 H33B 110.1 . . ?
O3 C34 C33 112.6(4) . . ?
O3 C34 H34A 109.1 . . ?
O3 C34 H34B 109.1 . . ?
C33 C34 H34A 109.1 . . ?
C33 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
O3 C35 H35A 110.7 . . ?
O3 C35 H35B 110.7 . . ?
O3 C35 C36 105.1(3) . . ?
H35A C35 H35B 108.8 . . ?
C36 C35 H35A 110.7 . . ?
C36 C35 H35B 110.7 . . ?
O2 C36 C35 109.9(4) . . ?
O2 C36 H36A 109.7 . . ?
O2 C36 H36B 109.7 . . ?
C35 C36 H36A 109.7 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
O6 C37 H37A 109.4 . . ?
O6 C37 H37B 109.4 . . ?
O6 C37 C38 111.4(4) . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
O7 C38 C37 104.5(3) . . ?
O7 C38 H38A 110.8 . . ?
O7 C38 H38B 110.8 . . ?
C37 C38 H38A 110.8 . . ?
C37 C38 H38B 110.8 . . ?
H38A C38 H38B 108.9 . . ?
O7 C39 H39A 109.5 . . ?
O7 C39 H39B 109.5 . . ?
O7 C39 C40 110.6(3) . . ?
H39A C39 H39B 108.1 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
O8 C40 C39 104.9(3) . . ?
O8 C40 H40A 110.8 . . ?
O8 C40 H40B 110.8 . . ?
C39 C40 H40A 110.8 . . ?
C39 C40 H40B 110.8 . . ?
H40A C40 H40B 108.8 . . ?
O8 C41 H41A 109.3 . . ?
O8 C41 H41B 109.3 . . ?
O8 C41 C42 111.4(4) . . ?
H41A C41 H41B 108.0 . . ?
C42 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
O5 C42 C41 106.0(4) . . ?
O5 C42 H42A 110.5 . . ?
O5 C42 H42B 110.5 . . ?
C41 C42 H42A 110.5 . . ?
C41 C42 H42B 110.5 . . ?
H42A C42 H42B 108.7 . . ?
O5 C43 H43A 110.0 . . ?
O5 C43 H43B 110.0 . . ?
O5 C43 C44 108.7(4) . . ?
H43A C43 H43B 108.3 . . ?
C44 C43 H43A 110.0 . . ?
C44 C43 H43B 110.0 . . ?
O6 C44 C43 104.1(4) . . ?
O6 C44 H44A 110.9 . . ?
O6 C44 H44B 110.9 . . ?
C43 C44 H44A 110.9 . . ?
C43 C44 H44B 110.9 . . ?
H44A C44 H44B 109.0 . . ?
C30A O1A Li1 111.0(4) . . ?
C30A O1A C31A 109.2(6) . . ?
C31A O1A Li1 112.9(4) . . ?
C29A O2A Li1 113.8(4) . . ?
C36A O2A Li1 117.4(5) . . ?
C36A O2A C29A 108.5(6) . . ?
C34A O3A Li1 113.2(4) . . ?
C34A O3A C35A 115.0(6) . . ?
C35A O3A Li1 108.6(4) . . ?
C32A O4A Li1 111.9(4) . . ?
C32A O4A C33A 113.1(6) . . ?
C33A O4A Li1 116.1(4) . . ?
C42A O5A Li1 121.0(4) . . ?
C42A O5A C43A 111.7(5) . . ?
C43A O5A Li1 106.4(3) . . ?
C37A O6A Li1 109.5(4) . . ?
C44A O6A Li1 114.4(4) . . ?
C44A O6A C37A 111.1(5) . . ?
C38A O7A Li1 117.3(4) . . ?
C38A O7A C39A 111.3(5) . . ?
C39A O7A Li1 114.0(4) . . ?
C40A O8A Li1 114.3(6) . . ?
C40A O8A C41A 115.8(9) . . ?
C41A O8A Li1 108.2(5) . . ?
O2A C29A H29C 110.8 . . ?
O2A C29A H29D 110.8 . . ?
O2A C29A C30A 105.0(6) . . ?
H29C C29A H29D 108.8 . . ?
C30A C29A H29C 110.8 . . ?
C30A C29A H29D 110.8 . . ?
O1A C30A C29A 112.1(6) . . ?
O1A C30A H30C 109.2 . . ?
O1A C30A H30D 109.2 . . ?
C29A C30A H30C 109.2 . . ?
C29A C30A H30D 109.2 . . ?
H30C C30A H30D 107.9 . . ?
O1A C31A H31C 110.4 . . ?
O1A C31A H31D 110.4 . . ?
O1A C31A C32A 106.7(6) . . ?
H31C C31A H31D 108.6 . . ?
C32A C31A H31C 110.4 . . ?
C32A C31A H31D 110.4 . . ?
O4A C32A C31A 114.5(7) . . ?
O4A C32A H32C 108.6 . . ?
O4A C32A H32D 108.6 . . ?
C31A C32A H32C 108.6 . . ?
C31A C32A H32D 108.6 . . ?
H32C C32A H32D 107.6 . . ?
O4A C33A H33C 110.4 . . ?
O4A C33A H33D 110.4 . . ?
O4A C33A C34A 106.6(5) . . ?
H33C C33A H33D 108.6 . . ?
C34A C33A H33C 110.4 . . ?
C34A C33A H33D 110.4 . . ?
O3A C34A C33A 110.5(6) . . ?
O3A C34A H34C 109.5 . . ?
O3A C34A H34D 109.5 . . ?
C33A C34A H34C 109.5 . . ?
C33A C34A H34D 109.5 . . ?
H34C C34A H34D 108.1 . . ?
O3A C35A H35C 110.4 . . ?
O3A C35A H35D 110.4 . . ?
O3A C35A C36A 106.7(5) . . ?
H35C C35A H35D 108.6 . . ?
C36A C35A H35C 110.4 . . ?
C36A C35A H35D 110.4 . . ?
O2A C36A C35A 106.6(6) . . ?
O2A C36A H36C 110.4 . . ?
O2A C36A H36D 110.4 . . ?
C35A C36A H36C 110.4 . . ?
C35A C36A H36D 110.4 . . ?
H36C C36A H36D 108.6 . . ?
O6A C37A H37C 108.7 . . ?
O6A C37A H37D 108.7 . . ?
O6A C37A C38A 114.4(5) . . ?
H37C C37A H37D 107.6 . . ?
C38A C37A H37C 108.7 . . ?
C38A C37A H37D 108.7 . . ?
O7A C38A C37A 107.6(5) . . ?
O7A C38A H38C 110.2 . . ?
O7A C38A H38D 110.2 . . ?
C37A C38A H38C 110.2 . . ?
C37A C38A H38D 110.2 . . ?
H38C C38A H38D 108.5 . . ?
O7A C39A H39C 109.5 . . ?
O7A C39A H39D 109.5 . . ?
O7A C39A C40A 110.8(5) . . ?
H39C C39A H39D 108.1 . . ?
C40A C39A H39C 109.5 . . ?
C40A C39A H39D 109.5 . . ?
O8A C40A C39A 104.0(5) . . ?
O8A C40A H40C 110.9 . . ?
O8A C40A H40D 110.9 . . ?
C39A C40A H40C 110.9 . . ?
C39A C40A H40D 110.9 . . ?
H40C C40A H40D 109.0 . . ?
O8A C41A H41C 109.3 . . ?
O8A C41A H41D 109.3 . . ?
O8A C41A C42A 111.4(5) . . ?
H41C C41A H41D 108.0 . . ?
C42A C41A H41C 109.3 . . ?
C42A C41A H41D 109.3 . . ?
O5A C42A C41A 105.1(4) . . ?
O5A C42A H42C 110.7 . . ?
O5A C42A H42D 110.7 . . ?
C41A C42A H42C 110.7 . . ?
C41A C42A H42D 110.7 . . ?
H42C C42A H42D 108.8 . . ?
O5A C43A H43C 109.5 . . ?
O5A C43A H43D 109.5 . . ?
O5A C43A C44A 110.6(5) . . ?
H43C C43A H43D 108.1 . . ?
C44A C43A H43C 109.5 . . ?
C44A C43A H43D 109.5 . . ?
O6A C44A C43A 105.3(5) . . ?
O6A C44A H44C 110.7 . . ?
O6A C44A H44D 110.7 . . ?
C43A C44A H44C 110.7 . . ?
C43A C44A H44D 110.7 . . ?
H44C C44A H44D 108.8 . . ?
C90 C91 H91 120.0 . . ?
C90 C91 C92 120.0 . . ?
C92 C91 H91 120.0 . . ?
C91 C90 H90 120.0 . . ?
C91 C90 C89 120.0 . . ?
C89 C90 H90 120.0 . . ?
C90 C89 H89 120.0 . . ?
C88 C89 C90 120.0 . . ?
C88 C89 H89 120.0 . . ?
C89 C88 H88 120.0 . . ?
C87 C88 C89 120.0 . . ?
C87 C88 H88 120.0 . . ?
C88 C87 H87 120.0 . . ?
C92 C87 C88 120.0 . . ?
C92 C87 H87 120.0 . . ?
C91 C92 H92 120.0 . . ?
C87 C92 C91 120.0 . . ?
C87 C92 H92 120.0 . . ?
C90A C91A H91A 120.0 . . ?
C90A C91A C92A 120.0 . . ?
C92A C91A H91A 120.0 . . ?
C91A C90A H90A 120.0 . . ?
C89A C90A C91A 120.0 . . ?
C89A C90A H90A 120.0 . . ?
C90A C89A H89A 120.0 . . ?
C90A C89A C88A 120.0 . . ?
C88A C89A H89A 120.0 . . ?
C89A C88A H88A 120.0 . . ?
C89A C88A C87A 120.0 . . ?
C87A C88A H88A 120.0 . . ?
C88A C87A H87A 120.0 . . ?
C92A C87A C88A 120.0 . . ?
C92A C87A H87A 120.0 . . ?
C91A C92A H92A 120.0 . . ?
C87A C92A C91A 120.0 . . ?
C87A C92A H92A 120.0 . . ?

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
Si1 N1 C5 C6 76.84(17) . . . . ?
Si1 N1 C5 C10 -102.57(15) . . . . ?
Si1 N1 Be1 Cl1 -152.95(9) . . . . ?
Si1 N1 Be1 N2 27.1(2) . . . . ?
Si1 C1 C2 Si2 -73.95(17) . . . . ?
Si2 N2 C17 C18 85.83(16) . . . . ?
Si2 N2 C17 C22 -94.97(15) . . . . ?
Si2 N2 Be1 Cl1 -160.10(9) . . . . ?
Si2 N2 Be1 N1 19.8(2) . . . . ?
N1 Si1 C1 C2 69.67(16) . . . . ?
N1 C5 C6 C7 -173.32(14) . . . . ?
N1 C5 C6 C11 10.0(2) . . . . ?
N1 C5 C10 C9 173.72(15) . . . . ?
N1 C5 C10 C14 -6.5(2) . . . . ?
N2 Si2 C2 C1 66.84(16) . . . . ?
N2 C17 C18 C19 178.46(15) . . . . ?
N2 C17 C18 C23 -1.1(2) . . . . ?
N2 C17 C22 C21 -178.36(14) . . . . ?
N2 C17 C22 C26 0.8(2) . . . . ?
C1 Si1 N1 C5 124.79(13) . . . . ?
C1 Si1 N1 Be1 -54.64(16) . . . . ?
C01T Si2 N2 C17 -106.88(12) . . . . ?
C01T Si2 N2 Be1 69.54(15) . . . . ?
C01T Si2 C2 C1 -58.73(16) . . . . ?
C2 Si2 N2 C17 132.70(12) . . . . ?
C2 Si2 N2 Be1 -50.88(15) . . . . ?
C3 Si1 N1 C5 -115.27(14) . . . . ?
C3 Si1 N1 Be1 65.30(16) . . . . ?
C3 Si1 C1 C2 -53.01(17) . . . . ?
C4 Si1 N1 C5 6.30(18) . . . . ?
C4 Si1 N1 Be1 -173.13(16) . . . . ?
C4 Si1 C1 C2 -168.30(16) . . . . ?
C5 N1 Be1 Cl1 27.63(19) . . . . ?
C5 N1 Be1 N2 -152.31(16) . . . . ?
C5 C6 C7 C8 -2.0(2) . . . . ?
C5 C6 C11 C12 111.45(18) . . . . ?
C5 C6 C11 C13 -125.04(18) . . . . ?
C5 C10 C14 C15 -117.34(19) . . . . ?
C5 C10 C14 C16 117.61(19) . . . . ?
C6 C5 C10 C9 -5.7(2) . . . . ?
C6 C5 C10 C14 174.11(15) . . . . ?
C6 C7 C8 C9 -2.6(3) . . . . ?
C7 C6 C11 C12 -65.3(2) . . . . ?
C7 C6 C11 C13 58.2(2) . . . . ?
C7 C8 C9 C10 3.0(3) . . . . ?
C8 C9 C10 C5 1.2(3) . . . . ?
C8 C9 C10 C14 -178.61(17) . . . . ?
C9 C10 C14 C15 62.5(2) . . . . ?
C9 C10 C14 C16 -62.6(2) . . . . ?
C10 C5 C6 C7 6.1(2) . . . . ?
C10 C5 C6 C11 -170.60(15) . . . . ?
C11 C6 C7 C8 174.82(16) . . . . ?
C17 N2 Be1 Cl1 16.35(18) . . . . ?
C17 N2 Be1 N1 -163.71(15) . . . . ?
C17 C18 C19 C20 0.5(3) . . . . ?
C17 C18 C23 C24 119.3(2) . . . . ?
C17 C18 C23 C25 -116.3(2) . . . . ?
C17 C22 C26 C27 -100.2(2) . . . . ?
C17 C22 C26 C28 135.2(2) . . . . ?
C18 C17 C22 C21 0.9(2) . . . . ?
C18 C17 C22 C26 -179.94(15) . . . . ?
C18 C19 C20 C21 -0.3(3) . . . . ?
C19 C18 C23 C24 -60.3(2) . . . . ?
C19 C18 C23 C25 64.1(2) . . . . ?
C19 C20 C21 C22 0.4(3) . . . . ?
C20 C21 C22 C17 -0.7(3) . . . . ?
C20 C21 C22 C26 -179.88(17) . . . . ?
C21 C22 C26 C27 78.9(2) . . . . ?
C21 C22 C26 C28 -45.6(3) . . . . ?
C22 C17 C18 C19 -0.8(2) . . . . ?
C22 C17 C18 C23 179.72(16) . . . . ?
C23 C18 C19 C20 180.00(19) . . . . ?
C026 Si2 N2 C17 14.00(14) . . . . ?
C026 Si2 N2 Be1 -169.58(14) . . . . ?
C026 Si2 C2 C1 -171.50(14) . . . . ?
Be1 N1 C5 C6 -103.69(17) . . . . ?
Be1 N1 C5 C10 76.89(19) . . . . ?
Be1 N2 C17 C18 -91.09(17) . . . . ?
Be1 N2 C17 C22 88.12(17) . . . . ?
Si3 N3 C49 C50 101.06(14) . . . . ?
Si3 N3 C49 C54 -82.08(15) . . . . ?
Si3 N3 Be2 Cl2 158.89(8) . . . . ?
Si3 N3 Be2 N4 -20.7(2) . . . . ?
Si3 C45 C46 Si4 76.51(14) . . . . ?
Si4 N4 C63 C64 -81.22(14) . . . . ?
Si4 N4 C63 C68 100.31(13) . . . . ?
Si4 N4 Be2 Cl2 154.20(8) . . . . ?
Si4 N4 Be2 N3 -26.2(2) . . . . ?
N3 Si3 C45 C46 -71.23(13) . . . . ?
N3 C49 C50 C51 178.69(14) . . . . ?
N3 C49 C50 C55 0.2(2) . . . . ?
N3 C49 C54 C53 -179.31(13) . . . . ?
N3 C49 C54 C58 -2.5(2) . . . . ?
N4 Si4 C46 C45 -66.94(13) . . . . ?
N4 C63 C64 C65 -179.70(13) . . . . ?
N4 C63 C64 C69 -1.2(2) . . . . ?
N4 C63 C68 C67 177.06(13) . . . . ?
N4 C63 C68 C72 -3.2(2) . . . . ?
C45 Si3 N3 C49 -128.75(11) . . . . ?
C45 Si3 N3 Be2 52.53(13) . . . . ?
C46 Si4 N4 C63 -132.35(11) . . . . ?
C46 Si4 N4 Be2 51.91(13) . . . . ?
C47 Si3 N3 C49 -9.62(13) . . . . ?
C47 Si3 N3 Be2 171.66(12) . . . . ?
C47 Si3 C45 C46 167.49(11) . . . . ?
C48 Si3 N3 C49 111.51(11) . . . . ?
C48 Si3 N3 Be2 -67.21(13) . . . . ?
C48 Si3 C45 C46 52.86(13) . . . . ?
C49 N3 Be2 Cl2 -19.88(16) . . . . ?
C49 N3 Be2 N4 160.53(14) . . . . ?
C49 C50 C51 C52 -0.6(3) . . . . ?
C49 C50 C55 C56 119.1(2) . . . . ?
C49 C50 C55 C57 -115.3(2) . . . . ?
C49 C54 C58 C59 119.85(16) . . . . ?
C49 C54 C58 C60 -116.28(16) . . . . ?
C50 C49 C54 C53 -2.4(2) . . . . ?
C50 C49 C54 C58 174.33(14) . . . . ?
C50 C51 C52 C53 0.0(3) . . . . ?
C51 C50 C55 C56 -59.3(3) . . . . ?
C51 C50 C55 C57 66.2(3) . . . . ?
C51 C52 C53 C54 -0.7(3) . . . . ?
C52 C53 C54 C49 1.9(2) . . . . ?
C52 C53 C54 C58 -174.92(15) . . . . ?
C53 C54 C58 C59 -63.37(19) . . . . ?
C53 C54 C58 C60 60.50(19) . . . . ?
C54 C49 C50 C51 1.8(2) . . . . ?
C54 C49 C50 C55 -176.68(15) . . . . ?
C55 C50 C51 C52 177.91(17) . . . . ?
C61 Si4 N4 C63 107.85(11) . . . . ?
C61 Si4 N4 Be2 -67.89(13) . . . . ?
C61 Si4 C46 C45 58.27(13) . . . . ?
C62 Si4 N4 C63 -14.36(12) . . . . ?
C62 Si4 N4 Be2 169.90(12) . . . . ?
C62 Si4 C46 C45 172.88(12) . . . . ?
C63 N4 Be2 Cl2 -21.67(16) . . . . ?
C63 N4 Be2 N3 157.92(14) . . . . ?
C63 C64 C65 C66 2.6(2) . . . . ?
C63 C64 C69 C70 117.70(16) . . . . ?
C63 C64 C69 C71 -118.09(16) . . . . ?
C63 C68 C72 C73 -130.37(16) . . . . ?
C63 C68 C72 C74 104.95(17) . . . . ?
C64 C63 C68 C67 -1.4(2) . . . . ?
C64 C63 C68 C72 178.31(14) . . . . ?
C64 C65 C66 C67 -1.2(2) . . . . ?
C65 C64 C69 C70 -63.83(19) . . . . ?
C65 C64 C69 C71 60.4(2) . . . . ?
C65 C66 C67 C68 -1.6(2) . . . . ?
C66 C67 C68 C63 2.9(2) . . . . ?
C66 C67 C68 C72 -176.83(15) . . . . ?
C67 C68 C72 C73 49.4(2) . . . . ?
C67 C68 C72 C74 -75.29(19) . . . . ?
C68 C63 C64 C65 -1.2(2) . . . . ?
C68 C63 C64 C69 177.25(14) . . . . ?
C69 C64 C65 C66 -175.93(15) . . . . ?
Be2 N3 C49 C50 -80.07(16) . . . . ?
Be2 N3 C49 C54 96.79(15) . . . . ?
Be2 N4 C63 C64 95.05(15) . . . . ?
Be2 N4 C63 C68 -83.42(15) . . . . ?
O13 C84 C85 O14 70.96(15) . . . . ?
C83 O13 C84 C85 -170.38(12) . . . . ?
C84 O13 C83 C86 105.12(15) . . . 3_665 ?
C85 O14 C86 C83 -145.02(13) . . . 3_665 ?
C86 O14 C85 C84 86.59(15) . . . . ?
Li2 O13 C83 C86 -80.13(16) . . . 3_665 ?
Li2 O13 C84 C85 15.5(2) . . . . ?
Li2 O9 C76 C75 43.6(3) . . . . ?
Li2 O9 C77 C78 40.9(4) . . . . ?
Li2 O10 C75 C76 33.7(4) . . . . ?
Li2 O10 C82 C81 40.9(3) . . . . ?
Li2 O11 C80 C79 46.5(2) . . . . ?
Li2 O11 C81 C82 37.0(3) . . . . ?
Li2 O12 C78 C77 37.8(3) . . . . ?
Li2 O12 C79 C80 36.2(3) . . . . ?
Li2 O9A C76A C75A -37.0(11) . . . . ?
Li2 O9A C77A C78A -34.0(7) . . . . ?
Li2 O10A C75A C76A -45.0(7) . . . . ?
Li2 O10A C82A C81A -40.9(9) . . . . ?
Li2 O11A C80A C79A -32.8(10) . . . . ?
Li2 O11A C81A C82A -38.5(7) . . . . ?
Li2 O12A C78A C77A -39.5(10) . . . . ?
Li2 O12A C79A C80A -43.4(7) . . . . ?
O9 C77 C78 O12 -52.3(4) . . . . ?
O10 C75 C76 O9 -51.4(3) . . . . ?
O11 C81 C82 O10 -52.3(3) . . . . ?
O12 C79 C80 O11 -55.2(3) . . . . ?
C75 O10 C82 C81 166.3(3) . . . . ?
C76 O9 C77 C78 -83.1(3) . . . . ?
C77 O9 C76 C75 167.8(3) . . . . ?
C78 O12 C79 C80 -93.4(3) . . . . ?
C79 O12 C78 C77 168.5(3) . . . . ?
C80 O11 C81 C82 -82.7(3) . . . . ?
C81 O11 C80 C79 165.8(2) . . . . ?
C82 O10 C75 C76 -93.3(3) . . . . ?
O9A C77A C78A O12A 48.0(10) . . . . ?
O10A C75A C76A O9A 53.4(10) . . . . ?
O11A C81A C82A O10A 52.9(9) . . . . ?
O12A C79A C80A O11A 50.3(10) . . . . ?
C75A O10A C82A C81A 86.0(8) . . . . ?
C76A O9A C77A C78A -165.1(7) . . . . ?
C77A O9A C76A C75A 93.5(9) . . . . ?
C78A O12A C79A C80A -172.7(7) . . . . ?
C79A O12A C78A C77A 88.8(9) . . . . ?
C80A O11A C81A C82A -164.7(7) . . . . ?
C81A O11A C80A C79A 92.1(9) . . . . ?
C82A O10A C75A C76A -172.8(7) . . . . ?
Li1 O1 C30 C29 -49.5(5) . . . . ?
Li1 O1 C31 C32 -35.8(4) . . . . ?
Li1 O2 C29 C30 -35.9(4) . . . . ?
Li1 O2 C36 C35 -49.9(4) . . . . ?
Li1 O3 C34 C33 -43.4(5) . . . . ?
Li1 O3 C35 C36 -39.7(4) . . . . ?
Li1 O4 C32 C31 -50.3(4) . . . . ?
Li1 O4 C33 C34 -32.8(4) . . . . ?
Li1 O5 C42 C41 -40.9(8) . . . . ?
Li1 O5 C43 C44 -54.9(5) . . . . ?
Li1 O6 C37 C38 -45.6(5) . . . . ?
Li1 O6 C44 C43 -38.3(6) . . . . ?
Li1 O7 C38 C37 -33.7(8) . . . . ?
Li1 O7 C39 C40 -51.2(5) . . . . ?
Li1 O8 C40 C39 -38.6(6) . . . . ?
Li1 O8 C41 C42 -45.7(7) . . . . ?
Li1 O1A C30A C29A 38.6(8) . . . . ?
Li1 O1A C31A C32A 38.3(10) . . . . ?
Li1 O2A C29A C30A 43.4(8) . . . . ?
Li1 O2A C36A C35A 43.3(8) . . . . ?
Li1 O3A C34A C33A 39.0(7) . . . . ?
Li1 O3A C35A C36A 45.9(7) . . . . ?
Li1 O4A C32A C31A 39.0(8) . . . . ?
Li1 O4A C33A C34A 43.5(9) . . . . ?
Li1 O5A C42A C41A -42.0(8) . . . . ?
Li1 O5A C43A C44A -52.8(6) . . . . ?
Li1 O6A C37A C38A -39.0(7) . . . . ?
Li1 O6A C44A C43A -35.6(8) . . . . ?
Li1 O7A C38A C37A -32.2(9) . . . . ?
Li1 O7A C39A C40A -53.3(7) . . . . ?
Li1 O8A C40A C39A -37.0(9) . . . . ?
Li1 O8A C41A C42A -44.4(8) . . . . ?
O1 C31 C32 O4 57.8(5) . . . . ?
O2 C29 C30 O1 56.7(5) . . . . ?
O3 C35 C36 O2 60.1(5) . . . . ?
O4 C33 C34 O3 50.9(5) . . . . ?
O5 C43 C44 O6 62.8(7) . . . . ?
O6 C37 C38 O7 51.2(7) . . . . ?
O7 C39 C40 O8 58.9(7) . . . . ?
O8 C41 C42 O5 57.9(9) . . . . ?
C29 O2 C36 C35 79.5(4) . . . . ?
C30 O1 C31 C32 -169.8(4) . . . . ?
C31 O1 C30 C29 85.3(5) . . . . ?
C32 O4 C33 C34 -159.8(3) . . . . ?
C33 O4 C32 C31 80.2(4) . . . . ?
C34 O3 C35 C36 -168.5(4) . . . . ?
C35 O3 C34 C33 87.1(5) . . . . ?
C36 O2 C29 C30 -164.9(4) . . . . ?
C37 O6 C44 C43 -165.2(5) . . . . ?
C38 O7 C39 C40 87.9(7) . . . . ?
C39 O7 C38 C37 -169.9(5) . . . . ?
C40 O8 C41 C42 79.7(9) . . . . ?
C41 O8 C40 C39 -160.4(5) . . . . ?
C42 O5 C43 C44 80.2(7) . . . . ?
C43 O5 C42 C41 -169.9(6) . . . . ?
C44 O6 C37 C38 83.0(6) . . . . ?
O1A C31A C32A O4A -52.3(10) . . . . ?
O2A C29A C30A O1A -54.5(9) . . . . ?
O3A C35A C36A O2A -59.9(9) . . . . ?
O4A C33A C34A O3A -53.8(10) . . . . ?
O5A C43A C44A O6A 60.3(8) . . . . ?
O6A C37A C38A O7A 47.8(9) . . . . ?
O7A C39A C40A O8A 58.7(9) . . . . ?
O8A C41A C42A O5A 56.7(10) . . . . ?
C29A O2A C36A C35A 174.1(6) . . . . ?
C30A O1A C31A C32A -85.6(9) . . . . ?
C31A O1A C30A C29A 163.6(7) . . . . ?
C32A O4A C33A C34A -87.8(8) . . . . ?
C33A O4A C32A C31A 172.4(7) . . . . ?
C34A O3A C35A C36A -82.1(8) . . . . ?
C35A O3A C34A C33A 164.6(7) . . . . ?
C36A O2A C29A C30A -89.3(8) . . . . ?
C37A O6A C44A C43A -160.3(6) . . . . ?
C38A O7A C39A C40A 82.2(9) . . . . ?
C39A O7A C38A C37A -166.1(6) . . . . ?
C40A O8A C41A C42A 85.4(12) . . . . ?
C41A O8A C40A C39A -163.8(7) . . . . ?
C42A O5A C43A C44A 81.1(8) . . . . ?
C43A O5A C42A C41A -168.4(6) . . . . ?
C44A O6A C37A C38A 88.4(8) . . . . ?
C91 C90 C89 C88 0.0 . . . . ?
C90 C91 C92 C87 0.0 . . . . ?
C90 C89 C88 C87 0.0 . . . . ?
C89 C88 C87 C92 0.0 . . . . ?
C88 C87 C92 C91 0.0 . . . . ?
C92 C91 C90 C89 0.0 . . . . ?
C91A C90A C89A C88A 0.0 . . . . ?
C90A C91A C92A C87A 0.0 . . . . ?
C90A C89A C88A C87A 0.0 . . . . ?
C89A C88A C87A C92A 0.0 . . . . ?
C88A C87A C92A C91A 0.0 . . . . ?
C92A C91A C90A C89A 0.0 . . . . ?

####################################################################### 
# 
# 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_s22msh61-cpd-8
_database_code_depnum_ccdc_archive 'CCDC 2356404'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2024-05-19 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;
_audit_creation_date             2024-05-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H36 K O9, C30 H50 Be Cl N2 Si2'
_chemical_formula_sum            'C48 H86 Be Cl K N2 O9 Si2'
_chemical_formula_weight         974.92
_chemical_melting_point          ?
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'
Be Be 0.0038 0.0014 '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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   10.53220(10)
_cell_length_b                   21.8852(2)
_cell_length_c                   24.2440(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.1130(10)
_cell_angle_gamma                90
_cell_volume                     5584.43(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25645
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.5180
_cell_measurement_theta_min      4.1540
_shelx_estimated_absorpt_T_max   0.820
_shelx_estimated_absorpt_T_min   0.600
_exptl_absorpt_coefficient_mu    2.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.099
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            75169
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.720
_diffrn_reflns_theta_min         3.649
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9789
_reflns_number_total             11053
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         11053
_refine_ls_number_restraints     558
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0587P)²+1.2863P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1068
_refine_special_details          
;
Disorder modelling (65:35) was confined to the crown ether containing 
O1. Distance and ADP restraints were employed, on merit, in the disordered 
region to assist convergence. The asymmetric unit contains half of 
the moiety that contains the crowns with the full species being generated 
via inversion symmetry present in the space group. [Operation 1-x, 1-y, 1-z]
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3A-C35A \\sim O3-C34 \\sim O3-C35 \\sim O4A-C36A \\sim O4A-C37A \\sim O4-C36
\\sim O4-C37 \\sim O5A-C38A
 \\sim O5A-C39A \\sim O5-C38 \\sim O5-C39 \\sim O6A-C40A \\sim O6-C41 \\sim
O6-C40 \\sim O6A-C41A \\sim O1A-
 C42A \\sim O1A-C31A \\sim O1-C42 \\sim O1-C31 \\sim O10-C32A \\sim O10-C33A
\\sim O2-C32 \\sim O2-C33 
 O3A-C34A
 with sigma of 0.005
 C36A-C35A \\sim C36-C35 \\sim C38A-C37A \\sim C38-C37 \\sim C40A-C39A \\sim
C40-C39 \\sim C42A-C41A 
 C42-C41 \\sim C32A-C31A \\sim C32-C31 \\sim C34A-C33A \\sim C34-C33
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim
C39 \\sim C40 \\sim C41 \\sim C42 \\sim C31A \\sim C32A \\sim C33A \\sim C34A
\\sim C35A \\sim C36A \\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A
\\sim C42A: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01
within 2A
4. Others
 Fixed Sof: O1(0.65) O2(0.65) O3(0.65) O4(0.65) O5(0.65) O6(0.65) C31(0.65)
 H31A(0.65) H31B(0.65) C32(0.65) H32A(0.65) H32B(0.65) C33(0.65) H33A(0.65)
 H33B(0.65) C34(0.65) H34A(0.65) H34B(0.65) C35(0.65) H35A(0.65) H35B(0.65)
 C36(0.65) H36A(0.65) H36B(0.65) C37(0.65) H37A(0.65) H37B(0.65) C38(0.65)
 H38A(0.65) H38B(0.65) C39(0.65) H39A(0.65) H39B(0.65) C40(0.65) H40A(0.65)
 H40B(0.65) C41(0.65) H41A(0.65) H41B(0.65) C42(0.65) H42A(0.65) H42B(0.65)
 O1A(0.35) O3A(0.35) O4A(0.35) O5A(0.35) O6A(0.35) O10(0.35) C31A(0.35)
 H31C(0.35) H31D(0.35) C32A(0.35) H32C(0.35) H32D(0.35) C33A(0.35) H33C(0.35)
 H33D(0.35) C34A(0.35) H34C(0.35) H34D(0.35) C35A(0.35) H35C(0.35) H35D(0.35)
 C36A(0.35) H36C(0.35) H36D(0.35) C37A(0.35) H37C(0.35) H37D(0.35) C38A(0.35)
 H38C(0.35) H38D(0.35) C39A(0.35) H39C(0.35) H39D(0.35) C40A(0.35) H40C(0.35)
 H40D(0.35) C41A(0.35) H41C(0.35) H41D(0.35) C42A(0.35) H42C(0.35) H42D(0.35)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C25(H25), C28(H28)
5.b Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,
 H47B), C48(H48A,H48B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B),
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
  C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C31A(H31C,
 H31D), C32A(H32C,H32D), C33A(H33C,H33D), C34A(H34C,H34D), C35A(H35C,H35D),
 C36A(H36C,H36D), C37A(H37C,H37D), C38A(H38C,H38D), C39A(H39C,H39D), C40A(H40C,
 H40D), C41A(H41C,H41D), C42A(H42C,H42D), C1(H1A,H1B), C2(H2A,H2B)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C21(H21), C22(H22), C23(H23)
5.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.28723(3) 0.32718(2) 0.52354(2) 0.03941(9) Uani 1 1 d . . . . .
O7 O 0.37929(17) 0.36903(6) 0.42533(5) 0.0675(4) Uani 1 1 d . . . . .
O8 O 0.21579(13) 0.45071(7) 0.47290(6) 0.0623(3) Uani 1 1 d . . . . .
O9 O 0.38042(15) 0.57836(6) 0.53417(5) 0.0610(3) Uani 1 1 d . . . . .
C43 C 0.4999(3) 0.35434(11) 0.40493(9) 0.0789(7) Uani 1 1 d . . . . .
H43A H 0.488578 0.342808 0.365571 0.095 Uiso 1 1 calc R U . . .
H43B H 0.533338 0.318088 0.425117 0.095 Uiso 1 1 calc R U . . .
C44 C 0.3078(3) 0.40969(11) 0.39013(8) 0.0770(7) Uani 1 1 d . . . . .
H44A H 0.284135 0.389077 0.354888 0.092 Uiso 1 1 calc R U . . .
H44B H 0.359375 0.446155 0.381864 0.092 Uiso 1 1 calc R U . . .
C45 C 0.1914(2) 0.42828(13) 0.41880(9) 0.0781(7) Uani 1 1 d . . . . .
H45A H 0.146858 0.460317 0.396685 0.094 Uiso 1 1 calc R U . . .
H45B H 0.133763 0.392643 0.420632 0.094 Uiso 1 1 calc R U . . .
C46 C 0.29731(19) 0.50248(9) 0.47398(8) 0.0579(4) Uani 1 1 d . . . . .
H46A H 0.265959 0.533574 0.447126 0.069 Uiso 1 1 calc R U . . .
H46B H 0.384489 0.490491 0.464527 0.069 Uiso 1 1 calc R U . . .
C47 C 0.2965(2) 0.52725(9) 0.53121(9) 0.0612(5) Uani 1 1 d . . . . .
H47A H 0.209497 0.540056 0.540161 0.073 Uiso 1 1 calc R U . . .
H47B H 0.325110 0.495540 0.558012 0.073 Uiso 1 1 calc R U . . .
C48 C 0.4023(3) 0.59563(11) 0.59038(9) 0.0732(6) Uani 1 1 d . . . . .
H48A H 0.432200 0.559730 0.612058 0.088 Uiso 1 1 calc R U . . .
H48B H 0.321828 0.609941 0.605803 0.088 Uiso 1 1 calc R U . . .
O1 O 0.3367(2) 0.38521(9) 0.62378(8) 0.0489(4) Uani 0.65 1 d D . P A 1
O2 O 0.5126(2) 0.29947(10) 0.58475(9) 0.0550(5) Uani 0.65 1 d D . P A 1
O3 O 0.4562(2) 0.23575(10) 0.48704(9) 0.0615(5) Uani 0.65 1 d D . P A 1
O4 O 0.2013(3) 0.23155(10) 0.45032(10) 0.0662(6) Uani 0.65 1 d D . P A 1
O5 O 0.0234(3) 0.31772(11) 0.48637(9) 0.0631(6) Uani 0.65 1 d D . P A 1
O6 O 0.08431(19) 0.36769(11) 0.58931(9) 0.0521(4) Uani 0.65 1 d D . P A 1
C31 C 0.4489(4) 0.3684(2) 0.65397(15) 0.0659(11) Uani 0.65 1 d D U P A 1
H31A H 0.432007 0.332654 0.677613 0.079 Uiso 0.65 1 calc R U P A 1
H31B H 0.477730 0.402621 0.678038 0.079 Uiso 0.65 1 calc R U P A 1
C32 C 0.5497(4) 0.35295(16) 0.61416(15) 0.0722(10) Uani 0.65 1 d D U P A 1
H32A H 0.560584 0.387232 0.588113 0.087 Uiso 0.65 1 calc R U P A 1
H32B H 0.631721 0.345954 0.634436 0.087 Uiso 0.65 1 calc R U P A 1
C33 C 0.6074(4) 0.2760(2) 0.55084(19) 0.0767(13) Uani 0.65 1 d D U P A 1
H33A H 0.685169 0.266713 0.573471 0.092 Uiso 0.65 1 calc R U P A 1
H33B H 0.629066 0.306672 0.522702 0.092 Uiso 0.65 1 calc R U P A 1
C34 C 0.5587(4) 0.2189(2) 0.52310(15) 0.0794(12) Uani 0.65 1 d D U P A 1
H34A H 0.626793 0.199469 0.502117 0.095 Uiso 0.65 1 calc R U P A 1
H34B H 0.529841 0.189388 0.550951 0.095 Uiso 0.65 1 calc R U P A 1
C35 C 0.4050(6) 0.1867(3) 0.4554(3) 0.0760(18) Uani 0.65 1 d D U P A 1
H35A H 0.372071 0.154928 0.480180 0.091 Uiso 0.65 1 calc R U P A 1
H35B H 0.472296 0.168073 0.433380 0.091 Uiso 0.65 1 calc R U P A 1
C36 C 0.2998(4) 0.20950(19) 0.41768(16) 0.0797(13) Uani 0.65 1 d D U P A 1
H36A H 0.331266 0.242685 0.394026 0.096 Uiso 0.65 1 calc R U P A 1
H36B H 0.267693 0.175989 0.393541 0.096 Uiso 0.65 1 calc R U P A 1
C37 C 0.0935(4) 0.2492(2) 0.41768(17) 0.0775(15) Uani 0.65 1 d D U P A 1
H37A H 0.066246 0.215035 0.393188 0.093 Uiso 0.65 1 calc R U P A 1
H37B H 0.114778 0.284539 0.394321 0.093 Uiso 0.65 1 calc R U P A 1
C38 C -0.0116(4) 0.26588(17) 0.45461(14) 0.0775(11) Uani 0.65 1 d D U P A 1
H38A H -0.089709 0.274776 0.432099 0.093 Uiso 0.65 1 calc R U P A 1
H38B H -0.029437 0.231195 0.479361 0.093 Uiso 0.65 1 calc R U P A 1
C39 C -0.0696(4) 0.3319(2) 0.52448(17) 0.0733(13) Uani 0.65 1 d D U P A 1
H39A H -0.083994 0.296197 0.548582 0.088 Uiso 0.65 1 calc R U P A 1
H39B H -0.150803 0.341906 0.504643 0.088 Uiso 0.65 1 calc R U P A 1
C40 C -0.0257(3) 0.38513(18) 0.55856(16) 0.0696(9) Uani 0.65 1 d D U P A 1
H40A H -0.006652 0.420161 0.534393 0.084 Uiso 0.65 1 calc R U P A 1
H40B H -0.092964 0.397637 0.583703 0.084 Uiso 0.65 1 calc R U P A 1
C41 C 0.1202(4) 0.41417(17) 0.62687(17) 0.0594(11) Uani 0.65 1 d D U P A 1
H41A H 0.049906 0.422731 0.651750 0.071 Uiso 0.65 1 calc R U P A 1
H41B H 0.139543 0.452155 0.606651 0.071 Uiso 0.65 1 calc R U P A 1
C42 C 0.2355(3) 0.39335(14) 0.65984(12) 0.0613(8) Uani 0.65 1 d D U P A 1
H42A H 0.259061 0.424224 0.688261 0.074 Uiso 0.65 1 calc R U P A 1
H42B H 0.217243 0.354382 0.678714 0.074 Uiso 0.65 1 calc R U P A 1
O1A O 0.2482(4) 0.39498(18) 0.61989(15) 0.0565(9) Uani 0.35 1 d D . P A 2
O3A O 0.5146(4) 0.25094(19) 0.52021(19) 0.0601(10) Uani 0.35 1 d D . P A 2
O4A O 0.2945(5) 0.21415(17) 0.46025(15) 0.0573(9) Uani 0.35 1 d D . P A 2
O5A O 0.0741(4) 0.28706(19) 0.46220(16) 0.0557(9) Uani 0.35 1 d D . P A 2
O6A O 0.0383(4) 0.34911(17) 0.56012(18) 0.0553(9) Uani 0.35 1 d D . P A 2
O10 O 0.4762(4) 0.33192(19) 0.60928(17) 0.0581(9) Uani 0.35 1 d D . P A 2
C31A C 0.3408(6) 0.3906(3) 0.6630(2) 0.0696(17) Uani 0.35 1 d D U P A 2
H31C H 0.325499 0.353682 0.685344 0.083 Uiso 0.35 1 calc R U P A 2
H31D H 0.335829 0.426802 0.687376 0.083 Uiso 0.35 1 calc R U P A 2
C32A C 0.4699(7) 0.3872(3) 0.6390(3) 0.070(2) Uani 0.35 1 d D U P A 2
H32C H 0.482956 0.422413 0.614200 0.084 Uiso 0.35 1 calc R U P A 2
H32D H 0.536631 0.388186 0.668868 0.084 Uiso 0.35 1 calc R U P A 2
C33A C 0.5968(5) 0.3191(3) 0.5886(3) 0.0774(19) Uani 0.35 1 d D U P A 2
H33C H 0.662920 0.323908 0.618433 0.093 Uiso 0.35 1 calc R U P A 2
H33D H 0.615535 0.348112 0.558701 0.093 Uiso 0.35 1 calc R U P A 2
C34A C 0.5986(8) 0.2550(3) 0.5670(3) 0.075(2) Uani 0.35 1 d D U P A 2
H34C H 0.685719 0.243966 0.556656 0.091 Uiso 0.35 1 calc R U P A 2
H34D H 0.571824 0.226212 0.595831 0.091 Uiso 0.35 1 calc R U P A 2
C35A C 0.5002(8) 0.1916(2) 0.4975(4) 0.088(2) Uani 0.35 1 d D U P A 2
H35C H 0.462401 0.164108 0.524811 0.106 Uiso 0.35 1 calc R U P A 2
H35D H 0.584595 0.175096 0.488551 0.106 Uiso 0.35 1 calc R U P A 2
C36A C 0.4164(7) 0.1937(6) 0.4461(5) 0.085(4) Uani 0.35 1 d D U P A 2
H36C H 0.452711 0.221897 0.418878 0.101 Uiso 0.35 1 calc R U P A 2
H36D H 0.410160 0.152528 0.429253 0.101 Uiso 0.35 1 calc R U P A 2
C37A C 0.2110(7) 0.2225(4) 0.4139(3) 0.085(2) Uani 0.35 1 d D U P A 2
H37C H 0.213789 0.186014 0.389793 0.102 Uiso 0.35 1 calc R U P A 2
H37D H 0.238632 0.258226 0.392387 0.102 Uiso 0.35 1 calc R U P A 2
C38A C 0.0778(9) 0.2323(3) 0.4317(3) 0.077(3) Uani 0.35 1 d D U P A 2
H38C H 0.019058 0.235042 0.398911 0.092 Uiso 0.35 1 calc R U P A 2
H38D H 0.050891 0.197626 0.454682 0.092 Uiso 0.35 1 calc R U P A 2
C39A C -0.0462(5) 0.2956(3) 0.4846(3) 0.0729(18) Uani 0.35 1 d D U P A 2
H39C H -0.064335 0.261400 0.509820 0.088 Uiso 0.35 1 calc R U P A 2
H39D H -0.112308 0.295749 0.454499 0.088 Uiso 0.35 1 calc R U P A 2
C40A C -0.0501(7) 0.3547(3) 0.5155(3) 0.073(2) Uani 0.35 1 d D U P A 2
H40C H -0.026944 0.389093 0.491345 0.088 Uiso 0.35 1 calc R U P A 2
H40D H -0.136359 0.362069 0.528968 0.088 Uiso 0.35 1 calc R U P A 2
C41A C 0.0332(7) 0.4015(3) 0.5937(3) 0.0733(18) Uani 0.35 1 d D U P A 2
H41C H -0.053640 0.406410 0.607355 0.088 Uiso 0.35 1 calc R U P A 2
H41D H 0.053640 0.438188 0.571887 0.088 Uiso 0.35 1 calc R U P A 2
C42A C 0.1261(6) 0.3956(4) 0.6416(3) 0.067(2) Uani 0.35 1 d D U P A 2
H42C H 0.117534 0.430561 0.667185 0.080 Uiso 0.35 1 calc R U P A 2
H42D H 0.110711 0.357379 0.662119 0.080 Uiso 0.35 1 calc R U P A 2
Cl1 Cl 0.45957(4) 0.53048(2) 0.71763(2) 0.04636(10) Uani 1 1 d . . . . .
