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

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

data_Compound_13a
_database_code_depnum_ccdc_archive 'CCDC 1983560'
loop_
_audit_author_name
_audit_author_address
'Philipp Frisch'
;TUM
Germany
;
_audit_update_record             
;
2020-02-12 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H75 N5 O2 Si2, C7 H8'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C53 H83 N5 O2 Si2'
_chemical_formula_iupac          ?
_chemical_formula_weight         878.42
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z

_cell_length_a                   12.3466(7)
_cell_length_b                   16.0952(9)
_cell_length_c                   26.4133(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5248.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      2.2175
_cell_measurement_theta_max      24.8841
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear colorless'

_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.103
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1920
_exptl_absorpt_coefficient_mu    0.110
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.7153
_exptl_absorpt_correction_T_max  0.7450

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             P. Frisch
scanspeed                           10 s per frame
dx                                  52 mm
712 frames measured in 5 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'


_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            55732
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             9603
# number of observed reflections (> n sig(I))
_reflns_number_gt                8376
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0386P)²+1.2905P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.01(5)

# Permitted for _chemical_absolute_configuration:
# Absolute configuration details
# rm   = Det. by chiral ref. mol. with known abs.conf
# ad   = Det. by anomalous dispersion
# rmad = Det. by 'rm' and 'ad'
# syn  = Det. with reference to synthesis
# unk  = Unknown/Arbitrary
_chemical_absolute_configuration ad

_refine_ls_number_reflns         9603
_refine_ls_number_parameters     581
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0896
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.041

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si Uani 0.18015(6) 0.60221(5) 0.30066(3) 1.000 0.0151(2) d . . .
Si2 Si Uani 0.36809(6) 0.59371(5) 0.21856(3) 1.000 0.0197(2) d . . .
O1 O Uani 0.11024(15) 0.67500(11) 0.27997(7) 1.000 0.0198(6) d . . .
O2 O Uani 0.28963(15) 0.57989(11) 0.26730(7) 1.000 0.0185(6) d . . .
N1 N Uani 0.22378(18) 0.60342(14) 0.36107(8) 1.000 0.0178(7) d . . .
N2 N Uani 0.10061(18) 0.59214(14) 0.43326(8) 1.000 0.0169(7) d . . .
N3 N Uani 0.26806(19) 0.63168(14) 0.44625(8) 1.000 0.0174(7) d . . .
N4 N Uani 0.00723(19) 0.48667(13) 0.26836(8) 1.000 0.0180(7) d . . .
N5 N Uani 0.13950(19) 0.42112(13) 0.30251(8) 1.000 0.0182(7) d . . .
C1 C Uani 0.1970(2) 0.60868(16) 0.40743(10) 1.000 0.0153(8) d . . .
C2 C Uani 0.1136(2) 0.60642(19) 0.48500(10) 1.000 0.0231(8) d . . .
C3 C Uani 0.2160(2) 0.63121(18) 0.49279(11) 1.000 0.0234(9) d . . .
C4 C Uani -0.0016(2) 0.57151(17) 0.41057(10) 1.000 0.0176(8) d . . .
C5 C Uani -0.0607(2) 0.63499(18) 0.38646(10) 1.000 0.0195(8) d . . .
C6 C Uani -0.1594(2) 0.6132(2) 0.36493(11) 1.000 0.0258(9) d . . .
C7 C Uani -0.1981(3) 0.5331(2) 0.36813(12) 1.000 0.0292(10) d . . .
C8 C Uani -0.1409(2) 0.47259(19) 0.39330(11) 1.000 0.0260(9) d . . .
C9 C Uani -0.0405(2) 0.49020(18) 0.41528(11) 1.000 0.0194(8) d . . .
C10 C Uani -0.0204(3) 0.72443(18) 0.38634(11) 1.000 0.0230(9) d . . .
C11 C Uani -0.0402(3) 0.7647(2) 0.43804(12) 1.000 0.0373(11) d . . .
C12 C Uani -0.0716(3) 0.7777(2) 0.34529(13) 1.000 0.0338(11) d . . .
C13 C Uani 0.0203(3) 0.42323(18) 0.44441(11) 1.000 0.0249(9) d . . .
C14 C Uani 0.0109(3) 0.33829(19) 0.41928(12) 1.000 0.0312(10) d . . .
C15 C Uani -0.0220(3) 0.4163(2) 0.49888(11) 1.000 0.0339(11) d . . .