Si1 Si 0.62459(4) 0.52743(2) 0.89727(2) 0.03762(10) Uani 1 1 d . . . . .
Si2 Si 0.33230(4) 0.63011(2) 0.87686(2) 0.04082(10) Uani 1 1 d . . . . .
N1 N 0.54873(11) 0.50758(5) 0.83588(4) 0.0306(2) Uani 1 1 d . . . . .
N2 N 0.38908(11) 0.61351(5) 0.81280(5) 0.0332(2) Uani 1 1 d . . . . .
C1 C 0.51359(19) 0.56205(8) 0.94736(6) 0.0497(4) Uani 1 1 d . . . . .
H1A H 0.441745 0.533438 0.951462 0.060 Uiso 1 1 calc R U . . .
H1B H 0.559206 0.564698 0.983721 0.060 Uiso 1 1 calc R U . . .
C2 C 0.4580(2) 0.62552(8) 0.93373(7) 0.0521(4) Uani 1 1 d . . . . .
H2A H 0.528939 0.652648 0.923900 0.063 Uiso 1 1 calc R U . . .
H2B H 0.421868 0.642183 0.967720 0.063 Uiso 1 1 calc R U . . .
C3 C 0.75712(19) 0.58413(9) 0.88915(8) 0.0566(4) Uani 1 1 d . . . . .
H3A H 0.826117 0.564868 0.869411 0.085 Uiso 1 1 calc R U . . .
H3B H 0.789077 0.597497 0.925660 0.085 Uiso 1 1 calc R U . . .
H3C H 0.725134 0.619534 0.868147 0.085 Uiso 1 1 calc R U . . .
C4 C 0.69504(18) 0.45807(8) 0.93236(7) 0.0495(4) Uani 1 1 d . . . . .
H4A H 0.627098 0.429266 0.940645 0.074 Uiso 1 1 calc R U . . .
H4B H 0.739764 0.470333 0.966753 0.074 Uiso 1 1 calc R U . . .
H4C H 0.754986 0.438444 0.907964 0.074 Uiso 1 1 calc R U . . .
C5 C 0.55849(13) 0.44589(6) 0.81743(5) 0.0300(3) Uani 1 1 d . . . . .
C6 C 0.66322(14) 0.42527(7) 0.78802(6) 0.0348(3) Uani 1 1 d . . . . .
C7 C 0.66834(15) 0.36439(7) 0.77108(6) 0.0412(3) Uani 1 1 d . . . . .
H7 H 0.740929 0.350396 0.752675 0.049 Uiso 1 1 calc R U . . .
C8 C 0.57092(17) 0.32401(7) 0.78034(7) 0.0436(3) Uani 1 1 d . . . . .
H8 H 0.575435 0.282897 0.767977 0.052 Uiso 1 1 calc R U . . .
C9 C 0.46642(15) 0.34450(7) 0.80798(7) 0.0402(3) Uani 1 1 d . . . . .
H9 H 0.397820 0.317307 0.813675 0.048 Uiso 1 1 calc R U . . .
C10 C 0.45984(14) 0.40414(6) 0.82761(6) 0.0343(3) Uani 1 1 d . . . . .
C11 C 0.76893(15) 0.46799(8) 0.77206(7) 0.0427(3) Uani 1 1 d . . . . .
H11 H 0.746411 0.510053 0.784503 0.051 Uiso 1 1 calc R U . . .
C12 C 0.78134(18) 0.46976(10) 0.70927(8) 0.0558(4) Uani 1 1 d . . . . .
H12A H 0.810934 0.429955 0.696402 0.084 Uiso 1 1 calc R U . . .
H12B H 0.842576 0.501410 0.699718 0.084 Uiso 1 1 calc R U . . .
H12C H 0.698448 0.479039 0.691546 0.084 Uiso 1 1 calc R U . . .
C13 C 0.89630(17) 0.45119(11) 0.79944(9) 0.0607(5) Uani 1 1 d . . . . .
H13A H 0.889431 0.452057 0.839637 0.091 Uiso 1 1 calc R U . . .
H13B H 0.960892 0.480598 0.788523 0.091 Uiso 1 1 calc R U . . .
H13C H 0.920718 0.410073 0.787828 0.091 Uiso 1 1 calc R U . . .
C14 C 0.34414(14) 0.42362(7) 0.85877(7) 0.0414(3) Uani 1 1 d . . . . .
H14 H 0.360265 0.466081 0.872559 0.050 Uiso 1 1 calc R U . . .
C15 C 0.22618(17) 0.42583(9) 0.82088(8) 0.0554(4) Uani 1 1 d . . . . .
H15A H 0.238494 0.455815 0.791534 0.083 Uiso 1 1 calc R U . . .
H15B H 0.152796 0.437678 0.842172 0.083 Uiso 1 1 calc R U . . .
H15C H 0.211108 0.385431 0.804479 0.083 Uiso 1 1 calc R U . . .
C16 C 0.32184(18) 0.38349(9) 0.90896(7) 0.0523(4) Uani 1 1 d . . . . .
H16A H 0.302618 0.341689 0.896790 0.078 Uiso 1 1 calc R U . . .
H16B H 0.250228 0.399677 0.929114 0.078 Uiso 1 1 calc R U . . .
H16C H 0.398369 0.383314 0.933215 0.078 Uiso 1 1 calc R U . . .
C17 C 0.19941(18) 0.57854(8) 0.89763(8) 0.0523(4) Uani 1 1 d . . . . .
H17A H 0.124947 0.585236 0.872934 0.079 Uiso 1 1 calc R U . . .
H17B H 0.177444 0.587692 0.935685 0.079 Uiso 1 1 calc R U . . .
H17C H 0.226592 0.535843 0.895104 0.079 Uiso 1 1 calc R U . . .
C18 C 0.2686(2) 0.71023(8) 0.87950(10) 0.0577(5) Uani 1 1 d . . . . .
H18A H 0.209(3) 0.7194(12) 0.8480(11) 0.076(7) Uiso 1 1 d . . . . .
H18B H 0.336(2) 0.7370(12) 0.8815(10) 0.071(7) Uiso 1 1 d . . . . .
H18C H 0.224(2) 0.7120(11) 0.9099(11) 0.073(7) Uiso 1 1 d . . . . .
C19 C 0.36437(14) 0.65662(6) 0.76931(6) 0.0354(3) Uani 1 1 d . . . . .
C20 C 0.25195(15) 0.65393(7) 0.73602(7) 0.0418(3) Uani 1 1 d . . . . .
C21 C 0.23344(18) 0.69632(9) 0.69360(8) 0.0546(4) Uani 1 1 d . . . . .
H21 H 0.157779 0.694488 0.671086 0.066 Uiso 1 1 calc R U . . .
C22 C 0.32225(19) 0.74086(9) 0.68351(9) 0.0592(5) Uani 1 1 d . . . . .
H22 H 0.307899 0.769245 0.654289 0.071 Uiso 1 1 calc R U . . .
C23 C 0.43189(18) 0.74385(7) 0.71613(8) 0.0516(4) Uani 1 1 d . . . . .
H23 H 0.493085 0.774551 0.709255 0.062 Uiso 1 1 calc R U . . .
C24 C 0.45433(15) 0.70251(7) 0.75905(7) 0.0412(3) Uani 1 1 d . . . . .
C25 C 0.15038(15) 0.60579(8) 0.74461(8) 0.0476(4) Uani 1 1 d . . . . .
H25 H 0.182212 0.577780 0.774633 0.057 Uiso 1 1 calc R U . . .
C26 C 0.12385(18) 0.56717(10) 0.69274(9) 0.0606(5) Uani 1 1 d . . . . .
H26A H 0.088926 0.593273 0.663048 0.091 Uiso 1 1 calc R U . . .
H26B H 0.062507 0.535013 0.700834 0.091 Uiso 1 1 calc R U . . .
H26C H 0.203154 0.548508 0.681163 0.091 Uiso 1 1 calc R U . . .
C27 C 0.02698(19) 0.63487(11) 0.76326(11) 0.0687(6) Uani 1 1 d . . . . .
H27A H 0.044627 0.659412 0.796472 0.103 Uiso 1 1 calc R U . . .
H27B H -0.034234 0.602696 0.771461 0.103 Uiso 1 1 calc R U . . .
H27C H -0.008478 0.661122 0.733788 0.103 Uiso 1 1 calc R U . . .
C28 C 0.57709(18) 0.70714(9) 0.79298(8) 0.0517(4) Uani 1 1 d . . . . .
H28 H 0.572603 0.676851 0.823734 0.062 Uiso 1 1 calc R U . . .
C29 C 0.5958(2) 0.77013(12) 0.81908(10) 0.0787(7) Uani 1 1 d . . . . .
H29A H 0.588845 0.801540 0.790316 0.118 Uiso 1 1 calc R U . . .
H29B H 0.679999 0.772293 0.837539 0.118 Uiso 1 1 calc R U . . .
H29C H 0.530400 0.777010 0.846153 0.118 Uiso 1 1 calc R U . . .
C30 C 0.69052(18) 0.68981(11) 0.75889(9) 0.0628(5) Uani 1 1 d . . . . .
H30A H 0.681944 0.647237 0.746780 0.094 Uiso 1 1 calc R U . . .
H30B H 0.769058 0.694497 0.781446 0.094 Uiso 1 1 calc R U . . .
H30C H 0.693435 0.716553 0.726541 0.094 Uiso 1 1 calc R U . . .
Be1 Be 0.46608(17) 0.55284(8) 0.79627(7) 0.0302(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O7 2.7601(13) . ?
K1 O1 2.7744(19) . ?
K1 O2 2.819(2) . ?
K1 O3 2.841(2) . ?
K1 O4 2.869(2) . ?
K1 O5 2.897(3) . ?
K1 O6 2.854(2) . ?
K1 O1A 2.810(4) . ?
K1 O4A 2.913(4) . ?
K1 O5A 2.789(4) . ?
K1 O6A 2.839(4) . ?
K1 O10 2.826(4) . ?
O7 C43 1.417(3) . ?
O7 C44 1.428(3) . ?
O8 C45 1.415(3) . ?
O8 C46 1.421(2) . ?
O9 C47 1.426(3) . ?
O9 C48 1.425(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C48 1.504(3) 3_666 ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.488(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.490(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
O1 C31 1.415(3) . ?
O1 C42 1.415(3) . ?
O2 C32 1.418(3) . ?
O2 C33 1.413(3) . ?
O3 C34 1.413(3) . ?
O3 C35 1.416(4) . ?
O4 C36 1.412(3) . ?
O4 C37 1.413(3) . ?
O5 C38 1.412(3) . ?
O5 C39 1.405(3) . ?
O6 C40 1.407(3) . ?
O6 C41 1.408(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.500(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.501(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.496(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.494(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.493(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.500(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
O1A C31A 1.406(4) . ?
O1A C42A 1.408(4) . ?
O3A C34A 1.415(4) . ?
O3A C35A 1.417(4) . ?
O4A C36A 1.414(4) . ?
O4A C37A 1.413(4) . ?
O5A C38A 1.409(4) . ?
O5A C39A 1.409(4) . ?
O6A C40A 1.407(4) . ?
O6A C41A 1.409(4) . ?
O10 C32A 1.412(4) . ?
O10 C33A 1.411(4) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32A 1.500(5) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C33A C34A 1.498(5) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C35A C36A 1.501(5) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A C38A 1.498(5) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C39A C40A 1.495(5) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C41A C42A 1.495(5) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
Cl1 Be1 1.9669(17) . ?
Si1 N1 1.7190(11) . ?
Si1 C1 1.8761(18) . ?
Si1 C3 1.8835(18) . ?
Si1 C4 1.8792(17) . ?
Si2 N2 1.7233(12) . ?
Si2 C2 1.879(2) . ?
Si2 C17 1.8810(18) . ?
Si2 C18 1.8794(18) . ?
N1 C5 1.4272(17) . ?
N1 Be1 1.612(2) . ?
N2 C19 1.4316(18) . ?
N2 Be1 1.6140(19) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.539(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.410(2) . ?
C5 C10 1.412(2) . ?
C6 C7 1.396(2) . ?
C6 C11 1.515(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(2) . ?
C10 C14 1.518(2) . ?
C11 H11 1.0000 . ?
C11 C12 1.533(2) . ?
C11 C13 1.520(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.518(2) . ?
C14 C16 1.526(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.99(3) . ?
C18 H18B 0.92(3) . ?
C18 H18C 0.89(3) . ?
C19 C20 1.409(2) . ?
C19 C24 1.409(2) . ?
C20 C21 1.393(2) . ?
C20 C25 1.521(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(2) . ?
C24 C28 1.510(3) . ?
C25 H25 1.0000 . ?
C25 C26 1.532(3) . ?
C25 C27 1.530(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.527(3) . ?
C28 C30 1.526(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
O7 K1 O1 122.89(5) . . ?
O7 K1 O2 102.11(6) . . ?
O7 K1 O3 73.80(5) . . ?
O7 K1 O4 79.70(6) . . ?
O7 K1 O5 96.82(6) . . ?
O7 K1 O6 132.29(6) . . ?
O7 K1 O1A 127.49(8) . . ?
O7 K1 O4A 79.08(8) . . ?
O7 K1 O5A 86.90(9) . . ?
O7 K1 O6A 124.83(10) . . ?
O7 K1 O10 111.22(9) . . ?
O1 K1 O2 60.66(7) . . ?
O1 K1 O3 119.71(7) . . ?
O1 K1 O4 157.02(6) . . ?
O1 K1 O5 116.89(7) . . ?
O1 K1 O6 59.26(7) . . ?
O2 K1 O3 59.16(7) . . ?
O2 K1 O4 114.14(8) . . ?
O2 K1 O5 158.12(6) . . ?
O2 K1 O6 113.96(7) . . ?
O3 K1 O4 58.69(8) . . ?
O3 K1 O5 117.23(8) . . ?
O3 K1 O6 152.05(6) . . ?
O4 K1 O5 58.56(8) . . ?
O6 K1 O4 110.28(7) . . ?
O6 K1 O5 57.76(7) . . ?
O1A K1 O4A 153.32(11) . . ?
O1A K1 O6A 59.07(13) . . ?
O1A K1 O10 59.33(13) . . ?
O5A K1 O1A 118.03(13) . . ?
O5A K1 O4A 59.20(14) . . ?
O5A K1 O6A 59.03(13) . . ?
O5A K1 O10 159.23(11) . . ?
O6A K1 O4A 110.52(13) . . ?
O10 K1 O4A 112.77(13) . . ?
O10 K1 O6A 113.41(13) . . ?
C43 O7 K1 125.01(14) . . ?
C43 O7 C44 113.12(17) . . ?
C44 O7 K1 121.87(14) . . ?
C45 O8 K1 95.70(13) . . ?
C45 O8 C46 112.51(15) . . ?
C46 O8 K1 123.98(11) . . ?
C48 O9 C47 109.53(15) . . ?
O7 C43 H43A 108.4 . . ?
O7 C43 H43B 108.4 . . ?
O7 C43 C48 115.36(19) . 3_666 ?
H43A C43 H43B 107.5 . . ?
C48 C43 H43A 108.4 3_666 . ?
C48 C43 H43B 108.4 3_666 . ?
O7 C44 H44A 110.0 . . ?
O7 C44 H44B 110.0 . . ?
O7 C44 C45 108.46(16) . . ?
H44A C44 H44B 108.4 . . ?
C45 C44 H44A 110.0 . . ?
C45 C44 H44B 110.0 . . ?
K1 C45 H45A 164.1 . . ?
K1 C45 H45B 68.2 . . ?
O8 C45 K1 60.50(10) . . ?
O8 C45 C44 113.75(19) . . ?
O8 C45 H45A 108.8 . . ?
O8 C45 H45B 108.8 . . ?
C44 C45 K1 86.86(13) . . ?
C44 C45 H45A 108.8 . . ?
C44 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
O8 C46 H46A 110.4 . . ?
O8 C46 H46B 110.4 . . ?
O8 C46 C47 106.45(15) . . ?
H46A C46 H46B 108.6 . . ?
C47 C46 H46A 110.4 . . ?
C47 C46 H46B 110.4 . . ?
O9 C47 C46 107.91(15) . . ?
O9 C47 H47A 110.1 . . ?
O9 C47 H47B 110.1 . . ?
C46 C47 H47A 110.1 . . ?
C46 C47 H47B 110.1 . . ?
H47A C47 H47B 108.4 . . ?
O9 C48 C43 110.58(17) . 3_666 ?
O9 C48 H48A 109.5 . . ?
O9 C48 H48B 109.5 . . ?
C43 C48 H48A 109.5 3_666 . ?
C43 C48 H48B 109.5 3_666 . ?
H48A C48 H48B 108.1 . . ?
C31 O1 K1 117.42(19) . . ?
C42 O1 K1 118.52(19) . . ?
C42 O1 C31 110.3(3) . . ?
C32 O2 K1 107.3(2) . . ?
C33 O2 K1 111.8(2) . . ?
C33 O2 C32 113.9(3) . . ?
C34 O3 K1 117.7(2) . . ?
C34 O3 C35 113.9(3) . . ?
C35 O3 K1 118.2(3) . . ?
C36 O4 K1 112.0(2) . . ?
C36 O4 C37 111.8(3) . . ?
C37 O4 K1 112.1(2) . . ?
C38 O5 K1 117.0(2) . . ?
C39 O5 K1 117.6(2) . . ?
C39 O5 C38 111.2(3) . . ?
C40 O6 K1 114.0(2) . . ?
C40 O6 C41 110.1(3) . . ?
C41 O6 K1 113.4(2) . . ?
O1 C31 H31A 109.9 . . ?
O1 C31 H31B 109.9 . . ?
O1 C31 C32 108.8(3) . . ?
H31A C31 H31B 108.3 . . ?
C32 C31 H31A 109.9 . . ?
C32 C31 H31B 109.9 . . ?
K1 C32 H32A 80.2 . . ?
K1 C32 H32B 159.7 . . ?
O2 C32 K1 50.00(15) . . ?
O2 C32 C31 108.8(3) . . ?
O2 C32 H32A 109.9 . . ?
O2 C32 H32B 109.9 . . ?
C31 C32 K1 83.06(19) . . ?
C31 C32 H32A 109.9 . . ?
C31 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
O2 C33 H33A 109.9 . . ?
O2 C33 H33B 109.9 . . ?
O2 C33 C34 109.1(3) . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 H33A 109.9 . . ?
C34 C33 H33B 109.9 . . ?
O3 C34 C33 107.5(4) . . ?
O3 C34 H34A 110.2 . . ?
O3 C34 H34B 110.2 . . ?
C33 C34 H34A 110.2 . . ?
C33 C34 H34B 110.2 . . ?
H34A C34 H34B 108.5 . . ?
O3 C35 H35A 109.7 . . ?
O3 C35 H35B 109.7 . . ?
O3 C35 C36 109.7(4) . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 H35A 109.7 . . ?
C36 C35 H35B 109.7 . . ?
O4 C36 C35 108.3(4) . . ?
O4 C36 H36A 110.0 . . ?
O4 C36 H36B 110.0 . . ?
C35 C36 H36A 110.0 . . ?
C35 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
O4 C37 H37A 109.8 . . ?
O4 C37 H37B 109.8 . . ?
O4 C37 C38 109.2(3) . . ?
H37A C37 H37B 108.3 . . ?
C38 C37 H37A 109.8 . . ?
C38 C37 H37B 109.8 . . ?
O5 C38 C37 109.9(4) . . ?
O5 C38 H38A 109.7 . . ?
O5 C38 H38B 109.7 . . ?
C37 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
O5 C39 H39A 109.9 . . ?
O5 C39 H39B 109.9 . . ?
O5 C39 C40 109.1(3) . . ?
H39A C39 H39B 108.3 . . ?
C40 C39 H39A 109.9 . . ?
C40 C39 H39B 109.9 . . ?
O6 C40 C39 108.3(3) . . ?
O6 C40 H40A 110.0 . . ?
O6 C40 H40B 110.0 . . ?
C39 C40 H40A 110.0 . . ?
C39 C40 H40B 110.0 . . ?
H40A C40 H40B 108.4 . . ?
O6 C41 H41A 110.0 . . ?
O6 C41 H41B 110.0 . . ?
O6 C41 C42 108.5(3) . . ?
H41A C41 H41B 108.4 . . ?
C42 C41 H41A 110.0 . . ?
C42 C41 H41B 110.0 . . ?
O1 C42 C41 108.8(3) . . ?
O1 C42 H42A 109.9 . . ?
O1 C42 H42B 109.9 . . ?
C41 C42 H42A 109.9 . . ?
C41 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
C31A O1A K1 117.6(4) . . ?
C31A O1A C42A 109.9(5) . . ?
C42A O1A K1 118.7(4) . . ?
C34A O3A K1 115.5(4) . . ?
C34A O3A C35A 115.1(6) . . ?
C35A O3A K1 117.3(4) . . ?
C36A O4A K1 116.0(5) . . ?
C37A O4A K1 106.4(4) . . ?
C37A O4A C36A 113.0(7) . . ?
C38A O5A K1 120.7(5) . . ?
C39A O5A K1 118.0(4) . . ?
C39A O5A C38A 111.0(6) . . ?
C40A O6A K1 111.5(4) . . ?
C40A O6A C41A 109.7(5) . . ?
C41A O6A K1 111.9(4) . . ?
C32A O10 K1 111.2(4) . . ?
C33A O10 K1 110.5(4) . . ?
C33A O10 C32A 114.3(6) . . ?
O1A C31A H31C 109.8 . . ?
O1A C31A H31D 109.8 . . ?
O1A C31A C32A 109.2(6) . . ?
H31C C31A H31D 108.3 . . ?
C32A C31A H31C 109.8 . . ?
C32A C31A H31D 109.8 . . ?
O10 C32A C31A 107.5(5) . . ?
O10 C32A H32C 110.2 . . ?
O10 C32A H32D 110.2 . . ?
C31A C32A H32C 110.2 . . ?
C31A C32A H32D 110.2 . . ?
H32C C32A H32D 108.5 . . ?
O10 C33A H33C 109.8 . . ?
O10 C33A H33D 109.8 . . ?
O10 C33A C34A 109.5(6) . . ?
H33C C33A H33D 108.2 . . ?
C34A C33A H33C 109.8 . . ?
C34A C33A H33D 109.8 . . ?
O3A C34A C33A 108.9(5) . . ?
O3A C34A H34C 109.9 . . ?
O3A C34A H34D 109.9 . . ?
C33A C34A H34C 109.9 . . ?
C33A C34A H34D 109.9 . . ?
H34C C34A H34D 108.3 . . ?
O3A C35A H35C 109.6 . . ?
O3A C35A H35D 109.6 . . ?
O3A C35A C36A 110.2(7) . . ?
H35C C35A H35D 108.1 . . ?
C36A C35A H35C 109.6 . . ?
C36A C35A H35D 109.6 . . ?
O4A C36A C35A 108.6(7) . . ?
O4A C36A H36C 110.0 . . ?
O4A C36A H36D 110.0 . . ?
C35A C36A H36C 110.0 . . ?
C35A C36A H36D 110.0 . . ?
H36C C36A H36D 108.3 . . ?
O4A C37A H37C 109.5 . . ?
O4A C37A H37D 109.5 . . ?
O4A C37A C38A 110.6(7) . . ?
H37C C37A H37D 108.1 . . ?
C38A C37A H37C 109.5 . . ?
C38A C37A H37D 109.5 . . ?
O5A C38A C37A 108.5(6) . . ?
O5A C38A H38C 110.0 . . ?
O5A C38A H38D 110.0 . . ?
C37A C38A H38C 110.0 . . ?
C37A C38A H38D 110.0 . . ?
H38C C38A H38D 108.4 . . ?
O5A C39A H39C 109.6 . . ?
O5A C39A H39D 109.6 . . ?
O5A C39A C40A 110.5(6) . . ?
H39C C39A H39D 108.1 . . ?
C40A C39A H39C 109.6 . . ?
C40A C39A H39D 109.6 . . ?
O6A C40A C39A 106.3(5) . . ?
O6A C40A H40C 110.5 . . ?
O6A C40A H40D 110.5 . . ?
C39A C40A H40C 110.5 . . ?
C39A C40A H40D 110.5 . . ?
H40C C40A H40D 108.7 . . ?
O6A C41A H41C 109.7 . . ?
O6A C41A H41D 109.7 . . ?
O6A C41A C42A 110.0(6) . . ?
H41C C41A H41D 108.2 . . ?
C42A C41A H41C 109.7 . . ?
C42A C41A H41D 109.7 . . ?
O1A C42A C41A 106.9(6) . . ?
O1A C42A H42C 110.3 . . ?
O1A C42A H42D 110.3 . . ?
C41A C42A H42C 110.3 . . ?
C41A C42A H42D 110.3 . . ?
H42C C42A H42D 108.6 . . ?
N1 Si1 C1 112.43(7) . . ?
N1 Si1 C3 113.49(7) . . ?
N1 Si1 C4 110.54(7) . . ?
C1 Si1 C3 106.47(9) . . ?
C1 Si1 C4 106.16(8) . . ?
C4 Si1 C3 107.33(9) . . ?
N2 Si2 C2 113.05(7) . . ?
N2 Si2 C17 113.66(7) . . ?
N2 Si2 C18 111.32(8) . . ?
C2 Si2 C17 106.42(9) . . ?
C2 Si2 C18 105.52(10) . . ?
C18 Si2 C17 106.29(9) . . ?
C5 N1 Si1 118.28(9) . . ?
C5 N1 Be1 115.98(10) . . ?
Be1 N1 Si1 125.73(9) . . ?
C19 N2 Si2 117.72(9) . . ?
C19 N2 Be1 116.01(11) . . ?
Be1 N2 Si2 126.26(9) . . ?
Si1 C1 H1A 107.8 . . ?
Si1 C1 H1B 107.8 . . ?
H1A C1 H1B 107.2 . . ?
C2 C1 Si1 117.83(12) . . ?
C2 C1 H1A 107.8 . . ?
C2 C1 H1B 107.8 . . ?
Si2 C2 H2A 108.0 . . ?
Si2 C2 H2B 108.0 . . ?
C1 C2 Si2 117.26(12) . . ?
C1 C2 H2A 108.0 . . ?
C1 C2 H2B 108.0 . . ?
H2A C2 H2B 107.2 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N1 121.88(12) . . ?
C6 C5 C10 118.42(12) . . ?
C10 C5 N1 119.69(12) . . ?
C5 C6 C11 121.86(13) . . ?
C7 C6 C5 119.59(14) . . ?
C7 C6 C11 118.50(14) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 C6 121.80(14) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.74(14) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.32(15) . . ?
C10 C9 H9 119.3 . . ?
C5 C10 C14 120.97(12) . . ?
C9 C10 C5 120.05(13) . . ?
C9 C10 C14 118.97(13) . . ?
C6 C11 H11 107.8 . . ?
C6 C11 C12 111.07(14) . . ?
C6 C11 C13 112.60(14) . . ?
C12 C11 H11 107.8 . . ?
C13 C11 H11 107.8 . . ?
C13 C11 C12 109.49(15) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 107.3 . . ?
C10 C14 C15 111.21(14) . . ?
C10 C14 C16 112.65(14) . . ?
C15 C14 H14 107.3 . . ?
C15 C14 C16 110.75(14) . . ?
C16 C14 H14 107.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
K1 C18 H18A 104.4(15) 2_556 . ?
K1 C18 H18B 69.7(16) 2_556 . ?
K1 C18 H18C 46.5(16) 2_556 . ?
Si2 C18 K1 139.97(11) . 2_556 ?
Si2 C18 H18A 112.3(16) . . ?
Si2 C18 H18B 108.6(16) . . ?
Si2 C18 H18C 105.5(17) . . ?
H18A C18 H18B 112(2) . . ?
H18A C18 H18C 107(2) . . ?
H18B C18 H18C 111(2) . . ?
C20 C19 N2 121.35(13) . . ?
C24 C19 N2 119.64(14) . . ?
C24 C19 C20 119.01(14) . . ?
C19 C20 C25 122.06(14) . . ?
C21 C20 C19 119.12(16) . . ?
C21 C20 C25 118.82(16) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.62(18) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.44(16) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 120.93(16) . . ?
C24 C23 H23 119.5 . . ?
C19 C24 C28 121.30(14) . . ?
C23 C24 C19 119.88(16) . . ?
C23 C24 C28 118.81(15) . . ?
C20 C25 H25 107.8 . . ?
C20 C25 C26 112.19(15) . . ?
C20 C25 C27 111.20(15) . . ?
C26 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C27 C25 C26 109.93(16) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 107.4 . . ?
C24 C28 C29 112.39(18) . . ?
C24 C28 C30 111.10(15) . . ?
C29 C28 H28 107.4 . . ?
C30 C28 H28 107.4 . . ?
C30 C28 C29 110.96(16) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 Be1 Cl1 115.04(10) . . ?
N1 Be1 N2 128.51(12) . . ?
N2 Be1 Cl1 116.45(10) . . ?

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
K1 O7 C43 C48 -105.0(2) . . . 3_666 ?
K1 O7 C44 C45 6.1(2) . . . . ?
K1 O8 C45 C44 -71.48(18) . . . . ?
K1 O8 C46 C47 -75.37(19) . . . . ?
K1 O1 C31 C32 33.4(4) . . . . ?
K1 O1 C42 C41 -43.4(3) . . . . ?
K1 O2 C32 C31 63.2(3) . . . . ?
K1 O2 C33 C34 -59.5(4) . . . . ?
K1 O3 C34 C33 -38.8(4) . . . . ?
K1 O3 C35 C36 37.0(6) . . . . ?
K1 O4 C36 C35 58.4(4) . . . . ?
K1 O4 C37 C38 -59.1(4) . . . . ?
K1 O5 C38 C37 -36.5(4) . . . . ?
K1 O5 C39 C40 38.7(4) . . . . ?
K1 O6 C40 C39 58.2(3) . . . . ?
K1 O6 C41 C42 -52.4(3) . . . . ?
K1 O1A C31A C32A 37.6(6) . . . . ?
K1 O1A C42A C41A -41.6(7) . . . . ?
K1 O3A C34A C33A -34.4(8) . . . . ?
K1 O3A C35A C36A 42.9(7) . . . . ?
K1 O4A C36A C35A 51.9(10) . . . . ?
K1 O4A C37A C38A -62.4(6) . . . . ?
K1 O5A C38A C37A -29.8(8) . . . . ?
K1 O5A C39A C40A 36.2(6) . . . . ?
K1 O6A C40A C39A 59.8(6) . . . . ?
K1 O6A C41A C42A -56.2(5) . . . . ?
K1 O10 C32A C31A 59.9(6) . . . . ?
K1 O10 C33A C34A -63.6(6) . . . . ?
O7 C44 C45 K1 -4.12(16) . . . . ?
O7 C44 C45 O8 51.6(3) . . . . ?
O8 C46 C47 O9 178.38(15) . . . . ?
C43 O7 C44 C45 -172.71(18) . . . . ?
C44 O7 C43 C48 73.8(3) . . . 3_666 ?
C45 O8 C46 C47 170.49(19) . . . . ?
C46 O8 C45 K1 130.50(16) . . . . ?
C46 O8 C45 C44 59.0(3) . . . . ?
C47 O9 C48 C43 174.7(2) . . . 3_666 ?
C48 O9 C47 C46 -168.29(18) . . . . ?
O1 C31 C32 K1 -22.9(3) . . . . ?
O1 C31 C32 O2 -66.4(4) . . . . ?
O2 C33 C34 O3 65.5(4) . . . . ?
O3 C35 C36 O4 -63.7(6) . . . . ?
O4 C37 C38 O5 64.3(5) . . . . ?
O5 C39 C40 O6 -64.0(4) . . . . ?
O6 C41 C42 O1 63.3(4) . . . . ?
C31 O1 C42 C41 177.2(3) . . . . ?
C32 O2 C33 C34 178.6(3) . . . . ?
C33 O2 C32 K1 124.3(3) . . . . ?
C33 O2 C32 C31 -172.5(3) . . . . ?
C34 O3 C35 C36 -178.5(4) . . . . ?
C35 O3 C34 C33 176.5(4) . . . . ?
C36 O4 C37 C38 174.2(3) . . . . ?
C37 O4 C36 C35 -174.9(4) . . . . ?
C38 O5 C39 C40 177.5(3) . . . . ?
C39 O5 C38 C37 -175.6(3) . . . . ?
C40 O6 C41 C42 178.5(3) . . . . ?
C41 O6 C40 C39 -173.0(3) . . . . ?
C42 O1 C31 C32 173.3(3) . . . . ?
O1A C31A C32A O10 -65.3(7) . . . . ?
O3A C35A C36A O4A -62.5(11) . . . . ?
O4A C37A C38A O5A 63.8(8) . . . . ?
O5A C39A C40A O6A -64.1(8) . . . . ?
O6A C41A C42A O1A 65.1(7) . . . . ?
O10 C33A C34A O3A 66.4(8) . . . . ?
C31A O1A C42A C41A 178.9(5) . . . . ?
C32A O10 C33A C34A 169.9(6) . . . . ?
C33A O10 C32A C31A -174.0(5) . . . . ?
C34A O3A C35A C36A -176.1(7) . . . . ?
C35A O3A C34A C33A -176.0(6) . . . . ?
C36A O4A C37A C38A 169.1(8) . . . . ?
C37A O4A C36A C35A 175.2(7) . . . . ?
C38A O5A C39A C40A -178.3(6) . . . . ?
C39A O5A C38A C37A -174.2(6) . . . . ?
C40A O6A C41A C42A 179.4(6) . . . . ?
C41A O6A C40A C39A -175.6(5) . . . . ?
C42A O1A C31A C32A 177.6(5) . . . . ?
Si1 N1 C5 C6 -83.96(14) . . . . ?
Si1 N1 C5 C10 97.44(13) . . . . ?
Si1 N1 Be1 Cl1 152.68(8) . . . . ?
Si1 N1 Be1 N2 -27.2(2) . . . . ?
Si1 C1 C2 Si2 73.14(18) . . . . ?
Si2 N2 C19 C20 -87.78(15) . . . . ?
Si2 N2 C19 C24 92.73(14) . . . . ?
Si2 N2 Be1 Cl1 156.40(8) . . . . ?
Si2 N2 Be1 N1 -23.7(2) . . . . ?
N1 Si1 C1 C2 -68.71(15) . . . . ?
N1 C5 C6 C7 179.77(12) . . . . ?
N1 C5 C6 C11 -2.7(2) . . . . ?
N1 C5 C10 C9 177.63(12) . . . . ?
N1 C5 C10 C14 -1.0(2) . . . . ?
N2 Si2 C2 C1 -67.12(15) . . . . ?
N2 Si2 C18 K1 -155.29(12) . . . 2_556 ?
N2 C19 C20 C21 -178.89(15) . . . . ?
N2 C19 C20 C25 0.6(2) . . . . ?
N2 C19 C24 C23 178.78(14) . . . . ?
N2 C19 C24 C28 0.2(2) . . . . ?
C1 Si1 N1 C5 -124.23(11) . . . . ?
C1 Si1 N1 Be1 55.86(13) . . . . ?
C2 Si2 N2 C19 -127.66(12) . . . . ?
C2 Si2 N2 Be1 53.62(14) . . . . ?
C2 Si2 C18 K1 -32.30(17) . . . 2_556 ?
C3 Si1 N1 C5 114.85(12) . . . . ?
C3 Si1 N1 Be1 -65.06(14) . . . . ?
C3 Si1 C1 C2 56.16(16) . . . . ?
C4 Si1 N1 C5 -5.79(13) . . . . ?
C4 Si1 N1 Be1 174.30(12) . . . . ?
C4 Si1 C1 C2 170.30(14) . . . . ?
C5 N1 Be1 Cl1 -27.23(16) . . . . ?
C5 N1 Be1 N2 152.85(14) . . . . ?
C5 C6 C7 C8 2.7(2) . . . . ?
C5 C6 C11 C12 -120.43(16) . . . . ?
C5 C6 C11 C13 116.36(17) . . . . ?
C5 C10 C14 C15 110.38(16) . . . . ?
C5 C10 C14 C16 -124.61(15) . . . . ?
C6 C5 C10 C9 -1.0(2) . . . . ?
C6 C5 C10 C14 -179.65(13) . . . . ?
C6 C7 C8 C9 -1.0(2) . . . . ?
C7 C6 C11 C12 57.12(18) . . . . ?
C7 C6 C11 C13 -66.1(2) . . . . ?
C7 C8 C9 C10 -1.7(2) . . . . ?
C8 C9 C10 C5 2.7(2) . . . . ?
C8 C9 C10 C14 -178.63(14) . . . . ?
C9 C10 C14 C15 -68.26(19) . . . . ?
C9 C10 C14 C16 56.75(19) . . . . ?
C10 C5 C6 C7 -1.61(19) . . . . ?
C10 C5 C6 C11 175.92(13) . . . . ?
C11 C6 C7 C8 -174.92(14) . . . . ?
C17 Si2 N2 C19 110.89(12) . . . . ?
C17 Si2 N2 Be1 -67.84(14) . . . . ?
C17 Si2 C2 C1 58.33(15) . . . . ?
C17 Si2 C18 K1 80.45(17) . . . 2_556 ?
C18 Si2 N2 C19 -9.10(15) . . . . ?
C18 Si2 N2 Be1 172.18(13) . . . . ?
C18 Si2 C2 C1 170.99(14) . . . . ?
C19 N2 Be1 Cl1 -22.35(17) . . . . ?
C19 N2 Be1 N1 157.57(14) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C19 C20 C25 C26 -122.05(17) . . . . ?
C19 C20 C25 C27 114.38(18) . . . . ?
C19 C24 C28 C29 -124.70(17) . . . . ?
C19 C24 C28 C30 110.29(18) . . . . ?
C20 C19 C24 C23 -0.7(2) . . . . ?
C20 C19 C24 C28 -179.31(15) . . . . ?
C20 C21 C22 C23 -0.2(3) . . . . ?
C21 C20 C25 C26 57.4(2) . . . . ?
C21 C20 C25 C27 -66.1(2) . . . . ?
C21 C22 C23 C24 0.1(3) . . . . ?
C22 C23 C24 C19 0.4(3) . . . . ?
C22 C23 C24 C28 178.99(17) . . . . ?
C23 C24 C28 C29 56.7(2) . . . . ?
C23 C24 C28 C30 -68.3(2) . . . . ?
C24 C19 C20 C21 0.6(2) . . . . ?
C24 C19 C20 C25 -179.92(14) . . . . ?
C25 C20 C21 C22 -179.63(17) . . . . ?
Be1 N1 C5 C6 95.96(15) . . . . ?
Be1 N1 C5 C10 -82.65(15) . . . . ?
Be1 N2 C19 C20 91.08(16) . . . . ?
Be1 N2 C19 C24 -88.41(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_s22msh65-cpd-7
_database_code_depnum_ccdc_archive 'CCDC 2356403'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2024-05-19 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;
_audit_creation_date             2022-08-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H50 Be Cl N2 Si2, C20 H40 Na O10'
_chemical_formula_sum            'C50 H90 Be Cl N2 Na O10 Si2'
_chemical_formula_weight         1002.86
_chemical_melting_point          ?
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'
Be Be 0.0038 0.0014 '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'
N N 0.0311 0.0180 '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'
O O 0.0492 0.0322 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.1421(6)
_cell_length_b                   20.7692(7)
_cell_length_c                   18.2654(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.531(3)
_cell_angle_gamma                90
_cell_volume                     5742.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6033
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.7340
_cell_measurement_theta_min      4.3030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.482
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.061
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46566
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.391
_diffrn_reflns_theta_min         3.613
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6919
_reflns_number_total             11441
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         11441
_refine_ls_number_restraints     1280
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0862
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1396P)²+3.9296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2314
_refine_ls_wR_factor_ref         0.2734
_refine_special_details          
;
The diffraction ability of the sample suffered from rapid intensity 
fall off at higher Bragg angles. The asymmetric unit therein was seen 
to contain one beryllium-based complex and one [Na(15-crown-5)2]+ 
moiety, the latter being treated for 67:33 disorder in its entirety. 
This rampant disorder coupled with the fact that the crystals of 
this compound manifested as plates accounts for the afore mentioned 
decline in diffracting ability in the outer shells of raw data. 
The impact, in turn, is that the electron density in the disordered 
region is very smeared. Modelling as two components (with 
inclusion of distance and ADP restraints to assist convergence) 
is a best approximation, as the crown containing O6-O10 is most 
definitely further disordered but the data did not permit further 
deconvolution in this region of the electro-density map. As such, 
no claims are being made about bond distances in the cation. 