C16 C Uani 0.3729(2) 0.66680(17) 0.43607(10) 1.000 0.0188(8) d . . .
C17 C Uani 0.4623(2) 0.61413(18) 0.43510(11) 1.000 0.0228(9) d . . .
C18 C Uani 0.5629(3) 0.6493(2) 0.42386(12) 1.000 0.0278(10) d . . .
C19 C Uani 0.5716(3) 0.7333(2) 0.41288(12) 1.000 0.0303(10) d . . .
C20 C Uani 0.4820(3) 0.7838(2) 0.41409(11) 1.000 0.0266(9) d . . .
C21 C Uani 0.3801(3) 0.75185(18) 0.42651(10) 1.000 0.0226(9) d . . .
C22 C Uani 0.4497(3) 0.52238(19) 0.44654(12) 1.000 0.0262(10) d . . .
C23 C Uani 0.4513(3) 0.5066(2) 0.50397(13) 1.000 0.0360(11) d . . .
C24 C Uani 0.5349(3) 0.4684(2) 0.42035(13) 1.000 0.0327(11) d . . .
C25 C Uani 0.2819(3) 0.80895(19) 0.42928(12) 1.000 0.0282(10) d . . .
C26 C Uani 0.3002(3) 0.8827(2) 0.46501(14) 1.000 0.0433(12) d . . .
C27 C Uani 0.2475(3) 0.8396(2) 0.37722(13) 1.000 0.0391(11) d . . .
C28 C Uani 0.1032(2) 0.49858(16) 0.29154(10) 1.000 0.0170(8) d . . .
C29 C Uani -0.0167(2) 0.40259(17) 0.26445(10) 1.000 0.0200(8) d . . .
C30 C Uani 0.0669(2) 0.36095(17) 0.28566(11) 1.000 0.0201(9) d . . .
C31 C Uani -0.0604(2) 0.55220(17) 0.24695(11) 1.000 0.0222(9) d . . .
C32 C Uani -0.1194(3) 0.37350(18) 0.24077(12) 1.000 0.0284(10) d . . .
C33 C Uani 0.0868(3) 0.26994(17) 0.29137(12) 1.000 0.0268(10) d . . .
C34 C Uani 0.2404(2) 0.40272(19) 0.32910(11) 1.000 0.0246(9) d . . .
C35 C Uani 0.5104(3) 0.5611(2) 0.24122(12) 1.000 0.0313(10) d . . .
C36 C Uani 0.5002(3) 0.4826(2) 0.27488(14) 1.000 0.0392(11) d . . .
C37 C Uani 0.5615(3) 0.6286(2) 0.27529(14) 1.000 0.0392(11) d . . .
C38 C Uani 0.5900(3) 0.5414(2) 0.19808(15) 1.000 0.0447(12) d . . .
C39 C Uani 0.3650(3) 0.7089(2) 0.19895(12) 1.000 0.0309(10) d . . .
C40 C Uani 0.3671(3) 0.76315(19) 0.24749(13) 1.000 0.0352(10) d . . .
C41 C Uani 0.4606(3) 0.7347(2) 0.16517(15) 1.000 0.0437(12) d . . .
C42 C Uani 0.2586(3) 0.7306(2) 0.17084(13) 1.000 0.0373(11) d . . .
C43 C Uani 0.3151(3) 0.5217(2) 0.16550(12) 1.000 0.0355(11) d . . .
C44 C Uani 0.3648(3) 0.5414(3) 0.11310(13) 1.000 0.0485(13) d . . .
C45 C Uani 0.1904(3) 0.5309(3) 0.16062(13) 1.000 0.0447(13) d . . .
C46 C Uani 0.3375(3) 0.4294(2) 0.17797(15) 1.000 0.0460(14) d . . .
C47 C Uani 0.7161(3) 0.3381(2) 0.56583(13) 1.000 0.0347(11) d . . .
C48 C Uani 0.6745(3) 0.3380(2) 0.51724(13) 1.000 0.0362(11) d . . .
C49 C Uani 0.7031(3) 0.2770(2) 0.48273(14) 1.000 0.0427(11) d . . .
C50 C Uani 0.7736(3) 0.2155(3) 0.49649(16) 1.000 0.0510(14) d . . .
C51 C Uani 0.8163(3) 0.2148(3) 0.54476(17) 1.000 0.0523(14) d . . .