However, overall, what this experiment renders is unambiguous 
assignment of this salt.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Na1-O2 \\sim Na1-O2A
 with sigma of 0.02
 O5-C37 \\sim O5A-C37A
 with sigma of 0.04
 Na1-O1 \\sim Na1-O1A
 with sigma of 0.02
 Na1-O3 \\sim Na1-O3A
 with sigma of 0.02
 Na1-O5 \\sim Na1-O5A
 with sigma of 0.02
 Na1-O4 \\sim Na1-O4A
 with sigma of 0.02
 O2-C32 \\sim O2A-C32A
 with sigma of 0.02
 O2-C33 \\sim O2A-C33A
 with sigma of 0.02
 C31-C40 \\sim C31A-C40A
 with sigma of 0.04
 O1-C31 \\sim O1A-C31A
 with sigma of 0.02
 O1-C40 \\sim O1A-C40A
 with sigma of 0.02
 O3-C36 \\sim O3A-C36A
 with sigma of 0.04
 O3-C35 \\sim O3A-C35A
 with sigma of 0.02
 O3-C34 \\sim O3A-C34A
 with sigma of 0.02
 O5-C38 \\sim O5A-C38A
 with sigma of 0.02
 O5-C39 \\sim O5A-C39A
 with sigma of 0.02
 C32-C31 \\sim C32A-C31A
 with sigma of 0.02
 O4-C37 \\sim O4A-C37A
 with sigma of 0.02
 O4-C38 \\sim O4A-C38A
 with sigma of 0.04
 O4-C36 \\sim O4A-C36A
 with sigma of 0.02
 C35-C34 \\sim C35A-C34A
 with sigma of 0.04
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C35-C36 \\sim C35A-C36A
 with sigma of 0.02
 O3-C33 \\sim O3A-C33A
 with sigma of 0.04
 C40-C39 \\sim C40A-C39A
 with sigma of 0.02
 O5-C40 \\sim O5A-C40A
 with sigma of 0.04
 C37-C38 \\sim C37A-C38A
 with sigma of 0.02
 C32-C33 \\sim C32A-C33A
 with sigma of 0.04
 O4-C35 \\sim O4A-C35A
 with sigma of 0.04
 Na1-C32 \\sim Na1-C32A
 with sigma of 0.04
 Na1-C31 \\sim Na1-C31A
 with sigma of 0.04
 Na1-C33 \\sim Na1-C33A
 with sigma of 0.04
 C37-C36 \\sim C37A-C36A
 with sigma of 0.04
 Na1-C35 \\sim Na1-C35A
 with sigma of 0.04
 Na1-C40 \\sim Na1-C40A
 with sigma of 0.04
 Na1-C37 \\sim Na1-C37A
 with sigma of 0.04
 Na1-C34 \\sim Na1-C34A
 with sigma of 0.04
 Na1-C36 \\sim Na1-C36A
 with sigma of 0.04
 Na1-C38 \\sim Na1-C38A
 with sigma of 0.04
 Na1-C39 \\sim Na1-C39A
 with sigma of 0.04
 O2-C31 \\sim O2A-C31A
 with sigma of 0.04
 O2-C34 \\sim O2A-C34A
 with sigma of 0.04
 C38-C39 \\sim C38A-C39A
 with sigma of 0.04
 O1-C32 \\sim O1A-C32A
 with sigma of 0.04
 O1-C39 \\sim O1A-C39A
 with sigma of 0.04
 O7-C43 \\sim O8-C44 \\sim O8-C45 \\sim O9-C47 \\sim O10-C48 \\sim O10-C49
\\sim O6-C50 \\sim O6-C41 \\sim O7-
 C42
 with sigma of 0.01
 C48-C47 \\sim C50-C49 \\sim C46-C45 \\sim C44-C43 \\sim C42-C41
 with sigma of 0.005
 O2A-C33A \\sim O2-C32 \\sim O2-C33 \\sim O3A-C34A \\sim O3A-C35A \\sim O3-C34
\\sim O3-C35 \\sim O4A-C36A
 \\sim O4A-C37A \\sim O5A-C38A \\sim O5A-C39A \\sim O5-C38 \\sim O5-C39 \\sim
O1A-C40A \\sim O1A-C31A \\sim O1-
 C40 \\sim O1-C31 \\sim O2A-C32A \\sim O4-C36 \\sim O4-C37
 with sigma of 0.005
 C42-O6 \\sim C42A-O6A
 with sigma of 0.04
 O7-C44 \\sim O7A-C44A
 with sigma of 0.04
 Na1-C42 \\sim Na1-C42A
 with sigma of 0.04
 Na1-C44 \\sim Na1-C44A
 with sigma of 0.04
 C47-O10 \\sim C47A-O10A
 with sigma of 0.04
 Na1-C46 \\sim Na1-C46A
 with sigma of 0.04
 O8-C43 \\sim O8A-C43A
 with sigma of 0.04
 C48-O9 \\sim C48A-O9A
 with sigma of 0.04
 C44-C45 \\sim C44A-C45A
 with sigma of 0.04
 Na1-O8 \\sim Na1-O8A
 with sigma of 0.02
 Na1-O7 \\sim Na1-O7A
 with sigma of 0.02
 Na1-O9 \\sim Na1-O9A
 with sigma of 0.02
 O8-C44 \\sim O8A-C44A
 with sigma of 0.02
 O8-C45 \\sim O8A-C45A
 with sigma of 0.02
 C42-O7 \\sim C42A-O7A
 with sigma of 0.02
 C42-C41 \\sim C42A-C41A
 with sigma of 0.02
 O7-C43 \\sim O7A-C43A
 with sigma of 0.02
 Na1-C47 \\sim Na1-C47A
 with sigma of 0.04
 Na1-C43 \\sim Na1-C43A
 with sigma of 0.04
 Na1-C45 \\sim Na1-C45A
 with sigma of 0.04
 O6-C41 \\sim O6A-C41A
 with sigma of 0.02
 O8-C46 \\sim O8A-C46A
 with sigma of 0.04
 O6-C50 \\sim O6A-C50A
 with sigma of 0.02
 C42-C43 \\sim C42A-C43A
 with sigma of 0.04
 C47-C48 \\sim C47A-C48A
 with sigma of 0.02
 C47-O9 \\sim C47A-O9A
 with sigma of 0.02
 O7-C41 \\sim O7A-C41A
 with sigma of 0.04
 C48-O10 \\sim C48A-O10A
 with sigma of 0.02
 O6-C49 \\sim O6A-C49A
 with sigma of 0.04
 C44-C43 \\sim C44A-C43A
 with sigma of 0.02
 C47-C46 \\sim C47A-C46A
 with sigma of 0.04
 C48-C49 \\sim C48A-C49A
 with sigma of 0.04
 C46-C45 \\sim C46A-C45A
 with sigma of 0.02
 C46-O9 \\sim C46A-O9A
 with sigma of 0.02
 C41-C50 \\sim C41A-C50A
 with sigma of 0.04
 C45-O9 \\sim C45A-O9A
 with sigma of 0.04
 C50-C49 \\sim C50A-C49A
 with sigma of 0.02
 C50-O10 \\sim C50A-O10A
 with sigma of 0.04
 C49-O10 \\sim C49A-O10A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O2 \\sim O1 \\sim O3 \\sim O5 \\sim C32 \\sim O4 \\sim C31 \\sim C33 \\sim C35
\\sim C40 \\sim C37 \\sim C34 \\sim C36 \\sim C38 \\sim C39 \\sim O2A \\sim O1A
\\sim O3A \\sim O5A \\sim C32A \\sim O4A \\sim C31A \\sim C33A \\sim C35A \\sim
C40A \\sim C37A \\sim C34A \\sim C36A \\sim C38A \\sim C39A: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.01 within 2A
O8 \\sim C42 \\sim O7 \\sim O6 \\sim C47 \\sim C48 \\sim C44 \\sim C43 \\sim
C46 \\sim C41 \\sim C45 \\sim C50 \\sim O9 \\sim C49 \\sim O10 \\sim O8A \\sim
C42A \\sim O7A \\sim O6A \\sim C47A \\sim C48A \\sim C44A \\sim C43A \\sim C46A
\\sim C41A \\sim C45A \\sim C50A \\sim O9A \\sim C49A \\sim O10A: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.01 within 2A
Na2 \\sim Na1: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.01 within 2A
4. Others
 Fixed Sof: Na1(0.67) O2(0.67) O1(0.67) O3(0.67) O5(0.67) C32(0.67) H32A(0.67)
 H32B(0.67) O4(0.67) C31(0.67) H31A(0.67) H31B(0.67) C33(0.67) H33A(0.67)
 H33B(0.67) C35(0.67) H35A(0.67) H35B(0.67) C40(0.67) H20(0.67) H24(0.67)
 C37(0.67) H37A(0.67) H37B(0.67) C34(0.67) H34A(0.67) H34B(0.67) C36(0.67)
 H36A(0.67) H36B(0.67) C38(0.67) H38A(0.67) H38B(0.67) C39(0.67) H1Y(0.67)
 H1Z(0.67) O8(0.67) C42(0.67) H42A(0.67) H42B(0.67) O7(0.67) O6(0.67) C47(0.67)
 H47A(0.67) H47B(0.67) C48(0.67) H48A(0.67) H48B(0.67) C44(0.67) H44A(0.67)
 H44B(0.67) C43(0.67) H43A(0.67) H43B(0.67) C46(0.67) H46A(0.67) H46B(0.67)
 C41(0.67) H41A(0.67) H41B(0.67) C45(0.67) H45A(0.67) H45B(0.67) C50(0.67)
 H50A(0.67) H50B(0.67) O9(0.67) C49(0.67) H49A(0.67) H49B(0.67) O10(0.67)
 O2A(0.33) O1A(0.33) O3A(0.33) O5A(0.33) C32A(0.33) H32C(0.33) H32D(0.33)
 O4A(0.33) C31A(0.33) H31C(0.33) H31D(0.33) C33A(0.33) H33C(0.33) H33D(0.33)
 C35A(0.33) H35C(0.33) H35D(0.33) C40A(0.33) H40A(0.33) H40B(0.33) C37A(0.33)
 H37C(0.33) H37D(0.33) C34A(0.33) H34C(0.33) H34D(0.33) C36A(0.33) H36C(0.33)
 H36D(0.33) C38A(0.33) H38C(0.33) H38D(0.33) C39A(0.33) H39A(0.33) H39B(0.33)
 O8A(0.33) C42A(0.33) H42C(0.33) H42D(0.33) O7A(0.33) O6A(0.33) C47A(0.33)
 H47C(0.33) H47D(0.33) C48A(0.33) H48C(0.33) H48D(0.33) C44A(0.33) H44C(0.33)
 H44D(0.33) C43A(0.33) H43C(0.33) H43D(0.33) C46A(0.33) H46C(0.33) H46D(0.33)
 C41A(0.33) H41C(0.33) H41D(0.33) C45A(0.33) H45C(0.33) H45D(0.33) C50A(0.33)
 H50C(0.33) H50D(0.33) O9A(0.33) C49A(0.33) H49C(0.33) H49D(0.33) O10A(0.33)
 Na2(0.33)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C28(H28), C14(H14), C25(H25)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C32(H32A,H32B), C31(H31A,H31B), C33(H33A,H33B),
 C35(H35A,H35B), C40(H20,H24), C37(H37A,H37B), C34(H34A,H34B), C36(H36A,H36B),
 C38(H38A,H38B), C39(H1Y,H1Z), C42(H42A,H42B), C47(H47A,H47B), C48(H48A,H48B),
 C44(H44A,H44B), C43(H43A,H43B), C46(H46A,H46B), C41(H41A,H41B), C45(H45A,H45B),
  C50(H50A,H50B), C49(H49A,H49B), C32A(H32C,H32D), C31A(H31C,H31D), C33A(H33C,
 H33D), C35A(H35C,H35D), C40A(H40A,H40B), C37A(H37C,H37D), C34A(H34C,H34D),
 C36A(H36C,H36D), C38A(H38C,H38D), C39A(H39A,H39B), C42A(H42C,H42D), C47A(H47C,
 H47D), C48A(H48C,H48D), C44A(H44C,H44D), C43A(H43C,H43D), C46A(H46C,H46D),
 C41A(H41C,H41D), C45A(H45C,H45D), C50A(H50C,H50D), C49A(H49C,H49D)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C21(H21), C23(H23), C9(H9), C8(H8), C22(H22)
5.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C18(H18A,H18B,H18C), C13(H13A,H13B,H13C), C27(H27A,H27B,
 H27C), C17(H17A,H17B,H17C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C30(H30A,H30B,
 H30C), C29(H29A,H29B,H29C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C26(H26A,
 H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cl1 Cl 0.67940(7) 0.57623(5) 0.73060(5) 0.0581(3) Uani 1 1 d . . . . .
Si1 Si 0.87197(8) 0.70125(6) 0.87373(6) 0.0578(3) Uani 1 1 d . . . . .
Si2 Si 0.80874(8) 0.54269(7) 0.96405(6) 0.0621(3) Uani 1 1 d . . . . .
Na1 Na 0.2949(2) 0.57309(16) 0.61633(19) 0.0584(8) Uani 0.67 1 d D U P A 1
N1 N 0.7795(2) 0.67197(15) 0.82913(16) 0.0473(7) Uani 1 1 d . . . . .
N2 N 0.7750(2) 0.53796(16) 0.87369(17) 0.0522(8) Uani 1 1 d . . . . .
C5 C 0.7200(3) 0.71709(18) 0.7936(2) 0.0501(9) Uani 1 1 d . . . . .
C6 C 0.7360(3) 0.74034(18) 0.7222(2) 0.0536(9) Uani 1 1 d . . . . .
C10 C 0.6435(3) 0.7369(2) 0.8292(2) 0.0573(10) Uani 1 1 d . . . . .
C19 C 0.7617(3) 0.4750(2) 0.8438(2) 0.0558(10) Uani 1 1 d . . . . .
O2 O 0.4130(3) 0.4944(2) 0.5995(2) 0.0643(11) Uani 0.67 1 d D U P A 1
C11 C 0.8156(3) 0.7205(2) 0.6803(2) 0.0587(10) Uani 1 1 d . . . . .
H11 H 0.8484 0.6874 0.7099 0.070 Uiso 1 1 calc R U . . .
C20 C 0.6800(3) 0.4423(2) 0.8495(2) 0.0637(11) Uani 1 1 d . . . . .
C24 C 0.8319(3) 0.4444(2) 0.8067(2) 0.0630(11) Uani 1 1 d . . . . .
C28 C 0.9198(3) 0.4766(2) 0.7999(2) 0.0678(12) Uani 1 1 d . . . . .
H28 H 0.9250 0.5099 0.8394 0.081 Uiso 1 1 calc R U . . .
C1 C 0.8848(3) 0.6715(3) 0.9695(2) 0.0690(12) Uani 1 1 d . . . . .
H1A H 0.9338 0.6957 0.9937 0.083 Uiso 1 1 calc R U . . .
H1B H 0.8302 0.6822 0.9956 0.083 Uiso 1 1 calc R U . . .
O1 O 0.4419(4) 0.6277(3) 0.5923(3) 0.0754(13) Uani 0.67 1 d D U P A 1
C14 C 0.6230(3) 0.7116(2) 0.9044(2) 0.0664(11) Uani 1 1 d . . . . .
H14 H 0.6772 0.6892 0.9239 0.080 Uiso 1 1 calc R U . . .
C7 C 0.6755(3) 0.7829(2) 0.6903(3) 0.0684(12) Uani 1 1 d . . . . .
H7 H 0.6864 0.7993 0.6428 0.082 Uiso 1 1 calc R U . . .
C21 C 0.6696(4) 0.3817(2) 0.8175(3) 0.0787(14) Uani 1 1 d . . . . .
H21 H 0.6147 0.3600 0.8213 0.094 Uiso 1 1 calc R U . . .
C25 C 0.6034(3) 0.4709(2) 0.8893(3) 0.0658(11) Uani 1 1 d . . . . .
H25 H 0.6223 0.5140 0.9085 0.079 Uiso 1 1 calc R U . . .
C12 C 0.7893(4) 0.6899(2) 0.6056(2) 0.0734(13) Uani 1 1 d . . . . .
H12A H 0.7483 0.6542 0.6133 0.110 Uiso 1 1 calc R U . . .
H12B H 0.8423 0.6738 0.5821 0.110 Uiso 1 1 calc R U . . .
H12C H 0.7606 0.7224 0.5742 0.110 Uiso 1 1 calc R U . . .
C2 C 0.9031(3) 0.5991(3) 0.9799(2) 0.0787(15) Uani 1 1 d . . . . .
H2A H 0.9263 0.5924 1.0305 0.094 Uiso 1 1 calc R U . . .
H2B H 0.9506 0.5867 0.9464 0.094 Uiso 1 1 calc R U . . .
C18 C 0.7203(3) 0.5710(3) 1.0270(2) 0.0749(13) Uani 1 1 d . . . . .
H18A H 0.6917 0.6095 1.0063 0.112 Uiso 1 1 calc R U . . .
H18B H 0.7469 0.5813 1.0751 0.112 Uiso 1 1 calc R U . . .
H18C H 0.6762 0.5369 1.0324 0.112 Uiso 1 1 calc R U . . .
C13 C 0.8779(4) 0.7771(2) 0.6684(3) 0.0751(13) Uani 1 1 d . . . . .
H13A H 0.8455 0.8121 0.6437 0.113 Uiso 1 1 calc R U . . .
H13B H 0.9267 0.7633 0.6380 0.113 Uiso 1 1 calc R U . . .
H13C H 0.9014 0.7923 0.7158 0.113 Uiso 1 1 calc R U . . .
O3 O 0.2511(4) 0.4610(3) 0.6643(3) 0.0889(16) Uani 0.67 1 d D U P A 1
C23 C 0.8168(4) 0.3832(2) 0.7760(3) 0.0775(14) Uani 1 1 d . . . . .
H23 H 0.8632 0.3624 0.7511 0.093 Uiso 1 1 calc R U . . .
C9 C 0.5838(3) 0.7781(2) 0.7935(3) 0.0688(12) Uani 1 1 d . . . . .
H9 H 0.5308 0.7899 0.8167 0.083 Uiso 1 1 calc R U . . .
C8 C 0.6008(4) 0.8020(2) 0.7249(3) 0.0726(13) Uani 1 1 d . . . . .
H8 H 0.5610 0.8315 0.7018 0.087 Uiso 1 1 calc R U . . .
C27 C 0.5218(3) 0.4809(3) 0.8401(3) 0.0794(14) Uani 1 1 d . . . . .
H27A H 0.5368 0.5085 0.7988 0.119 Uiso 1 1 calc R U . . .
H27B H 0.4753 0.5015 0.8682 0.119 Uiso 1 1 calc R U . . .
H27C H 0.5007 0.4391 0.8218 0.119 Uiso 1 1 calc R U . . .
C22 C 0.7363(4) 0.3526(2) 0.7810(3) 0.0846(16) Uani 1 1 d . . . . .
H22 H 0.7273 0.3115 0.7591 0.101 Uiso 1 1 calc R U . . .
C17 C 0.8469(4) 0.4623(3) 0.9982(3) 0.0844(16) Uani 1 1 d . . . . .
H17A H 0.7972 0.4320 0.9966 0.127 Uiso 1 1 calc R U . . .
H17B H 0.8695 0.4664 1.0487 0.127 Uiso 1 1 calc R U . . .
H17C H 0.8939 0.4463 0.9672 0.127 Uiso 1 1 calc R U . . .
C3 C 0.9772(3) 0.6779(3) 0.8283(3) 0.0757(14) Uani 1 1 d . . . . .
H3A H 0.9780 0.6312 0.8205 0.113 Uiso 1 1 calc R U . . .
H3B H 1.0278 0.6904 0.8597 0.113 Uiso 1 1 calc R U . . .
H3C H 0.9805 0.7000 0.7810 0.113 Uiso 1 1 calc R U . . .
O5 O 0.3306(4) 0.6724(3) 0.7018(3) 0.0946(17) Uani 0.67 1 d D U P A 1
C4 C 0.8696(4) 0.7904(3) 0.8828(3) 0.0792(14) Uani 1 1 d . . . . .
H4A H 0.8565 0.8097 0.8348 0.119 Uiso 1 1 calc R U . . .
H4B H 0.9272 0.8056 0.9013 0.119 Uiso 1 1 calc R U . . .
H4C H 0.8239 0.8027 0.9171 0.119 Uiso 1 1 calc R U . . .
C30 C 0.9263(4) 0.5115(3) 0.7261(3) 0.0844(16) Uani 1 1 d . . . . .
H30A H 0.9239 0.4799 0.6862 0.127 Uiso 1 1 calc R U . . .
H30B H 0.9823 0.5351 0.7248 0.127 Uiso 1 1 calc R U . . .
H30C H 0.8770 0.5418 0.7201 0.127 Uiso 1 1 calc R U . . .
C29 C 0.9981(4) 0.4301(3) 0.8102(3) 0.0964(19) Uani 1 1 d . . . . .
H29A H 0.9929 0.4071 0.8567 0.145 Uiso 1 1 calc R U . . .
H29B H 1.0535 0.4545 0.8106 0.145 Uiso 1 1 calc R U . . .
H29C H 0.9977 0.3991 0.7698 0.145 Uiso 1 1 calc R U . . .
C15 C 0.5494(4) 0.6622(3) 0.9000(3) 0.0891(16) Uani 1 1 d . . . . .
H15A H 0.4935 0.6837 0.8872 0.134 Uiso 1 1 calc R U . . .
H15B H 0.5445 0.6408 0.9475 0.134 Uiso 1 1 calc R U . . .
H15C H 0.5626 0.6302 0.8624 0.134 Uiso 1 1 calc R U . . .
C16 C 0.5997(4) 0.7640(3) 0.9595(3) 0.0917(17) Uani 1 1 d . . . . .
H16A H 0.6474 0.7959 0.9623 0.138 Uiso 1 1 calc R U . . .
H16B H 0.5923 0.7446 1.0078 0.138 Uiso 1 1 calc R U . . .
H16C H 0.5446 0.7851 0.9436 0.138 Uiso 1 1 calc R U . . .
C26 C 0.5791(4) 0.4287(3) 0.9557(3) 0.0922(18) Uani 1 1 d . . . . .
H26A H 0.5570 0.3869 0.9384 0.138 Uiso 1 1 calc R U . . .
H26B H 0.5333 0.4503 0.9836 0.138 Uiso 1 1 calc R U . . .
H26C H 0.6317 0.4222 0.9873 0.138 Uiso 1 1 calc R U . . .
C32 C 0.4979(4) 0.5221(4) 0.6093(6) 0.076(2) Uani 0.67 1 d D U P A 1
H32A H 0.5425 0.4917 0.5908 0.091 Uiso 0.67 1 calc R U P A 1
H32B H 0.5103 0.5283 0.6623 0.091 Uiso 0.67 1 calc R U P A 1
Be1 Be 0.7516(3) 0.5971(2) 0.8201(3) 0.0475(11) Uani 1 1 d . . . . .
O4 O 0.2847(5) 0.5560(3) 0.7585(3) 0.1100(19) Uani 0.67 1 d D U P A 1
C31 C 0.5072(7) 0.5826(5) 0.5727(7) 0.088(3) Uani 0.67 1 d D U P A 1
H31A H 0.5663 0.6006 0.5848 0.106 Uiso 0.67 1 calc R U P A 1
H31B H 0.5033 0.5754 0.5191 0.106 Uiso 0.67 1 calc R U P A 1
C33 C 0.4015(7) 0.4346(3) 0.6348(6) 0.083(3) Uani 0.67 1 d D U P A 1
H33A H 0.4213 0.4379 0.6868 0.099 Uiso 0.67 1 calc R U P A 1
H33B H 0.4377 0.4012 0.6111 0.099 Uiso 0.67 1 calc R U P A 1
C35 C 0.2515(10) 0.4483(5) 0.7403(4) 0.101(3) Uani 0.67 1 d D U P A 1
H35A H 0.3120 0.4379 0.7587 0.121 Uiso 0.67 1 calc R U P A 1
H35B H 0.2120 0.4118 0.7513 0.121 Uiso 0.67 1 calc R U P A 1
C40 C 0.4769(6) 0.6708(4) 0.6452(5) 0.088(2) Uani 0.67 1 d D U P A 1
H20 H 0.5205 0.7000 0.6231 0.106 Uiso 0.67 1 calc R U P A 1
H24 H 0.5064 0.6470 0.6860 0.106 Uiso 0.67 1 calc R U P A 1
C37 C 0.2691(12) 0.6128(5) 0.7988(7) 0.136(4) Uani 0.67 1 d D U P A 1
H37A H 0.2702 0.6042 0.8522 0.163 Uiso 0.67 1 calc R U P A 1
H37B H 0.2116 0.6324 0.7844 0.163 Uiso 0.67 1 calc R U P A 1
C34 C 0.3072(5) 0.4162(3) 0.6302(5) 0.084(2) Uani 0.67 1 d D U P A 1
H34A H 0.2888 0.4120 0.5781 0.100 Uiso 0.67 1 calc R U P A 1
H34B H 0.3000 0.3736 0.6536 0.100 Uiso 0.67 1 calc R U P A 1
C36 C 0.2176(7) 0.5118(5) 0.7757(6) 0.107(3) Uani 0.67 1 d D U P A 1
H36A H 0.1599 0.5250 0.7539 0.128 Uiso 0.67 1 calc R U P A 1
H36B H 0.2122 0.5071 0.8293 0.128 Uiso 0.67 1 calc R U P A 1
C38 C 0.3510(9) 0.6585(6) 0.7762(4) 0.117(3) Uani 0.67 1 d D U P A 1
H38A H 0.3533 0.6982 0.8061 0.140 Uiso 0.67 1 calc R U P A 1
H38B H 0.4080 0.6355 0.7816 0.140 Uiso 0.67 1 calc R U P A 1
C39 C 0.4007(9) 0.7074(5) 0.6715(8) 0.114(3) Uani 0.67 1 d D U P A 1
H1Y H 0.4229 0.7383 0.7090 0.137 Uiso 0.67 1 calc R U P A 1
H1Z H 0.3763 0.7329 0.6300 0.137 Uiso 0.67 1 calc R U P A 1
O8 O 0.1306(4) 0.6020(3) 0.6139(3) 0.0991(18) Uani 0.67 1 d D U P A 1
C42 C 0.2537(10) 0.5107(6) 0.4465(6) 0.110(3) Uani 0.67 1 d D U P A 1
H42A H 0.3110 0.4886 0.4548 0.132 Uiso 0.67 1 calc R U P A 1
H42B H 0.2169 0.4815 0.4155 0.132 Uiso 0.67 1 calc R U P A 1
O7 O 0.2135(5) 0.5130(4) 0.5149(4) 0.119(2) Uani 0.67 1 d D U P A 1
O6 O 0.3249(6) 0.6021(5) 0.4464(6) 0.145(3) Uani 0.67 1 d D U P A 1
C47 C 0.1405(10) 0.7846(5) 0.5402(8) 0.152(4) Uani 0.67 1 d D U P A 1
H47A H 0.1805 0.8023 0.5790 0.183 Uiso 0.67 1 calc R U P A 1
H47B H 0.0939 0.8170 0.5297 0.183 Uiso 0.67 1 calc R U P A 1
C48 C 0.1880(10) 0.7745(7) 0.4775(8) 0.163(4) Uani 0.67 1 d D U P A 1
H48A H 0.1477 0.7587 0.4379 0.195 Uiso 0.67 1 calc R U P A 1
H48B H 0.2136 0.8158 0.4613 0.195 Uiso 0.67 1 calc R U P A 1
C44 C 0.0900(9) 0.5795(7) 0.5493(7) 0.150(4) Uani 0.67 1 d D U P A 1
H44A H 0.0278 0.5697 0.5604 0.180 Uiso 0.67 1 calc R U P A 1
H44B H 0.0889 0.6156 0.5140 0.180 Uiso 0.67 1 calc R U P A 1
C43 C 0.1235(6) 0.5264(7) 0.5135(8) 0.147(3) Uani 0.67 1 d D U P A 1
H43A H 0.1046 0.5302 0.4614 0.177 Uiso 0.67 1 calc R U P A 1
H43B H 0.0934 0.4880 0.5332 0.177 Uiso 0.67 1 calc R U P A 1
C46 C 0.1269(6) 0.7133(6) 0.6419(6) 0.109(3) Uani 0.67 1 d D U P A 1
H46A H 0.1917 0.7164 0.6499 0.131 Uiso 0.67 1 calc R U P A 1
H46B H 0.0980 0.7433 0.6760 0.131 Uiso 0.67 1 calc R U P A 1
C41 C 0.2711(7) 0.5640(5) 0.4035(5) 0.106(3) Uani 0.67 1 d D U P A 1
H41A H 0.3011 0.5511 0.3583 0.128 Uiso 0.67 1 calc R U P A 1
H41B H 0.2157 0.5869 0.3898 0.128 Uiso 0.67 1 calc R U P A 1
C45 C 0.0987(8) 0.6514(5) 0.6531(6) 0.121(3) Uani 0.67 1 d D U P A 1
H45A H 0.1106 0.6413 0.7055 0.145 Uiso 0.67 1 calc R U P A 1
H45B H 0.0337 0.6513 0.6456 0.145 Uiso 0.67 1 calc R U P A 1
C50 C 0.3486(10) 0.6619(7) 0.4219(11) 0.157(4) Uani 0.67 1 d D U P A 1
H50A H 0.3684 0.6573 0.3709 0.188 Uiso 0.67 1 calc R U P A 1
H50B H 0.4002 0.6766 0.4519 0.188 Uiso 0.67 1 calc R U P A 1
O9 O 0.1022(6) 0.7293(5) 0.5653(5) 0.151(3) Uani 0.67 1 d D U P A 1
C49 C 0.2853(11) 0.7097(8) 0.4228(7) 0.167(4) Uani 0.67 1 d D U P A 1
H49A H 0.3095 0.7477 0.3973 0.201 Uiso 0.67 1 calc R U P A 1
H49B H 0.2337 0.6946 0.3933 0.201 Uiso 0.67 1 calc R U P A 1
O10 O 0.2550(7) 0.7304(5) 0.4892(6) 0.174(3) Uani 0.67 1 d D U P A 1
O2A O 0.4445(8) 0.5371(6) 0.5733(7) 0.103(3) Uani 0.33 1 d D U P B 2
O1A O 0.4097(8) 0.6629(6) 0.6160(8) 0.100(3) Uani 0.33 1 d D U P B 2
O3A O 0.3595(8) 0.4752(6) 0.6788(8) 0.113(3) Uani 0.33 1 d D U P B 2
O5A O 0.3002(11) 0.6463(8) 0.7355(8) 0.129(4) Uani 0.33 1 d D U P B 2
C32A C 0.4993(14) 0.5902(8) 0.5580(14) 0.086(4) Uani 0.33 1 d D U P B 2
H32C H 0.4806 0.6088 0.5101 0.103 Uiso 0.33 1 calc R U P B 2
H32D H 0.5609 0.5749 0.5537 0.103 Uiso 0.33 1 calc R U P B 2
O4A O 0.2075(9) 0.5252(7) 0.7309(7) 0.114(3) Uani 0.33 1 d D U P B 2
C31A C 0.4972(9) 0.6400(9) 0.6130(12) 0.099(4) Uani 0.33 1 d D U P B 2
H31C H 0.5164 0.6224 0.6612 0.119 Uiso 0.33 1 calc R U P B 2
H31D H 0.5375 0.6755 0.6002 0.119 Uiso 0.33 1 calc R U P B 2
C33A C 0.4944(11) 0.4976(9) 0.6218(12) 0.088(4) Uani 0.33 1 d D U P B 2
H33C H 0.5127 0.5209 0.6671 0.106 Uiso 0.33 1 calc R U P B 2
H33D H 0.5471 0.4794 0.5984 0.106 Uiso 0.33 1 calc R U P B 2
C35A C 0.2859(12) 0.4339(9) 0.6855(13) 0.111(4) Uani 0.33 1 d D U P B 2
H35C H 0.3036 0.3887 0.6947 0.133 Uiso 0.33 1 calc R U P B 2
H35D H 0.2449 0.4362 0.6425 0.133 Uiso 0.33 1 calc R U P B 2
C40A C 0.397(2) 0.7152(8) 0.6641(12) 0.107(5) Uani 0.33 1 d D U P B 2
H40A H 0.3458 0.7418 0.6485 0.128 Uiso 0.33 1 calc R U P B 2
H40B H 0.4504 0.7427 0.6683 0.128 Uiso 0.33 1 calc R U P B 2
C37A C 0.2028(14) 0.5745(9) 0.7838(10) 0.122(4) Uani 0.33 1 d D U P B 2
H37C H 0.1811 0.5558 0.8298 0.146 Uiso 0.33 1 calc R U P B 2
H37D H 0.1591 0.6069 0.7665 0.146 Uiso 0.33 1 calc R U P B 2
C34A C 0.4256(13) 0.4470(9) 0.6361(15) 0.092(4) Uani 0.33 1 d D U P B 2
H34C H 0.3996 0.4312 0.5891 0.110 Uiso 0.33 1 calc R U P B 2
H34D H 0.4529 0.4101 0.6625 0.110 Uiso 0.33 1 calc R U P B 2
C36A C 0.246(2) 0.4673(10) 0.7561(13) 0.107(4) Uani 0.33 1 d D U P B 2
H36C H 0.2016 0.4392 0.7783 0.129 Uiso 0.33 1 calc R U P B 2
H36D H 0.2937 0.4761 0.7931 0.129 Uiso 0.33 1 calc R U P B 2
C38A C 0.2966(19) 0.6107(11) 0.8014(10) 0.120(5) Uani 0.33 1 d D U P B 2
H38C H 0.2942 0.6388 0.8450 0.145 Uiso 0.33 1 calc R U P B 2
H38D H 0.3463 0.5800 0.8071 0.145 Uiso 0.33 1 calc R U P B 2
C39A C 0.3806(14) 0.6808(12) 0.7336(12) 0.125(5) Uani 0.33 1 d D U P B 2
H39A H 0.4298 0.6502 0.7431 0.150 Uiso 0.33 1 calc R U P B 2
H39B H 0.3817 0.7126 0.7739 0.150 Uiso 0.33 1 calc R U P B 2
O8A O 0.1784(8) 0.5055(7) 0.5494(6) 0.096(3) Uani 0.33 1 d D U P B 2
C42A C 0.2723(18) 0.6287(10) 0.4358(14) 0.142(5) Uani 0.33 1 d D U P B 2
H42C H 0.2353 0.6166 0.3925 0.170 Uiso 0.33 1 calc R U P B 2
H42D H 0.2316 0.6471 0.4718 0.170 Uiso 0.33 1 calc R U P B 2
O7A O 0.3034(12) 0.5703(9) 0.4665(7) 0.113(4) Uani 0.33 1 d D U P B 2
O6A O 0.3412(13) 0.7230(11) 0.4672(13) 0.169(5) Uani 0.33 1 d D U P B 2
C47A C 0.0664(14) 0.7113(12) 0.5857(18) 0.155(5) Uani 0.33 1 d D U P B 2
H47C H 0.0272 0.7434 0.6083 0.186 Uiso 0.33 1 calc R U P B 2
H47D H 0.0638 0.7178 0.5320 0.186 Uiso 0.33 1 calc R U P B 2
C48A C 0.1570(16) 0.7203(15) 0.6134(14) 0.143(5) Uani 0.33 1 d D U P B 2
H48C H 0.1576 0.7547 0.6509 0.172 Uiso 0.33 1 calc R U P B 2
H48D H 0.1772 0.6801 0.6375 0.172 Uiso 0.33 1 calc R U P B 2
C44A C 0.1765(11) 0.4996(11) 0.4670(8) 0.100(4) Uani 0.33 1 d D U P B 2
H44C H 0.1553 0.4565 0.4515 0.120 Uiso 0.33 1 calc R U P B 2
H44D H 0.1375 0.5327 0.4444 0.120 Uiso 0.33 1 calc R U P B 2
C43A C 0.2677(16) 0.5094(12) 0.4465(14) 0.104(5) Uani 0.33 1 d D U P B 2
H43C H 0.3047 0.4754 0.4697 0.125 Uiso 0.33 1 calc R U P B 2
H43D H 0.2714 0.5043 0.3928 0.125 Uiso 0.33 1 calc R U P B 2
C46A C 0.0575(14) 0.5828(10) 0.5795(13) 0.124(5) Uani 0.33 1 d D U P B 2
H46C H -0.0046 0.5682 0.5743 0.149 Uiso 0.33 1 calc R U P B 2
H46D H 0.0733 0.5938 0.5288 0.149 Uiso 0.33 1 calc R U P B 2
C41A C 0.323(2) 0.6785(12) 0.4139(18) 0.154(5) Uani 0.33 1 d D U P B 2
H41C H 0.2931 0.7002 0.3720 0.185 Uiso 0.33 1 calc R U P B 2
H41D H 0.3798 0.6610 0.3964 0.185 Uiso 0.33 1 calc R U P B 2
C45A C 0.0955(8) 0.5216(8) 0.5807(8) 0.084(3) Uani 0.33 1 d D U P B 2
H45C H 0.0512 0.4924 0.5576 0.101 Uiso 0.33 1 calc R U P B 2
H45D H 0.1005 0.5089 0.6329 0.101 Uiso 0.33 1 calc R U P B 2
C50A C 0.294(2) 0.7794(13) 0.4639(16) 0.176(5) Uani 0.33 1 d D U P B 2
H50C H 0.2560 0.7803 0.4188 0.211 Uiso 0.33 1 calc R U P B 2
H50D H 0.3345 0.8166 0.4628 0.211 Uiso 0.33 1 calc R U P B 2
O9A O 0.0377(11) 0.6486(9) 0.6027(11) 0.162(4) Uani 0.33 1 d D U P B 2
C49A C 0.242(2) 0.7831(12) 0.5249(16) 0.158(5) Uani 0.33 1 d D U P B 2
H49C H 0.2750 0.8106 0.5602 0.190 Uiso 0.33 1 calc R U P B 2
H49D H 0.1890 0.8082 0.5092 0.190 Uiso 0.33 1 calc R U P B 2
O10A O 0.2122(10) 0.7354(7) 0.5629(9) 0.115(3) Uani 0.33 1 d D U P B 2
Na2 Na 0.2740(4) 0.5980(3) 0.5948(4) 0.0555(15) Uani 0.33 1 d . U P B 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
Cl1 Be1 1.990(5) . ?
Si1 N1 1.713(3) . ?
Si1 C1 1.861(5) . ?
Si1 C3 1.879(5) . ?
Si1 C4 1.859(5) . ?
Si2 N2 1.717(3) . ?
Si2 C2 1.864(6) . ?
Si2 C18 1.882(5) . ?
Si2 C17 1.869(5) . ?
Na1 O2 2.449(6) . ?
Na1 O1 2.547(6) . ?
Na1 O3 2.581(6) . ?
Na1 O5 2.634(7) . ?
Na1 O4 2.630(7) . ?
Na1 O8 2.559(7) . ?
Na1 O7 2.528(8) . ?
N1 C5 1.441(5) . ?
N1 Be1 1.618(6) . ?
N2 C19 1.430(5) . ?
N2 Be1 1.604(6) . ?
C5 C6 1.418(5) . ?
C5 C10 1.406(6) . ?
C6 C11 1.503(6) . ?
C6 C7 1.389(6) . ?
C10 C14 1.511(6) . ?
C10 C9 1.394(6) . ?
C19 C20 1.417(6) . ?
C19 C24 1.425(6) . ?
O2 C32 1.415(4) . ?
O2 C33 1.412(5) . ?
C11 H11 1.0000 . ?
C11 C12 1.547(6) . ?
C11 C13 1.527(6) . ?
C20 C21 1.395(7) . ?
C20 C25 1.508(6) . ?
C24 C28 1.498(7) . ?
C24 C23 1.405(7) . ?
C28 H28 1.0000 . ?
C28 C30 1.536(6) . ?
C28 C29 1.537(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.541(7) . ?
O1 C31 1.415(5) . ?
O1 C40 1.410(4) . ?
C14 H14 1.0000 . ?
C14 C15 1.515(7) . ?
C14 C16 1.529(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.369(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.366(7) . ?
C25 H25 1.0000 . ?
C25 C27 1.522(7) . ?
C25 C26 1.548(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
O3 C35 1.412(5) . ?
O3 C34 1.416(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.381(8) . ?
C9 H9 0.9500 . ?
C9 C8 1.378(7) . ?
C8 H8 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C22 H22 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O5 C38 1.414(5) . ?
O5 C39 1.412(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.432(13) . ?
O4 C37 1.414(5) . ?
O4 C36 1.411(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.479(12) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.561(14) . ?
C40 H20 0.9900 . ?
C40 H24 0.9900 . ?
C40 C39 1.473(14) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.624(19) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H1Y 0.9900 . ?
C39 H1Z 0.9900 . ?
O8 C44 1.395(7) . ?
O8 C45 1.349(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 O7 1.405(8) . ?
C42 C41 1.386(8) . ?
O7 C43 1.390(7) . ?
O6 C41 1.367(7) . ?
O6 C50 1.371(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.385(8) . ?
C47 O9 1.371(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 O10 1.378(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.384(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.372(8) . ?
C46 O9 1.478(13) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.381(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 O10 1.377(8) . ?
O2A C32A 1.413(5) . ?
O2A C33A 1.413(5) . ?
O2A Na2 2.910(13) . ?
O1A C31A 1.411(5) . ?
O1A C40A 1.412(5) . ?
O1A Na2 2.479(13) . ?
O3A C35A 1.413(5) . ?
O3A C34A 1.412(5) . ?
O5A C38A 1.414(5) . ?
O5A C39A 1.414(5) . ?
O5A Na2 2.779(15) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C32A C31A 1.44(2) . ?
O4A C37A 1.411(5) . ?
O4A C36A 1.412(5) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C33A C34A 1.51(2) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C35A C36A 1.59(2) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C40A C39A 1.48(2) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A C38A 1.63(3) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
O8A C44A 1.509(14) . ?
O8A C45A 1.432(14) . ?
O8A Na2 2.533(15) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C42A O7A 1.412(18) . ?
C42A C41A 1.356(19) . ?
O7A C43A 1.420(18) . ?
O7A Na2 2.464(16) . ?
O6A C41A 1.36(2) . ?
O6A C50A 1.376(19) . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C47A C48A 1.46(2) . ?
C47A O9A 1.411(18) . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C48A O10A 1.299(17) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C44A C43A 1.455(19) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C46A C45A 1.396(17) . ?
C46A O9A 1.463(17) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
C50A C49A 1.382(19) . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C49A O10A 1.297(18) . ?

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
N1 Si1 C1 113.15(19) . . ?
N1 Si1 C3 112.98(19) . . ?
N1 Si1 C4 112.2(2) . . ?
C1 Si1 C3 105.1(2) . . ?
C4 Si1 C1 104.4(2) . . ?
C4 Si1 C3 108.3(3) . . ?
N2 Si2 C2 113.07(19) . . ?
N2 Si2 C18 114.0(2) . . ?
N2 Si2 C17 110.5(2) . . ?
C2 Si2 C18 105.3(2) . . ?
C2 Si2 C17 106.3(3) . . ?
C17 Si2 C18 107.1(2) . . ?
O2 Na1 O1 68.36(18) . . ?
O2 Na1 O3 68.64(17) . . ?
O2 Na1 O5 117.3(2) . . ?
O2 Na1 O4 95.5(2) . . ?
O2 Na1 O8 150.2(2) . . ?
O2 Na1 O7 85.5(2) . . ?
O1 Na1 O3 134.0(2) . . ?
O1 Na1 O5 65.6(2) . . ?
O1 Na1 O4 107.8(2) . . ?
O1 Na1 O8 138.3(2) . . ?
O3 Na1 O5 123.7(2) . . ?
O3 Na1 O4 61.3(2) . . ?
O4 Na1 O5 62.4(2) . . ?
O8 Na1 O3 87.6(2) . . ?
O8 Na1 O5 90.6(2) . . ?
O8 Na1 O4 88.1(2) . . ?
O7 Na1 O1 120.3(2) . . ?
O7 Na1 O3 71.3(3) . . ?
O7 Na1 O5 155.4(3) . . ?
O7 Na1 O4 128.1(3) . . ?
O7 Na1 O8 69.4(2) . . ?
C5 N1 Si1 118.4(3) . . ?
C5 N1 Be1 114.9(3) . . ?
Be1 N1 Si1 126.7(3) . . ?
C19 N2 Si2 117.1(2) . . ?
C19 N2 Be1 116.2(3) . . ?
Be1 N2 Si2 126.7(3) . . ?
C6 C5 N1 121.1(3) . . ?
C10 C5 N1 119.7(3) . . ?
C10 C5 C6 119.2(4) . . ?
C5 C6 C11 122.3(4) . . ?
C7 C6 C5 118.4(4) . . ?
C7 C6 C11 119.3(4) . . ?
C5 C10 C14 120.6(4) . . ?
C9 C10 C5 119.7(4) . . ?
C9 C10 C14 119.6(4) . . ?
C20 C19 N2 121.6(4) . . ?
C20 C19 C24 119.0(4) . . ?
C24 C19 N2 119.4(4) . . ?
C32 O2 Na1 112.1(5) . . ?
C33 O2 Na1 115.5(5) . . ?
C33 O2 C32 115.0(6) . . ?
C6 C11 H11 107.9 . . ?
C6 C11 C12 111.8(4) . . ?
C6 C11 C13 111.6(4) . . ?
C12 C11 H11 107.9 . . ?
C13 C11 H11 107.9 . . ?
C13 C11 C12 109.6(3) . . ?
C19 C20 C25 122.1(4) . . ?
C21 C20 C19 119.4(4) . . ?
C21 C20 C25 118.5(4) . . ?
C19 C24 C28 121.0(4) . . ?
C23 C24 C19 118.5(5) . . ?
C23 C24 C28 120.4(4) . . ?
C24 C28 H28 107.5 . . ?
C24 C28 C30 111.2(4) . . ?
C24 C28 C29 113.1(4) . . ?
C30 C28 H28 107.5 . . ?
C30 C28 C29 109.6(4) . . ?
C29 C28 H28 107.5 . . ?
Si1 C1 H1A 108.1 . . ?
Si1 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
C2 C1 Si1 116.9(3) . . ?
C2 C1 H1A 108.1 . . ?
C2 C1 H1B 108.1 . . ?
C31 O1 Na1 111.6(6) . . ?
C40 O1 Na1 118.6(5) . . ?
C40 O1 C31 110.0(8) . . ?
C10 C14 H14 107.4 . . ?
C10 C14 C15 110.8(4) . . ?
C10 C14 C16 114.0(4) . . ?
C15 C14 H14 107.4 . . ?
C15 C14 C16 109.6(4) . . ?
C16 C14 H14 107.4 . . ?
C6 C7 H7 118.9 . . ?
C8 C7 C6 122.3(4) . . ?
C8 C7 H7 118.9 . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.8(5) . . ?
C22 C21 H21 119.1 . . ?
C20 C25 H25 107.7 . . ?
C20 C25 C27 113.1(4) . . ?
C20 C25 C26 110.9(4) . . ?
C27 C25 H25 107.7 . . ?
C27 C25 C26 109.5(4) . . ?
C26 C25 H25 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C2 H2A 108.0 . . ?
Si2 C2 H2B 108.0 . . ?
C1 C2 Si2 117.4(3) . . ?
C1 C2 H2A 108.0 . . ?
C1 C2 H2B 108.0 . . ?
H2A C2 H2B 107.2 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C35 O3 Na1 120.5(6) . . ?
C35 O3 C34 108.8(7) . . ?
C34 O3 Na1 106.3(4) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 C24 121.6(5) . . ?
C22 C23 H23 119.2 . . ?
C10 C9 H9 119.6 . . ?
C8 C9 C10 120.8(5) . . ?
C8 C9 H9 119.6 . . ?
C7 C8 C9 119.5(4) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C22 C23 119.6(5) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C38 O5 Na1 116.4(6) . . ?
C39 O5 Na1 108.3(6) . . ?
C39 O5 C38 109.6(10) . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C32 H32A 108.9 . . ?
O2 C32 H32B 108.9 . . ?
O2 C32 C31 113.4(8) . . ?
H32A C32 H32B 107.7 . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
N1 Be1 Cl1 115.4(3) . . ?
N2 Be1 Cl1 116.2(3) . . ?
N2 Be1 N1 128.4(4) . . ?
C37 O4 Na1 114.6(7) . . ?
C36 O4 Na1 111.7(6) . . ?
C36 O4 C37 107.2(9) . . ?
O1 C31 C32 112.7(8) . . ?
O1 C31 H31A 109.1 . . ?
O1 C31 H31B 109.1 . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
O2 C33 H33A 109.8 . . ?
O2 C33 H33B 109.8 . . ?
O2 C33 C34 109.4(7) . . ?
H33A C33 H33B 108.2 . . ?
C34 C33 H33A 109.8 . . ?
C34 C33 H33B 109.8 . . ?
O3 C35 H35A 110.8 . . ?
O3 C35 H35B 110.8 . . ?
O3 C35 C36 104.9(7) . . ?
H35A C35 H35B 108.8 . . ?
C36 C35 H35A 110.8 . . ?
C36 C35 H35B 110.8 . . ?
O1 C40 H20 110.6 . . ?
O1 C40 H24 110.6 . . ?
O1 C40 C39 105.5(9) . . ?
H20 C40 H24 108.8 . . ?
C39 C40 H20 110.6 . . ?
C39 C40 H24 110.6 . . ?
O4 C37 H37A 111.3 . . ?
O4 C37 H37B 111.3 . . ?
O4 C37 C38 102.4(9) . . ?
H37A C37 H37B 109.2 . . ?
C38 C37 H37A 111.3 . . ?
C38 C37 H37B 111.3 . . ?
O3 C34 C33 113.3(7) . . ?
O3 C34 H34A 108.9 . . ?
O3 C34 H34B 108.9 . . ?
C33 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
O4 C36 C35 102.1(9) . . ?
O4 C36 H36A 111.3 . . ?
O4 C36 H36B 111.3 . . ?
C35 C36 H36A 111.3 . . ?
C35 C36 H36B 111.3 . . ?
H36A C36 H36B 109.2 . . ?
O5 C38 C37 102.4(10) . . ?
O5 C38 H38A 111.3 . . ?
O5 C38 H38B 111.3 . . ?
C37 C38 H38A 111.3 . . ?
C37 C38 H38B 111.3 . . ?
H38A C38 H38B 109.2 . . ?
O5 C39 C40 117.8(9) . . ?
O5 C39 H1Y 107.9 . . ?
O5 C39 H1Z 107.9 . . ?
C40 C39 H1Y 107.9 . . ?
C40 C39 H1Z 107.9 . . ?
H1Y C39 H1Z 107.2 . . ?
C44 O8 Na1 110.0(6) . . ?
C45 O8 Na1 122.1(7) . . ?
C45 O8 C44 123.3(9) . . ?
H42A C42 H42B 106.3 . . ?
O7 C42 H42A 106.1 . . ?
O7 C42 H42B 106.1 . . ?
C41 C42 H42A 106.1 . . ?
C41 C42 H42B 106.1 . . ?
C41 C42 O7 124.7(11) . . ?
C42 O7 Na1 117.0(8) . . ?
C43 O7 Na1 111.9(7) . . ?
C43 O7 C42 116.0(10) . . ?
C41 O6 C50 119.7(13) . . ?
H47A C47 H47B 107.8 . . ?
C48 C47 H47A 109.1 . . ?
C48 C47 H47B 109.1 . . ?
O9 C47 H47A 109.1 . . ?
O9 C47 H47B 109.1 . . ?
O9 C47 C48 112.5(12) . . ?
C47 C48 H48A 109.3 . . ?
C47 C48 H48B 109.3 . . ?
H48A C48 H48B 108.0 . . ?
O10 C48 C47 111.6(11) . . ?
O10 C48 H48A 109.3 . . ?
O10 C48 H48B 109.3 . . ?
O8 C44 H44A 107.2 . . ?
O8 C44 H44B 107.2 . . ?
H44A C44 H44B 106.8 . . ?
C43 C44 O8 120.5(11) . . ?
C43 C44 H44A 107.2 . . ?
C43 C44 H44B 107.2 . . ?
O7 C43 H43A 107.0 . . ?
O7 C43 H43B 107.0 . . ?
C44 C43 O7 121.5(11) . . ?
C44 C43 H43A 107.0 . . ?
C44 C43 H43B 107.0 . . ?
H43A C43 H43B 106.7 . . ?
H46A C46 H46B 108.7 . . ?
C45 C46 H46A 110.5 . . ?
C45 C46 H46B 110.5 . . ?
C45 C46 O9 106.2(10) . . ?
O9 C46 H46A 110.5 . . ?
O9 C46 H46B 110.5 . . ?
C42 C41 H41A 110.8 . . ?
C42 C41 H41B 110.8 . . ?
O6 C41 C42 104.9(11) . . ?
O6 C41 H41A 110.8 . . ?
O6 C41 H41B 110.8 . . ?
H41A C41 H41B 108.8 . . ?
O8 C45 C46 121.1(10) . . ?
O8 C45 H45A 107.1 . . ?
O8 C45 H45B 107.1 . . ?
C46 C45 H45A 107.1 . . ?
C46 C45 H45B 107.1 . . ?
H45A C45 H45B 106.8 . . ?
O6 C50 H50A 108.0 . . ?
O6 C50 H50B 108.0 . . ?
O6 C50 C49 117.4(14) . . ?
H50A C50 H50B 107.2 . . ?
C49 C50 H50A 108.0 . . ?
C49 C50 H50B 108.0 . . ?
C47 O9 C46 114.0(11) . . ?
C50 C49 H49A 107.6 . . ?
C50 C49 H49B 107.6 . . ?
H49A C49 H49B 107.0 . . ?
O10 C49 C50 118.9(14) . . ?
O10 C49 H49A 107.6 . . ?
O10 C49 H49B 107.6 . . ?
C49 O10 C48 109.4(11) . . ?
C32A O2A Na2 102.4(11) . . ?
C33A O2A C32A 105.6(15) . . ?
C33A O2A Na2 129.0(12) . . ?
C31A O1A C40A 115.2(16) . . ?
C31A O1A Na2 125.8(10) . . ?
C40A O1A Na2 113.0(13) . . ?
C34A O3A C35A 111.7(14) . . ?
C38A O5A C39A 109.8(15) . . ?
C38A O5A Na2 126.2(12) . . ?
C39A O5A Na2 105.1(11) . . ?
O2A C32A H32C 108.9 . . ?
O2A C32A H32D 108.9 . . ?
O2A C32A C31A 113.4(15) . . ?
H32C C32A H32D 107.7 . . ?
C31A C32A H32C 108.9 . . ?
C31A C32A H32D 108.9 . . ?
C37A O4A C36A 115.1(16) . . ?
O1A C31A C32A 107.9(16) . . ?
O1A C31A H31C 110.1 . . ?
O1A C31A H31D 110.1 . . ?
C32A C31A H31C 110.1 . . ?
C32A C31A H31D 110.1 . . ?
H31C C31A H31D 108.4 . . ?
O2A C33A H33C 112.0 . . ?
O2A C33A H33D 112.0 . . ?
O2A C33A C34A 98.7(15) . . ?
H33C C33A H33D 109.7 . . ?
C34A C33A H33C 112.0 . . ?
C34A C33A H33D 112.0 . . ?
O3A C35A H35C 112.4 . . ?
O3A C35A H35D 112.4 . . ?
O3A C35A C36A 97.0(16) . . ?
H35C C35A H35D 109.9 . . ?
C36A C35A H35C 112.4 . . ?
C36A C35A H35D 112.4 . . ?
O1A C40A H40A 111.6 . . ?
O1A C40A H40B 111.6 . . ?
O1A C40A C39A 101.0(16) . . ?
H40A C40A H40B 109.4 . . ?
C39A C40A H40A 111.6 . . ?
C39A C40A H40B 111.6 . . ?
O4A C37A H37C 108.7 . . ?
O4A C37A H37D 108.7 . . ?
O4A C37A C38A 114.2(17) . . ?
H37C C37A H37D 107.6 . . ?
C38A C37A H37C 108.7 . . ?
C38A C37A H37D 108.7 . . ?
O3A C34A C33A 108.1(15) . . ?
O3A C34A H34C 110.1 . . ?
O3A C34A H34D 110.1 . . ?
C33A C34A H34C 110.1 . . ?
C33A C34A H34D 110.1 . . ?
H34C C34A H34D 108.4 . . ?
O4A C36A C35A 105.6(15) . . ?
O4A C36A H36C 110.6 . . ?
O4A C36A H36D 110.6 . . ?
C35A C36A H36C 110.6 . . ?
C35A C36A H36D 110.6 . . ?
H36C C36A H36D 108.7 . . ?
O5A C38A C37A 97.3(15) . . ?
O5A C38A H38C 112.3 . . ?
O5A C38A H38D 112.3 . . ?
C37A C38A H38C 112.3 . . ?
C37A C38A H38D 112.3 . . ?
H38C C38A H38D 109.9 . . ?
O5A C39A C40A 115.5(19) . . ?
O5A C39A H39A 108.4 . . ?
O5A C39A H39B 108.4 . . ?
C40A C39A H39A 108.4 . . ?
C40A C39A H39B 108.4 . . ?
H39A C39A H39B 107.5 . . ?
C44A O8A Na2 112.5(10) . . ?
C45A O8A C44A 115.1(12) . . ?
C45A O8A Na2 101.0(9) . . ?
H42C C42A H42D 106.2 . . ?
O7A C42A H42C 105.9 . . ?
O7A C42A H42D 105.9 . . ?
C41A C42A H42C 105.9 . . ?
C41A C42A H42D 105.9 . . ?
C41A C42A O7A 126(2) . . ?
C42A O7A C43A 122.9(19) . . ?
C42A O7A Na2 96.3(14) . . ?
C43A O7A Na2 112.1(12) . . ?
C41A O6A C50A 117(2) . . ?
H47C C47A H47D 108.2 . . ?
C48A C47A H47C 109.8 . . ?
C48A C47A H47D 109.8 . . ?
O9A C47A H47C 109.8 . . ?
O9A C47A H47D 109.8 . . ?
O9A C47A C48A 110(2) . . ?
C47A C48A H48C 108.8 . . ?
C47A C48A H48D 108.8 . . ?
H48C C48A H48D 107.7 . . ?
O10A C48A C47A 114(2) . . ?
O10A C48A H48C 108.8 . . ?
O10A C48A H48D 108.8 . . ?
O8A C44A H44C 110.8 . . ?
O8A C44A H44D 110.8 . . ?
H44C C44A H44D 108.9 . . ?
C43A C44A O8A 104.6(15) . . ?
C43A C44A H44C 110.8 . . ?
C43A C44A H44D 110.8 . . ?
O7A C43A C44A 114.5(18) . . ?
O7A C43A H43C 108.6 . . ?
O7A C43A H43D 108.6 . . ?
C44A C43A H43C 108.6 . . ?
C44A C43A H43D 108.6 . . ?
H43C C43A H43D 107.6 . . ?
H46C C46A H46D 103.4 . . ?
C45A C46A H46C 96.5 . . ?
C45A C46A H46D 96.5 . . ?
C45A C46A O9A 159(2) . . ?
O9A C46A H46C 96.5 . . ?
O9A C46A H46D 96.5 . . ?
C42A C41A O6A 114(3) . . ?
C42A C41A H41C 108.7 . . ?
C42A C41A H41D 108.7 . . ?
O6A C41A H41C 108.7 . . ?
O6A C41A H41D 108.7 . . ?
H41C C41A H41D 107.6 . . ?
O8A C45A H45C 106.1 . . ?
O8A C45A H45D 106.1 . . ?
C46A C45A O8A 124.9(15) . . ?
C46A C45A H45C 106.1 . . ?
C46A C45A H45D 106.1 . . ?
H45C C45A H45D 106.3 . . ?
O6A C50A H50C 110.0 . . ?
O6A C50A H50D 110.0 . . ?
O6A C50A C49A 109(2) . . ?
H50C C50A H50D 108.3 . . ?
C49A C50A H50C 110.0 . . ?
C49A C50A H50D 110.0 . . ?
C47A O9A C46A 137.1(19) . . ?
C50A C49A H49C 105.6 . . ?
C50A C49A H49D 105.6 . . ?
H49C C49A H49D 106.1 . . ?
O10A C49A C50A 127(2) . . ?
O10A C49A H49C 105.6 . . ?
O10A C49A H49D 105.6 . . ?
C49A O10A C48A 143(2) . . ?
O1A Na2 O2A 61.6(4) . . ?
O1A Na2 O5A 64.0(5) . . ?
O1A Na2 O8A 158.2(5) . . ?
O5A Na2 O2A 100.2(5) . . ?
O8A Na2 O2A 97.3(4) . . ?
O8A Na2 O5A 130.0(5) . . ?
O7A Na2 O2A 65.6(5) . . ?
O7A Na2 O1A 96.1(6) . . ?
O7A Na2 O5A 159.9(6) . . ?
O7A Na2 O8A 68.1(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
Si1 N1 C5 C6 83.5(4) . . . . ?
Si1 N1 C5 C10 -98.6(4) . . . . ?
Si1 N1 Be1 Cl1 -151.4(2) . . . . ?
Si1 N1 Be1 N2 28.3(6) . . . . ?
Si1 C1 C2 Si2 -74.9(4) . . . . ?
Si2 N2 C19 C20 86.7(4) . . . . ?
Si2 N2 C19 C24 -93.9(4) . . . . ?
Si2 N2 Be1 Cl1 -161.1(2) . . . . ?
Si2 N2 Be1 N1 19.1(6) . . . . ?
Na1 O2 C32 C31 -45.5(10) . . . . ?
Na1 O2 C33 C34 38.0(10) . . . . ?
Na1 O1 C31 C32 -34.2(11) . . . . ?
Na1 O1 C40 C39 -39.7(10) . . . . ?
Na1 O3 C35 C36 37.5(12) . . . . ?
Na1 O3 C34 C33 48.7(8) . . . . ?
Na1 O5 C38 C37 -51.2(9) . . . . ?
Na1 O5 C39 C40 -44.9(14) . . . . ?
Na1 O4 C37 C38 -56.9(11) . . . . ?
Na1 O4 C36 C35 63.8(8) . . . . ?
Na1 O8 C44 C43 27.2(18) . . . . ?
Na1 O8 C45 C46 60.4(13) . . . . ?
Na1 O7 C43 C44 17.1(18) . . . . ?
N1 Si1 C1 C2 66.7(4) . . . . ?
N1 C5 C6 C11 -1.1(6) . . . . ?
N1 C5 C6 C7 178.9(4) . . . . ?
N1 C5 C10 C14 0.2(6) . . . . ?
N1 C5 C10 C9 -176.9(4) . . . . ?
N2 Si2 C2 C1 69.2(4) . . . . ?
N2 C19 C20 C21 178.2(4) . . . . ?
N2 C19 C20 C25 -2.0(6) . . . . ?
N2 C19 C24 C28 1.2(6) . . . . ?
N2 C19 C24 C23 -178.3(4) . . . . ?
C5 N1 Be1 Cl1 26.8(4) . . . . ?
C5 N1 Be1 N2 -153.4(4) . . . . ?
C5 C6 C11 C12 123.0(4) . . . . ?
C5 C6 C11 C13 -113.8(4) . . . . ?
C5 C6 C7 C8 -1.2(7) . . . . ?
C5 C10 C14 C15 -105.2(5) . . . . ?
C5 C10 C14 C16 130.7(5) . . . . ?
C5 C10 C9 C8 -2.9(7) . . . . ?
C6 C5 C10 C14 178.2(4) . . . . ?
C6 C5 C10 C9 1.1(6) . . . . ?
C6 C7 C8 C9 -0.6(7) . . . . ?
C10 C5 C6 C11 -179.0(4) . . . . ?
C10 C5 C6 C7 0.9(6) . . . . ?
C10 C9 C8 C7 2.7(7) . . . . ?
C19 N2 Be1 Cl1 15.3(5) . . . . ?
C19 N2 Be1 N1 -164.4(4) . . . . ?
C19 C20 C21 C22 0.3(7) . . . . ?
C19 C20 C25 C27 119.1(5) . . . . ?
C19 C20 C25 C26 -117.4(5) . . . . ?
C19 C24 C28 C30 -96.2(5) . . . . ?
C19 C24 C28 C29 139.9(4) . . . . ?
C19 C24 C23 C22 0.0(7) . . . . ?
O2 C32 C31 O1 54.6(13) . . . . ?
O2 C33 C34 O3 -60.6(11) . . . . ?
C11 C6 C7 C8 178.8(4) . . . . ?
C20 C19 C24 C28 -179.4(4) . . . . ?
C20 C19 C24 C23 1.1(6) . . . . ?
C20 C21 C22 C23 0.9(8) . . . . ?
C24 C19 C20 C21 -1.3(6) . . . . ?
C24 C19 C20 C25 178.6(4) . . . . ?
C24 C23 C22 C21 -1.0(8) . . . . ?
C28 C24 C23 C22 -179.5(5) . . . . ?
C1 Si1 N1 C5 128.2(3) . . . . ?
C1 Si1 N1 Be1 -53.7(4) . . . . ?
O1 C40 C39 O5 57.7(15) . . . . ?
C14 C10 C9 C8 179.9(4) . . . . ?
C7 C6 C11 C12 -57.0(5) . . . . ?
C7 C6 C11 C13 66.2(5) . . . . ?
C21 C20 C25 C27 -61.1(6) . . . . ?
C21 C20 C25 C26 62.4(6) . . . . ?
C25 C20 C21 C22 -179.6(5) . . . . ?
C2 Si2 N2 C19 132.6(3) . . . . ?
C2 Si2 N2 Be1 -50.9(4) . . . . ?
C18 Si2 N2 C19 -107.1(3) . . . . ?
C18 Si2 N2 Be1 69.4(4) . . . . ?
C18 Si2 C2 C1 -55.9(4) . . . . ?
O3 C35 C36 O4 -64.3(11) . . . . ?
C23 C24 C28 C30 83.3(5) . . . . ?
C23 C24 C28 C29 -40.7(6) . . . . ?
C9 C10 C14 C15 72.0(6) . . . . ?
C9 C10 C14 C16 -52.2(6) . . . . ?
C17 Si2 N2 C19 13.6(4) . . . . ?
C17 Si2 N2 Be1 -170.0(4) . . . . ?
C17 Si2 C2 C1 -169.3(3) . . . . ?
C3 Si1 N1 C5 -112.5(3) . . . . ?
C3 Si1 N1 Be1 65.7(4) . . . . ?
C3 Si1 C1 C2 -57.1(4) . . . . ?
C4 Si1 N1 C5 10.4(3) . . . . ?
C4 Si1 N1 Be1 -171.4(3) . . . . ?
C4 Si1 C1 C2 -171.0(4) . . . . ?
C32 O2 C33 C34 171.1(8) . . . . ?
Be1 N1 C5 C6 -94.9(4) . . . . ?
Be1 N1 C5 C10 83.0(4) . . . . ?
Be1 N2 C19 C20 -90.1(4) . . . . ?
Be1 N2 C19 C24 89.3(4) . . . . ?
O4 C37 C38 O5 69.1(12) . . . . ?
C31 O1 C40 C39 -169.8(8) . . . . ?
C33 O2 C32 C31 179.9(9) . . . . ?
C35 O3 C34 C33 -82.4(10) . . . . ?
C40 O1 C31 C32 99.6(11) . . . . ?
C37 O4 C36 C35 -169.9(9) . . . . ?
C34 O3 C35 C36 160.5(8) . . . . ?
C36 O4 C37 C38 178.6(9) . . . . ?
C38 O5 C39 C40 83.0(13) . . . . ?
C39 O5 C38 C37 -174.5(8) . . . . ?
O8 C44 C43 O7 -32(2) . . . . ?
C42 O7 C43 C44 -120.7(16) . . . . ?
O7 C42 C41 O6 58.9(17) . . . . ?
O6 C50 C49 O10 65(3) . . . . ?
C47 C48 O10 C49 164.9(14) . . . . ?
C48 C47 O9 C46 123.8(13) . . . . ?
C44 O8 C45 C46 -92.9(15) . . . . ?
C41 C42 O7 Na1 -62.8(17) . . . . ?
C41 C42 O7 C43 72.7(18) . . . . ?
C41 O6 C50 C49 74(2) . . . . ?
C45 O8 C44 C43 -176.7(13) . . . . ?
C45 C46 O9 C47 -167.8(10) . . . . ?
C50 O6 C41 C42 -174.6(12) . . . . ?
C50 C49 O10 C48 -175.5(16) . . . . ?
O9 C47 C48 O10 -60(2) . . . . ?
O9 C46 C45 O8 61.5(14) . . . . ?
O2A C32A C31A O1A -61(2) . . . . ?
O2A C33A C34A O3A -70(2) . . . . ?
O1A C40A C39A O5A -69(3) . . . . ?
O3A C35A C36A O4A 74(2) . . . . ?
C32A O2A C33A C34A 176.5(15) . . . . ?
O4A C37A C38A O5A 73(2) . . . . ?
C31A O1A C40A C39A -88(2) . . . . ?
C33A O2A C32A C31A -83(2) . . . . ?
C35A O3A C34A C33A 171.3(17) . . . . ?
C40A O1A C31A C32A -176.0(16) . . . . ?
C37A O4A C36A C35A -153.7(17) . . . . ?
C34A O3A C35A C36A 160.4(16) . . . . ?
C36A O4A C37A C38A 76(2) . . . . ?
C38A O5A C39A C40A 174.2(19) . . . . ?
C39A O5A C38A C37A -176.4(17) . . . . ?
O8A C44A C43A O7A -61(3) . . . . ?
C42A O7A C43A C44A -66(3) . . . . ?
O7A C42A C41A O6A -90(3) . . . . ?
O6A C50A C49A O10A -26(5) . . . . ?
C47A C48A O10A C49A 82(5) . . . . ?
C48A C47A O9A C46A -70(4) . . . . ?
C44A O8A C45A C46A -76(2) . . . . ?
C41A C42A O7A C43A -137(3) . . . . ?
C41A C42A O7A Na2 101(3) . . . . ?
C41A O6A C50A C49A 115(3) . . . . ?
C45A O8A C44A C43A 157.6(17) . . . . ?
C45A C46A O9A C47A 97(6) . . . . ?
C50A O6A C41A C42A -102(3) . . . . ?
C50A C49A O10A C48A -168(3) . . . . ?
O9A C47A C48A O10A 122(3) . . . . ?
O9A C46A C45A O8A -88(5) . . . . ?
Na2 O2A C32A C31A 54(2) . . . . ?
Na2 O2A C33A C34A 56(2) . . . . ?
Na2 O1A C31A C32A 33(2) . . . . ?
Na2 O1A C40A C39A 67(2) . . . . ?
Na2 O5A C38A C37A -49(2) . . . . ?
Na2 O5A C39A C40A 36(2) . . . . ?
Na2 O8A C44A C43A 42.7(18) . . . . ?
Na2 O8A C45A C46A 46(2) . . . . ?
Na2 O7A C43A C44A 48(3) . . . . ?

####################################################################### 
# 
# 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_s22msh72-cpd-9
_database_code_depnum_ccdc_archive 'CCDC 2356405'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2024-05-19 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;
_audit_creation_date             2022-08-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C12 H24 O6 Rb, C30 H50 Be Cl N2 Si2, C7 H8'
_chemical_formula_sum            'C52.50 H86 Be Cl N2 O6 Rb Si2'
_chemical_formula_weight         1027.34
_chemical_melting_point          ?
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'
Be Be 0.0038 0.0014 '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'
N N 0.0311 0.0180 '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'
Rb Rb -0.4688 1.6079 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   16.7051(3)
_cell_length_b                   21.1030(3)
_cell_length_c                   17.1977(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.361(2)
_cell_angle_gamma                90
_cell_volume                     5898.57(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16096
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.7620
_cell_measurement_theta_min      4.1850
_shelx_estimated_absorpt_T_max   0.855
_shelx_estimated_absorpt_T_min   0.685
_exptl_absorpt_coefficient_mu    2.302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2196
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            78334
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.416
_diffrn_reflns_theta_min         3.432
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9549
_reflns_number_total             11800
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         11800
_refine_ls_number_restraints     894
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0588P)²+4.0777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1342
_refine_special_details          
;
One cation, one anion, one disordered toluene moiety and a region of disordered 
solvent collectively constitute the asymmetric unit.  The crown ether moiety was 
treated for 55:45 disorder and the toluene for 67:33 disorder. Distance and ADP 
restraints were employed, on merit, in disordered regions to assist convergence. 
The diffuse solvent area was treated with the solvent mask algorithm in Olex-2 
and an allowance made, in the formula as presented, for two additional 
toluenes per unit cell.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C38-C37 = C38A-C37A = C40-C39 = C40A-C39A = C42-C41 = C42A-C41A = C32-C31 =
 C32A-C31A = C34-C33 = C34A-C33A = C36-C35 = C36A-C35A
 1.54 with sigma of 0.005
 O4-C37 \\sim O4A-C36A \\sim O4A-C37A \\sim O5-C38 \\sim O5A-C38A \\sim O5-C39
\\sim O5A-C39A \\sim O6-C40
 \\sim O6-C41 \\sim O6A-C40A \\sim O6A-C41A \\sim O1-C42 \\sim O1-C31 \\sim
O1A-C42A \\sim O1A-C31A \\sim O2-
 C32 \\sim O2A-C32A \\sim O2-C33 \\sim O2A-C33A \\sim O3-C34 \\sim O3-C35 \\sim
O3A-C34A \\sim O3A-C35A 
 O4-C36
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim O1A \\sim O2A \\sim O3A \\sim O4A \\sim O5A \\sim O6A \\sim
C31A \\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim C37A \\sim
C38A \\sim C39A \\sim C40A \\sim C41A \\sim C42A: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.01 within 2A
C43A \\sim C47A \\sim C44A \\sim C48A \\sim C45A \\sim C49A \\sim C46A: within
2A with sigma of 0.02 and sigma for terminal atoms of 0.01 within 2A
O4A \\sim O4: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
within 2A
O3A \\sim O3: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
within 2A
4. Others
 Fixed Sof: O1(0.55) O2(0.55) O3(0.55) O4(0.55) O5(0.55) O6(0.55) C31(0.55)
 H31A(0.55) H31B(0.55) C32(0.55) H32A(0.55) H32B(0.55) C33(0.55) H33A(0.55)
 H33B(0.55) C34(0.55) H34A(0.55) H34B(0.55) C35(0.55) H35A(0.55) H35B(0.55)
 C36(0.55) H36A(0.55) H36B(0.55) C37(0.55) H37A(0.55) H37B(0.55) C38(0.55)
 H38A(0.55) H38B(0.55) C39(0.55) H39A(0.55) H39B(0.55) C40(0.55) H40A(0.55)
 H40B(0.55) C41(0.55) H41A(0.55) H41B(0.55) C42(0.55) H42A(0.55) H42B(0.55)
 O1A(0.45) O2A(0.45) O3A(0.45) O4A(0.45) O5A(0.45) O6A(0.45) C31A(0.45)
 H31C(0.45) H31D(0.45) C32A(0.45) H32C(0.45) H32D(0.45) C33A(0.45) H33C(0.45)
 H33D(0.45) C34A(0.45) H34C(0.45) H34D(0.45) C35A(0.45) H35C(0.45) H35D(0.45)
 C36A(0.45) H36C(0.45) H36D(0.45) C37A(0.45) H37C(0.45) H37D(0.45) C38A(0.45)
 H38C(0.45) H38D(0.45) C39A(0.45) H39C(0.45) H39D(0.45) C40A(0.45) H40C(0.45)
 H40D(0.45) C41A(0.45) H41C(0.45) H41D(0.45) C42A(0.45) H42C(0.45) H42D(0.45)
 C43(0.67) H43A(0.67) H43B(0.67) H43C(0.67) C47(0.67) H47(0.67) C48(0.67)
 H48(0.67) C49(0.67) H49(0.67) C44(0.67) C45(0.67) H45(0.67) C46(0.67)
 H46(0.67) C43A(0.33) H43D(0.33) H43E(0.33) H43F(0.33) C44A(0.33) C45A(0.33)
 H45A(0.33) C46A(0.33) H46A(0.33) C47A(0.33) H47A(0.33) C48A(0.33) H48A(0.33)
 C49A(0.33) H49A(0.33)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C25(H25), C28(H28)
5.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B),
 C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C31A(H31C,H31D), C32A(H32C,
 H32D), C33A(H33C,H33D), C34A(H34C,H34D), C35A(H35C,H35D), C36A(H36C,H36D),
 C37A(H37C,H37D), C38A(H38C,H38D), C39A(H39C,H39D), C40A(H40C,H40D), C41A(H41C,
 H41D), C42A(H42C,H42D), C1(H1A,H1B), C2(H2A,H2B)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C21(H21), C22(H22), C23(H23), C47(H47), C48(H48),
 C49(H49), C45(H45), C46(H46), C45A(H45A), C46A(H46A), C47A(H47A), C48A(H48A),
 C49A(H49A)
5.d Fitted hexagon refined as free rotating group:
 C10(C5,C6,C7,C8,C9), C47(C48,C49,C44,C45,C46), C44A(C45A,C46A,C47A,C48A,C49A)
5.e Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C43(H43A,H43B,H43C), C43A(H43D,H43E,H43F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Rb1 Rb 0.58674(2) 0.41835(2) 0.80055(2) 0.06030(10) Uani 1 1 d . . . . .
O1 O 0.7129(4) 0.4937(3) 0.9133(4) 0.0870(16) Uani 0.55 1 d D U P A 1
O2 O 0.5470(3) 0.5230(2) 0.8953(4) 0.0763(12) Uani 0.55 1 d D U P A 1
O3 O 0.4303(4) 0.4920(4) 0.7507(5) 0.110(2) Uani 0.55 1 d D U P A 1
O4 O 0.4912(6) 0.4169(5) 0.6254(7) 0.132(3) Uani 0.55 1 d D U P A 1
O5 O 0.6665(4) 0.4043(3) 0.6497(3) 0.0995(15) Uani 0.55 1 d D U P A 1
O6 O 0.7364(4) 0.4906(3) 0.7617(4) 0.0992(18) Uani 0.55 1 d D U P A 1
C31 C 0.6831(6) 0.5251(4) 0.9715(5) 0.090(2) Uani 0.55 1 d D U P A 1
H31A H 0.7264 0.5536 1.0016 0.108 Uiso 0.55 1 calc R U P A 1
H31B H 0.6703 0.4936 1.0096 0.108 Uiso 0.55 1 calc R U P A 1
C32 C 0.6053(5) 0.5643(5) 0.9369(11) 0.086(3) Uani 0.55 1 d D U P A 1
H32A H 0.5852 0.5849 0.9804 0.103 Uiso 0.55 1 calc R U P A 1
H32B H 0.6175 0.5976 0.9007 0.103 Uiso 0.55 1 calc R U P A 1
C33 C 0.4715(4) 0.5529(5) 0.8713(6) 0.096(2) Uani 0.55 1 d D U P A 1
H33A H 0.4772 0.5910 0.8394 0.115 Uiso 0.55 1 calc R U P A 1
H33B H 0.4521 0.5667 0.9189 0.115 Uiso 0.55 1 calc R U P A 1
C34 C 0.4084(7) 0.5070(8) 0.8208(7) 0.103(3) Uani 0.55 1 d D U P A 1
H34A H 0.4055 0.4679 0.8517 0.123 Uiso 0.55 1 calc R U P A 1
H34B H 0.3532 0.5270 0.8086 0.123 Uiso 0.55 1 calc R U P A 1
C35 C 0.3836(8) 0.4489(6) 0.6985(7) 0.134(4) Uani 0.55 1 d D U P A 1
H35A H 0.3259 0.4639 0.6847 0.161 Uiso 0.55 1 calc R U P A 1
H35B H 0.3845 0.4078 0.7265 0.161 Uiso 0.55 1 calc R U P A 1
C36 C 0.4120(5) 0.4379(6) 0.6203(7) 0.120(3) Uani 0.55 1 d D U P A 1
H36A H 0.3740 0.4068 0.5879 0.144 Uiso 0.55 1 calc R U P A 1
H36B H 0.4051 0.4783 0.5902 0.144 Uiso 0.55 1 calc R U P A 1
C37 C 0.5263(6) 0.4173(6) 0.5605(5) 0.108(3) Uani 0.55 1 d D U P A 1
H37A H 0.5358 0.4614 0.5452 0.130 Uiso 0.55 1 calc R U P A 1
H37B H 0.4896 0.3962 0.5143 0.130 Uiso 0.55 1 calc R U P A 1
C38 C 0.6085(5) 0.3815(5) 0.5851(4) 0.122(3) Uani 0.55 1 d D U P A 1
H38A H 0.5961 0.3371 0.5969 0.146 Uiso 0.55 1 calc R U P A 1
H38B H 0.6338 0.3806 0.5385 0.146 Uiso 0.55 1 calc R U P A 1
C39 C 0.7091(6) 0.4574(3) 0.6358(5) 0.099(2) Uani 0.55 1 d D U P A 1
H39A H 0.6714 0.4942 0.6259 0.119 Uiso 0.55 1 calc R U P A 1
H39B H 0.7310 0.4507 0.5876 0.119 Uiso 0.55 1 calc R U P A 1
C40 C 0.7805(6) 0.4712(7) 0.7079(6) 0.116(3) Uani 0.55 1 d D U P A 1
H40A H 0.8133 0.4327 0.7264 0.140 Uiso 0.55 1 calc R U P A 1
H40B H 0.8170 0.5050 0.6963 0.140 Uiso 0.55 1 calc R U P A 1
C41 C 0.8012(5) 0.4977(4) 0.8276(6) 0.108(2) Uani 0.55 1 d D U P A 1
H41A H 0.8470 0.5215 0.8134 0.130 Uiso 0.55 1 calc R U P A 1
H41B H 0.8219 0.4560 0.8497 0.130 Uiso 0.55 1 calc R U P A 1
C42 C 0.7646(10) 0.5352(6) 0.8879(9) 0.105(4) Uani 0.55 1 d D U P A 1
H42A H 0.8086 0.5497 0.9334 0.126 Uiso 0.55 1 calc R U P A 1
H42B H 0.7339 0.5726 0.8620 0.126 Uiso 0.55 1 calc R U P A 1
O1A O 0.6534(4) 0.5038(4) 0.9387(6) 0.101(2) Uani 0.45 1 d D U P A 2
O2A O 0.4896(5) 0.5253(3) 0.8570(3) 0.0759(16) Uani 0.45 1 d D U P A 2
O3A O 0.4143(4) 0.4592(4) 0.7201(3) 0.0727(17) Uani 0.45 1 d D U P A 2
O4A O 0.5072(4) 0.3987(5) 0.6298(6) 0.087(2) Uani 0.45 1 d D U P A 2
O5A O 0.6663(4) 0.4625(4) 0.6690(4) 0.118(2) Uani 0.45 1 d D U P A 2
O6A O 0.7491(5) 0.4898(4) 0.8259(6) 0.111(2) Uani 0.45 1 d D U P A 2
C31A C 0.6138(6) 0.5591(6) 0.9500(15) 0.089(4) Uani 0.45 1 d D U P A 2
H31C H 0.6220 0.5920 0.9116 0.107 Uiso 0.45 1 calc R U P A 2
H31D H 0.6346 0.5753 1.0050 0.107 Uiso 0.45 1 calc R U P A 2
C32A C 0.5222(6) 0.5411(6) 0.9359(4) 0.100(3) Uani 0.45 1 d D U P A 2
H32C H 0.5162 0.5047 0.9704 0.120 Uiso 0.45 1 calc R U P A 2
H32D H 0.4911 0.5772 0.9509 0.120 Uiso 0.45 1 calc R U P A 2
C33A C 0.4076(5) 0.5091(10) 0.8437(6) 0.082(3) Uani 0.45 1 d D U P A 2
H33C H 0.3777 0.5426 0.8658 0.098 Uiso 0.45 1 calc R U P A 2
H33D H 0.4021 0.4691 0.8720 0.098 Uiso 0.45 1 calc R U P A 2
C34A C 0.3683(5) 0.5008(4) 0.7539(5) 0.083(2) Uani 0.45 1 d D U P A 2
H34C H 0.3116 0.4844 0.7468 0.100 Uiso 0.45 1 calc R U P A 2
H34D H 0.3654 0.5424 0.7267 0.100 Uiso 0.45 1 calc R U P A 2
C35A C 0.3757(5) 0.4522(4) 0.6402(4) 0.073(2) Uani 0.45 1 d D U P A 2
H35C H 0.3805 0.4913 0.6098 0.087 Uiso 0.45 1 calc R U P A 2
H35D H 0.3167 0.4418 0.6338 0.087 Uiso 0.45 1 calc R U P A 2
C36A C 0.4225(4) 0.3968(4) 0.6125(7) 0.102(3) Uani 0.45 1 d D U P A 2
H36C H 0.4062 0.3574 0.6361 0.123 Uiso 0.45 1 calc R U P A 2
H36D H 0.4030 0.3931 0.5538 0.123 Uiso 0.45 1 calc R U P A 2
C37A C 0.5467(7) 0.4336(6) 0.5827(8) 0.115(3) Uani 0.45 1 d D U P A 2
H37C H 0.5255 0.4774 0.5837 0.138 Uiso 0.45 1 calc R U P A 2
H37D H 0.5252 0.4179 0.5276 0.138 Uiso 0.45 1 calc R U P A 2
C38A C 0.6392(6) 0.4404(5) 0.5923(4) 0.099(3) Uani 0.45 1 d D U P A 2
H38C H 0.6647 0.3990 0.5855 0.119 Uiso 0.45 1 calc R U P A 2
H38D H 0.6519 0.4708 0.5531 0.119 Uiso 0.45 1 calc R U P A 2
C39A C 0.7505(5) 0.4610(7) 0.6852(7) 0.094(3) Uani 0.45 1 d D U P A 2
H39C H 0.7711 0.4775 0.6396 0.112 Uiso 0.45 1 calc R U P A 2
H39D H 0.7713 0.4173 0.6972 0.112 Uiso 0.45 1 calc R U P A 2
C40A C 0.7771(8) 0.5038(5) 0.7588(6) 0.099(3) Uani 0.45 1 d D U P A 2
H40C H 0.8380 0.5039 0.7742 0.118 Uiso 0.45 1 calc R U P A 2
H40D H 0.7595 0.5476 0.7424 0.118 Uiso 0.45 1 calc R U P A 2
C41A C 0.7736(13) 0.5341(8) 0.8853(9) 0.099(3) Uani 0.45 1 d D U P A 2
H41C H 0.7505 0.5764 0.8681 0.118 Uiso 0.45 1 calc R U P A 2
H41D H 0.8343 0.5371 0.9015 0.118 Uiso 0.45 1 calc R U P A 2
C42A C 0.7380(4) 0.5078(7) 0.9533(9) 0.102(3) Uani 0.45 1 d D U P A 2
H42C H 0.7610 0.4648 0.9666 0.122 Uiso 0.45 1 calc R U P A 2
H42D H 0.7576 0.5347 1.0010 0.122 Uiso 0.45 1 calc R U P A 2
Cl1 Cl 0.48420(4) 0.33463(3) 0.91040(5) 0.05596(17) Uani 1 1 d . . . . .
Si1 Si 0.37688(5) 0.12961(4) 0.89897(5) 0.0578(2) Uani 1 1 d . . . . .