C52 C Uani 0.7884(3) 0.2756(2) 0.57901(14) 1.000 0.0420(12) d . . .
C53 C Uani 0.6833(4) 0.4045(2) 0.60365(15) 1.000 0.0583(14) d . . .
H2 H Uiso 0.05956 0.59975 0.51026 1.000 0.0280 c RU . .
H3 H Uiso 0.24717 0.64580 0.52444 1.000 0.0280 c RU . .
H6 H Uiso -0.20074 0.65419 0.34773 1.000 0.0310 c RU . .
H7 H Uiso -0.26538 0.51951 0.35273 1.000 0.0350 c RU . .
H8 H Uiso -0.17000 0.41809 0.39579 1.000 0.0310 c RU . .
H10 H Uiso 0.05960 0.72337 0.38033 1.000 0.0280 c RU . .
H11A H Uiso -0.01481 0.82233 0.43738 1.000 0.0560 c RU . .
H11B H Uiso -0.00068 0.73379 0.46414 1.000 0.0560 c RU . .
H11C H Uiso -0.11787 0.76359 0.44570 1.000 0.0560 c RU . .
H12A H Uiso -0.03879 0.83316 0.34574 1.000 0.0510 c RU . .
H12B H Uiso -0.14958 0.78242 0.35149 1.000 0.0510 c RU . .
H12C H Uiso -0.05933 0.75190 0.31218 1.000 0.0510 c RU . .
H13 H Uiso 0.09865 0.43895 0.44571 1.000 0.0300 c RU . .
H14A H Uiso 0.02415 0.34383 0.38285 1.000 0.0470 c RU . .
H14B H Uiso -0.06198 0.31600 0.42484 1.000 0.0470 c RU . .
H14C H Uiso 0.06453 0.30044 0.43400 1.000 0.0470 c RU . .
H15A H Uiso -0.01452 0.47013 0.51588 1.000 0.0510 c RU . .
H15B H Uiso 0.01995 0.37431 0.51722 1.000 0.0510 c RU . .
H15C H Uiso -0.09851 0.40010 0.49831 1.000 0.0510 c RU . .
H18 H Uiso 0.62592 0.61538 0.42374 1.000 0.0330 c RU . .
H19 H Uiso 0.64024 0.75618 0.40444 1.000 0.0360 c RU . .
H20 H Uiso 0.48933 0.84120 0.40640 1.000 0.0320 c RU . .
H22 H Uiso 0.37709 0.50474 0.43363 1.000 0.0310 c RU . .
H23A H Uiso 0.43938 0.44741 0.51055 1.000 0.0540 c RU . .
H23B H Uiso 0.39381 0.53914 0.52017 1.000 0.0540 c RU . .
H23C H Uiso 0.52167 0.52331 0.51777 1.000 0.0540 c RU . .
H24A H Uiso 0.53426 0.47969 0.38389 1.000 0.0490 c RU . .
H24B H Uiso 0.51851 0.40964 0.42625 1.000 0.0490 c RU . .
H24C H Uiso 0.60669 0.48137 0.43412 1.000 0.0490 c RU . .
H25 H Uiso 0.22043 0.77566 0.44334 1.000 0.0340 c RU . .
H26A H Uiso 0.35555 0.91947 0.45068 1.000 0.0660 c RU . .
H26B H Uiso 0.32459 0.86220 0.49805 1.000 0.0660 c RU . .
H26C H Uiso 0.23234 0.91347 0.46914 1.000 0.0660 c RU . .
H27A H Uiso 0.30653 0.87198 0.36213 1.000 0.0580 c RU . .
H27B H Uiso 0.18307 0.87473 0.38050 1.000 0.0580 c RU . .
H27C H Uiso 0.23093 0.79195 0.35550 1.000 0.0580 c RU . .
H31A H Uiso -0.06126 0.54720 0.20997 1.000 0.0330 c RU . .
H31B H Uiso -0.03090 0.60654 0.25647 1.000 0.0330 c RU . .
H31C H Uiso -0.13432 0.54689 0.26002 1.000 0.0330 c RU . .
H32A H Uiso -0.12577 0.39702 0.20668 1.000 0.0430 c RU . .
H32B H Uiso -0.18095 0.39160 0.26140 1.000 0.0430 c RU . .
H32C H Uiso -0.11889 0.31271 0.23863 1.000 0.0430 c RU . .
H33A H Uiso 0.02522 0.23900 0.27745 1.000 0.0400 c RU . .