Si2 Si 0.60974(4) 0.13440(3) 0.95595(4) 0.04598(16) Uani 1 1 d . . . . .
N1 N 0.40563(13) 0.20571(11) 0.92971(13) 0.0479(5) Uani 1 1 d . . . . .
N2 N 0.57632(12) 0.20856(9) 0.91982(12) 0.0402(4) Uani 1 1 d . . . . .
C1 C 0.4558(2) 0.06813(14) 0.9401(2) 0.0639(8) Uani 1 1 d . . . . .
H1A H 0.4692 0.0718 0.9991 0.077 Uiso 1 1 calc R U . . .
H1B H 0.4303 0.0260 0.9265 0.077 Uiso 1 1 calc R U . . .
C2 C 0.53710(19) 0.06926(13) 0.91284(19) 0.0579(7) Uani 1 1 d . . . . .
H2A H 0.5242 0.0729 0.8539 0.069 Uiso 1 1 calc R U . . .
H2B H 0.5654 0.0282 0.9271 0.069 Uiso 1 1 calc R U . . .
C3 C 0.3541(2) 0.11951(19) 0.7875(2) 0.0755(9) Uani 1 1 d . . . . .
H3A H 0.3056 0.1447 0.7628 0.113 Uiso 1 1 calc R U . . .
H3B H 0.3434 0.0747 0.7740 0.113 Uiso 1 1 calc R U . . .
H3C H 0.4015 0.1338 0.7675 0.113 Uiso 1 1 calc R U . . .
C4 C 0.2832(2) 0.1052(2) 0.9350(3) 0.0874(12) Uani 1 1 d . . . . .
H4A H 0.2968 0.1038 0.9936 0.131 Uiso 1 1 calc R U . . .
H4B H 0.2651 0.0632 0.9138 0.131 Uiso 1 1 calc R U . . .
H4C H 0.2390 0.1360 0.9165 0.131 Uiso 1 1 calc R U . . .
C10 C 0.35126(11) 0.24359(10) 1.04260(10) 0.0652(8) Uani 1 1 d G . . . .
C5 C 0.34594(10) 0.24270(9) 0.96074(10) 0.0546(7) Uani 1 1 d G . . . .
C6 C 0.28207(11) 0.27428(11) 0.90915(9) 0.0642(8) Uani 1 1 d G . . . .
C7 C 0.22354(10) 0.30676(11) 0.93942(14) 0.0810(11) Uani 1 1 d G . . . .
H7 H 0.1799 0.3283 0.9042 0.097 Uiso 1 1 calc R U . . .
C8 C 0.22887(12) 0.30766(11) 1.02127(15) 0.0901(13) Uani 1 1 d G . . . .
H8 H 0.1889 0.3299 1.0420 0.108 Uiso 1 1 calc R U . . .
C9 C 0.29273(14) 0.27608(12) 1.07287(10) 0.0809(11) Uani 1 1 d G . . . .
H9 H 0.2964 0.2767 1.1288 0.097 Uiso 1 1 calc R U . . .
C11 C 0.27207(19) 0.2762(2) 0.8191(2) 0.0728(9) Uani 1 1 d . . . . .
H11 H 0.3200 0.2535 0.8062 0.087 Uiso 1 1 calc R U . . .
C12 C 0.2724(3) 0.3448(2) 0.7885(3) 0.1114(16) Uani 1 1 d . . . . .
H12A H 0.2225 0.3666 0.7947 0.167 Uiso 1 1 calc R U . . .
H12B H 0.2741 0.3444 0.7319 0.167 Uiso 1 1 calc R U . . .
H12C H 0.3209 0.3671 0.8194 0.167 Uiso 1 1 calc R U . . .
C13 C 0.1936(2) 0.2424(2) 0.7756(2) 0.0948(14) Uani 1 1 d . . . . .
H13A H 0.1937 0.1990 0.7958 0.142 Uiso 1 1 calc R U . . .
H13B H 0.1913 0.2414 0.7182 0.142 Uiso 1 1 calc R U . . .
H13C H 0.1456 0.2651 0.7850 0.142 Uiso 1 1 calc R U . . .
C14 C 0.4218(2) 0.21271(19) 1.10073(19) 0.0772(10) Uani 1 1 d . . . . .
H14 H 0.4450 0.1792 1.0712 0.093 Uiso 1 1 calc R U . . .
C15 C 0.3960(4) 0.1807(3) 1.1714(3) 0.163(3) Uani 1 1 d . . . . .
H15A H 0.3783 0.2131 1.2047 0.244 Uiso 1 1 calc R U . . .
H15B H 0.4428 0.1573 1.2035 0.244 Uiso 1 1 calc R U . . .
H15C H 0.3505 0.1514 1.1512 0.244 Uiso 1 1 calc R U . . .
C16 C 0.4893(2) 0.2608(2) 1.1312(3) 0.0955(13) Uani 1 1 d . . . . .
H16A H 0.5368 0.2395 1.1654 0.143 Uiso 1 1 calc R U . . .
H16B H 0.4688 0.2935 1.1622 0.143 Uiso 1 1 calc R U . . .
H16C H 0.5059 0.2806 1.0858 0.143 Uiso 1 1 calc R U . . .
C17 C 0.70922(18) 0.11463(14) 0.9294(2) 0.0608(7) Uani 1 1 d . . . . .
H17A H 0.7010 0.1135 0.8712 0.091 Uiso 1 1 calc R U . . .
H17B H 0.7284 0.0731 0.9517 0.091 Uiso 1 1 calc R U . . .
H17C H 0.7503 0.1469 0.9515 0.091 Uiso 1 1 calc R U . . .
C18 C 0.6269(2) 0.12726(15) 1.06750(17) 0.0613(7) Uani 1 1 d . . . . .
H18A H 0.6732 0.1542 1.0933 0.092 Uiso 1 1 calc R U . . .
H18B H 0.6392 0.0831 1.0834 0.092 Uiso 1 1 calc R U . . .
H18C H 0.5772 0.1407 1.0840 0.092 Uiso 1 1 calc R U . . .
C19 C 0.63351(14) 0.24549(11) 0.88880(14) 0.0397(5) Uani 1 1 d . . . . .
C20 C 0.63190(16) 0.24292(12) 0.80588(15) 0.0454(6) Uani 1 1 d . . . . .
C21 C 0.68890(18) 0.27941(14) 0.77690(18) 0.0566(7) Uani 1 1 d . . . . .
H21 H 0.6879 0.2781 0.7215 0.068 Uiso 1 1 calc R U . . .
C22 C 0.74604(18) 0.31689(14) 0.8260(2) 0.0605(8) Uani 1 1 d . . . . .
H22 H 0.7844 0.3408 0.8049 0.073 Uiso 1 1 calc R U . . .
C23 C 0.74728(17) 0.31953(13) 0.90593(19) 0.0546(7) Uani 1 1 d . . . . .
H23 H 0.7864 0.3461 0.9397 0.066 Uiso 1 1 calc R U . . .
C24 C 0.69243(15) 0.28419(12) 0.93920(16) 0.0441(5) Uani 1 1 d . . . . .
C25 C 0.57017(19) 0.20286(14) 0.75022(16) 0.0554(7) Uani 1 1 d . . . . .
H25 H 0.5510 0.1694 0.7829 0.066 Uiso 1 1 calc R U . . .
C26 C 0.4958(2) 0.24204(19) 0.7105(2) 0.0746(9) Uani 1 1 d . . . . .
H26A H 0.4716 0.2613 0.7515 0.112 Uiso 1 1 calc R U . . .
H26B H 0.4550 0.2147 0.6761 0.112 Uiso 1 1 calc R U . . .
H26C H 0.5128 0.2754 0.6780 0.112 Uiso 1 1 calc R U . . .
C27 C 0.6060(3) 0.1692(2) 0.6867(2) 0.0899(12) Uani 1 1 d . . . . .
H27A H 0.6164 0.2004 0.6480 0.135 Uiso 1 1 calc R U . . .
H27B H 0.5667 0.1375 0.6591 0.135 Uiso 1 1 calc R U . . .
H27C H 0.6577 0.1483 0.7126 0.135 Uiso 1 1 calc R U . . .
C28 C 0.69969(16) 0.28796(13) 1.02849(16) 0.0487(6) Uani 1 1 d . . . . .
H28 H 0.6552 0.2610 1.0413 0.058 Uiso 1 1 calc R U . . .
C29 C 0.78226(18) 0.26185(16) 1.07527(19) 0.0632(8) Uani 1 1 d . . . . .
H29A H 0.7891 0.2183 1.0582 0.095 Uiso 1 1 calc R U . . .
H29B H 0.7836 0.2623 1.1325 0.095 Uiso 1 1 calc R U . . .
H29C H 0.8270 0.2882 1.0650 0.095 Uiso 1 1 calc R U . . .
C30 C 0.6877(2) 0.35533(15) 1.0560(2) 0.0680(8) Uani 1 1 d . . . . .
H30A H 0.7330 0.3821 1.0481 0.102 Uiso 1 1 calc R U . . .
H30B H 0.6868 0.3549 1.1128 0.102 Uiso 1 1 calc R U . . .
H30C H 0.6354 0.3722 1.0248 0.102 Uiso 1 1 calc R U . . .
Be1 Be 0.4890(2) 0.24033(16) 0.92150(19) 0.0432(7) Uani 1 1 d . . . . .
C43 C 0.4788(4) 0.2242(4) 0.4443(6) 0.133(3) Uani 0.67 1 d . . P B 3
H43A H 0.5372 0.2129 0.4611 0.199 Uiso 0.67 1 calc R U P B 3
H43B H 0.4491 0.1908 0.4098 0.199 Uiso 0.67 1 calc R U P B 3
H43C H 0.4559 0.2289 0.4915 0.199 Uiso 0.67 1 calc R U P B 3
C47 C 0.4544(2) 0.39854(17) 0.3126(3) 0.0830(17) Uani 0.67 1 d G . P B 3
H47 H 0.4489 0.4370 0.2831 0.100 Uiso 0.67 1 calc R U P B 3
C48 C 0.38486(18) 0.36841(19) 0.3262(3) 0.0802(16) Uani 0.67 1 d G . P B 3
H48 H 0.3319 0.3863 0.3060 0.096 Uiso 0.67 1 calc R U P B 3
C49 C 0.39281(18) 0.31215(19) 0.3693(3) 0.079(2) Uani 0.67 1 d G . P B 3
H49 H 0.3453 0.2916 0.3786 0.094 Uiso 0.67 1 calc R U P B 3
C44 C 0.4703(2) 0.28602(16) 0.3989(3) 0.0743(14) Uani 0.67 1 d G . P B 3
C45 C 0.53975(17) 0.3162(2) 0.3853(3) 0.0804(18) Uani 0.67 1 d G . P B 3
H45 H 0.5927 0.2983 0.4055 0.096 Uiso 0.67 1 calc R U P B 3
C46 C 0.5318(2) 0.3724(2) 0.3422(3) 0.091(2) Uani 0.67 1 d G . P B 3
H46 H 0.5793 0.3930 0.3329 0.109 Uiso 0.67 1 calc R U P B 3
C43A C 0.4016(11) 0.3842(8) 0.2797(9) 0.106(4) Uani 0.33 1 d . U P C 4
H43D H 0.3517 0.3608 0.2544 0.159 Uiso 0.33 1 calc R U P C 4
H43E H 0.4350 0.3913 0.2406 0.159 Uiso 0.33 1 calc R U P C 4
H43F H 0.3862 0.4251 0.2992 0.159 Uiso 0.33 1 calc R U P C 4
C44A C 0.4478(6) 0.3484(4) 0.3453(5) 0.085(3) Uani 0.33 1 d G U P C 4
C45A C 0.4038(4) 0.3106(5) 0.3870(6) 0.083(5) Uani 0.33 1 d G U P C 4
H45A H 0.3454 0.3095 0.3714 0.099 Uiso 0.33 1 calc R U P C 4
C46A C 0.4452(5) 0.2746(5) 0.4514(6) 0.098(4) Uani 0.33 1 d G U P C 4
H46A H 0.4152 0.2487 0.4799 0.118 Uiso 0.33 1 calc R U P C 4
C47A C 0.5306(6) 0.2763(5) 0.4742(5) 0.100(4) Uani 0.33 1 d G U P C 4
H47A H 0.5589 0.2516 0.5183 0.120 Uiso 0.33 1 calc R U P C 4
C48A C 0.5746(4) 0.3140(5) 0.4326(6) 0.099(4) Uani 0.33 1 d G U P C 4
H48A H 0.6330 0.3152 0.4481 0.119 Uiso 0.33 1 calc R U P C 4
C49A C 0.5332(6) 0.3501(5) 0.3681(6) 0.087(4) Uani 0.33 1 d G U P C 4
H49A H 0.5633 0.3759 0.3396 0.104 Uiso 0.33 1 calc R U P C 4


_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
Rb1 O1 2.974(7) . ?
Rb1 O2 2.911(5) . ?
Rb1 O3 2.991(8) . ?
Rb1 O4 3.065(12) . ?
Rb1 O5 3.192(5) . ?
Rb1 O6 3.130(6) . ?
Rb1 O1A 2.986(9) . ?
Rb1 O2A 3.065(7) . ?
Rb1 O3A 3.019(6) . ?
Rb1 O4A 2.959(10) . ?
Rb1 O5A 3.024(7) . ?
Rb1 O6A 3.045(8) . ?
O1 C31 1.386(4) . ?
O1 C42 1.371(4) . ?
O2 C32 1.378(4) . ?
O2 C33 1.386(4) . ?
O3 C34 1.376(4) . ?
O3 C35 1.385(4) . ?
O4 C36 1.379(4) . ?
O4 C37 1.376(4) . ?
O5 C38 1.381(4) . ?
O5 C39 1.378(4) . ?
O6 C40 1.372(4) . ?
O6 C41 1.383(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.539(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.543(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.543(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.539(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.537(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.539(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
O1A C31A 1.377(4) . ?
O1A C42A 1.380(4) . ?
O2A C32A 1.381(4) . ?
O2A C33A 1.379(4) . ?
O3A C34A 1.380(4) . ?
O3A C35A 1.384(4) . ?
O4A C36A 1.377(4) . ?
O4A C37A 1.371(4) . ?
O5A C38A 1.373(4) . ?
O5A C39A 1.371(4) . ?
O6A C40A 1.374(4) . ?
O6A C41A 1.375(4) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32A 1.540(5) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C33A C34A 1.542(5) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C35A C36A 1.543(5) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A C38A 1.523(5) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C39A C40A 1.535(5) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C41A C42A 1.532(5) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
Cl1 Be1 1.999(4) . ?
Si1 N1 1.724(2) . ?
Si1 C1 1.869(3) . ?
Si1 C3 1.879(3) . ?
Si1 C4 1.883(3) . ?
Si2 N2 1.728(2) . ?
Si2 C2 1.870(3) . ?
Si2 C17 1.869(3) . ?
Si2 C18 1.879(3) . ?
N1 C5 1.461(3) . ?
N1 Be1 1.608(4) . ?
N2 C19 1.428(3) . ?
N2 Be1 1.611(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.536(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C10 C5 1.3900 . ?
C10 C9 1.3900 . ?
C10 C14 1.506(4) . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C6 C11 1.519(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C9 1.3900 . ?
C9 H9 0.9500 . ?
C11 H11 1.0000 . ?
C11 C12 1.541(6) . ?
C11 C13 1.528(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.537(5) . ?
C14 C16 1.518(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.421(3) . ?
C19 C24 1.412(4) . ?
C20 C21 1.403(4) . ?
C20 C25 1.496(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.370(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.371(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.402(4) . ?
C24 C28 1.514(4) . ?
C25 H25 1.0000 . ?
C25 C26 1.517(4) . ?
C25 C27 1.535(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.530(4) . ?
C28 C30 1.526(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C44 1.510(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.3900 . ?
C47 C46 1.3900 . ?
C48 H48 0.9500 . ?
C48 C49 1.3900 . ?
C49 H49 0.9500 . ?
C49 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 H46 0.9500 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C43A C44A 1.427(16) . ?
C44A C45A 1.3900 . ?
C44A C49A 1.3900 . ?
C45A H45A 0.9500 . ?
C45A C46A 1.3900 . ?
C46A H46A 0.9500 . ?
C46A C47A 1.3900 . ?
C47A H47A 0.9500 . ?
C47A C48A 1.3900 . ?
C48A H48A 0.9500 . ?
C48A C49A 1.3900 . ?
C49A H49A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Rb1 O3 110.49(19) . . ?
O1 Rb1 O4 140.9(2) . . ?
O1 Rb1 O5 102.33(15) . . ?
O1 Rb1 O6 52.97(18) . . ?
O2 Rb1 O1 56.51(16) . . ?
O2 Rb1 O3 57.9(2) . . ?
O2 Rb1 O4 115.1(2) . . ?
O2 Rb1 O5 135.84(13) . . ?
O2 Rb1 O6 92.67(14) . . ?
O3 Rb1 O4 60.1(2) . . ?
O3 Rb1 O5 108.44(19) . . ?
O3 Rb1 O6 111.95(17) . . ?
O4 Rb1 O5 54.60(19) . . ?
O4 Rb1 O6 93.2(2) . . ?
O6 Rb1 O5 50.78(16) . . ?
O1A Rb1 O2A 55.30(18) . . ?
O1A Rb1 O3A 109.46(19) . . ?
O1A Rb1 O5A 105.2(2) . . ?
O1A Rb1 O6A 55.3(2) . . ?
O3A Rb1 O2A 54.27(17) . . ?
O3A Rb1 O5A 96.12(19) . . ?
O3A Rb1 O6A 130.4(2) . . ?
O4A Rb1 O1A 150.9(3) . . ?
O4A Rb1 O2A 105.6(2) . . ?
O4A Rb1 O3A 54.76(19) . . ?
O4A Rb1 O5A 58.3(2) . . ?
O4A Rb1 O6A 113.1(2) . . ?
O5A Rb1 O2A 111.51(19) . . ?
O5A Rb1 O6A 54.8(2) . . ?
O6A Rb1 O2A 96.26(19) . . ?
C31 O1 Rb1 114.0(6) . . ?
C42 O1 Rb1 122.5(7) . . ?
C42 O1 C31 106.4(7) . . ?
C32 O2 Rb1 123.0(6) . . ?
C32 O2 C33 110.6(6) . . ?
C33 O2 Rb1 119.3(6) . . ?
C34 O3 Rb1 105.1(8) . . ?
C34 O3 C35 119.7(9) . . ?
C35 O3 Rb1 99.7(8) . . ?
C36 O4 Rb1 109.4(7) . . ?
C37 O4 Rb1 125.1(7) . . ?
C37 O4 C36 121.9(10) . . ?
C38 O5 Rb1 109.8(5) . . ?
C39 O5 Rb1 113.3(5) . . ?
C39 O5 C38 116.1(7) . . ?
C40 O6 Rb1 125.3(7) . . ?
C40 O6 C41 98.3(8) . . ?
C41 O6 Rb1 113.0(6) . . ?
O1 C31 H31A 109.0 . . ?
O1 C31 H31B 109.0 . . ?
O1 C31 C32 113.0(9) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
O2 C32 C31 107.0(8) . . ?
O2 C32 H32A 110.3 . . ?
O2 C32 H32B 110.3 . . ?
C31 C32 H32A 110.3 . . ?
C31 C32 H32B 110.3 . . ?
H32A C32 H32B 108.6 . . ?
O2 C33 H33A 109.7 . . ?
O2 C33 H33B 109.7 . . ?
O2 C33 C34 109.7(9) . . ?
H33A C33 H33B 108.2 . . ?
C34 C33 H33A 109.7 . . ?
C34 C33 H33B 109.7 . . ?
Rb1 C34 H34A 76.3 . . ?
Rb1 C34 H34B 161.7 . . ?
O3 C34 Rb1 53.3(6) . . ?
O3 C34 C33 110.7(9) . . ?
O3 C34 H34A 109.5 . . ?
O3 C34 H34B 109.5 . . ?
C33 C34 Rb1 84.7(6) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
Rb1 C35 H35A 163.1 . . ?
Rb1 C35 H35B 72.0 . . ?
O3 C35 Rb1 57.4(7) . . ?
O3 C35 H35A 108.5 . . ?
O3 C35 H35B 108.5 . . ?
O3 C35 C36 115.0(10) . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 Rb1 87.2(7) . . ?
C36 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
O4 C36 C35 118.5(10) . . ?
O4 C36 H36A 107.7 . . ?
O4 C36 H36B 107.7 . . ?
C35 C36 H36A 107.7 . . ?
C35 C36 H36B 107.7 . . ?
H36A C36 H36B 107.1 . . ?
O4 C37 H37A 110.3 . . ?
O4 C37 H37B 110.3 . . ?
O4 C37 C38 107.0(7) . . ?
H37A C37 H37B 108.6 . . ?
C38 C37 H37A 110.3 . . ?
C38 C37 H37B 110.3 . . ?
O5 C38 C37 117.7(8) . . ?
O5 C38 H38A 107.9 . . ?
O5 C38 H38B 107.9 . . ?
C37 C38 H38A 107.9 . . ?
C37 C38 H38B 107.9 . . ?
H38A C38 H38B 107.2 . . ?
O5 C39 H39A 109.6 . . ?
O5 C39 H39B 109.6 . . ?
O5 C39 C40 110.5(9) . . ?
H39A C39 H39B 108.1 . . ?
C40 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
O6 C40 C39 99.4(7) . . ?
O6 C40 H40A 111.9 . . ?
O6 C40 H40B 111.9 . . ?
C39 C40 H40A 111.9 . . ?
C39 C40 H40B 111.9 . . ?
H40A C40 H40B 109.6 . . ?
O6 C41 H41A 110.9 . . ?
O6 C41 H41B 110.9 . . ?
O6 C41 C42 104.5(9) . . ?
H41A C41 H41B 108.9 . . ?
C42 C41 H41A 110.9 . . ?
C42 C41 H41B 110.9 . . ?
O1 C42 C41 105.3(8) . . ?
O1 C42 H42A 110.7 . . ?
O1 C42 H42B 110.7 . . ?
C41 C42 H42A 110.7 . . ?
C41 C42 H42B 110.7 . . ?
H42A C42 H42B 108.8 . . ?
C31A O1A Rb1 121.4(9) . . ?
C31A O1A C42A 115.4(10) . . ?
C42A O1A Rb1 111.0(9) . . ?
C32A O2A Rb1 111.8(8) . . ?
C33A O2A Rb1 110.1(9) . . ?
C33A O2A C32A 111.9(7) . . ?
C34A O3A Rb1 123.6(5) . . ?
C34A O3A C35A 108.0(6) . . ?
C35A O3A Rb1 127.0(4) . . ?
C36A O4A Rb1 114.9(7) . . ?
C37A O4A Rb1 110.1(7) . . ?
C37A O4A C36A 119.9(9) . . ?
C38A O5A Rb1 120.6(6) . . ?
C39A O5A Rb1 116.6(7) . . ?
C39A O5A C38A 106.5(8) . . ?
C40A O6A Rb1 116.8(8) . . ?
C40A O6A C41A 112.2(9) . . ?
C41A O6A Rb1 123.0(8) . . ?
O1A C31A H31C 110.7 . . ?
O1A C31A H31D 110.7 . . ?
O1A C31A C32A 105.2(9) . . ?
H31C C31A H31D 108.8 . . ?
C32A C31A H31C 110.7 . . ?
C32A C31A H31D 110.7 . . ?
O2A C32A C31A 111.5(11) . . ?
O2A C32A H32C 109.3 . . ?
O2A C32A H32D 109.3 . . ?
C31A C32A H32C 109.3 . . ?
C31A C32A H32D 109.3 . . ?
H32C C32A H32D 108.0 . . ?
O2A C33A H33C 109.3 . . ?
O2A C33A H33D 109.3 . . ?
O2A C33A C34A 111.8(8) . . ?
H33C C33A H33D 107.9 . . ?
C34A C33A H33C 109.3 . . ?
C34A C33A H33D 109.3 . . ?
O3A C34A C33A 110.2(9) . . ?
O3A C34A H34C 109.6 . . ?
O3A C34A H34D 109.6 . . ?
C33A C34A H34C 109.6 . . ?
C33A C34A H34D 109.6 . . ?
H34C C34A H34D 108.1 . . ?
O3A C35A H35C 111.1 . . ?
O3A C35A H35D 111.1 . . ?
O3A C35A C36A 103.5(7) . . ?
H35C C35A H35D 109.0 . . ?
C36A C35A H35C 111.1 . . ?
C36A C35A H35D 111.1 . . ?
O4A C36A C35A 118.7(8) . . ?
O4A C36A H36C 107.6 . . ?
O4A C36A H36D 107.6 . . ?
C35A C36A H36C 107.6 . . ?
C35A C36A H36D 107.6 . . ?
H36C C36A H36D 107.1 . . ?
Rb1 C37A H37C 92.6 . . ?
Rb1 C37A H37D 152.8 . . ?
O4A C37A Rb1 49.3(6) . . ?
O4A C37A H37C 105.6 . . ?
O4A C37A H37D 105.6 . . ?
O4A C37A C38A 126.9(10) . . ?
H37C C37A H37D 106.1 . . ?
C38A C37A Rb1 87.5(6) . . ?
C38A C37A H37C 105.6 . . ?
C38A C37A H37D 105.6 . . ?
O5A C38A C37A 103.7(8) . . ?
O5A C38A H38C 111.0 . . ?
O5A C38A H38D 111.0 . . ?
C37A C38A H38C 111.0 . . ?
C37A C38A H38D 111.0 . . ?
H38C C38A H38D 109.0 . . ?
O5A C39A H39C 111.0 . . ?
O5A C39A H39D 111.0 . . ?
O5A C39A C40A 104.0(8) . . ?
H39C C39A H39D 109.0 . . ?
C40A C39A H39C 111.0 . . ?
C40A C39A H39D 111.0 . . ?
O6A C40A C39A 118.4(10) . . ?
O6A C40A H40C 107.7 . . ?
O6A C40A H40D 107.7 . . ?
C39A C40A H40C 107.7 . . ?
C39A C40A H40D 107.7 . . ?
H40C C40A H40D 107.1 . . ?
O6A C41A H41C 111.2 . . ?
O6A C41A H41D 111.2 . . ?
O6A C41A C42A 102.7(11) . . ?
H41C C41A H41D 109.1 . . ?
C42A C41A H41C 111.2 . . ?
C42A C41A H41D 111.2 . . ?
Rb1 C42A H42C 82.1 . . ?
Rb1 C42A H42D 156.7 . . ?
O1A C42A Rb1 48.7(7) . . ?
O1A C42A C41A 116.4(12) . . ?
O1A C42A H42C 108.2 . . ?
O1A C42A H42D 108.2 . . ?
C41A C42A Rb1 88.0(8) . . ?
C41A C42A H42C 108.2 . . ?
C41A C42A H42D 108.2 . . ?
H42C C42A H42D 107.3 . . ?
Be1 Cl1 Rb1 124.53(9) . . ?
N1 Si1 C1 114.11(12) . . ?
N1 Si1 C3 113.27(15) . . ?
N1 Si1 C4 110.32(16) . . ?
C1 Si1 C3 105.44(17) . . ?
C1 Si1 C4 104.66(17) . . ?
C3 Si1 C4 108.52(18) . . ?
N2 Si2 C2 113.39(12) . . ?
N2 Si2 C17 110.24(12) . . ?
N2 Si2 C18 113.58(13) . . ?
C2 Si2 C18 106.12(14) . . ?
C17 Si2 C2 105.74(14) . . ?
C17 Si2 C18 107.27(15) . . ?
C5 N1 Si1 116.39(15) . . ?
C5 N1 Be1 117.9(2) . . ?
Be1 N1 Si1 125.58(18) . . ?
C19 N2 Si2 116.10(15) . . ?
C19 N2 Be1 117.8(2) . . ?
Be1 N2 Si2 126.08(17) . . ?
Si1 C1 H1A 107.8 . . ?
Si1 C1 H1B 107.8 . . ?
H1A C1 H1B 107.1 . . ?
C2 C1 Si1 118.0(2) . . ?
C2 C1 H1A 107.8 . . ?
C2 C1 H1B 107.8 . . ?
Si2 C2 H2A 108.4 . . ?
Si2 C2 H2B 108.4 . . ?
C1 C2 Si2 115.4(2) . . ?
C1 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C10 C9 120.0 . . ?
C5 C10 C14 121.56(19) . . ?
C9 C10 C14 118.37(19) . . ?
C10 C5 N1 119.20(15) . . ?
C6 C5 N1 120.73(15) . . ?
C6 C5 C10 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 C11 123.44(18) . . ?
C7 C6 C11 116.56(18) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C6 C11 H11 107.9 . . ?
C6 C11 C12 111.4(3) . . ?
C6 C11 C13 111.5(3) . . ?
C12 C11 H11 107.9 . . ?
C13 C11 H11 107.9 . . ?
C13 C11 C12 110.0(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 107.7 . . ?
C10 C14 C15 113.3(4) . . ?
C10 C14 C16 110.2(3) . . ?
C15 C14 H14 107.7 . . ?
C16 C14 H14 107.7 . . ?
C16 C14 C15 110.0(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N2 119.7(2) . . ?
C24 C19 N2 121.2(2) . . ?
C24 C19 C20 119.1(2) . . ?
C19 C20 C25 120.9(2) . . ?
C21 C20 C19 118.6(3) . . ?
C21 C20 C25 120.5(2) . . ?
Rb1 C21 H21 104.3 . . ?
C20 C21 Rb1 91.70(15) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 Rb1 74.40(17) . . ?
C22 C21 C20 122.1(3) . . ?
C22 C21 H21 118.9 . . ?
Rb1 C22 H22 101.3 . . ?
C21 C22 Rb1 82.51(17) . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.2(3) . . ?
C23 C22 Rb1 86.14(17) . . ?
C23 C22 H22 120.4 . . ?
Rb1 C23 H23 107.3 . . ?
C22 C23 Rb1 71.17(17) . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.8(3) . . ?
C24 C23 Rb1 91.89(16) . . ?
C24 C23 H23 119.1 . . ?
C19 C24 C28 122.3(2) . . ?
C23 C24 C19 119.1(2) . . ?
C23 C24 C28 118.6(2) . . ?
C20 C25 H25 107.6 . . ?
C20 C25 C26 110.6(3) . . ?
C20 C25 C27 113.1(3) . . ?
C26 C25 H25 107.6 . . ?
C26 C25 C27 110.1(3) . . ?
C27 C25 H25 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 107.7 . . ?
C24 C28 C29 111.4(2) . . ?
C24 C28 C30 112.2(2) . . ?
C29 C28 H28 107.7 . . ?
C30 C28 H28 107.7 . . ?
C30 C28 C29 109.9(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 Be1 Cl1 116.3(2) . . ?
N1 Be1 N2 128.2(2) . . ?
N2 Be1 Cl1 115.42(19) . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
C48 C47 H47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C44 120.0 . . ?
C44 C49 H49 120.0 . . ?
C49 C44 C43 120.1(4) . . ?
C45 C44 C43 119.9(4) . . ?
C45 C44 C49 120.0 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46 120.0 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C44A C43A H43D 109.5 . . ?
C44A C43A H43E 109.5 . . ?
C44A C43A H43F 109.5 . . ?
C45A C44A C43A 117.2(11) . . ?
C45A C44A C49A 120.0 . . ?
C49A C44A C43A 122.8(11) . . ?
C44A C45A H45A 120.0 . . ?
C46A C45A C44A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C45A C46A C47A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C48A C47A C46A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C49A C48A C47A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C44A C49A H49A 120.0 . . ?
C48A C49A C44A 120.0 . . ?
C48A C49A H49A 120.0 . . ?

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
Rb1 O1 C31 C32 -50.8(9) . . . . ?
Rb1 O1 C42 C41 -49.9(16) . . . . ?
Rb1 O2 C32 C31 -38.0(16) . . . . ?
Rb1 O2 C33 C34 25.3(10) . . . . ?
Rb1 O3 C34 C33 66.2(12) . . . . ?
Rb1 O3 C35 C36 -68.7(12) . . . . ?
Rb1 O4 C36 C35 -7.7(14) . . . . ?
Rb1 O4 C37 C38 32.1(12) . . . . ?
Rb1 O5 C38 C37 53.7(10) . . . . ?
Rb1 O5 C39 C40 60.8(8) . . . . ?
Rb1 O6 C40 C39 49.4(11) . . . . ?
Rb1 O6 C41 C42 -59.5(7) . . . . ?
Rb1 C35 C36 O4 6.4(12) . . . . ?
Rb1 O1A C31A C32A 45(2) . . . . ?
Rb1 O1A C42A C41A 60.7(14) . . . . ?
Rb1 O2A C32A C31A 56.0(11) . . . . ?
Rb1 O2A C33A C34A -63.1(16) . . . . ?
Rb1 O3A C34A C33A -14.3(12) . . . . ?
Rb1 O3A C35A C36A 23.2(12) . . . . ?
Rb1 O4A C36A C35A 53.7(11) . . . . ?
Rb1 O4A C37A C38A 44.1(14) . . . . ?
Rb1 O5A C38A C37A 35.7(10) . . . . ?
Rb1 O5A C39A C40A -58.7(11) . . . . ?
Rb1 O6A C40A C39A -26.4(14) . . . . ?
Rb1 O6A C41A C42A 33.8(19) . . . . ?
Rb1 C37A C38A O5A -24.5(7) . . . . ?
Rb1 C21 C22 C23 81.3(3) . . . . ?
Rb1 C22 C23 C24 80.2(2) . . . . ?
Rb1 C23 C24 C19 68.0(2) . . . . ?
Rb1 C23 C24 C28 -113.2(2) . . . . ?
O1 C31 C32 O2 58.4(15) . . . . ?
O2 C33 C34 Rb1 -17.6(7) . . . . ?
O2 C33 C34 O3 -65.1(15) . . . . ?
O3 C35 C36 O4 58.2(19) . . . . ?
O4 C37 C38 O5 -59.0(13) . . . . ?
O5 C39 C40 O6 -70.4(11) . . . . ?
O6 C41 C42 O1 70.9(14) . . . . ?
C31 O1 C42 C41 176.4(10) . . . . ?
C32 O2 C33 C34 176.7(11) . . . . ?
C33 O2 C32 C31 171.9(9) . . . . ?
C34 O3 C35 Rb1 -113.6(12) . . . . ?
C34 O3 C35 C36 177.6(12) . . . . ?
C35 O3 C34 Rb1 110.7(13) . . . . ?
C35 O3 C34 C33 176.9(11) . . . . ?
C36 O4 C37 C38 -171.4(11) . . . . ?
C37 O4 C36 C35 -167.5(12) . . . . ?
C38 O5 C39 C40 -170.8(7) . . . . ?
C39 O5 C38 C37 -76.4(10) . . . . ?
C40 O6 C41 C42 166.4(9) . . . . ?
C41 O6 C40 C39 175.4(8) . . . . ?
C42 O1 C31 C32 87.4(14) . . . . ?
O1A C31A C32A O2A -67(2) . . . . ?
O2A C33A C34A O3A 52.6(18) . . . . ?
O3A C35A C36A O4A -49.9(13) . . . . ?
O4A C37A C38A O5A -56.4(16) . . . . ?
O5A C39A C40A O6A 56.4(16) . . . . ?
O6A C41A C42A Rb1 -22.5(13) . . . . ?
O6A C41A C42A O1A -64(2) . . . . ?
C31A O1A C42A Rb1 -143.1(17) . . . . ?
C31A O1A C42A C41A -82(2) . . . . ?
C32A O2A C33A C34A 171.9(11) . . . . ?
C33A O2A C32A C31A -179.9(13) . . . . ?
C34A O3A C35A C36A -170.3(8) . . . . ?
C35A O3A C34A C33A 178.6(10) . . . . ?
C36A O4A C37A Rb1 136.8(13) . . . . ?
C36A O4A C37A C38A -179.1(11) . . . . ?
C37A O4A C36A C35A -81.1(15) . . . . ?
C38A O5A C39A C40A 163.3(9) . . . . ?
C39A O5A C38A C37A 171.6(10) . . . . ?
C40A O6A C41A C42A -178.3(11) . . . . ?
C41A O6A C40A C39A -176.4(14) . . . . ?
C42A O1A C31A C32A -176.2(12) . . . . ?
Si1 N1 C5 C10 94.00(17) . . . . ?
Si1 N1 C5 C6 -82.95(18) . . . . ?
Si1 N1 Be1 Cl1 151.03(16) . . . . ?
Si1 N1 Be1 N2 -28.0(4) . . . . ?
Si1 C1 C2 Si2 73.6(3) . . . . ?
Si2 N2 C19 C20 92.8(2) . . . . ?
Si2 N2 C19 C24 -86.5(2) . . . . ?
Si2 N2 Be1 Cl1 159.92(14) . . . . ?
Si2 N2 Be1 N1 -21.0(4) . . . . ?
N1 Si1 C1 C2 -66.9(3) . . . . ?
N1 C5 C6 C7 176.93(19) . . . . ?
N1 C5 C6 C11 -3.6(3) . . . . ?
N2 Si2 C2 C1 -70.2(2) . . . . ?
N2 C19 C20 C21 -179.7(2) . . . . ?
N2 C19 C20 C25 1.0(3) . . . . ?
N2 C19 C24 C23 180.0(2) . . . . ?
N2 C19 C24 C28 1.2(3) . . . . ?
C1 Si1 N1 C5 -130.66(18) . . . . ?
C1 Si1 N1 Be1 53.7(2) . . . . ?
C2 Si2 N2 C19 -127.97(19) . . . . ?
C2 Si2 N2 Be1 54.8(2) . . . . ?
C3 Si1 N1 C5 108.68(19) . . . . ?
C3 Si1 N1 Be1 -66.9(3) . . . . ?
C3 Si1 C1 C2 58.0(3) . . . . ?
C4 Si1 N1 C5 -13.2(2) . . . . ?
C4 Si1 N1 Be1 171.2(2) . . . . ?
C4 Si1 C1 C2 172.4(2) . . . . ?
C10 C5 C6 C7 0.0 . . . . ?
C10 C5 C6 C11 179.4(3) . . . . ?
C5 N1 Be1 Cl1 -24.5(3) . . . . ?
C5 N1 Be1 N2 156.4(2) . . . . ?
C5 C10 C9 C8 0.0 . . . . ?
C5 C10 C14 C15 -142.9(4) . . . . ?
C5 C10 C14 C16 93.4(3) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C5 C6 C11 C12 -121.3(3) . . . . ?
C5 C6 C11 C13 115.3(3) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C6 C11 C12 58.1(3) . . . . ?
C7 C6 C11 C13 -65.3(3) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C9 C10 C5 N1 -176.98(19) . . . . ?
C9 C10 C5 C6 0.0 . . . . ?
C9 C10 C14 C15 40.1(4) . . . . ?
C9 C10 C14 C16 -83.6(3) . . . . ?
C11 C6 C7 C8 -179.5(2) . . . . ?
C14 C10 C5 N1 6.1(3) . . . . ?
C14 C10 C5 C6 -176.9(2) . . . . ?
C14 C10 C9 C8 177.0(2) . . . . ?
C17 Si2 N2 C19 -9.6(2) . . . . ?
C17 Si2 N2 Be1 173.1(2) . . . . ?
C17 Si2 C2 C1 168.9(2) . . . . ?
C18 Si2 N2 C19 110.8(2) . . . . ?
C18 Si2 N2 Be1 -66.5(2) . . . . ?
C18 Si2 C2 C1 55.2(3) . . . . ?
C19 N2 Be1 Cl1 -17.3(3) . . . . ?
C19 N2 Be1 N1 161.8(2) . . . . ?
C19 C20 C21 Rb1 -72.2(2) . . . . ?
C19 C20 C21 C22 0.4(4) . . . . ?
C19 C20 C25 C26 95.3(3) . . . . ?
C19 C20 C25 C27 -140.6(3) . . . . ?
C19 C24 C28 C29 115.2(3) . . . . ?
C19 C24 C28 C30 -121.1(3) . . . . ?
C20 C19 C24 C23 0.6(3) . . . . ?
C20 C19 C24 C28 -178.2(2) . . . . ?
C20 C21 C22 Rb1 -82.0(2) . . . . ?
C20 C21 C22 C23 -0.7(4) . . . . ?
C21 C20 C25 C26 -83.9(3) . . . . ?
C21 C20 C25 C27 40.2(4) . . . . ?
C21 C22 C23 Rb1 -79.2(3) . . . . ?
C21 C22 C23 C24 1.0(4) . . . . ?
C22 C23 C24 C19 -0.9(4) . . . . ?
C22 C23 C24 C28 177.9(2) . . . . ?
C23 C24 C28 C29 -63.6(3) . . . . ?
C23 C24 C28 C30 60.1(3) . . . . ?
C24 C19 C20 C21 -0.4(3) . . . . ?
C24 C19 C20 C25 -179.6(2) . . . . ?
C25 C20 C21 Rb1 107.1(2) . . . . ?
C25 C20 C21 C22 179.7(3) . . . . ?
Be1 N1 C5 C10 -90.0(2) . . . . ?
Be1 N1 C5 C6 93.0(2) . . . . ?
Be1 N2 C19 C20 -89.7(3) . . . . ?
Be1 N2 C19 C24 90.9(3) . . . . ?
C43 C44 C45 C46 178.8(6) . . . . ?
C47 C48 C49 C44 0.0 . . . . ?
C48 C47 C46 C45 0.0 . . . . ?
C48 C49 C44 C43 -178.8(6) . . . . ?
C48 C49 C44 C45 0.0 . . . . ?
C49 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C43A C44A C45A C46A 180.0(10) . . . . ?
C43A C44A C49A C48A -180.0(11) . . . . ?
C44A C45A C46A C47A 0.0 . . . . ?
C45A C44A C49A C48A 0.0 . . . . ?
C45A C46A C47A C48A 0.0 . . . . ?
C46A C47A C48A C49A 0.0 . . . . ?
C47A C48A C49A C44A 0.0 . . . . ?
C49A C44A C45A C46A 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 1.000 381.5 72.8 ?
2 0.500 0.000 0.500 381.5 72.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
####################################################################### 
# 
# 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_s22msh68-cpd-10
_database_code_depnum_ccdc_archive 'CCDC 2356406'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2024-05-19 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;
_audit_creation_date             2022-09-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H50 Be Cl N2 Si2, C16 H32 Na O8, 2(C6 H6)'
_chemical_formula_sum            'C58 H94 Be Cl N2 Na O8 Si2'
_chemical_formula_weight         1070.98
_chemical_melting_point          ?
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'
Be Be 0.0038 0.0014 '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'
N N 0.0311 0.0180 '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'
O O 0.0492 0.0322 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.18290(10)
_cell_length_b                   17.50930(10)
_cell_length_c                   29.9100(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.7250(10)
_cell_angle_gamma                90
_cell_volume                     6336.32(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35607
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.2150
_cell_measurement_theta_min      3.9060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.350
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.087
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            83688
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.353
_diffrn_reflns_theta_min         3.780
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11323
_reflns_number_total             12658
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         12658
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0556P)²+2.3033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1065
_refine_special_details          
;
In addition to one cation and one anion, the asymmetric unit plays 
host to a pair of benzene molecules.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C25(H25), C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B),
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
  C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,
 H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C21(H21), C22(H22), C23(H23), C47(H47), C48(H48),
 C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56),
  C57(H57), C58(H58)
2.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cl1 Cl 0.76564(3) 0.31521(2) 0.58081(2) 0.03328(9) Uani 1 1 d . . . . .