H33B H Uiso 0.09519 0.25642 0.32733 1.000 0.0400 c RU . .
H33C H Uiso 0.15288 0.25464 0.27309 1.000 0.0400 c RU . .
H34A H Uiso 0.28766 0.36966 0.30714 1.000 0.0370 c RU . .
H34B H Uiso 0.22440 0.37135 0.36001 1.000 0.0370 c RU . .
H34C H Uiso 0.27681 0.45481 0.33801 1.000 0.0370 c RU . .
H36A H Uiso 0.46975 0.43694 0.25486 1.000 0.0590 c RU . .
H36B H Uiso 0.45232 0.49452 0.30358 1.000 0.0590 c RU . .
H36C H Uiso 0.57188 0.46670 0.28746 1.000 0.0590 c RU . .
H37A H Uiso 0.57258 0.67942 0.25553 1.000 0.0590 c RU . .
H37B H Uiso 0.63137 0.60883 0.28817 1.000 0.0590 c RU . .
H37C H Uiso 0.51306 0.64032 0.30379 1.000 0.0590 c RU . .
H38A H Uiso 0.56187 0.49500 0.17796 1.000 0.0670 c RU . .
H38B H Uiso 0.66048 0.52622 0.21238 1.000 0.0670 c RU . .
H38C H Uiso 0.59821 0.59040 0.17640 1.000 0.0670 c RU . .
H40A H Uiso 0.36174 0.82192 0.23812 1.000 0.0530 c RU . .
H40B H Uiso 0.43504 0.75361 0.26576 1.000 0.0530 c RU . .
H40C H Uiso 0.30583 0.74818 0.26924 1.000 0.0530 c RU . .
H41A H Uiso 0.46005 0.70145 0.13409 1.000 0.0660 c RU . .
H41B H Uiso 0.52872 0.72541 0.18336 1.000 0.0660 c RU . .
H41C H Uiso 0.45402 0.79370 0.15652 1.000 0.0660 c RU . .
H42A H Uiso 0.25657 0.70116 0.13836 1.000 0.0560 c RU . .
H42B H Uiso 0.25548 0.79059 0.16483 1.000 0.0560 c RU . .
H42C H Uiso 0.19656 0.71363 0.19152 1.000 0.0560 c RU . .
H44A H Uiso 0.33397 0.50387 0.08767 1.000 0.0730 c RU . .
H44B H Uiso 0.44346 0.53370 0.11452 1.000 0.0730 c RU . .
H44C H Uiso 0.34841 0.59902 0.10391 1.000 0.0730 c RU . .
H45A H Uiso 0.17233 0.58868 0.15256 1.000 0.0670 c RU . .
H45B H Uiso 0.15599 0.51523 0.19267 1.000 0.0670 c RU . .
H45C H Uiso 0.16401 0.49450 0.13354 1.000 0.0670 c RU . .
H46A H Uiso 0.30418 0.39407 0.15208 1.000 0.0690 c RU . .
H46B H Uiso 0.30674 0.41593 0.21117 1.000 0.0690 c RU . .
H46C H Uiso 0.41587 0.41968 0.17856 1.000 0.0690 c RU . .
H48 H Uiso 0.62546 0.38050 0.50735 1.000 0.0430 c RU . .
H49 H Uiso 0.67371 0.27783 0.44949 1.000 0.0510 c RU . .
H50 H Uiso 0.79307 0.17350 0.47293 1.000 0.0610 c RU . .
H51 H Uiso 0.86527 0.17208 0.55441 1.000 0.0630 c RU . .
H52 H Uiso 0.81886 0.27478 0.61203 1.000 0.0510 c RU . .
H53A H Uiso 0.72412 0.45553 0.59692 1.000 0.0880 c RU . .
H53B H Uiso 0.69893 0.38512 0.63805 1.000 0.0880 c RU . .