Si1 Si 0.74384(3) 0.09152(2) 0.66599(2) 0.02682(9) Uani 1 1 d . . . . .
Si2 Si 0.47252(3) 0.19536(2) 0.63877(2) 0.02851(9) Uani 1 1 d . . . . .
N1 N 0.57647(8) 0.25796(6) 0.62934(4) 0.0225(2) Uani 1 1 d . . . . .
N2 N 0.75817(9) 0.15535(6) 0.62310(4) 0.0223(2) Uani 1 1 d . . . . .
C1 C 0.59799(12) 0.05987(8) 0.66947(5) 0.0342(3) Uani 1 1 d . . . . .
H1A H 0.5682 0.0385 0.6399 0.041 Uiso 1 1 calc R U . . .
H1B H 0.5996 0.0179 0.6917 0.041 Uiso 1 1 calc R U . . .
C2 C 0.51722(12) 0.12133(8) 0.68248(5) 0.0349(3) Uani 1 1 d . . . . .
H2A H 0.5521 0.1479 0.7097 0.042 Uiso 1 1 calc R U . . .
H2B H 0.4503 0.0953 0.6907 0.042 Uiso 1 1 calc R U . . .
C3 C 0.82324(14) 0.00185(9) 0.65757(6) 0.0414(4) Uani 1 1 d . . . . .
H3A H 0.7951 -0.0214 0.6287 0.062 Uiso 1 1 calc R U . . .
H3B H 0.8144 -0.0341 0.6820 0.062 Uiso 1 1 calc R U . . .
H3C H 0.9017 0.0142 0.6576 0.062 Uiso 1 1 calc R U . . .
C4 C 0.79265(15) 0.12908(10) 0.72399(5) 0.0414(4) Uani 1 1 d . . . . .
H4A H 0.8682 0.1487 0.7246 0.062 Uiso 1 1 calc R U . . .
H4B H 0.7915 0.0877 0.7460 0.062 Uiso 1 1 calc R U . . .
H4C H 0.7437 0.1703 0.7315 0.062 Uiso 1 1 calc R U . . .
C5 C 0.84699(11) 0.13801(7) 0.59732(5) 0.0266(3) Uani 1 1 d . . . . .
C6 C 0.82629(13) 0.09364(8) 0.55782(5) 0.0343(3) Uani 1 1 d . . . . .
C7 C 0.91529(17) 0.07381(10) 0.53442(7) 0.0501(5) Uani 1 1 d . . . . .
H7 H 0.9020 0.0442 0.5077 0.060 Uiso 1 1 calc R U . . .
C8 C 1.02182(16) 0.09645(11) 0.54935(8) 0.0573(5) Uani 1 1 d . . . . .
H8 H 1.0813 0.0814 0.5334 0.069 Uiso 1 1 calc R U . . .
C9 C 1.04149(14) 0.14059(10) 0.58712(7) 0.0492(5) Uani 1 1 d . . . . .
H9 H 1.1149 0.1566 0.5969 0.059 Uiso 1 1 calc R U . . .
C10 C 0.95579(12) 0.16272(8) 0.61166(6) 0.0345(3) Uani 1 1 d . . . . .
C11 C 0.70981(14) 0.06921(9) 0.54072(5) 0.0383(3) Uani 1 1 d . . . . .
H11 H 0.6669 0.0684 0.5672 0.046 Uiso 1 1 calc R U . . .
C12 C 0.65451(18) 0.12784(12) 0.50760(7) 0.0560(5) Uani 1 1 d . . . . .
H12A H 0.6579 0.1784 0.5218 0.084 Uiso 1 1 calc R U . . .
H12B H 0.5771 0.1135 0.4991 0.084 Uiso 1 1 calc R U . . .
H12C H 0.6930 0.1293 0.4806 0.084 Uiso 1 1 calc R U . . .
C13 C 0.7019(2) -0.01112(12) 0.52007(8) 0.0668(6) Uani 1 1 d . . . . .
H13A H 0.7355 -0.0111 0.4919 0.100 Uiso 1 1 calc R U . . .
H13B H 0.6241 -0.0261 0.5140 0.100 Uiso 1 1 calc R U . . .
H13C H 0.7411 -0.0475 0.5412 0.100 Uiso 1 1 calc R U . . .
C14 C 0.98270(12) 0.21300(9) 0.65263(6) 0.0396(4) Uani 1 1 d . . . . .
H14 H 0.9116 0.2247 0.6649 0.047 Uiso 1 1 calc R U . . .
C15 C 1.03367(16) 0.28917(11) 0.64051(8) 0.0569(5) Uani 1 1 d . . . . .
H15A H 1.1048 0.2797 0.6292 0.085 Uiso 1 1 calc R U . . .
H15B H 1.0452 0.3216 0.6674 0.085 Uiso 1 1 calc R U . . .
H15C H 0.9837 0.3149 0.6172 0.085 Uiso 1 1 calc R U . . .
C16 C 1.05894(15) 0.17295(12) 0.69015(7) 0.0552(5) Uani 1 1 d . . . . .
H16A H 1.0245 0.1252 0.6984 0.083 Uiso 1 1 calc R U . . .
H16B H 1.0707 0.2064 0.7165 0.083 Uiso 1 1 calc R U . . .
H16C H 1.1301 0.1617 0.6794 0.083 Uiso 1 1 calc R U . . .
C17 C 0.41600(14) 0.14095(10) 0.58691(6) 0.0464(4) Uani 1 1 d . . . . .
H17A H 0.3812 0.1766 0.5643 0.070 Uiso 1 1 calc R U . . .
H17B H 0.3610 0.1039 0.5947 0.070 Uiso 1 1 calc R U . . .
H17C H 0.4764 0.1140 0.5747 0.070 Uiso 1 1 calc R U . . .
C18 C 0.35637(12) 0.24744(10) 0.66144(7) 0.0449(4) Uani 1 1 d . . . . .
H18A H 0.3822 0.2680 0.6913 0.067 Uiso 1 1 calc R U . . .
H18B H 0.2950 0.2121 0.6638 0.067 Uiso 1 1 calc R U . . .
H18C H 0.3313 0.2894 0.6411 0.067 Uiso 1 1 calc R U . . .
C19 C 0.55243(10) 0.33722(7) 0.63423(4) 0.0233(2) Uani 1 1 d . . . . .
C20 C 0.49139(11) 0.37850(8) 0.59922(5) 0.0299(3) Uani 1 1 d . . . . .
C21 C 0.45834(13) 0.45324(9) 0.60700(6) 0.0383(3) Uani 1 1 d . . . . .
H21 H 0.4152 0.4803 0.5836 0.046 Uiso 1 1 calc R U . . .
C22 C 0.48705(13) 0.48846(8) 0.64791(6) 0.0402(4) Uani 1 1 d . . . . .
H22 H 0.4608 0.5383 0.6533 0.048 Uiso 1 1 calc R U . . .
C23 C 0.55451(12) 0.45034(8) 0.68113(5) 0.0344(3) Uani 1 1 d . . . . .
H23 H 0.5779 0.4757 0.7087 0.041 Uiso 1 1 calc R U . . .
C24 C 0.58897(11) 0.37519(8) 0.67492(5) 0.0273(3) Uani 1 1 d . . . . .
C25 C 0.46355(13) 0.34429(9) 0.55265(5) 0.0368(3) Uani 1 1 d . . . . .
H25 H 0.4971 0.2921 0.5530 0.044 Uiso 1 1 calc R U . . .
C26 C 0.51409(18) 0.39181(12) 0.51723(6) 0.0545(5) Uani 1 1 d . . . . .
H26A H 0.4787 0.4421 0.5147 0.082 Uiso 1 1 calc R U . . .
H26B H 0.5023 0.3657 0.4881 0.082 Uiso 1 1 calc R U . . .
H26C H 0.5935 0.3980 0.5263 0.082 Uiso 1 1 calc R U . . .
C27 C 0.33883(15) 0.33564(12) 0.53968(7) 0.0541(5) Uani 1 1 d . . . . .
H27A H 0.3076 0.3047 0.5624 0.081 Uiso 1 1 calc R U . . .
H27B H 0.3250 0.3105 0.5103 0.081 Uiso 1 1 calc R U . . .
H27C H 0.3041 0.3862 0.5381 0.081 Uiso 1 1 calc R U . . .
C28 C 0.66641(12) 0.33664(8) 0.71128(5) 0.0316(3) Uani 1 1 d . . . . .
H28 H 0.6839 0.2849 0.6998 0.038 Uiso 1 1 calc R U . . .
C29 C 0.77553(14) 0.38060(12) 0.71995(6) 0.0499(4) Uani 1 1 d . . . . .
H29A H 0.8066 0.3878 0.6915 0.075 Uiso 1 1 calc R U . . .
H29B H 0.8278 0.3516 0.7409 0.075 Uiso 1 1 calc R U . . .
H29C H 0.7621 0.4305 0.7331 0.075 Uiso 1 1 calc R U . . .
C30 C 0.61430(15) 0.32506(11) 0.75490(5) 0.0447(4) Uani 1 1 d . . . . .
H30A H 0.5922 0.3746 0.7662 0.067 Uiso 1 1 calc R U . . .
H30B H 0.6682 0.3010 0.7775 0.067 Uiso 1 1 calc R U . . .
H30C H 0.5491 0.2921 0.7490 0.067 Uiso 1 1 calc R U . . .
Be1 Be 0.69409(13) 0.23522(9) 0.61388(5) 0.0220(3) Uani 1 1 d . . . . .
Na1 Na -0.00221(5) 0.35914(3) 0.40052(2) 0.03475(13) Uani 1 1 d . . . . .
O1 O 0.11385(8) 0.28369(6) 0.45618(3) 0.0324(2) Uani 1 1 d . . . . .
O2 O 0.05444(9) 0.24067(6) 0.36757(4) 0.0390(2) Uani 1 1 d . . . . .
O3 O -0.16465(9) 0.28154(7) 0.37368(4) 0.0414(3) Uani 1 1 d . . . . .
O4 O -0.10624(9) 0.32519(6) 0.46266(4) 0.0352(2) Uani 1 1 d . . . . .
O5 O 0.07883(8) 0.46465(5) 0.44725(3) 0.0310(2) Uani 1 1 d . . . . .
O6 O 0.16749(9) 0.40657(6) 0.37312(4) 0.0361(2) Uani 1 1 d . . . . .
O7 O -0.04195(10) 0.40677(6) 0.32333(4) 0.0397(2) Uani 1 1 d . . . . .
O8 O -0.13202(9) 0.46641(6) 0.39715(4) 0.0370(2) Uani 1 1 d . . . . .
C31 C 0.14257(14) 0.20932(9) 0.44245(6) 0.0390(3) Uani 1 1 d . . . . .
H31A H 0.0845 0.1722 0.4481 0.047 Uiso 1 1 calc R U . . .
H31B H 0.2133 0.1929 0.4594 0.047 Uiso 1 1 calc R U . . .
C32 C 0.15341(14) 0.21360(9) 0.39290(6) 0.0414(4) Uani 1 1 d . . . . .
H32A H 0.2152 0.2482 0.3881 0.050 Uiso 1 1 calc R U . . .
H32B H 0.1712 0.1622 0.3819 0.050 Uiso 1 1 calc R U . . .
C33 C -0.03025(15) 0.18487(10) 0.35934(6) 0.0464(4) Uani 1 1 d . . . . .
H33A H -0.0404 0.1574 0.3875 0.056 Uiso 1 1 calc R U . . .
H33B H -0.0106 0.1472 0.3369 0.056 Uiso 1 1 calc R U . . .
C34 C -0.13423(16) 0.22619(11) 0.34186(6) 0.0494(4) Uani 1 1 d . . . . .
H34A H -0.1234 0.2522 0.3133 0.059 Uiso 1 1 calc R U . . .
H34B H -0.1950 0.1888 0.3354 0.059 Uiso 1 1 calc R U . . .
C35 C -0.22460(14) 0.25063(11) 0.40759(6) 0.0472(4) Uani 1 1 d . . . . .
H35A H -0.1918 0.2014 0.4185 0.057 Uiso 1 1 calc R U . . .
H35B H -0.3026 0.2417 0.3953 0.057 Uiso 1 1 calc R U . . .
C36 C -0.21817(13) 0.30790(10) 0.44563(6) 0.0430(4) Uani 1 1 d . . . . .
H36A H -0.2563 0.3555 0.4348 0.052 Uiso 1 1 calc R U . . .
H36B H -0.2569 0.2871 0.4703 0.052 Uiso 1 1 calc R U . . .
C37 C -0.05392(14) 0.26783(9) 0.49180(5) 0.0388(3) Uani 1 1 d . . . . .
H37A H -0.0673 0.2166 0.4783 0.047 Uiso 1 1 calc R U . . .
H37B H -0.0836 0.2688 0.5212 0.047 Uiso 1 1 calc R U . . .
C38 C 0.06724(13) 0.28528(9) 0.49786(5) 0.0371(3) Uani 1 1 d . . . . .
H38A H 0.0791 0.3364 0.5117 0.044 Uiso 1 1 calc R U . . .
H38B H 0.1058 0.2475 0.5187 0.044 Uiso 1 1 calc R U . . .
C39 C 0.19350(12) 0.47125(9) 0.44256(5) 0.0366(3) Uani 1 1 d . . . . .
H39A H 0.2334 0.4271 0.4574 0.044 Uiso 1 1 calc R U . . .
H39B H 0.2230 0.5182 0.4580 0.044 Uiso 1 1 calc R U . . .
C40 C 0.21461(13) 0.47424(9) 0.39404(6) 0.0392(3) Uani 1 1 d . . . . .
H40A H 0.1798 0.5202 0.3792 0.047 Uiso 1 1 calc R U . . .
H40B H 0.2950 0.4761 0.3918 0.047 Uiso 1 1 calc R U . . .
C41 C 0.15197(15) 0.41024(10) 0.32516(5) 0.0447(4) Uani 1 1 d . . . . .
H41A H 0.1513 0.3578 0.3127 0.054 Uiso 1 1 calc R U . . .
H41B H 0.2147 0.4381 0.3145 0.054 Uiso 1 1 calc R U . . .
C42 C 0.04562(16) 0.44979(10) 0.30804(5) 0.0445(4) Uani 1 1 d . . . . .
H42A H 0.0454 0.5026 0.3198 0.053 Uiso 1 1 calc R U . . .
H42B H 0.0369 0.4519 0.2747 0.053 Uiso 1 1 calc R U . . .
C43 C -0.14592(15) 0.44511(10) 0.31864(6) 0.0460(4) Uani 1 1 d . . . . .
H43A H -0.2057 0.4071 0.3200 0.055 Uiso 1 1 calc R U . . .
H43B H -0.1575 0.4702 0.2888 0.055 Uiso 1 1 calc R U . . .
C44 C -0.15280(15) 0.50421(10) 0.35475(6) 0.0432(4) Uani 1 1 d . . . . .
H44A H -0.0972 0.5448 0.3524 0.052 Uiso 1 1 calc R U . . .
H44B H -0.2271 0.5279 0.3515 0.052 Uiso 1 1 calc R U . . .
C45 C -0.10132(14) 0.51622(10) 0.43424(6) 0.0421(4) Uani 1 1 d . . . . .
H45A H -0.1202 0.4919 0.4622 0.051 Uiso 1 1 calc R U . . .
H45B H -0.1442 0.5642 0.4298 0.051 Uiso 1 1 calc R U . . .
C46 C 0.02001(14) 0.53464(8) 0.43943(6) 0.0387(3) Uani 1 1 d . . . . .
H46A H 0.0402 0.5594 0.4118 0.046 Uiso 1 1 calc R U . . .
H46B H 0.0385 0.5699 0.4651 0.046 Uiso 1 1 calc R U . . .
C47 C 0.42102(16) 0.30530(11) 0.34983(7) 0.0499(4) Uani 1 1 d . . . . .
H47 H 0.4120 0.3522 0.3338 0.060 Uiso 1 1 calc R U . . .
C48 C 0.44638(18) 0.30573(11) 0.39571(7) 0.0563(5) Uani 1 1 d . . . . .
H48 H 0.4552 0.3529 0.4114 0.068 Uiso 1 1 calc R U . . .
C49 C 0.45913(18) 0.23765(13) 0.41912(7) 0.0581(5) Uani 1 1 d . . . . .
H49 H 0.4764 0.2379 0.4509 0.070 Uiso 1 1 calc R U . . .
C50 C 0.44674(16) 0.16921(11) 0.39607(7) 0.0552(5) Uani 1 1 d . . . . .
H50 H 0.4558 0.1222 0.4119 0.066 Uiso 1 1 calc R U . . .
C51 C 0.42103(18) 0.16943(11) 0.34985(7) 0.0561(5) Uani 1 1 d . . . . .
H51 H 0.4119 0.1225 0.3339 0.067 Uiso 1 1 calc R U . . .
C52 C 0.40866(17) 0.23735(11) 0.32701(7) 0.0529(4) Uani 1 1 d . . . . .
H52 H 0.3914 0.2373 0.2952 0.063 Uiso 1 1 calc R U . . .
C53 C -0.2627(2) 0.51884(12) 0.18956(9) 0.0705(6) Uani 1 1 d . . . . .
H53 H -0.2785 0.4813 0.1668 0.085 Uiso 1 1 calc R U . . .
C54 C -0.16242(19) 0.55786(13) 0.19361(8) 0.0673(6) Uani 1 1 d . . . . .
H54 H -0.1093 0.5473 0.1736 0.081 Uiso 1 1 calc R U . . .
C55 C -0.14115(16) 0.61155(12) 0.22665(8) 0.0575(5) Uani 1 1 d . . . . .
H55 H -0.0728 0.6382 0.2296 0.069 Uiso 1 1 calc R U . . .
C56 C -0.21759(15) 0.62734(11) 0.25560(6) 0.0489(4) Uani 1 1 d . . . . .
H56 H -0.2022 0.6650 0.2783 0.059 Uiso 1 1 calc R U . . .
C57 C -0.31632(14) 0.58861(10) 0.25174(6) 0.0466(4) Uani 1 1 d . . . . .
H57 H -0.3688 0.5991 0.2720 0.056 Uiso 1 1 calc R U . . .
C58 C -0.33902(16) 0.53516(11) 0.21888(8) 0.0564(5) Uani 1 1 d . . . . .
H58 H -0.4078 0.5090 0.2161 0.068 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
Cl1 Be1 1.9752(16) . ?
Si1 N2 1.7257(11) . ?
Si1 C1 1.8757(15) . ?
Si1 C3 1.8765(15) . ?
Si1 C4 1.8851(16) . ?
Si2 N1 1.7229(11) . ?
Si2 C2 1.8758(16) . ?
Si2 C17 1.8810(17) . ?
Si2 C18 1.8757(16) . ?
N1 C19 1.4294(16) . ?
N1 Be1 1.6065(18) . ?
N2 C5 1.4329(16) . ?
N2 Be1 1.6097(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.539(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.412(2) . ?
C5 C10 1.412(2) . ?
C6 C7 1.401(2) . ?
C6 C11 1.513(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.367(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.399(2) . ?
C10 C14 1.513(2) . ?
C11 H11 1.0000 . ?
C11 C12 1.527(2) . ?
C11 C13 1.535(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.533(2) . ?
C14 C16 1.539(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.4106(19) . ?
C19 C24 1.4122(19) . ?
C20 C21 1.397(2) . ?
C20 C25 1.518(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.4001(19) . ?
C24 C28 1.513(2) . ?
C25 H25 1.0000 . ?
C25 C26 1.532(2) . ?
C25 C27 1.531(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.532(2) . ?
C28 C30 1.530(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Na1 O1 2.4423(12) . ?
Na1 O2 2.4311(12) . ?
Na1 O3 2.4565(12) . ?
Na1 O4 2.4424(11) . ?
Na1 O5 2.4532(11) . ?
Na1 O6 2.4561(12) . ?
Na1 O7 2.4491(12) . ?
Na1 O8 2.4497(12) . ?
O1 C31 1.4214(17) . ?
O1 C38 1.4295(17) . ?
O2 C32 1.428(2) . ?
O2 C33 1.4213(19) . ?
O3 C34 1.437(2) . ?
O3 C35 1.424(2) . ?
O4 C36 1.431(2) . ?
O4 C37 1.4299(19) . ?
O5 C39 1.4250(18) . ?
O5 C46 1.4250(18) . ?
O6 C40 1.4286(19) . ?
O6 C41 1.4263(19) . ?
O7 C42 1.424(2) . ?
O7 C43 1.426(2) . ?
O8 C44 1.4266(19) . ?
O8 C45 1.4263(19) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.505(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.499(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.512(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.497(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.504(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.505(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.505(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.503(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47 0.9500 . ?
C47 C48 1.371(3) . ?
C47 C52 1.371(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.382(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.382(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.381(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.371(3) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.393(3) . ?
C53 C58 1.380(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.366(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.372(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.374(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.362(3) . ?
C58 H58 0.9500 . ?

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
N2 Si1 C1 114.30(6) . . ?
N2 Si1 C3 110.08(6) . . ?
N2 Si1 C4 114.19(7) . . ?
C1 Si1 C3 105.47(7) . . ?
C1 Si1 C4 104.53(7) . . ?
C3 Si1 C4 107.66(8) . . ?
N1 Si2 C2 113.25(6) . . ?
N1 Si2 C17 113.10(7) . . ?
N1 Si2 C18 110.49(6) . . ?
C2 Si2 C17 105.85(8) . . ?
C18 Si2 C2 104.70(8) . . ?
C18 Si2 C17 109.00(8) . . ?
C19 N1 Si2 115.95(8) . . ?
C19 N1 Be1 118.07(10) . . ?
Be1 N1 Si2 125.94(9) . . ?
C5 N2 Si1 114.29(8) . . ?
C5 N2 Be1 118.27(10) . . ?
Be1 N2 Si1 126.93(8) . . ?
Si1 C1 H1A 108.2 . . ?
Si1 C1 H1B 108.2 . . ?
H1A C1 H1B 107.3 . . ?
C2 C1 Si1 116.45(10) . . ?
C2 C1 H1A 108.2 . . ?
C2 C1 H1B 108.2 . . ?
Si2 C2 H2A 108.1 . . ?
Si2 C2 H2B 108.1 . . ?
C1 C2 Si2 116.69(10) . . ?
C1 C2 H2A 108.1 . . ?
C1 C2 H2B 108.1 . . ?
H2A C2 H2B 107.3 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N2 119.65(12) . . ?
C6 C5 C10 119.47(13) . . ?
C10 C5 N2 120.85(13) . . ?
C5 C6 C11 120.47(12) . . ?
C7 C6 C5 118.78(16) . . ?
C7 C6 C11 120.74(15) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.37(18) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.81(15) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.38(17) . . ?
C10 C9 H9 119.3 . . ?
C5 C10 C14 122.05(13) . . ?
C9 C10 C5 119.16(16) . . ?
C9 C10 C14 118.79(15) . . ?
C6 C11 H11 107.0 . . ?
C6 C11 C12 110.75(14) . . ?
C6 C11 C13 114.03(15) . . ?
C12 C11 H11 107.0 . . ?
C12 C11 C13 110.67(16) . . ?
C13 C11 H11 107.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 107.5 . . ?
C10 C14 C15 111.72(15) . . ?
C10 C14 C16 112.36(15) . . ?
C15 C14 H14 107.5 . . ?
C15 C14 C16 110.02(13) . . ?
C16 C14 H14 107.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N1 121.20(12) . . ?
C20 C19 C24 118.96(12) . . ?
C24 C19 N1 119.84(12) . . ?
C19 C20 C25 121.39(12) . . ?
C21 C20 C19 119.58(13) . . ?
C21 C20 C25 119.00(13) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.26(14) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.28(13) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.33(14) . . ?
C24 C23 H23 119.3 . . ?
C19 C24 C28 121.11(12) . . ?
C23 C24 C19 119.17(13) . . ?
C23 C24 C28 119.70(13) . . ?
C20 C25 H25 107.8 . . ?
C20 C25 C26 110.84(14) . . ?
C20 C25 C27 112.34(14) . . ?
C26 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C27 C25 C26 110.22(14) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 107.3 . . ?
C24 C28 C29 110.69(12) . . ?
C24 C28 C30 112.71(13) . . ?
C29 C28 H28 107.3 . . ?
C30 C28 H28 107.3 . . ?
C30 C28 C29 111.16(13) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 Be1 Cl1 115.42(9) . . ?
N1 Be1 N2 126.66(11) . . ?
N2 Be1 Cl1 117.92(10) . . ?
O1 Na1 O3 107.67(4) . . ?
O1 Na1 O4 70.14(4) . . ?
O1 Na1 O5 81.76(4) . . ?
O1 Na1 O6 88.14(4) . . ?
O1 Na1 O7 149.48(4) . . ?
O1 Na1 O8 139.66(4) . . ?
O2 Na1 O1 69.24(4) . . ?
O2 Na1 O3 69.61(4) . . ?
O2 Na1 O4 107.34(4) . . ?
O2 Na1 O5 139.39(4) . . ?
O2 Na1 O6 82.14(4) . . ?
O2 Na1 O7 86.71(4) . . ?
O2 Na1 O8 148.22(5) . . ?
O4 Na1 O3 69.15(4) . . ?
O4 Na1 O5 87.70(4) . . ?
O4 Na1 O6 150.26(5) . . ?
O4 Na1 O7 137.50(5) . . ?
O4 Na1 O8 80.09(4) . . ?
O5 Na1 O3 149.07(4) . . ?
O5 Na1 O6 68.73(4) . . ?
O6 Na1 O3 139.05(4) . . ?
O7 Na1 O3 79.48(4) . . ?
O7 Na1 O5 107.61(4) . . ?
O7 Na1 O6 69.61(4) . . ?
O7 Na1 O8 69.19(4) . . ?
O8 Na1 O3 85.36(4) . . ?
O8 Na1 O5 70.18(4) . . ?
O8 Na1 O6 106.96(4) . . ?
C31 O1 Na1 116.17(9) . . ?
C31 O1 C38 113.97(11) . . ?
C38 O1 Na1 109.06(8) . . ?
C32 O2 Na1 109.29(9) . . ?
C33 O2 Na1 114.96(9) . . ?
C33 O2 C32 114.49(13) . . ?
C34 O3 Na1 109.22(9) . . ?
C35 O3 Na1 115.98(10) . . ?
C35 O3 C34 114.12(13) . . ?
C36 O4 Na1 109.78(9) . . ?
C37 O4 Na1 113.64(8) . . ?
C37 O4 C36 113.99(12) . . ?
C39 O5 Na1 109.80(8) . . ?
C46 O5 Na1 113.14(9) . . ?
C46 O5 C39 113.21(11) . . ?
C40 O6 Na1 116.43(8) . . ?
C41 O6 Na1 109.47(10) . . ?
C41 O6 C40 113.71(12) . . ?
C42 O7 Na1 114.20(9) . . ?
C42 O7 C43 114.18(13) . . ?
C43 O7 Na1 109.17(9) . . ?
C44 O8 Na1 116.03(9) . . ?
C45 O8 Na1 109.12(9) . . ?
C45 O8 C44 114.26(12) . . ?
O1 C31 H31A 110.3 . . ?
O1 C31 H31B 110.3 . . ?
O1 C31 C32 106.97(12) . . ?
H31A C31 H31B 108.6 . . ?
C32 C31 H31A 110.3 . . ?
C32 C31 H31B 110.3 . . ?
O2 C32 C31 111.90(12) . . ?
O2 C32 H32A 109.2 . . ?
O2 C32 H32B 109.2 . . ?
C31 C32 H32A 109.2 . . ?
C31 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
O2 C33 H33A 110.3 . . ?
O2 C33 H33B 110.3 . . ?
O2 C33 C34 107.18(14) . . ?
H33A C33 H33B 108.5 . . ?
C34 C33 H33A 110.3 . . ?
C34 C33 H33B 110.3 . . ?
O3 C34 C33 111.57(14) . . ?
O3 C34 H34A 109.3 . . ?
O3 C34 H34B 109.3 . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
O3 C35 H35A 110.2 . . ?
O3 C35 H35B 110.2 . . ?
O3 C35 C36 107.35(13) . . ?
H35A C35 H35B 108.5 . . ?
C36 C35 H35A 110.2 . . ?
C36 C35 H35B 110.2 . . ?
O4 C36 C35 111.80(13) . . ?
O4 C36 H36A 109.3 . . ?
O4 C36 H36B 109.3 . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 107.9 . . ?
O4 C37 H37A 110.3 . . ?
O4 C37 H37B 110.3 . . ?
O4 C37 C38 107.05(12) . . ?
H37A C37 H37B 108.6 . . ?
C38 C37 H37A 110.3 . . ?
C38 C37 H37B 110.3 . . ?
O1 C38 C37 112.16(12) . . ?
O1 C38 H38A 109.2 . . ?
O1 C38 H38B 109.2 . . ?
C37 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
O5 C39 H39A 109.2 . . ?
O5 C39 H39B 109.2 . . ?
O5 C39 C40 112.23(12) . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
O6 C40 C39 106.75(12) . . ?
O6 C40 H40A 110.4 . . ?
O6 C40 H40B 110.4 . . ?
C39 C40 H40A 110.4 . . ?
C39 C40 H40B 110.4 . . ?
H40A C40 H40B 108.6 . . ?
O6 C41 H41A 109.3 . . ?
O6 C41 H41B 109.3 . . ?
O6 C41 C42 111.74(12) . . ?
H41A C41 H41B 107.9 . . ?
C42 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
O7 C42 C41 107.15(13) . . ?
O7 C42 H42A 110.3 . . ?
O7 C42 H42B 110.3 . . ?
C41 C42 H42A 110.3 . . ?
C41 C42 H42B 110.3 . . ?
H42A C42 H42B 108.5 . . ?
O7 C43 H43A 109.2 . . ?
O7 C43 H43B 109.2 . . ?
O7 C43 C44 112.11(13) . . ?
H43A C43 H43B 107.9 . . ?
C44 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
O8 C44 C43 107.45(13) . . ?
O8 C44 H44A 110.2 . . ?
O8 C44 H44B 110.2 . . ?
C43 C44 H44A 110.2 . . ?
C43 C44 H44B 110.2 . . ?
H44A C44 H44B 108.5 . . ?
O8 C45 H45A 109.2 . . ?
O8 C45 H45B 109.2 . . ?
O8 C45 C46 112.12(12) . . ?
H45A C45 H45B 107.9 . . ?
C46 C45 H45A 109.2 . . ?
C46 C45 H45B 109.2 . . ?
O5 C46 C45 107.58(12) . . ?
O5 C46 H46A 110.2 . . ?
O5 C46 H46B 110.2 . . ?
C45 C46 H46A 110.2 . . ?
C45 C46 H46B 110.2 . . ?
H46A C46 H46B 108.5 . . ?
C48 C47 H47 119.9 . . ?
C48 C47 C52 120.12(18) . . ?
C52 C47 H47 119.9 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.08(18) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.74(19) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 120.1 . . ?
C51 C50 C49 119.70(18) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.00(18) . . ?
C52 C51 H51 120.0 . . ?
C47 C52 H52 119.8 . . ?
C51 C52 C47 120.36(18) . . ?
C51 C52 H52 119.8 . . ?
C54 C53 H53 120.3 . . ?
C58 C53 H53 120.3 . . ?
C58 C53 C54 119.5(2) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 C53 119.4(2) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.6(2) . . ?
C56 C55 H55 119.7 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 119.98(19) . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 119.9 . . ?
C58 C57 C56 120.11(19) . . ?
C58 C57 H57 119.9 . . ?
C53 C58 H58 119.8 . . ?
C57 C58 C53 120.4(2) . . ?
C57 C58 H58 119.8 . . ?

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
Si1 N2 C5 C6 92.79(13) . . . . ?
Si1 N2 C5 C10 -85.21(13) . . . . ?
Si1 N2 Be1 Cl1 154.80(8) . . . . ?
Si1 N2 Be1 N1 -24.50(19) . . . . ?
Si1 C1 C2 Si2 72.29(14) . . . . ?
Si2 N1 C19 C20 -81.56(13) . . . . ?
Si2 N1 C19 C24 97.68(12) . . . . ?
Si2 N1 Be1 Cl1 153.97(7) . . . . ?
Si2 N1 Be1 N2 -26.71(19) . . . . ?
N1 Si2 C2 C1 -70.22(12) . . . . ?
N1 C19 C20 C21 172.52(12) . . . . ?
N1 C19 C20 C25 -9.34(19) . . . . ?
N1 C19 C24 C23 -172.96(12) . . . . ?
N1 C19 C24 C28 8.40(18) . . . . ?
N2 Si1 C1 C2 -66.54(13) . . . . ?
N2 C5 C6 C7 -176.57(13) . . . . ?
N2 C5 C6 C11 4.47(19) . . . . ?
N2 C5 C10 C9 175.99(13) . . . . ?
N2 C5 C10 C14 -4.47(19) . . . . ?
C1 Si1 N2 C5 -134.08(10) . . . . ?
C1 Si1 N2 Be1 54.35(12) . . . . ?
C2 Si2 N1 C19 -124.93(10) . . . . ?
C2 Si2 N1 Be1 57.64(12) . . . . ?
C3 Si1 N2 C5 -15.61(12) . . . . ?
C3 Si1 N2 Be1 172.83(11) . . . . ?
C3 Si1 C1 C2 172.40(12) . . . . ?
C4 Si1 N2 C5 105.62(11) . . . . ?
C4 Si1 N2 Be1 -65.95(13) . . . . ?
C4 Si1 C1 C2 59.01(13) . . . . ?
C5 N2 Be1 Cl1 -16.46(16) . . . . ?
C5 N2 Be1 N1 164.23(13) . . . . ?
C5 C6 C7 C8 0.3(2) . . . . ?
C5 C6 C11 C12 91.08(17) . . . . ?
C5 C6 C11 C13 -143.31(16) . . . . ?
C5 C10 C14 C15 -119.71(15) . . . . ?
C5 C10 C14 C16 116.08(15) . . . . ?
C6 C5 C10 C9 -2.0(2) . . . . ?
C6 C5 C10 C14 177.52(13) . . . . ?
C6 C7 C8 C9 -1.5(3) . . . . ?
C7 C6 C11 C12 -87.85(18) . . . . ?
C7 C6 C11 C13 37.8(2) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
C8 C9 C10 C5 0.8(2) . . . . ?
C8 C9 C10 C14 -178.73(15) . . . . ?
C9 C10 C14 C15 59.83(19) . . . . ?
C9 C10 C14 C16 -64.37(19) . . . . ?
C10 C5 C6 C7 1.5(2) . . . . ?
C10 C5 C6 C11 -177.49(13) . . . . ?
C11 C6 C7 C8 179.26(16) . . . . ?
C17 Si2 N1 C19 114.64(11) . . . . ?
C17 Si2 N1 Be1 -62.79(13) . . . . ?
C17 Si2 C2 C1 54.24(13) . . . . ?
C18 Si2 N1 C19 -7.84(12) . . . . ?
C18 Si2 N1 Be1 174.73(11) . . . . ?
C18 Si2 C2 C1 169.35(11) . . . . ?
C19 N1 Be1 Cl1 -23.41(15) . . . . ?
C19 N1 Be1 N2 155.91(12) . . . . ?
C19 C20 C21 C22 2.0(2) . . . . ?
C19 C20 C25 C26 -119.01(16) . . . . ?
C19 C20 C25 C27 117.19(16) . . . . ?
C19 C24 C28 C29 118.28(15) . . . . ?
C19 C24 C28 C30 -116.52(14) . . . . ?
C20 C19 C24 C23 6.30(19) . . . . ?
C20 C19 C24 C28 -172.34(12) . . . . ?
C20 C21 C22 C23 3.3(2) . . . . ?
C21 C20 C25 C26 59.15(19) . . . . ?
C21 C20 C25 C27 -64.65(19) . . . . ?
C21 C22 C23 C24 -3.7(2) . . . . ?
C22 C23 C24 C19 -1.1(2) . . . . ?
C22 C23 C24 C28 177.54(13) . . . . ?
C23 C24 C28 C29 -60.35(18) . . . . ?
C23 C24 C28 C30 64.85(17) . . . . ?
C24 C19 C20 C21 -6.7(2) . . . . ?
C24 C19 C20 C25 171.41(13) . . . . ?
C25 C20 C21 C22 -176.22(14) . . . . ?
Be1 N1 C19 C20 96.08(14) . . . . ?
Be1 N1 C19 C24 -84.68(15) . . . . ?
Be1 N2 C5 C6 -94.86(14) . . . . ?
Be1 N2 C5 C10 87.13(15) . . . . ?
Na1 O1 C31 C32 33.44(15) . . . . ?
Na1 O1 C38 C37 48.59(14) . . . . ?
Na1 O2 C32 C31 51.79(14) . . . . ?
Na1 O2 C33 C34 39.99(16) . . . . ?
Na1 O3 C34 C33 48.34(16) . . . . ?
Na1 O3 C35 C36 33.89(17) . . . . ?
Na1 O4 C36 C35 50.89(15) . . . . ?
Na1 O4 C37 C38 40.39(14) . . . . ?
Na1 O5 C39 C40 50.95(14) . . . . ?
Na1 O5 C46 C45 40.73(14) . . . . ?
Na1 O6 C40 C39 34.37(15) . . . . ?
Na1 O6 C41 C42 48.60(15) . . . . ?
Na1 O7 C42 C41 40.23(14) . . . . ?
Na1 O7 C43 C44 51.52(15) . . . . ?
Na1 O8 C44 C43 32.99(16) . . . . ?
Na1 O8 C45 C46 48.02(15) . . . . ?
O1 C31 C32 O2 -57.20(17) . . . . ?
O2 C33 C34 O3 -59.67(18) . . . . ?
O3 C35 C36 O4 -56.87(19) . . . . ?
O4 C37 C38 O1 -60.62(16) . . . . ?
O5 C39 C40 O6 -57.10(16) . . . . ?
O6 C41 C42 O7 -60.29(17) . . . . ?
O7 C43 C44 O8 -56.95(18) . . . . ?
O8 C45 C46 O5 -60.80(17) . . . . ?
C31 O1 C38 C37 -83.04(16) . . . . ?
C32 O2 C33 C34 167.75(13) . . . . ?
C33 O2 C32 C31 -78.80(16) . . . . ?
C34 O3 C35 C36 162.17(14) . . . . ?
C35 O3 C34 C33 -83.30(17) . . . . ?
C36 O4 C37 C38 167.20(12) . . . . ?
C37 O4 C36 C35 -77.90(17) . . . . ?
C38 O1 C31 C32 161.51(13) . . . . ?
C39 O5 C46 C45 166.46(12) . . . . ?
C40 O6 C41 C42 -83.54(17) . . . . ?
C41 O6 C40 C39 163.04(13) . . . . ?
C42 O7 C43 C44 -77.66(17) . . . . ?
C43 O7 C42 C41 166.84(13) . . . . ?
C44 O8 C45 C46 -83.71(16) . . . . ?
C45 O8 C44 C43 161.29(13) . . . . ?
C46 O5 C39 C40 -76.55(16) . . . . ?
C47 C48 C49 C50 0.3(3) . . . . ?
C48 C47 C52 C51 0.3(3) . . . . ?
C48 C49 C50 C51 -0.4(3) . . . . ?
C49 C50 C51 C52 0.4(3) . . . . ?
C50 C51 C52 C47 -0.4(3) . . . . ?
C52 C47 C48 C49 -0.3(3) . . . . ?
C53 C54 C55 C56 -0.2(3) . . . . ?
C54 C53 C58 C57 -0.4(3) . . . . ?
C54 C55 C56 C57 0.5(3) . . . . ?
C55 C56 C57 C58 -0.8(3) . . . . ?
C56 C57 C58 C53 0.7(3) . . . . ?
C58 C53 C54 C55 0.2(3) . . . . ?

####################################################################### 
# 
# 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_e22msh16-cpd-11
_database_code_depnum_ccdc_archive 'CCDC 2356407'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2024-05-19 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;
_audit_creation_date             2022-09-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H32 K O8, C30 H50 Be Cl N2 Si2'
_chemical_formula_sum            'C46 H82 Be Cl K N2 O8 Si2'
_chemical_formula_weight         930.87
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Be Be 0.0005 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.9011(3)
_cell_length_b                   19.7649(3)
_cell_length_c                   18.0278(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.633(2)
_cell_angle_gamma                90
_cell_volume                     5298.85(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14048
_cell_measurement_temperature    149.9(7)
_cell_measurement_theta_max      28.6250
_cell_measurement_theta_min      3.3770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.316
_exptl_crystal_size_min          0.268
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61223
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.128
_diffrn_reflns_theta_min         2.927
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.9(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1468
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.846
_reflns_Friedel_fraction_full    0.974
_reflns_Friedel_fraction_max     0.867
_reflns_number_gt                19042
_reflns_number_total             26216
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 7095 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.094(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1232
_refine_ls_number_reflns         26216
_refine_ls_number_restraints     547
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0598
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0783P)²+1.2135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1601
_refine_special_details          
;
There are two cations and two anions in the asymmetric unit. Given that 
there are four crown ether moieties present therein, the model is 
surprisingly ordered. Only the crown containing O8-O12 was treated 
for an 85:15 split across two proximate locations. Distance and ADP 
restraints were employed, on merit, in the disordered region to 
assist convergence.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O12A-C79A \\sim O12A-C80A \\sim O9A-C81A \\sim O9A-C74A \\sim O9-C81 \\sim
O9-C74 \\sim O10-C75 \\sim O10-
 C76 \\sim O10A-C76A \\sim O10A-C75A \\sim O12-C79 \\sim O12-C80 \\sim O11-C78
\\sim O11-C77 \\sim O11A-
 C77A \\sim O11A-C78A
 with sigma of 0.005
 C77-C76 \\sim C79A-C78A \\sim C79-C78 \\sim C81A-C80A \\sim C81-C80 \\sim
C75A-C74A \\sim C75-C74 
 C77A-C76A
 with sigma of 0.005
 O12-O10 \\sim O11-O9
 with sigma of 0.04
 O12A-O10A \\sim O11A-O9A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O2 \\sim O3 \\sim C60 \\sim C61 \\sim C62: within 2A with sigma of 0.015 and
sigma for terminal atoms of 0.01 within 2A
O9 \\sim O10 \\sim O11 \\sim O12 \\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim
C78 \\sim C79 \\sim C80 \\sim C81 \\sim O9A \\sim O10A \\sim O11A \\sim O12A
\\sim C74A \\sim C75A \\sim C76A \\sim C77A \\sim C78A \\sim C79A \\sim C80A
\\sim C81A: within 2A with sigma of 0.015 and sigma for terminal atoms of 0.01
within 2A
4. Others
 Sof(O9A)=Sof(O10A)=Sof(O11A)=Sof(O12A)=Sof(C74A)=Sof(H74C)=Sof(H74D)=
 Sof(C75A)=Sof(H75C)=Sof(H75D)=Sof(C76A)=Sof(H76C)=Sof(H76D)=Sof(C77A)=
 Sof(H77C)=Sof(H77D)=Sof(C78A)=Sof(H78C)=Sof(H78D)=Sof(C79A)=Sof(H79C)=
 Sof(H79D)=Sof(C80A)=Sof(H80C)=Sof(H80D)=Sof(C81A)=Sof(H81C)=Sof(H81D)=1-FVAR(1)
 Sof(O9)=Sof(O10)=Sof(O11)=Sof(O12)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(C75)=
 Sof(H75A)=Sof(H75B)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(C77)=Sof(H77A)=Sof(H77B)=
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(C80)=Sof(H80A)=
 Sof(H80B)=Sof(C81)=Sof(H81A)=Sof(H81B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26), C020(H020), C41(H41), C52(H52),
 C55(H55)
5.b Secondary CH2 refined with riding coordinates:
 C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,
 H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B),
 C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B),
  C72(H72A,H72B), C73(H73A,H73B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,
 H84B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B),
 C89(H89A,H89B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B),
  C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B), C74A(H74C,
 H74D), C75A(H75C,H75D), C76A(H76C,H76D), C77A(H77C,H77D), C78A(H78C,H78D),
 C79A(H79C,H79D), C80A(H80C,H80D), C81A(H81C,H81D), C1(H1A,H1B), C2(H2A,H2B),
 C31(H31A,H31B), C32(H32A,H32B)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C37(H37), C38(H38),
 C39(H39), C48(H48), C49(H49), C50(H50)
5.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C2Z(H2ZA,H2ZB,H2ZC), C025(H02A,H02B,H02C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C56(H56A,
 H56B,H56C), C57(H57A,H57B,H57C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.75818(8) 0.85910(7) 0.14240(7) 0.0496(3) Uani 1 1 d . . . . .
O1 O 0.6533(3) 0.8036(2) 0.2520(3) 0.0645(11) Uani 1 1 d . . . . .
O2 O 0.6086(2) 0.9315(2) 0.1879(2) 0.0558(10) Uani 1 1 d . U . . .
O3 O 0.7842(3) 0.97558(19) 0.2196(3) 0.0677(12) Uani 1 1 d . U . . .
O4 O 0.8313(3) 0.8522(3) 0.2886(2) 0.0663(12) Uani 1 1 d . . . . .
O5 O 0.9428(3) 0.8678(2) 0.1268(2) 0.0607(11) Uani 1 1 d . . . . .
O6 O 0.8561(3) 0.7418(2) 0.1413(2) 0.0643(12) Uani 1 1 d . . . . .
O7 O 0.7330(3) 0.7722(2) 0.0204(3) 0.0720(12) Uani 1 1 d . . . . .
O8 O 0.8188(3) 0.8968(2) 0.0041(3) 0.0653(11) Uani 1 1 d . . . . .
C58 C 0.5653(4) 0.8309(3) 0.2455(4) 0.0626(16) Uani 1 1 d . . . . .
H58A H 0.5311 0.8131 0.2866 0.075 Uiso 1 1 calc R U . . .
H58B H 0.5349 0.8150 0.1983 0.075 Uiso 1 1 calc R U . . .
C59 C 0.5618(4) 0.9061(3) 0.2472(3) 0.0564(15) Uani 1 1 d . . . . .
H59A H 0.4985 0.9215 0.2425 0.068 Uiso 1 1 calc R U . . .
H59B H 0.5896 0.9229 0.2950 0.068 Uiso 1 1 calc R U . . .
C60 C 0.6317(4) 1.0017(3) 0.1956(5) 0.089(2) Uani 1 1 d . U . . .
H60A H 0.5806 1.0262 0.2157 0.107 Uiso 1 1 calc R U . . .
H60B H 0.6412 1.0206 0.1458 0.107 Uiso 1 1 calc R U . . .
C61 C 0.7114(5) 1.0135(3) 0.2437(6) 0.099(3) Uani 1 1 d . U . . .
H61A H 0.7267 1.0622 0.2436 0.119 Uiso 1 1 calc R U . . .
H61B H 0.6998 1.0004 0.2952 0.119 Uiso 1 1 calc R U . . .
C62 C 0.8552(4) 0.9687(4) 0.2731(4) 0.079(2) Uani 1 1 d . U . . .
H62A H 0.8651 1.0124 0.2993 0.095 Uiso 1 1 calc R U . . .
H62B H 0.9107 0.9575 0.2483 0.095 Uiso 1 1 calc R U . . .
C63 C 0.8377(5) 0.9149(5) 0.3286(4) 0.086(3) Uani 1 1 d . . . . .
H63A H 0.8874 0.9130 0.3677 0.103 Uiso 1 1 calc R U . . .
H63B H 0.7809 0.9242 0.3525 0.103 Uiso 1 1 calc R U . . .
C64 C 0.7928(5) 0.7981(5) 0.3261(5) 0.096(3) Uani 1 1 d . . . . .
H64A H 0.8184 0.7974 0.3782 0.115 Uiso 1 1 calc R U . . .
H64B H 0.8097 0.7551 0.3025 0.115 Uiso 1 1 calc R U . . .
C65 C 0.6942(5) 0.8014(5) 0.3264(4) 0.092(3) Uani 1 1 d . . . . .
H65A H 0.6718 0.7614 0.3526 0.111 Uiso 1 1 calc R U . . .
H65B H 0.6767 0.8423 0.3538 0.111 Uiso 1 1 calc R U . . .
C66 C 0.9880(4) 0.8081(4) 0.1572(4) 0.0658(17) Uani 1 1 d . . . . .
H66A H 0.9849 0.8078 0.2119 0.079 Uiso 1 1 calc R U . . .
H66B H 1.0522 0.8095 0.1461 0.079 Uiso 1 1 calc R U . . .
C67 C 0.9456(5) 0.7448(4) 0.1252(4) 0.074(2) Uani 1 1 d . . . . .
H67A H 0.9503 0.7443 0.0707 0.089 Uiso 1 1 calc R U . . .
H67B H 0.9779 0.7047 0.1464 0.089 Uiso 1 1 calc R U . . .
C68 C 0.8038(6) 0.6928(3) 0.1011(5) 0.084(2) Uani 1 1 d . . . . .
H68A H 0.7473 0.6857 0.1261 0.100 Uiso 1 1 calc R U . . .
H68B H 0.8370 0.6494 0.1028 0.100 Uiso 1 1 calc R U . . .
C69 C 0.7810(5) 0.7108(3) 0.0219(4) 0.080(2) Uani 1 1 d . . . . .
H69A H 0.8366 0.7158 -0.0048 0.095 Uiso 1 1 calc R U . . .
H69B H 0.7438 0.6747 -0.0026 0.095 Uiso 1 1 calc R U . . .
C70 C 0.7344(6) 0.8074(4) -0.0477(4) 0.088(2) Uani 1 1 d . . . . .
H70A H 0.6819 0.8381 -0.0529 0.106 Uiso 1 1 calc R U . . .
H70B H 0.7292 0.7745 -0.0892 0.106 Uiso 1 1 calc R U . . .
C71 C 0.8169(6) 0.8469(4) -0.0528(4) 0.082(2) Uani 1 1 d . . . . .
H71A H 0.8702 0.8172 -0.0461 0.099 Uiso 1 1 calc R U . . .
H71B H 0.8175 0.8688 -0.1022 0.099 Uiso 1 1 calc R U . . .
C72 C 0.9041(5) 0.9306(3) 0.0192(5) 0.081(2) Uani 1 1 d . . . . .
H72A H 0.8943 0.9709 0.0501 0.097 Uiso 1 1 calc R U . . .
H72B H 0.9259 0.9465 -0.0285 0.097 Uiso 1 1 calc R U . . .
C73 C 0.9747(4) 0.8886(3) 0.0571(4) 0.077(2) Uani 1 1 d . . . . .
H73A H 0.9873 0.8486 0.0264 0.093 Uiso 1 1 calc R U . . .
H73B H 1.0309 0.9150 0.0653 0.093 Uiso 1 1 calc R U . . .
K2 K 0.77233(9) 0.12216(7) 0.65497(7) 0.0598(4) Uani 1 1 d . . . . .
O13 O 0.9564(3) 0.1186(2) 0.6469(2) 0.0617(11) Uani 1 1 d . . . . .
O14 O 0.8406(3) 0.0630(2) 0.5333(3) 0.0701(12) Uani 1 1 d . . . . .
O15 O 0.7454(3) 0.1858(3) 0.5151(3) 0.0751(13) Uani 1 1 d . . . . .
O16 O 0.8613(3) 0.2408(2) 0.6308(3) 0.0654(12) Uani 1 1 d . . . . .
C82 C 0.9926(5) 0.0904(4) 0.5829(5) 0.089(3) Uani 1 1 d . . . . .
H82A H 1.0516 0.0693 0.5963 0.107 Uiso 1 1 calc R U . . .
H82B H 1.0011 0.1262 0.5455 0.107 Uiso 1 1 calc R U . . .
C83 C 0.9290(4) 0.0394(4) 0.5525(5) 0.088(3) Uani 1 1 d . . . . .
H83A H 0.9535 0.0195 0.5076 0.106 Uiso 1 1 calc R U . . .
H83B H 0.9252 0.0027 0.5895 0.106 Uiso 1 1 calc R U . . .
C84 C 0.8304(6) 0.0946(5) 0.4636(4) 0.100(3) Uani 1 1 d . . . . .
H84A H 0.8261 0.0598 0.4241 0.120 Uiso 1 1 calc R U . . .
H84B H 0.8837 0.1230 0.4560 0.120 Uiso 1 1 calc R U . . .
C85 C 0.7502(6) 0.1361(6) 0.4587(5) 0.115(4) Uani 1 1 d . . . . .
H85A H 0.7464 0.1592 0.4099 0.139 Uiso 1 1 calc R U . . .
H85B H 0.6971 0.1062 0.4603 0.139 Uiso 1 1 calc R U . . .
C86 C 0.7930(5) 0.2446(5) 0.5036(5) 0.102(3) Uani 1 1 d . . . . .
H86A H 0.7582 0.2745 0.4683 0.123 Uiso 1 1 calc R U . . .
H86B H 0.8510 0.2338 0.4826 0.123 Uiso 1 1 calc R U . . .
C87 C 0.8086(7) 0.2786(4) 0.5756(6) 0.107(3) Uani 1 1 d . . . . .
H87A H 0.8392 0.3222 0.5675 0.129 Uiso 1 1 calc R U . . .
H87B H 0.7496 0.2889 0.5953 0.129 Uiso 1 1 calc R U . . .
C88 C 0.9547(5) 0.2399(3) 0.6198(4) 0.0706(19) Uani 1 1 d . . . . .
H88A H 0.9827 0.2833 0.6360 0.085 Uiso 1 1 calc R U . . .
H88B H 0.9648 0.2329 0.5666 0.085 Uiso 1 1 calc R U . . .
C89 C 0.9951(5) 0.1824(4) 0.6656(4) 0.081(2) Uani 1 1 d . . . . .
H89A H 1.0604 0.1804 0.6588 0.097 Uiso 1 1 calc R U . . .
H89B H 0.9872 0.1917 0.7188 0.097 Uiso 1 1 calc R U . . .
O9 O 0.6259(3) 0.0547(2) 0.7106(3) 0.0482(12) Uani 0.856(4) 1 d D U P A 1
O10 O 0.6439(4) 0.1950(3) 0.7239(4) 0.0647(17) Uani 0.856(4) 1 d D U P A 1
O11 O 0.8165(3) 0.1797(3) 0.7927(3) 0.0680(14) Uani 0.856(4) 1 d D U P A 1
O12 O 0.7998(4) 0.0360(4) 0.7796(4) 0.101(2) Uani 0.856(4) 1 d D U P A 1
C74 C 0.5728(4) 0.0911(3) 0.7583(3) 0.0438(14) Uani 0.856(4) 1 d D U P A 1
H74A H 0.6030 0.0938 0.8087 0.053 Uiso 0.856(4) 1 calc R U P A 1
H74B H 0.5137 0.0688 0.7618 0.053 Uiso 0.856(4) 1 calc R U P A 1
C75 C 0.5609(4) 0.1610(3) 0.7250(5) 0.062(2) Uani 0.856(4) 1 d D U P A 1
H75A H 0.5336 0.1571 0.6737 0.074 Uiso 0.856(4) 1 calc R U P A 1
H75B H 0.5195 0.1875 0.7545 0.074 Uiso 0.856(4) 1 calc R U P A 1
C76 C 0.6671(4) 0.2294(4) 0.7897(4) 0.072(2) Uani 0.856(4) 1 d D U P A 1
H76A H 0.6484 0.2028 0.8326 0.087 Uiso 0.856(4) 1 calc R U P A 1
H76B H 0.6359 0.2736 0.7896 0.087 Uiso 0.856(4) 1 calc R U P A 1
C77 C 0.7667(4) 0.2401(4) 0.7963(4) 0.073(2) Uani 0.856(4) 1 d D U P A 1
H77A H 0.7836 0.2706 0.7559 0.087 Uiso 0.856(4) 1 calc R U P A 1
H77B H 0.7832 0.2629 0.8441 0.087 Uiso 0.856(4) 1 calc R U P A 1
C78 C 0.8165(6) 0.1395(5) 0.8571(4) 0.089(2) Uani 0.856(4) 1 d D U P A 1
H78A H 0.7549 0.1353 0.8742 0.107 Uiso 0.856(4) 1 calc R U P A 1
H78B H 0.8559 0.1596 0.8976 0.107 Uiso 0.856(4) 1 calc R U P A 1
C79 C 0.8515(9) 0.0719(5) 0.8351(5) 0.094(3) Uani 0.856(4) 1 d D U P A 1
H79A H 0.9126 0.0784 0.8176 0.113 Uiso 0.856(4) 1 calc R U P A 1
H79B H 0.8576 0.0431 0.8801 0.113 Uiso 0.856(4) 1 calc R U P A 1
C80 C 0.7268(4) -0.0029(4) 0.8013(5) 0.101(3) Uani 0.856(4) 1 d D U P A 1
H80A H 0.7019 0.0182 0.8454 0.121 Uiso 0.856(4) 1 calc R U P A 1
H80B H 0.7483 -0.0487 0.8156 0.121 Uiso 0.856(4) 1 calc R U P A 1
C81 C 0.6539(5) -0.0086(3) 0.7402(5) 0.076(2) Uani 0.856(4) 1 d D U P A 1
H81A H 0.6758 -0.0368 0.6998 0.091 Uiso 0.856(4) 1 calc R U P A 1
H81B H 0.6014 -0.0318 0.7597 0.091 Uiso 0.856(4) 1 calc R U P A 1
O9A O 0.793(2) 0.014(2) 0.740(2) 0.081(6) Uani 0.144(4) 1 d D U P A 2
O10A O 0.6022(18) 0.1188(13) 0.6867(16) 0.069(4) Uani 0.144(4) 1 d D U P A 2
O11A O 0.715(2) 0.2061(17) 0.7530(16) 0.078(5) Uani 0.144(4) 1 d D U P A 2
O12A O 0.8437(19) 0.1314(19) 0.7997(17) 0.072(5) Uani 0.144(4) 1 d D U P A 2
C74A C 0.716(2) 0.0013(17) 0.693(3) 0.080(5) Uani 0.144(4) 1 d D U P A 2
H74C H 0.6859 -0.0407 0.7079 0.096 Uiso 0.144(4) 1 calc R U P A 2
H74D H 0.7327 -0.0033 0.6410 0.096 Uiso 0.144(4) 1 calc R U P A 2
C75A C 0.657(3) 0.0617(19) 0.702(4) 0.066(5) Uani 0.144(4) 1 d D U P A 2
H75C H 0.6128 0.0378 0.7314 0.080 Uiso 0.144(4) 1 calc R U P A 2
H75D H 0.6970 0.0842 0.7401 0.080 Uiso 0.144(4) 1 calc R U P A 2
C76A C 0.575(4) 0.152(2) 0.751(2) 0.065(5) Uani 0.144(4) 1 d D U P A 2
H76C H 0.6009 0.1324 0.7983 0.078 Uiso 0.144(4) 1 calc R U P A 2
H76D H 0.5095 0.1591 0.7519 0.078 Uiso 0.144(4) 1 calc R U P A 2
C77A C 0.627(2) 0.210(3) 0.722(4) 0.061(5) Uani 0.144(4) 1 d D U P A 2
H77C H 0.6258 0.2085 0.6671 0.073 Uiso 0.144(4) 1 calc R U P A 2
H77D H 0.5988 0.2535 0.7364 0.073 Uiso 0.144(4) 1 calc R U P A 2
C78A C 0.713(2) 0.190(3) 0.8288(17) 0.076(5) Uani 0.144(4) 1 d D U P A 2
H78C H 0.6881 0.1444 0.8383 0.092 Uiso 0.144(4) 1 calc R U P A 2
H78D H 0.6859 0.2248 0.8592 0.092 Uiso 0.144(4) 1 calc R U P A 2
C79A C 0.814(2) 0.192(2) 0.832(3) 0.078(5) Uani 0.144(4) 1 d D U P A 2
H79C H 0.8352 0.2313 0.8046 0.094 Uiso 0.144(4) 1 calc R U P A 2
H79D H 0.8387 0.1948 0.8844 0.094 Uiso 0.144(4) 1 calc R U P A 2
C80A C 0.857(6) 0.081(2) 0.855(2) 0.084(6) Uani 0.144(4) 1 d D U P A 2
H80C H 0.8052 0.0755 0.8858 0.100 Uiso 0.144(4) 1 calc R U P A 2
H80D H 0.9136 0.0867 0.8858 0.100 Uiso 0.144(4) 1 calc R U P A 2
C81A C 0.862(3) 0.028(3) 0.795(3) 0.091(6) Uani 0.144(4) 1 d D U P A 2
H81C H 0.9161 0.0391 0.7683 0.109 Uiso 0.144(4) 1 calc R U P A 2
H81D H 0.8755 -0.0149 0.8217 0.109 Uiso 0.144(4) 1 calc R U P A 2
Cl1 Cl 0.80576(8) 0.67764(6) 0.47311(6) 0.0377(3) Uani 1 1 d . . . . .
Si1 Si 0.68621(9) 0.70730(8) 0.70264(7) 0.0379(3) Uani 1 1 d . . . . .
Si2 Si 0.61828(8) 0.54121(7) 0.60887(6) 0.0300(3) Uani 1 1 d . . . . .
N1 N 0.7047(2) 0.71463(19) 0.60983(19) 0.0289(7) Uani 1 1 d . . . . .
N2 N 0.7066(2) 0.57462(18) 0.56438(18) 0.0252(7) Uani 1 1 d . . . . .
C1 C 0.5962(4) 0.6443(3) 0.7220(3) 0.0468(13) Uani 1 1 d . . . . .
H1A H 0.5820 0.6492 0.7747 0.056 Uiso 1 1 calc R U . . .
H1B H 0.5412 0.6563 0.6911 0.056 Uiso 1 1 calc R U . . .
C2 C 0.6174(4) 0.5691(3) 0.7079(2) 0.0417(12) Uani 1 1 d . . . . .
H2A H 0.5727 0.5413 0.7325 0.050 Uiso 1 1 calc R U . . .
H2B H 0.6771 0.5589 0.7326 0.050 Uiso 1 1 calc R U . . .
C3 C 0.7892(4) 0.6796(3) 0.7603(3) 0.0540(14) Uani 1 1 d . . . . .
H3A H 0.8122 0.6375 0.7400 0.081 Uiso 1 1 calc R U . . .
H3B H 0.7736 0.6720 0.8116 0.081 Uiso 1 1 calc R U . . .
H3C H 0.8354 0.7148 0.7594 0.081 Uiso 1 1 calc R U . . .
C4 C 0.6484(4) 0.7907(3) 0.7402(3) 0.0568(16) Uani 1 1 d . . . . .
H4A H 0.6960 0.8244 0.7361 0.085 Uiso 1 1 calc R U . . .
H4B H 0.6355 0.7853 0.7925 0.085 Uiso 1 1 calc R U . . .
H4C H 0.5939 0.8057 0.7115 0.085 Uiso 1 1 calc R U . . .
C5 C 0.7000(3) 0.7815(2) 0.5770(2) 0.0340(10) Uani 1 1 d . . . . .
C6 C 0.6181(3) 0.8052(2) 0.5429(2) 0.0368(10) Uani 1 1 d . . . . .
C7 C 0.6132(4) 0.8704(2) 0.5118(3) 0.0466(12) Uani 1 1 d . . . . .
H7 H 0.5581 0.8856 0.4882 0.056 Uiso 1 1 calc R U . . .
C8 C 0.6860(4) 0.9122(3) 0.5150(4) 0.0581(15) Uani 1 1 d . . . . .
H8 H 0.6813 0.9567 0.4954 0.070 Uiso 1 1 calc R U . . .
C9 C 0.7658(4) 0.8890(3) 0.5468(4) 0.0587(16) Uani 1 1 d . . . . .
H9 H 0.8166 0.9181 0.5474 0.070 Uiso 1 1 calc R U . . .
C10 C 0.7765(3) 0.8246(3) 0.5785(3) 0.0453(12) Uani 1 1 d . . . . .
C11 C 0.5353(3) 0.7607(2) 0.5376(3) 0.0367(10) Uani 1 1 d . . . . .
H11 H 0.5473 0.7215 0.5719 0.044 Uiso 1 1 calc R U . . .
C12 C 0.5175(4) 0.7323(3) 0.4603(3) 0.0552(14) Uani 1 1 d . . . . .
H12A H 0.5041 0.7694 0.4253 0.083 Uiso 1 1 calc R U . . .
H12B H 0.4661 0.7013 0.4597 0.083 Uiso 1 1 calc R U . . .
H12C H 0.5707 0.7078 0.4458 0.083 Uiso 1 1 calc R U . . .
C13 C 0.4507(4) 0.7961(3) 0.5620(3) 0.0575(15) Uani 1 1 d . . . . .
H13A H 0.4619 0.8135 0.6126 0.086 Uiso 1 1 calc R U . . .
H13B H 0.4008 0.7638 0.5607 0.086 Uiso 1 1 calc R U . . .
H13C H 0.4354 0.8337 0.5281 0.086 Uiso 1 1 calc R U . . .
C14 C 0.8658(4) 0.8026(3) 0.6139(4) 0.0596(16) Uani 1 1 d . . . . .
H14 H 0.8606 0.7536 0.6272 0.072 Uiso 1 1 calc R U . . .
C15 C 0.9406(4) 0.8089(4) 0.5592(5) 0.079(2) Uani 1 1 d . . . . .
H15A H 0.9217 0.7862 0.5124 0.119 Uiso 1 1 calc R U . . .
H15B H 0.9957 0.7876 0.5807 0.119 Uiso 1 1 calc R U . . .
H15C H 0.9521 0.8568 0.5495 0.119 Uiso 1 1 calc R U . . .
C16 C 0.8917(5) 0.8408(4) 0.6848(4) 0.085(2) Uani 1 1 d . . . . .
H16A H 0.8959 0.8892 0.6738 0.128 Uiso 1 1 calc R U . . .
H16B H 0.9499 0.8244 0.7058 0.128 Uiso 1 1 calc R U . . .
H16C H 0.8459 0.8335 0.7207 0.128 Uiso 1 1 calc R U . . .
C17 C 0.7577(3) 0.5275(2) 0.5238(2) 0.0253(8) Uani 1 1 d . . . . .
C18 C 0.8337(3) 0.4952(2) 0.5591(2) 0.0290(9) Uani 1 1 d . . . . .
C19 C 0.8826(3) 0.4495(2) 0.5183(3) 0.0346(9) Uani 1 1 d . . . . .
H19 H 0.9339 0.4280 0.5416 0.042 Uiso 1 1 calc R U . . .
C20 C 0.8580(3) 0.4350(2) 0.4453(3) 0.0381(10) Uani 1 1 d . . . . .
H20 H 0.8918 0.4035 0.4187 0.046 Uiso 1 1 calc R U . . .
C21 C 0.7844(3) 0.4663(2) 0.4109(2) 0.0364(10) Uani 1 1 d . . . . .
H21 H 0.7679 0.4560 0.3604 0.044 Uiso 1 1 calc R U . . .
C22 C 0.7335(3) 0.5127(2) 0.4484(2) 0.0283(8) Uani 1 1 d . . . . .
C23 C 0.8633(3) 0.5119(3) 0.6386(2) 0.0363(10) Uani 1 1 d . . . . .
H23 H 0.8105 0.5326 0.6618 0.044 Uiso 1 1 calc R U . . .
C24 C 0.8919(4) 0.4501(3) 0.6855(3) 0.0513(13) Uani 1 1 d . . . . .
H24A H 0.8452 0.4153 0.6799 0.077 Uiso 1 1 calc R U . . .
H24B H 0.9004 0.4633 0.7378 0.077 Uiso 1 1 calc R U . . .
H24C H 0.9485 0.4322 0.6686 0.077 Uiso 1 1 calc R U . . .
C25 C 0.9376(4) 0.5648(3) 0.6417(3) 0.0524(13) Uani 1 1 d . . . . .
H25A H 0.9912 0.5458 0.6208 0.079 Uiso 1 1 calc R U . . .
H25B H 0.9520 0.5780 0.6935 0.079 Uiso 1 1 calc R U . . .
H25C H 0.9173 0.6046 0.6128 0.079 Uiso 1 1 calc R U . . .
C26 C 0.6525(3) 0.5449(2) 0.4077(2) 0.0332(9) Uani 1 1 d . . . . .
H26 H 0.6289 0.5805 0.4408 0.040 Uiso 1 1 calc R U . . .
C27 C 0.6766(4) 0.5794(3) 0.3352(2) 0.0416(11) Uani 1 1 d . . . . .
H27A H 0.7268 0.6107 0.3456 0.062 Uiso 1 1 calc R U . . .
H27B H 0.6243 0.6045 0.3140 0.062 Uiso 1 1 calc R U . . .
H27C H 0.6940 0.5450 0.2997 0.062 Uiso 1 1 calc R U . . .
C28 C 0.5782(3) 0.4925(3) 0.3926(3) 0.0441(11) Uani 1 1 d . . . . .
H28A H 0.5979 0.4588 0.3572 0.066 Uiso 1 1 calc R U . . .
H28B H 0.5237 0.5150 0.3717 0.066 Uiso 1 1 calc R U . . .
H28C H 0.5653 0.4700 0.4392 0.066 Uiso 1 1 calc R U . . .
C29 C 0.5035(3) 0.5640(3) 0.5667(3) 0.0404(11) Uani 1 1 d . . . . .
H29A H 0.4978 0.6133 0.5639 0.061 Uiso 1 1 calc R U . . .
H29B H 0.4575 0.5457 0.5976 0.061 Uiso 1 1 calc R U . . .
H29C H 0.4956 0.5448 0.5166 0.061 Uiso 1 1 calc R U . . .
C30 C 0.6257(3) 0.4465(3) 0.6119(3) 0.0420(12) Uani 1 1 d . . . . .
H30A H 0.6300 0.4290 0.5614 0.063 Uiso 1 1 calc R U . . .
H30B H 0.5719 0.4281 0.6331 0.063 Uiso 1 1 calc R U . . .
H30C H 0.6792 0.4330 0.6428 0.063 Uiso 1 1 calc R U . . .
Be1 Be 0.7324(4) 0.6536(3) 0.5572(3) 0.0267(11) Uani 1 1 d . . . . .
Cl2 Cl 0.81469(8) 0.31122(6) 0.98114(6) 0.0384(3) Uani 1 1 d . . . . .
Si3 Si 0.62236(8) 0.45030(6) 1.10492(6) 0.0281(2) Uani 1 1 d . . . . .
Si4 Si 0.68190(9) 0.28657(7) 1.20848(7) 0.0343(3) Uani 1 1 d . . . . .
N3 N 0.7170(2) 0.41695(17) 1.06877(18) 0.0249(7) Uani 1 1 d . . . . .
N4 N 0.7138(2) 0.27783(17) 1.11866(19) 0.0288(7) Uani 1 1 d . . . . .
C2Z C 0.6167(5) 0.5099(4) 0.8969(3) 0.073(2) Uani 1 1 d . . . . .
H2ZA H 0.5949 0.5254 0.9441 0.110 Uiso 1 1 calc R U . . .
H2ZB H 0.5666 0.4910 0.8658 0.110 Uiso 1 1 calc R U . . .
H2ZC H 0.6427 0.5482 0.8712 0.110 Uiso 1 1 calc R U . . .
C020 C 0.6888(4) 0.4554(3) 0.9120(2) 0.0534(15) Uani 1 1 d . . . . .
H020 H 0.6607 0.4171 0.9384 0.064 Uiso 1 1 calc R U . . .
C025 C 0.7191(5) 0.4282(3) 0.8379(3) 0.075(2) Uani 1 1 d . . . . .
H02A H 0.7443 0.4653 0.8097 0.113 Uiso 1 1 calc R U . . .
H02B H 0.6674 0.4087 0.8091 0.113 Uiso 1 1 calc R U . . .
H02C H 0.7650 0.3932 0.8475 0.113 Uiso 1 1 calc R U . . .
C31 C 0.6091(3) 0.4233(3) 1.2028(2) 0.0372(11) Uani 1 1 d . . . . .
H31A H 0.6652 0.4350 1.2325 0.045 Uiso 1 1 calc R U . . .
H31B H 0.5602 0.4506 1.2225 0.045 Uiso 1 1 calc R U . . .
C32 C 0.5885(3) 0.3485(3) 1.2166(3) 0.0410(11) Uani 1 1 d . . . . .
H32A H 0.5383 0.3350 1.1810 0.049 Uiso 1 1 calc R U . . .
H32B H 0.5667 0.3445 1.2671 0.049 Uiso 1 1 calc R U . . .
C33 C 0.5141(3) 0.4249(3) 1.0521(3) 0.0479(13) Uani 1 1 d . . . . .
H33A H 0.5146 0.4408 1.0007 0.072 Uiso 1 1 calc R U . . .
H33B H 0.4631 0.4451 1.0758 0.072 Uiso 1 1 calc R U . . .
H33C H 0.5084 0.3755 1.0525 0.072 Uiso 1 1 calc R U . . .
C34 C 0.6293(3) 0.5450(2) 1.1084(3) 0.0403(11) Uani 1 1 d . . . . .
H34A H 0.6706 0.5588 1.1502 0.060 Uiso 1 1 calc R U . . .
H34B H 0.5694 0.5638 1.1151 0.060 Uiso 1 1 calc R U . . .
H34C H 0.6514 0.5620 1.0619 0.060 Uiso 1 1 calc R U . . .
C35 C 0.7773(3) 0.4626(2) 1.0366(2) 0.0323(10) Uani 1 1 d . . . . .
C36 C 0.7661(4) 0.4816(2) 0.9616(3) 0.0448(12) Uani 1 1 d . . . . .
C37 C 0.8280(5) 0.5276(3) 0.9335(4) 0.070(2) Uani 1 1 d . . . . .
H37 H 0.8199 0.5417 0.8832 0.084 Uiso 1 1 calc R U . . .
C38 C 0.8979(6) 0.5519(3) 0.9760(5) 0.079(2) Uani 1 1 d . . . . .
H38 H 0.9387 0.5825 0.9553 0.095 Uiso 1 1 calc R U . . .
C39 C 0.9109(4) 0.5328(3) 1.0494(4) 0.0629(16) Uani 1 1 d . . . . .
H39 H 0.9611 0.5499 1.0786 0.076 Uiso 1 1 calc R U . . .
C40 C 0.8510(3) 0.4883(2) 1.0816(3) 0.0413(11) Uani 1 1 d . . . . .
C41 C 0.8682(3) 0.4669(3) 1.1609(3) 0.0520(14) Uani 1 1 d . . . . .
H41 H 0.8126 0.4437 1.1760 0.062 Uiso 1 1 calc R U . . .
C42 C 0.9439(5) 0.4154(4) 1.1675(4) 0.085(2) Uani 1 1 d . . . . .
H42A H 0.9257 0.3744 1.1398 0.128 Uiso 1 1 calc R U . . .
H42B H 0.9571 0.4039 1.2200 0.128 Uiso 1 1 calc R U . . .
H42C H 0.9978 0.4345 1.1471 0.128 Uiso 1 1 calc R U . . .
C43 C 0.8867(4) 0.5253(4) 1.2148(4) 0.077(2) Uani 1 1 d . . . . .
H43A H 0.9420 0.5485 1.2026 0.115 Uiso 1 1 calc R U . . .
H43B H 0.8937 0.5077 1.2656 0.115 Uiso 1 1 calc R U . . .
H43C H 0.8363 0.5572 1.2107 0.115 Uiso 1 1 calc R U . . .
C44 C 0.6409(4) 0.2035(3) 1.2439(3) 0.0506(13) Uani 1 1 d . . . . .
H44A H 0.5882 0.1886 1.2127 0.076 Uiso 1 1 calc R U . . .
H44B H 0.6243 0.2088 1.2953 0.076 Uiso 1 1 calc R U . . .
H44C H 0.6887 0.1696 1.2420 0.076 Uiso 1 1 calc R U . . .
C45 C 0.7745(4) 0.3150(3) 1.2773(3) 0.0486(13) Uani 1 1 d . . . . .
H45A H 0.8193 0.2790 1.2843 0.073 Uiso 1 1 calc R U . . .
H45B H 0.7493 0.3253 1.3249 0.073 Uiso 1 1 calc R U . . .
H45C H 0.8031 0.3557 1.2584 0.073 Uiso 1 1 calc R U . . .
C46 C 0.7208(3) 0.2111(2) 1.0903(2) 0.0359(10) Uani 1 1 d . . . . .
C47 C 0.6467(4) 0.1816(2) 1.0500(2) 0.0407(11) Uani 1 1 d . . . . .
C48 C 0.6566(5) 0.1170(3) 1.0205(3) 0.0550(15) Uani 1 1 d . . . . .
H48 H 0.6075 0.0963 0.9929 0.066 Uiso 1 1 calc R U . . .
C49 C 0.7386(6) 0.0823(3) 1.0315(4) 0.068(2) Uani 1 1 d . . . . .
H49 H 0.7450 0.0385 1.0108 0.082 Uiso 1 1 calc R U . . .
C50 C 0.8084(5) 0.1111(3) 1.0714(3) 0.0621(16) Uani 1 1 d . . . . .
H50 H 0.8629 0.0864 1.0788 0.074 Uiso 1 1 calc R U . . .
C51 C 0.8036(4) 0.1751(3) 1.1016(3) 0.0502(13) Uani 1 1 d . . . . .
C52 C 0.5585(3) 0.2188(3) 1.0382(3) 0.0435(12) Uani 1 1 d . . . . .
H52 H 0.5607 0.2578 1.0737 0.052 Uiso 1 1 calc R U . . .
C53 C 0.5468(4) 0.2482(3) 0.9605(3) 0.0635(16) Uani 1 1 d . . . . .
H53A H 0.6007 0.2740 0.9498 0.095 Uiso 1 1 calc R U . . .
H53B H 0.4943 0.2782 0.9571 0.095 Uiso 1 1 calc R U . . .
H53C H 0.5379 0.2114 0.9243 0.095 Uiso 1 1 calc R U . . .
C54 C 0.4772(4) 0.1756(4) 1.0557(4) 0.0682(18) Uani 1 1 d . . . . .
H54A H 0.4683 0.1399 1.0182 0.102 Uiso 1 1 calc R U . . .
H54B H 0.4234 0.2042 1.0551 0.102 Uiso 1 1 calc R U . . .
H54C H 0.4877 0.1550 1.1050 0.102 Uiso 1 1 calc R U . . .
C55 C 0.8836(4) 0.2047(3) 1.1455(4) 0.0566(14) Uani 1 1 d . . . . .
H55 H 0.8666 0.2511 1.1615 0.068 Uiso 1 1 calc R U . . .
C56 C 0.9674(4) 0.2116(4) 1.0993(5) 0.082(2) Uani 1 1 d . . . . .
H56A H 0.9868 0.1666 1.0839 0.123 Uiso 1 1 calc R U . . .
H56B H 1.0162 0.2334 1.1295 0.123 Uiso 1 1 calc R U . . .
H56C H 0.9521 0.2392 1.0551 0.123 Uiso 1 1 calc R U . . .
C57 C 0.9079(5) 0.1634(4) 1.2160(4) 0.085(2) Uani 1 1 d . . . . .
H57A H 0.8559 0.1615 1.2467 0.128 Uiso 1 1 calc R U . . .
H57B H 0.9585 0.1849 1.2443 0.128 Uiso 1 1 calc R U . . .
H57C H 0.9248 0.1174 1.2022 0.128 Uiso 1 1 calc R U . . .
Be2 Be 0.7410(4) 0.3379(3) 1.0640(3) 0.0267(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O1 2.818(4) . ?
K1 O2 2.813(4) . ?
K1 O3 2.705(4) . ?
K1 O4 2.791(4) . ?
K1 O5 2.788(4) . ?
K1 O6 2.740(4) . ?
K1 O7 2.797(5) . ?
K1 O8 2.805(5) . ?
K1 C64 3.532(7) . ?
O1 C58 1.417(7) . ?
O1 C65 1.440(9) . ?
O2 C59 1.406(6) . ?
O2 C60 1.435(8) . ?
O3 C61 1.409(8) . ?
O3 C62 1.393(8) . ?
O4 C63 1.434(9) . ?
O4 C64 1.407(8) . ?
O5 C66 1.449(8) . ?
O5 C73 1.432(8) . ?
O6 C67 1.385(8) . ?
O6 C68 1.413(9) . ?
O7 C69 1.409(8) . ?
O7 C70 1.411(9) . ?
O8 C71 1.422(8) . ?
O8 C72 1.445(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.486(9) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.445(11) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.496(11) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.472(9) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.501(10) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.490(11) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.465(11) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.474(9) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
K2 O13 2.756(4) . ?
K2 O14 2.738(4) . ?
K2 O16 2.742(4) . ?
K2 O9 2.796(4) . ?
K2 O10 2.753(6) . ?
K2 O11 2.772(6) . ?
K2 O9A 2.65(4) . ?
K2 O10A 2.64(3) . ?
K2 O11A 2.61(3) . ?
K2 O12A 2.76(3) . ?
K2 C74A 2.64(4) . ?
K2 C75A 2.30(5) . ?
O13 C82 1.418(9) . ?
O13 C89 1.419(8) . ?
O14 C83 1.420(8) . ?
O14 C84 1.401(10) . ?
O15 C85 1.418(10) . ?
O15 C86 1.385(9) . ?
O16 C87 1.437(10) . ?
O16 C88 1.419(8) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.467(10) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.449(12) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.466(13) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.506(11) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
O9 C74 1.404(5) . ?
O9 C81 1.412(5) . ?
O10 C75 1.409(5) . ?
O10 C76 1.392(5) . ?
O11 C77 1.408(5) . ?
O11 C78 1.407(5) . ?
O12 C79 1.414(6) . ?
O12 C80 1.408(5) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.511(7) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.496(7) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.498(8) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.502(7) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
O9A C74A 1.407(6) . ?
O9A C81A 1.407(6) . ?
O10A C75A 1.407(6) . ?
O10A C76A 1.408(6) . ?
O11A C77A 1.405(6) . ?
O11A C78A 1.407(6) . ?
O12A C79A 1.407(6) . ?
O12A C80A 1.406(6) . ?
C74A H74C 0.9900 . ?
C74A H74D 0.9900 . ?
C74A C75A 1.503(8) . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C76A H76C 0.9900 . ?
C76A H76D 0.9900 . ?
C76A C77A 1.501(8) . ?
C77A H77C 0.9900 . ?
C77A H77D 0.9900 . ?
C78A H78C 0.9900 . ?
C78A H78D 0.9900 . ?
C78A C79A 1.501(8) . ?
C79A H79C 0.9900 . ?
C79A H79D 0.9900 . ?
C80A H80C 0.9900 . ?
C80A H80D 0.9900 . ?
C80A C81A 1.503(8) . ?
C81A H81C 0.9900 . ?
C81A H81D 0.9900 . ?
Cl1 Be1 1.982(6) . ?
Si1 N1 1.719(4) . ?
Si1 C1 1.880(6) . ?
Si1 C3 1.879(5) . ?
Si1 C4 1.881(5) . ?
Si2 N2 1.716(4) . ?
Si2 C2 1.870(5) . ?
Si2 C29 1.881(5) . ?
Si2 C30 1.875(5) . ?
N1 C5 1.447(6) . ?
N1 Be1 1.605(7) . ?
N2 C17 1.433(5) . ?
N2 Be1 1.615(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.544(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.411(7) . ?
C5 C10 1.422(7) . ?
C6 C7 1.407(7) . ?
C6 C11 1.514(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.360(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.366(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.401(8) . ?
C10 C14 1.504(8) . ?
C11 H11 1.0000 . ?
C11 C12 1.510(7) . ?
C11 C13 1.529(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.540(9) . ?
C14 C16 1.513(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.415(6) . ?
C17 C22 1.414(5) . ?
C18 C19 1.399(6) . ?
C18 C23 1.509(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.374(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.371(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.393(6) . ?
C22 C26 1.514(6) . ?
C23 H23 1.0000 . ?
C23 C24 1.530(7) . ?
C23 C25 1.520(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.537(6) . ?
C26 C28 1.528(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Cl2 Be2 1.980(6) . ?
Si3 N3 1.722(4) . ?
Si3 C31 1.866(5) . ?
Si3 C33 1.889(5) . ?
Si3 C34 1.875(5) . ?
Si4 N4 1.725(4) . ?
Si4 C32 1.867(5) . ?
Si4 C44 1.878(5) . ?
Si4 C45 1.882(5) . ?
N3 C35 1.423(5) . ?
N3 Be2 1.607(7) . ?
N4 C46 1.421(6) . ?
N4 Be2 1.612(7) . ?
C2Z H2ZA 0.9800 . ?
C2Z H2ZB 0.9800 . ?
C2Z H2ZC 0.9800 . ?
C2Z C020 1.534(7) . ?
C020 H020 1.0000 . ?
C020 C025 1.535(7) . ?
C020 C36 1.504(8) . ?
C025 H02A 0.9800 . ?
C025 H02B 0.9800 . ?
C025 H02C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.533(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.404(6) . ?
C35 C40 1.416(7) . ?
C36 C37 1.412(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.342(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.378(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.405(7) . ?
C40 C41 1.497(7) . ?
C41 H41 1.0000 . ?
C41 C42 1.519(9) . ?
C41 C43 1.522(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.410(7) . ?
C46 C51 1.427(7) . ?
C47 C48 1.393(7) . ?
C47 C52 1.510(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.404(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.353(10) . ?
C50 H50 0.9500 . ?
C50 C51 1.381(8) . ?
C51 C55 1.506(9) . ?
C52 H52 1.0000 . ?
C52 C53 1.518(7) . ?
C52 C54 1.531(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55 1.0000 . ?
C55 C56 1.551(9) . ?
C55 C57 1.534(9) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 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
O1 K1 C64 42.62(15) . . ?
O2 K1 O1 60.61(11) . . ?
O2 K1 C64 88.38(15) . . ?
O3 K1 O1 92.22(14) . . ?
O3 K1 O2 60.51(12) . . ?
O3 K1 O4 61.40(15) . . ?
O3 K1 O5 83.64(12) . . ?
O3 K1 O6 131.68(14) . . ?
O3 K1 O7 159.16(15) . . ?
O3 K1 O8 100.77(15) . . ?
O3 K1 C64 78.5(2) . . ?
O4 K1 O1 61.28(13) . . ?
O4 K1 O2 91.07(12) . . ?
O4 K1 O7 137.53(15) . . ?
O4 K1 O8 136.37(14) . . ?
O4 K1 C64 21.95(17) . . ?
O5 K1 O1 133.57(14) . . ?
O5 K1 O2 143.39(13) . . ?
O5 K1 O4 76.69(13) . . ?
O5 K1 O7 92.44(13) . . ?
O5 K1 O8 61.24(13) . . ?
O5 K1 C64 91.68(15) . . ?
O6 K1 O1 89.70(13) . . ?
O6 K1 O2 149.81(13) . . ?
O6 K1 O4 77.84(14) . . ?
O6 K1 O5 61.46(14) . . ?