H53C H Uiso 0.60557 0.41572 0.60038 1.000 0.0880 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O1 1.554(2) . . yes
Si1 O2 1.653(2) . . yes
Si1 N1 1.684(2) . . yes
Si1 C28 1.935(3) . . yes
Si2 O2 1.626(2) . . yes
Si2 C35 1.929(4) . . yes
Si2 C39 1.925(3) . . yes
Si2 C43 1.933(3) . . yes
N1 C1 1.271(3) . . yes
N2 C1 1.397(3) . . yes
N2 C2 1.395(3) . . yes
N2 C4 1.436(3) . . yes
N3 C1 1.399(3) . . yes
N3 C3 1.387(4) . . yes
N3 C16 1.438(3) . . yes
N4 C28 1.347(3) . . yes
N4 C29 1.389(3) . . yes
N4 C31 1.459(3) . . yes
N5 C28 1.356(3) . . yes
N5 C30 1.393(3) . . yes
N5 C34 1.461(3) . . yes
C2 C3 1.342(4) . . no
C4 C5 1.408(4) . . no
C4 C9 1.400(4) . . no
C5 C6 1.390(4) . . no
C5 C10 1.523(4) . . no
C6 C7 1.378(5) . . no
C7 C8 1.375(4) . . no
C8 C9 1.398(4) . . no
C9 C13 1.522(4) . . no
C10 C11 1.531(4) . . no
C10 C12 1.520(5) . . no
C13 C14 1.524(4) . . no
C13 C15 1.535(4) . . no
C16 C17 1.392(4) . . no
C16 C21 1.395(4) . . no
C17 C18 1.397(4) . . no
C17 C22 1.515(4) . . no
C18 C19 1.387(5) . . no
C19 C20 1.373(5) . . no
C20 C21 1.398(5) . . no
C21 C25 1.523(5) . . no
C22 C23 1.538(5) . . no
C22 C24 1.530(5) . . no
C25 C26 1.533(5) . . no
C25 C27 1.521(5) . . no
C29 C30 1.352(4) . . no
C29 C32 1.489(4) . . no
C30 C33 1.493(4) . . no
C35 C36 1.550(5) . . no
C35 C37 1.545(5) . . no
C35 C38 1.538(5) . . no
C39 C40 1.551(5) . . no
C39 C41 1.537(5) . . no
C39 C42 1.549(5) . . no
C43 C44 1.547(5) . . no
C43 C45 1.552(5) . . no
C43 C46 1.547(5) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . no
C10 H10 1.0000 . . no
C11 H11A 0.9800 . . no
C11 H11B 0.9800 . . no
C11 H11C 0.9800 . . no
C12 H12A 0.9800 . . no
C12 H12B 0.9800 . . no
C12 H12C 0.9800 . . no
C13 H13 1.0000 . . no
C14 H14A 0.9800 . . no
C14 H14B 0.9800 . . no
C14 H14C 0.9800 . . no
C15 H15A 0.9800 . . no
C15 H15B 0.9800 . . no
C15 H15C 0.9800 . . no
C18 H18 0.9500 . . no
C19 H19 0.9500 . . no
C20 H20 0.9500 . . no
C22 H22 1.0000 . . no
C23 H23A 0.9800 . . no
C23 H23B 0.9800 . . no
C23 H23C 0.9800 . . no
C24 H24A 0.9800 . . no
C24 H24B 0.9800 . . no
C24 H24C 0.9800 . . no
C25 H25 1.0000 . . no
C26 H26A 0.9800 . . no
C26 H26B 0.9800 . . no
C26 H26C 0.9800 . . no
C27 H27A 0.9800 . . no
C27 H27B 0.9800 . . no
C27 H27C 0.9800 . . no
C31 H31A 0.9800 . . no
C31 H31B 0.9800 . . no
C31 H31C 0.9800 . . no
C32 H32A 0.9800 . . no
C32 H32B 0.9800 . . no
C32 H32C 0.9800 . . no
C33 H33A 0.9800 . . no
C33 H33B 0.9800 . . no
C33 H33C 0.9800 . . no
C34 H34A 0.9800 . . no
C34 H34B 0.9800 . . no
C34 H34C 0.9800 . . no
C36 H36A 0.9800 . . no
C36 H36B 0.9800 . . no
C36 H36C 0.9800 . . no
C37 H37A 0.9800 . . no
C37 H37B 0.9800 . . no
C37 H37C 0.9800 . . no
C38 H38A 0.9800 . . no
C38 H38B 0.9800 . . no
C38 H38C 0.9800 . . no
C40 H40A 0.9800 . . no
C40 H40B 0.9800 . . no
C40 H40C 0.9800 . . no