O6 K1 O7 61.30(14) . . ?
O6 K1 O8 90.97(12) . . ?
O6 K1 C64 70.85(17) . . ?
O7 K1 O1 105.04(15) . . ?
O7 K1 O2 118.17(13) . . ?
O7 K1 O8 59.94(14) . . ?
O7 K1 C64 122.2(2) . . ?
O8 K1 O1 161.89(15) . . ?
O8 K1 O2 115.40(12) . . ?
O8 K1 C64 152.62(15) . . ?
C58 O1 K1 110.2(3) . . ?
C58 O1 C65 115.0(5) . . ?
C65 O1 K1 116.4(4) . . ?
C59 O2 K1 118.7(3) . . ?
C59 O2 C60 113.5(5) . . ?
C60 O2 K1 109.4(3) . . ?
C61 O3 K1 121.6(4) . . ?
C62 O3 K1 110.6(4) . . ?
C62 O3 C61 113.8(6) . . ?
C63 O4 K1 116.3(4) . . ?
C64 O4 K1 110.2(4) . . ?
C64 O4 C63 115.5(6) . . ?
C66 O5 K1 110.5(4) . . ?
C73 O5 K1 119.4(4) . . ?
C73 O5 C66 113.2(4) . . ?
C67 O6 K1 119.1(4) . . ?
C67 O6 C68 115.4(6) . . ?
C68 O6 K1 107.9(4) . . ?
C69 O7 K1 118.1(4) . . ?
C69 O7 C70 114.0(6) . . ?
C70 O7 K1 111.9(4) . . ?
C71 O8 K1 117.6(4) . . ?
C71 O8 C72 115.6(6) . . ?
C72 O8 K1 106.6(4) . . ?
O1 C58 H58A 108.7 . . ?
O1 C58 H58B 108.7 . . ?
O1 C58 C59 114.4(5) . . ?
H58A C58 H58B 107.6 . . ?
C59 C58 H58A 108.7 . . ?
C59 C58 H58B 108.7 . . ?
O2 C59 C58 108.8(5) . . ?
O2 C59 H59A 109.9 . . ?
O2 C59 H59B 109.9 . . ?
C58 C59 H59A 109.9 . . ?
C58 C59 H59B 109.9 . . ?
H59A C59 H59B 108.3 . . ?
O2 C60 H60A 108.9 . . ?
O2 C60 H60B 108.9 . . ?
O2 C60 C61 113.3(5) . . ?
H60A C60 H60B 107.7 . . ?
C61 C60 H60A 108.9 . . ?
C61 C60 H60B 108.9 . . ?
O3 C61 C60 110.4(7) . . ?
O3 C61 H61A 109.6 . . ?
O3 C61 H61B 109.6 . . ?
C60 C61 H61A 109.6 . . ?
C60 C61 H61B 109.6 . . ?
H61A C61 H61B 108.1 . . ?
O3 C62 H62A 109.2 . . ?
O3 C62 H62B 109.2 . . ?
O3 C62 C63 112.1(5) . . ?
H62A C62 H62B 107.9 . . ?
C63 C62 H62A 109.2 . . ?
C63 C62 H62B 109.2 . . ?
O4 C63 C62 106.7(5) . . ?
O4 C63 H63A 110.4 . . ?
O4 C63 H63B 110.4 . . ?
C62 C63 H63A 110.4 . . ?
C62 C63 H63B 110.4 . . ?
H63A C63 H63B 108.6 . . ?
K1 C64 H64A 156.6 . . ?
K1 C64 H64B 85.1 . . ?
O4 C64 K1 47.9(3) . . ?
O4 C64 H64A 108.8 . . ?
O4 C64 H64B 108.8 . . ?
O4 C64 C65 113.9(5) . . ?
H64A C64 H64B 107.7 . . ?
C65 C64 K1 84.4(4) . . ?
C65 C64 H64A 108.8 . . ?
C65 C64 H64B 108.8 . . ?
O1 C65 C64 111.2(6) . . ?
O1 C65 H65A 109.4 . . ?
O1 C65 H65B 109.4 . . ?
C64 C65 H65A 109.4 . . ?
C64 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
O5 C66 H66A 109.4 . . ?
O5 C66 H66B 109.4 . . ?
O5 C66 C67 111.0(5) . . ?
H66A C66 H66B 108.0 . . ?
C67 C66 H66A 109.4 . . ?
C67 C66 H66B 109.4 . . ?
O6 C67 C66 110.0(6) . . ?
O6 C67 H67A 109.7 . . ?
O6 C67 H67B 109.7 . . ?
C66 C67 H67A 109.7 . . ?
C66 C67 H67B 109.7 . . ?
H67A C67 H67B 108.2 . . ?
O6 C68 H68A 108.7 . . ?
O6 C68 H68B 108.7 . . ?
O6 C68 C69 114.3(6) . . ?
H68A C68 H68B 107.6 . . ?
C69 C68 H68A 108.7 . . ?
C69 C68 H68B 108.7 . . ?
O7 C69 C68 108.1(6) . . ?
O7 C69 H69A 110.1 . . ?
O7 C69 H69B 110.1 . . ?
C68 C69 H69A 110.1 . . ?
C68 C69 H69B 110.1 . . ?
H69A C69 H69B 108.4 . . ?
O7 C70 H70A 109.2 . . ?
O7 C70 H70B 109.2 . . ?
O7 C70 C71 112.1(6) . . ?
H70A C70 H70B 107.9 . . ?
C71 C70 H70A 109.2 . . ?
C71 C70 H70B 109.2 . . ?
O8 C71 C70 107.6(6) . . ?
O8 C71 H71A 110.2 . . ?
O8 C71 H71B 110.2 . . ?
C70 C71 H71A 110.2 . . ?
C70 C71 H71B 110.2 . . ?
H71A C71 H71B 108.5 . . ?
O8 C72 H72A 108.5 . . ?
O8 C72 H72B 108.5 . . ?
O8 C72 C73 114.9(5) . . ?
H72A C72 H72B 107.5 . . ?
C73 C72 H72A 108.5 . . ?
C73 C72 H72B 108.5 . . ?
O5 C73 C72 107.6(5) . . ?
O5 C73 H73A 110.2 . . ?
O5 C73 H73B 110.2 . . ?
C72 C73 H73A 110.2 . . ?
C72 C73 H73B 110.2 . . ?
H73A C73 H73B 108.5 . . ?
O13 K2 O9 143.95(14) . . ?
O13 K2 O11 82.97(14) . . ?
O13 K2 O12A 74.2(6) . . ?
O14 K2 O13 61.66(13) . . ?
O14 K2 O16 91.72(14) . . ?
O14 K2 O9 114.93(14) . . ?
O14 K2 O10 152.73(17) . . ?
O14 K2 O11 144.47(15) . . ?
O14 K2 O12A 130.2(7) . . ?
O16 K2 O13 61.36(14) . . ?
O16 K2 O9 149.38(14) . . ?
O16 K2 O10 88.92(15) . . ?
O16 K2 O11 72.63(15) . . ?
O16 K2 O12A 86.1(8) . . ?
O10 K2 O13 139.43(15) . . ?
O10 K2 O9 60.47(14) . . ?
O10 K2 O11 60.89(16) . . ?
O11 K2 O9 91.20(16) . . ?
O9A K2 O13 85.9(8) . . ?
O9A K2 O14 94.8(9) . . ?
O9A K2 O16 138.1(7) . . ?
O9A K2 O12A 58.6(11) . . ?
O10A K2 O13 170.1(6) . . ?
O10A K2 O14 125.1(6) . . ?
O10A K2 O16 122.5(6) . . ?
O10A K2 O9A 86.2(10) . . ?
O10A K2 O12A 96.6(9) . . ?
O10A K2 C74A 66.2(7) . . ?
O11A K2 O13 114.9(8) . . ?
O11A K2 O14 165.7(7) . . ?
O11A K2 O16 75.2(8) . . ?
O11A K2 O9A 98.8(11) . . ?
O11A K2 O10A 60.6(10) . . ?
O11A K2 O12A 55.9(10) . . ?
O11A K2 C74A 106.2(12) . . ?
C74A K2 O13 108.8(6) . . ?
C74A K2 O14 87.8(9) . . ?
C74A K2 O16 168.7(6) . . ?
C74A K2 O9A 30.9(4) . . ?
C74A K2 O12A 85.5(11) . . ?
C75A K2 O13 141.0(8) . . ?
C75A K2 O14 113.4(15) . . ?
C75A K2 O16 152.0(10) . . ?
C75A K2 O9A 55.2(12) . . ?
C75A K2 O10A 32.2(4) . . ?
C75A K2 O11A 78.3(15) . . ?
C75A K2 O12A 86.6(18) . . ?
C75A K2 C74A 34.6(5) . . ?
C82 O13 K2 119.0(4) . . ?
C82 O13 C89 111.9(5) . . ?
C89 O13 K2 110.8(4) . . ?
C83 O14 K2 109.3(4) . . ?
C84 O14 K2 120.2(4) . . ?
C84 O14 C83 114.3(6) . . ?
C85 O15 K2 108.8(5) . . ?
C86 O15 K2 117.5(4) . . ?
C86 O15 C85 115.1(7) . . ?
C87 O16 K2 107.8(4) . . ?
C88 O16 K2 120.0(4) . . ?
C88 O16 C87 114.1(6) . . ?
O13 C82 H82A 110.2 . . ?
O13 C82 H82B 110.2 . . ?
O13 C82 C83 107.7(6) . . ?
H82A C82 H82B 108.5 . . ?
C83 C82 H82A 110.2 . . ?
C83 C82 H82B 110.2 . . ?
O14 C83 C82 115.6(6) . . ?
O14 C83 H83A 108.4 . . ?
O14 C83 H83B 108.4 . . ?
C82 C83 H83A 108.4 . . ?
C82 C83 H83B 108.4 . . ?
H83A C83 H83B 107.4 . . ?
O14 C84 H84A 109.6 . . ?
O14 C84 H84B 109.6 . . ?
O14 C84 C85 110.5(7) . . ?
H84A C84 H84B 108.1 . . ?
C85 C84 H84A 109.6 . . ?
C85 C84 H84B 109.6 . . ?
O15 C85 C84 115.3(6) . . ?
O15 C85 H85A 108.4 . . ?
O15 C85 H85B 108.4 . . ?
C84 C85 H85A 108.4 . . ?
C84 C85 H85B 108.4 . . ?
H85A C85 H85B 107.5 . . ?
O15 C86 H86A 110.1 . . ?
O15 C86 H86B 110.1 . . ?
O15 C86 C87 107.8(7) . . ?
H86A C86 H86B 108.5 . . ?
C87 C86 H86A 110.1 . . ?
C87 C86 H86B 110.1 . . ?
O16 C87 C86 115.1(7) . . ?
O16 C87 H87A 108.5 . . ?
O16 C87 H87B 108.5 . . ?
C86 C87 H87A 108.5 . . ?
C86 C87 H87B 108.5 . . ?
H87A C87 H87B 107.5 . . ?
O16 C88 H88A 110.3 . . ?
O16 C88 H88B 110.3 . . ?
O16 C88 C89 107.1(5) . . ?
H88A C88 H88B 108.5 . . ?
C89 C88 H88A 110.3 . . ?
C89 C88 H88B 110.3 . . ?
K2 C89 H89A 155.7 . . ?
K2 C89 H89B 86.9 . . ?
O13 C89 K2 47.0(3) . . ?
O13 C89 C88 113.4(5) . . ?
O13 C89 H89A 108.9 . . ?
O13 C89 H89B 108.9 . . ?
C88 C89 K2 83.3(4) . . ?
C88 C89 H89A 108.9 . . ?
C88 C89 H89B 108.9 . . ?
H89A C89 H89B 107.7 . . ?
C74 O9 K2 117.3(3) . . ?
C74 O9 C81 112.7(5) . . ?
C81 O9 K2 109.9(4) . . ?
C75 O10 K2 113.1(4) . . ?
C76 O10 K2 119.8(4) . . ?
C76 O10 C75 113.1(7) . . ?
C77 O11 K2 107.1(4) . . ?
C78 O11 K2 119.7(5) . . ?
C78 O11 C77 114.4(7) . . ?
C79 O12 K2 107.8(5) . . ?
C80 O12 K2 118.3(5) . . ?
C80 O12 C79 118.2(9) . . ?
O9 C74 H74A 110.5 . . ?
O9 C74 H74B 110.5 . . ?
O9 C74 C75 106.3(5) . . ?
H74A C74 H74B 108.7 . . ?
C75 C74 H74A 110.5 . . ?
C75 C74 H74B 110.5 . . ?
O10 C75 C74 111.2(5) . . ?
O10 C75 H75A 109.4 . . ?
O10 C75 H75B 109.4 . . ?
C74 C75 H75A 109.4 . . ?
C74 C75 H75B 109.4 . . ?
H75A C75 H75B 108.0 . . ?
O10 C76 H76A 109.8 . . ?
O10 C76 H76B 109.8 . . ?
O10 C76 C77 109.2(5) . . ?
H76A C76 H76B 108.3 . . ?
C77 C76 H76A 109.8 . . ?
C77 C76 H76B 109.8 . . ?
O11 C77 C76 113.5(6) . . ?
O11 C77 H77A 108.9 . . ?
O11 C77 H77B 108.9 . . ?
C76 C77 H77A 108.9 . . ?
C76 C77 H77B 108.9 . . ?
H77A C77 H77B 107.7 . . ?
O11 C78 H78A 110.6 . . ?
O11 C78 H78B 110.6 . . ?
O11 C78 C79 105.5(8) . . ?
H78A C78 H78B 108.8 . . ?
C79 C78 H78A 110.6 . . ?
C79 C78 H78B 110.6 . . ?
K2 C79 H79A 86.0 . . ?
K2 C79 H79B 157.6 . . ?
O12 C79 K2 49.8(4) . . ?
O12 C79 C78 116.9(9) . . ?
O12 C79 H79A 108.1 . . ?
O12 C79 H79B 108.1 . . ?
C78 C79 K2 83.7(5) . . ?
C78 C79 H79A 108.1 . . ?
C78 C79 H79B 108.1 . . ?
H79A C79 H79B 107.3 . . ?
O12 C80 H80A 109.2 . . ?
O12 C80 H80B 109.2 . . ?
O12 C80 C81 111.9(7) . . ?
H80A C80 H80B 107.9 . . ?
C81 C80 H80A 109.2 . . ?
C81 C80 H80B 109.2 . . ?
O9 C81 C80 113.2(6) . . ?
O9 C81 H81A 108.9 . . ?
O9 C81 H81B 108.9 . . ?
C80 C81 H81A 108.9 . . ?
C80 C81 H81B 108.9 . . ?
H81A C81 H81B 107.8 . . ?
C74A O9A K2 74(2) . . ?
C74A O9A C81A 172(5) . . ?
C81A O9A K2 107(3) . . ?
C75A O10A K2 61(2) . . ?
C75A O10A C76A 114(4) . . ?
C76A O10A K2 120(3) . . ?
C77A O11A K2 96(3) . . ?
C77A O11A C78A 109(4) . . ?
C78A O11A K2 123(3) . . ?
C79A O12A K2 110(3) . . ?
C80A O12A K2 130(3) . . ?
C80A O12A C79A 110(4) . . ?
K2 C74A H74C 170.9 . . ?
K2 C74A H74D 74.6 . . ?
O9A C74A K2 75(2) . . ?
O9A C74A H74C 110.7 . . ?
O9A C74A H74D 110.7 . . ?
O9A C74A C75A 105(3) . . ?
H74C C74A H74D 108.8 . . ?
C75A C74A K2 60(2) . . ?
C75A C74A H74C 110.7 . . ?
C75A C74A H74D 110.7 . . ?
K2 C75A H75C 169.0 . . ?
K2 C75A H75D 65.8 . . ?
O10A C75A K2 87(2) . . ?
O10A C75A C74A 163(6) . . ?
O10A C75A H75C 95.3 . . ?
O10A C75A H75D 95.3 . . ?
C74A C75A K2 85(3) . . ?
C74A C75A H75C 95.3 . . ?
C74A C75A H75D 95.3 . . ?
H75C C75A H75D 103.3 . . ?
O10A C76A H76C 114.7 . . ?
O10A C76A H76D 114.7 . . ?
O10A C76A C77A 84(4) . . ?
H76C C76A H76D 111.8 . . ?
C77A C76A H76C 114.7 . . ?
C77A C76A H76D 114.7 . . ?
K2 C77A H77C 63.3 . . ?
K2 C77A H77D 154.7 . . ?
O11A C77A K2 57(3) . . ?
O11A C77A C76A 108(4) . . ?
O11A C77A H77C 110.2 . . ?
O11A C77A H77D 110.2 . . ?
C76A C77A K2 95(3) . . ?
C76A C77A H77C 110.2 . . ?
C76A C77A H77D 110.2 . . ?
H77C C77A H77D 108.5 . . ?
O11A C78A H78C 114.1 . . ?
O11A C78A H78D 114.1 . . ?
O11A C78A C79A 87(3) . . ?
H78C C78A H78D 111.3 . . ?
C79A C78A H78C 114.1 . . ?
C79A C78A H78D 114.1 . . ?
K2 C79A H79C 84.1 . . ?
K2 C79A H79D 158.2 . . ?
O12A C79A K2 48(2) . . ?
O12A C79A C78A 107(4) . . ?
O12A C79A H79C 110.2 . . ?
O12A C79A H79D 110.2 . . ?
C78A C79A K2 80(2) . . ?
C78A C79A H79C 110.2 . . ?
C78A C79A H79D 110.2 . . ?
H79C C79A H79D 108.5 . . ?
O12A C80A H80C 113.6 . . ?
O12A C80A H80D 113.6 . . ?
O12A C80A C81A 90(4) . . ?
H80C C80A H80D 110.9 . . ?
C81A C80A H80C 113.6 . . ?
C81A C80A H80D 113.6 . . ?
K2 C81A H81C 78.8 . . ?
K2 C81A H81D 154.0 . . ?
O9A C81A K2 49(2) . . ?
O9A C81A C80A 125(5) . . ?
O9A C81A H81C 106.1 . . ?
O9A C81A H81D 106.1 . . ?
C80A C81A K2 97(3) . . ?
C80A C81A H81C 106.1 . . ?
C80A C81A H81D 106.1 . . ?
H81C C81A H81D 106.3 . . ?
N1 Si1 C1 113.4(2) . . ?
N1 Si1 C3 112.8(2) . . ?
N1 Si1 C4 110.3(2) . . ?
C1 Si1 C4 106.2(3) . . ?
C3 Si1 C1 105.8(3) . . ?
C3 Si1 C4 108.0(3) . . ?
N2 Si2 C2 112.6(2) . . ?
N2 Si2 C29 115.03(19) . . ?
N2 Si2 C30 110.6(2) . . ?
C2 Si2 C29 104.8(2) . . ?
C2 Si2 C30 105.7(2) . . ?
C30 Si2 C29 107.5(2) . . ?
C5 N1 Si1 117.9(3) . . ?
C5 N1 Be1 116.8(3) . . ?
Be1 N1 Si1 125.1(3) . . ?
C17 N2 Si2 115.9(3) . . ?
C17 N2 Be1 116.8(3) . . ?
Be1 N2 Si2 127.1(3) . . ?
Si1 C1 H1A 108.1 . . ?
Si1 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
C2 C1 Si1 116.8(4) . . ?
C2 C1 H1A 108.1 . . ?
C2 C1 H1B 108.1 . . ?
Si2 C2 H2A 108.0 . . ?
Si2 C2 H2B 108.0 . . ?
C1 C2 Si2 117.1(3) . . ?
C1 C2 H2A 108.0 . . ?
C1 C2 H2B 108.0 . . ?
H2A C2 H2B 107.3 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N1 119.9(4) . . ?
C6 C5 C10 118.6(4) . . ?
C10 C5 N1 121.4(4) . . ?
C5 C6 C11 121.0(4) . . ?
C7 C6 C5 119.9(5) . . ?
C7 C6 C11 119.1(4) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.3(5) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.0(5) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 118.3 . . ?
C8 C9 C10 123.3(5) . . ?
C10 C9 H9 118.3 . . ?
C5 C10 C14 121.4(5) . . ?
C9 C10 C5 117.8(5) . . ?
C9 C10 C14 120.8(5) . . ?
C6 C11 H11 107.3 . . ?
C6 C11 C13 113.5(4) . . ?
C12 C11 C6 111.6(4) . . ?
C12 C11 H11 107.3 . . ?
C12 C11 C13 109.6(4) . . ?
C13 C11 H11 107.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 107.5 . . ?
C10 C14 C15 111.2(6) . . ?
C10 C14 C16 112.7(5) . . ?
C15 C14 H14 107.5 . . ?
C16 C14 H14 107.5 . . ?
C16 C14 C15 110.2(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N2 119.9(3) . . ?
C22 C17 N2 120.9(4) . . ?
C22 C17 C18 119.2(4) . . ?
C17 C18 C23 120.4(4) . . ?
C19 C18 C17 118.8(4) . . ?
C19 C18 C23 120.7(4) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.5(4) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.4(4) . . ?
C22 C21 H21 119.3 . . ?
C17 C22 C26 121.7(4) . . ?
C21 C22 C17 119.3(4) . . ?
C21 C22 C26 118.9(4) . . ?
C18 C23 H23 107.1 . . ?
C18 C23 C24 113.8(4) . . ?
C18 C23 C25 110.7(4) . . ?
C24 C23 H23 107.1 . . ?
C25 C23 H23 107.1 . . ?
C25 C23 C24 110.6(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 107.8 . . ?
C22 C26 C27 112.2(4) . . ?
C22 C26 C28 110.3(4) . . ?
C27 C26 H26 107.8 . . ?
C28 C26 H26 107.8 . . ?
C28 C26 C27 110.8(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 Be1 Cl1 116.5(3) . . ?
N1 Be1 N2 127.4(4) . . ?
N2 Be1 Cl1 116.0(3) . . ?
N3 Si3 C31 112.78(19) . . ?
N3 Si3 C33 113.7(2) . . ?
N3 Si3 C34 110.5(2) . . ?
C31 Si3 C33 105.2(2) . . ?
C31 Si3 C34 105.2(2) . . ?
C34 Si3 C33 109.0(2) . . ?
N4 Si4 C32 112.95(19) . . ?
N4 Si4 C44 110.2(2) . . ?
N4 Si4 C45 114.5(2) . . ?
C32 Si4 C44 106.7(3) . . ?
C32 Si4 C45 105.8(2) . . ?
C44 Si4 C45 106.2(2) . . ?
C35 N3 Si3 117.7(3) . . ?
C35 N3 Be2 116.5(3) . . ?
Be2 N3 Si3 125.7(3) . . ?
C46 N4 Si4 117.5(3) . . ?
C46 N4 Be2 115.9(3) . . ?
Be2 N4 Si4 126.6(3) . . ?
H2ZA C2Z H2ZB 109.5 . . ?
H2ZA C2Z H2ZC 109.5 . . ?
H2ZB C2Z H2ZC 109.5 . . ?
C020 C2Z H2ZA 109.5 . . ?
C020 C2Z H2ZB 109.5 . . ?
C020 C2Z H2ZC 109.5 . . ?
C2Z C020 H020 107.8 . . ?
C2Z C020 C025 109.4(4) . . ?
C025 C020 H020 107.8 . . ?
C36 C020 C2Z 111.4(5) . . ?
C36 C020 H020 107.8 . . ?
C36 C020 C025 112.4(5) . . ?
C020 C025 H02A 109.5 . . ?
C020 C025 H02B 109.5 . . ?
C020 C025 H02C 109.5 . . ?
H02A C025 H02B 109.5 . . ?
H02A C025 H02C 109.5 . . ?
H02B C025 H02C 109.5 . . ?
Si3 C31 H31A 107.9 . . ?
Si3 C31 H31B 107.9 . . ?
H31A C31 H31B 107.2 . . ?
C32 C31 Si3 117.5(3) . . ?
C32 C31 H31A 107.9 . . ?
C32 C31 H31B 107.9 . . ?
Si4 C32 H32A 107.9 . . ?
Si4 C32 H32B 107.9 . . ?
C31 C32 Si4 117.5(3) . . ?
C31 C32 H32A 107.9 . . ?
C31 C32 H32B 107.9 . . ?
H32A C32 H32B 107.2 . . ?
Si3 C33 H33A 109.5 . . ?
Si3 C33 H33B 109.5 . . ?
Si3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si3 C34 H34A 109.5 . . ?
Si3 C34 H34B 109.5 . . ?
Si3 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 N3 121.5(4) . . ?
C36 C35 C40 119.8(4) . . ?
C40 C35 N3 118.7(4) . . ?
C35 C36 C020 121.4(5) . . ?
C35 C36 C37 118.5(6) . . ?
C37 C36 C020 120.1(5) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 C36 121.8(6) . . ?
C38 C37 H37 119.1 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(6) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 121.0(6) . . ?
C40 C39 H39 119.5 . . ?
C35 C40 C41 121.7(4) . . ?
C39 C40 C35 118.5(5) . . ?
C39 C40 C41 119.8(5) . . ?
C40 C41 H41 107.1 . . ?
C40 C41 C42 110.2(5) . . ?
C40 C41 C43 114.1(5) . . ?
C42 C41 H41 107.1 . . ?
C42 C41 C43 110.8(5) . . ?
C43 C41 H41 107.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si4 C44 H44A 109.5 . . ?
Si4 C44 H44B 109.5 . . ?
Si4 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si4 C45 H45A 109.5 . . ?
Si4 C45 H45B 109.5 . . ?
Si4 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N4 C46 C51 119.6(4) . . ?
C47 C46 N4 119.8(4) . . ?
C47 C46 C51 120.6(5) . . ?
C46 C47 C52 121.2(4) . . ?
C48 C47 C46 118.5(5) . . ?
C48 C47 C52 120.3(5) . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.3(6) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.2(5) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 118.7 . . ?
C49 C50 C51 122.5(6) . . ?
C51 C50 H50 118.7 . . ?
C46 C51 C55 122.0(5) . . ?
C50 C51 C46 117.8(6) . . ?
C50 C51 C55 120.2(5) . . ?
C47 C52 H52 107.0 . . ?
C47 C52 C53 111.3(4) . . ?
C47 C52 C54 113.2(5) . . ?
C53 C52 H52 107.0 . . ?
C53 C52 C54 111.0(5) . . ?
C54 C52 H52 107.0 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C55 H55 107.5 . . ?
C51 C55 C56 112.9(5) . . ?
C51 C55 C57 111.5(5) . . ?
C56 C55 H55 107.5 . . ?
C57 C55 H55 107.5 . . ?
C57 C55 C56 109.7(5) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N3 Be2 Cl2 115.8(3) . . ?
N3 Be2 N4 128.2(4) . . ?
N4 Be2 Cl2 116.0(3) . . ?

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
K1 O1 C58 C59 -54.5(6) . . . . ?
K1 O1 C65 C64 -27.0(8) . . . . ?
K1 O2 C59 C58 -32.8(6) . . . . ?
K1 O2 C60 C61 -53.8(8) . . . . ?
K1 O3 C61 C60 -26.7(9) . . . . ?
K1 O3 C62 C63 -61.1(7) . . . . ?
K1 O4 C63 C62 -33.1(6) . . . . ?
K1 O4 C64 C65 -56.9(9) . . . . ?
K1 O5 C66 C67 52.6(6) . . . . ?
K1 O5 C73 C72 25.9(7) . . . . ?
K1 O6 C67 C66 36.0(7) . . . . ?
K1 O6 C68 C69 61.7(7) . . . . ?
K1 O7 C69 C68 24.3(7) . . . . ?
K1 O7 C70 C71 55.3(7) . . . . ?
K1 O8 C71 C70 38.9(7) . . . . ?
K1 O8 C72 C73 61.0(7) . . . . ?
K1 C64 C65 O1 19.0(6) . . . . ?
O1 C58 C59 O2 59.6(7) . . . . ?
O2 C60 C61 O3 54.6(9) . . . . ?
O3 C62 C63 O4 63.5(7) . . . . ?
O4 C64 C65 O1 57.6(11) . . . . ?
O5 C66 C67 O6 -59.9(7) . . . . ?
O6 C68 C69 O7 -59.0(9) . . . . ?
O7 C70 C71 O8 -63.1(7) . . . . ?
O8 C72 C73 O5 -60.0(8) . . . . ?
C58 O1 C65 C64 -158.0(6) . . . . ?
C59 O2 C60 C61 81.2(8) . . . . ?
C60 O2 C59 C58 -163.4(5) . . . . ?
C61 O3 C62 C63 79.8(7) . . . . ?
C62 O3 C61 C60 -162.8(6) . . . . ?
C63 O4 C64 K1 134.2(6) . . . . ?
C63 O4 C64 C65 77.3(9) . . . . ?
C64 O4 C63 C62 -164.5(5) . . . . ?
C65 O1 C58 C59 79.5(7) . . . . ?
C66 O5 C73 C72 158.6(6) . . . . ?
C67 O6 C68 C69 -74.3(8) . . . . ?
C68 O6 C67 C66 166.9(5) . . . . ?
C69 O7 C70 C71 -82.0(8) . . . . ?
C70 O7 C69 C68 158.8(6) . . . . ?
C71 O8 C72 C73 -71.7(8) . . . . ?
C72 O8 C71 C70 166.3(5) . . . . ?
C73 O5 C66 C67 -84.3(7) . . . . ?
K2 O13 C82 C83 -28.6(8) . . . . ?
K2 O13 C89 C88 -54.7(7) . . . . ?
K2 O14 C83 C82 -56.3(9) . . . . ?
K2 O14 C84 C85 -27.9(9) . . . . ?
K2 O15 C85 C84 -53.0(10) . . . . ?
K2 O15 C86 C87 -29.6(9) . . . . ?
K2 O16 C87 C86 -59.9(8) . . . . ?
K2 O16 C88 C89 -32.4(7) . . . . ?
K2 O9 C74 C75 42.2(6) . . . . ?
K2 O9 C81 C80 58.5(7) . . . . ?
K2 O10 C75 C74 53.7(8) . . . . ?
K2 O10 C76 C77 20.3(9) . . . . ?
K2 O11 C77 C76 61.0(7) . . . . ?
K2 O11 C78 C79 36.9(8) . . . . ?
K2 O12 C79 C78 53.9(12) . . . . ?
K2 O12 C80 C81 18.3(10) . . . . ?
K2 O9A C74A C75A -53(3) . . . . ?
K2 O9A C81A C80A 65(6) . . . . ?
K2 O10A C75A C74A -63(15) . . . . ?
K2 O10A C76A C77A 50(4) . . . . ?
K2 O11A C77A C76A 84(4) . . . . ?
K2 O11A C78A C79A 69(4) . . . . ?
K2 O12A C79A C78A 59(5) . . . . ?
K2 O12A C80A C81A 26(7) . . . . ?
K2 C74A C75A O10A 63(15) . . . . ?
O13 C82 C83 O14 57.9(10) . . . . ?
O14 C84 C85 O15 55.8(12) . . . . ?
O15 C86 C87 O16 61.8(10) . . . . ?
O16 C88 C89 K2 21.4(4) . . . . ?
O16 C88 C89 O13 58.4(8) . . . . ?
C82 O13 C89 K2 135.4(6) . . . . ?
C82 O13 C89 C88 80.7(8) . . . . ?
C83 O14 C84 C85 -160.9(7) . . . . ?
C84 O14 C83 C82 81.7(9) . . . . ?
C85 O15 C86 C87 -159.8(7) . . . . ?
C86 O15 C85 C84 81.3(11) . . . . ?
C87 O16 C88 C89 -162.5(6) . . . . ?
C88 O16 C87 C86 75.9(9) . . . . ?
C89 O13 C82 C83 -160.0(6) . . . . ?
O9 C74 C75 O10 -63.8(8) . . . . ?
O10 C76 C77 O11 -56.2(9) . . . . ?
O11 C78 C79 K2 -24.4(6) . . . . ?
O11 C78 C79 O12 -62.7(12) . . . . ?
O12 C80 C81 O9 -52.4(10) . . . . ?
C74 O9 C81 C80 -74.3(8) . . . . ?
C75 O10 C76 C77 157.8(6) . . . . ?
C76 O10 C75 C74 -86.7(8) . . . . ?
C77 O11 C78 C79 165.9(7) . . . . ?
C78 O11 C77 C76 -74.0(9) . . . . ?
C79 O12 C80 C81 151.2(8) . . . . ?
C80 O12 C79 K2 -137.4(9) . . . . ?
C80 O12 C79 C78 -83.5(11) . . . . ?
C81 O9 C74 C75 171.2(5) . . . . ?
O9A C74A C75A K2 62(4) . . . . ?
O9A C74A C75A O10A 125(16) . . . . ?
O10A C76A C77A K2 -34(3) . . . . ?
O10A C76A C77A O11A -91(5) . . . . ?
O11A C78A C79A K2 -37(3) . . . . ?
O11A C78A C79A O12A -77(5) . . . . ?
O12A C80A C81A K2 -16(5) . . . . ?
O12A C80A C81A O9A -59(8) . . . . ?
C75A O10A C76A C77A 118(4) . . . . ?
C76A O10A C75A K2 -112(3) . . . . ?
C76A O10A C75A C74A -175(15) . . . . ?
C77A O11A C78A C79A 180(4) . . . . ?
C78A O11A C77A K2 -128(4) . . . . ?
C78A O11A C77A C76A -43(6) . . . . ?
C79A O12A C80A C81A 167(4) . . . . ?
C80A O12A C79A K2 -149(5) . . . . ?
C80A O12A C79A C78A -90(6) . . . . ?
Si1 N1 C5 C6 -92.2(4) . . . . ?
Si1 N1 C5 C10 87.4(5) . . . . ?
Si1 N1 Be1 Cl1 -150.6(3) . . . . ?
Si1 N1 Be1 N2 29.9(6) . . . . ?
Si1 C1 C2 Si2 -72.8(5) . . . . ?
Si2 N2 C17 C18 -91.0(4) . . . . ?
Si2 N2 C17 C22 89.2(4) . . . . ?
Si2 N2 Be1 Cl1 -157.4(2) . . . . ?
Si2 N2 Be1 N1 22.1(6) . . . . ?
N1 Si1 C1 C2 68.1(4) . . . . ?
N1 C5 C6 C7 179.2(4) . . . . ?
N1 C5 C6 C11 -2.3(6) . . . . ?
N1 C5 C10 C9 -178.7(4) . . . . ?
N1 C5 C10 C14 0.3(7) . . . . ?
N2 Si2 C2 C1 68.8(4) . . . . ?
N2 C17 C18 C19 -179.9(4) . . . . ?
N2 C17 C18 C23 -2.1(6) . . . . ?
N2 C17 C22 C21 -179.6(4) . . . . ?
N2 C17 C22 C26 -0.8(6) . . . . ?
C1 Si1 N1 C5 126.1(3) . . . . ?
C1 Si1 N1 Be1 -57.5(4) . . . . ?
C2 Si2 N2 C17 131.2(3) . . . . ?
C2 Si2 N2 Be1 -54.8(4) . . . . ?
C3 Si1 N1 C5 -113.7(4) . . . . ?
C3 Si1 N1 Be1 62.7(4) . . . . ?
C3 Si1 C1 C2 -56.0(4) . . . . ?
C4 Si1 N1 C5 7.1(4) . . . . ?
C4 Si1 N1 Be1 -176.5(4) . . . . ?
C4 Si1 C1 C2 -170.6(4) . . . . ?
C5 N1 Be1 Cl1 25.8(5) . . . . ?
C5 N1 Be1 N2 -153.7(4) . . . . ?
C5 C6 C7 C8 -1.2(8) . . . . ?
C5 C6 C11 C12 -103.4(5) . . . . ?
C5 C6 C11 C13 132.1(5) . . . . ?
C5 C10 C14 C15 125.3(6) . . . . ?
C5 C10 C14 C16 -110.5(6) . . . . ?
C6 C5 C10 C9 0.9(7) . . . . ?
C6 C5 C10 C14 179.9(5) . . . . ?
C6 C7 C8 C9 2.3(9) . . . . ?
C7 C6 C11 C12 75.1(6) . . . . ?
C7 C6 C11 C13 -49.3(6) . . . . ?
C7 C8 C9 C10 -1.8(9) . . . . ?
C8 C9 C10 C5 0.2(9) . . . . ?
C8 C9 C10 C14 -178.8(6) . . . . ?
C9 C10 C14 C15 -55.7(7) . . . . ?
C9 C10 C14 C16 68.5(8) . . . . ?
C10 C5 C6 C7 -0.4(7) . . . . ?
C10 C5 C6 C11 178.1(4) . . . . ?
C11 C6 C7 C8 -179.8(5) . . . . ?
C17 N2 Be1 Cl1 16.5(5) . . . . ?
C17 N2 Be1 N1 -164.0(4) . . . . ?
C17 C18 C19 C20 -0.5(6) . . . . ?
C17 C18 C23 C24 138.5(4) . . . . ?
C17 C18 C23 C25 -96.2(5) . . . . ?
C17 C22 C26 C27 126.4(4) . . . . ?
C17 C22 C26 C28 -109.5(4) . . . . ?
C18 C17 C22 C21 0.6(6) . . . . ?
C18 C17 C22 C26 179.4(4) . . . . ?
C18 C19 C20 C21 0.6(7) . . . . ?
C19 C18 C23 C24 -43.8(6) . . . . ?
C19 C18 C23 C25 81.5(5) . . . . ?
C19 C20 C21 C22 0.0(7) . . . . ?
C20 C21 C22 C17 -0.6(7) . . . . ?
C20 C21 C22 C26 -179.4(4) . . . . ?
C21 C22 C26 C27 -54.8(5) . . . . ?
C21 C22 C26 C28 69.2(5) . . . . ?
C22 C17 C18 C19 -0.1(6) . . . . ?
C22 C17 C18 C23 177.7(4) . . . . ?
C23 C18 C19 C20 -178.3(4) . . . . ?
C29 Si2 N2 C17 -108.8(3) . . . . ?
C29 Si2 N2 Be1 65.1(4) . . . . ?
C29 Si2 C2 C1 -56.9(4) . . . . ?
C30 Si2 N2 C17 13.2(3) . . . . ?
C30 Si2 N2 Be1 -172.9(3) . . . . ?
C30 Si2 C2 C1 -170.3(4) . . . . ?
Be1 N1 C5 C6 91.1(5) . . . . ?
Be1 N1 C5 C10 -89.3(5) . . . . ?
Be1 N2 C17 C18 94.4(5) . . . . ?
Be1 N2 C17 C22 -85.4(5) . . . . ?
Si3 N3 C35 C36 -87.7(5) . . . . ?
Si3 N3 C35 C40 93.4(4) . . . . ?
Si3 N3 Be2 Cl2 151.1(2) . . . . ?
Si3 N3 Be2 N4 -29.8(6) . . . . ?
Si3 C31 C32 Si4 73.4(4) . . . . ?
Si4 N4 C46 C47 93.2(4) . . . . ?
Si4 N4 C46 C51 -88.1(5) . . . . ?
Si4 N4 Be2 Cl2 158.6(2) . . . . ?
Si4 N4 Be2 N3 -20.5(6) . . . . ?
N3 Si3 C31 C32 -67.7(4) . . . . ?
N3 C35 C36 C020 1.1(7) . . . . ?
N3 C35 C36 C37 179.4(4) . . . . ?
N3 C35 C40 C39 179.4(4) . . . . ?
N3 C35 C40 C41 1.9(7) . . . . ?
N4 Si4 C32 C31 -68.1(4) . . . . ?
N4 C46 C47 C48 177.7(4) . . . . ?
N4 C46 C47 C52 -2.0(6) . . . . ?
N4 C46 C51 C50 -178.2(5) . . . . ?
N4 C46 C51 C55 2.4(7) . . . . ?
C2Z C020 C36 C35 105.1(5) . . . . ?
C2Z C020 C36 C37 -73.2(6) . . . . ?
C020 C36 C37 C38 -179.8(6) . . . . ?
C025 C020 C36 C35 -131.6(5) . . . . ?
C025 C020 C36 C37 50.1(7) . . . . ?
C31 Si3 N3 C35 -127.2(3) . . . . ?
C31 Si3 N3 Be2 56.3(4) . . . . ?
C32 Si4 N4 C46 -130.4(3) . . . . ?
C32 Si4 N4 Be2 52.5(4) . . . . ?
C33 Si3 N3 C35 113.1(3) . . . . ?
C33 Si3 N3 Be2 -63.3(4) . . . . ?
C33 Si3 C31 C32 56.7(4) . . . . ?
C34 Si3 N3 C35 -9.8(4) . . . . ?
C34 Si3 N3 Be2 173.7(3) . . . . ?
C34 Si3 C31 C32 171.8(4) . . . . ?
C35 N3 Be2 Cl2 -25.4(5) . . . . ?
C35 N3 Be2 N4 153.7(4) . . . . ?
C35 C36 C37 C38 1.9(8) . . . . ?
C35 C40 C41 C42 102.1(6) . . . . ?
C35 C40 C41 C43 -132.5(5) . . . . ?
C36 C35 C40 C39 0.4(7) . . . . ?
C36 C35 C40 C41 -177.0(5) . . . . ?
C36 C37 C38 C39 -0.6(10) . . . . ?
C37 C38 C39 C40 -0.8(10) . . . . ?
C38 C39 C40 C35 0.9(8) . . . . ?
C38 C39 C40 C41 178.3(5) . . . . ?
C39 C40 C41 C42 -75.3(7) . . . . ?
C39 C40 C41 C43 50.1(7) . . . . ?
C40 C35 C36 C020 180.0(4) . . . . ?
C40 C35 C36 C37 -1.7(7) . . . . ?
C44 Si4 N4 C46 -11.2(4) . . . . ?
C44 Si4 N4 Be2 171.8(4) . . . . ?
C44 Si4 C32 C31 170.6(3) . . . . ?
C45 Si4 N4 C46 108.4(4) . . . . ?
C45 Si4 N4 Be2 -68.6(4) . . . . ?
C45 Si4 C32 C31 57.9(4) . . . . ?
C46 N4 Be2 Cl2 -18.4(5) . . . . ?
C46 N4 Be2 N3 162.4(4) . . . . ?
C46 C47 C48 C49 0.4(7) . . . . ?
C46 C47 C52 C53 102.3(5) . . . . ?
C46 C47 C52 C54 -131.9(5) . . . . ?
C46 C51 C55 C56 -120.0(6) . . . . ?
C46 C51 C55 C57 116.0(6) . . . . ?
C47 C46 C51 C50 0.5(7) . . . . ?
C47 C46 C51 C55 -179.0(4) . . . . ?
C47 C48 C49 C50 0.6(9) . . . . ?
C48 C47 C52 C53 -77.4(6) . . . . ?
C48 C47 C52 C54 48.4(6) . . . . ?
C48 C49 C50 C51 -1.1(10) . . . . ?
C49 C50 C51 C46 0.6(9) . . . . ?
C49 C50 C51 C55 -180.0(6) . . . . ?
C50 C51 C55 C56 60.6(7) . . . . ?
C50 C51 C55 C57 -63.4(7) . . . . ?
C51 C46 C47 C48 -1.0(7) . . . . ?
C51 C46 C47 C52 179.4(4) . . . . ?
C52 C47 C48 C49 -179.9(5) . . . . ?
Be2 N3 C35 C36 89.1(5) . . . . ?
Be2 N3 C35 C40 -89.8(5) . . . . ?
Be2 N4 C46 C47 -89.4(5) . . . . ?
Be2 N4 C46 C51 89.3(5) . . . . ?

#===end