C41 H41A 0.9800 . . no
C41 H41B 0.9800 . . no
C41 H41C 0.9800 . . no
C42 H42A 0.9800 . . no
C42 H42B 0.9800 . . no
C42 H42C 0.9800 . . no
C44 H44A 0.9800 . . no
C44 H44B 0.9800 . . no
C44 H44C 0.9800 . . no
C45 H45A 0.9800 . . no
C45 H45B 0.9800 . . no
C45 H45C 0.9800 . . no
C46 H46A 0.9800 . . no
C46 H46B 0.9800 . . no
C46 H46C 0.9800 . . no
C47 C48 1.382(5) . . no
C47 C52 1.389(5) . . no
C47 C53 1.518(5) . . no
C48 C49 1.386(5) . . no
C49 C50 1.367(6) . . no
C50 C51 1.380(6) . . no
C51 C52 1.377(6) . . no
C48 H48 0.9500 . . no
C49 H49 0.9500 . . no
C50 H50 0.9500 . . no
C51 H51 0.9500 . . no
C52 H52 0.9500 . . no
C53 H53A 0.9800 . . no
C53 H53B 0.9800 . . no
C53 H53C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Si1 O2 115.50(10) . . . yes
O1 Si1 N1 120.13(11) . . . yes
O1 Si1 C28 109.47(11) . . . yes
O2 Si1 N1 104.24(11) . . . yes
O2 Si1 C28 98.50(10) . . . yes
N1 Si1 C28 106.56(12) . . . yes
O2 Si2 C35 105.05(12) . . . yes
O2 Si2 C39 109.44(13) . . . yes
O2 Si2 C43 106.88(13) . . . yes
C35 Si2 C39 111.32(15) . . . yes
C35 Si2 C43 111.73(15) . . . yes
C39 Si2 C43 112.07(14) . . . yes
Si1 O2 Si2 151.55(13) . . . yes
Si1 N1 C1 146.1(2) . . . yes
C1 N2 C2 110.4(2) . . . yes
C1 N2 C4 126.1(2) . . . yes
C2 N2 C4 123.2(2) . . . yes
C1 N3 C3 110.9(2) . . . yes
C1 N3 C16 122.1(2) . . . yes
C3 N3 C16 125.8(2) . . . yes
C28 N4 C29 111.1(2) . . . yes
C28 N4 C31 125.2(2) . . . yes
C29 N4 C31 123.6(2) . . . yes
C28 N5 C30 111.0(2) . . . yes
C28 N5 C34 124.8(2) . . . yes
C30 N5 C34 124.2(2) . . . yes
N1 C1 N2 132.8(2) . . . yes
N1 C1 N3 124.1(2) . . . yes
N2 C1 N3 103.1(2) . . . yes
N2 C2 C3 107.9(2) . . . yes
N3 C3 C2 107.6(2) . . . yes
N2 C4 C5 118.5(2) . . . yes
N2 C4 C9 118.7(2) . . . yes
C5 C4 C9 122.8(2) . . . no
C4 C5 C6 117.2(3) . . . no
C4 C5 C10 121.2(2) . . . no
C6 C5 C10 121.6(3) . . . no
C5 C6 C7 121.0(3) . . . no
C6 C7 C8 121.0(3) . . . no
C7 C8 C9 120.9(3) . . . no
C4 C9 C8 117.2(3) . . . no
C4 C9 C13 122.5(2) . . . no
C8 C9 C13 120.2(3) . . . no
C5 C10 C11 110.3(2) . . . no
C5 C10 C12 113.5(3) . . . no
C11 C10 C12 109.3(3) . . . no
C9 C13 C14 112.2(3) . . . no
C9 C13 C15 111.0(3) . . . no
C14 C13 C15 108.5(3) . . . no
N3 C16 C17 118.6(2) . . . yes
N3 C16 C21 118.5(3) . . . yes
C17 C16 C21 122.9(3) . . . no
C16 C17 C18 117.5(3) . . . no
C16 C17 C22 120.6(2) . . . no
C18 C17 C22 121.9(3) . . . no
C17 C18 C19 120.6(3) . . . no
C18 C19 C20 120.7(3) . . . no
C19 C20 C21 120.8(3) . . . no
C16 C21 C20 117.4(3) . . . no
C16 C21 C25 122.2(3) . . . no
C20 C21 C25 120.4(3) . . . no
C17 C22 C23 110.9(3) . . . no
C17 C22 C24 113.1(3) . . . no
C23 C22 C24 110.1(3) . . . no
C21 C25 C26 112.3(3) . . . no
C21 C25 C27 112.0(3) . . . no
C26 C25 C27 110.3(3) . . . no
Si1 C28 N4 127.67(19) . . . yes
Si1 C28 N5 127.14(19) . . . yes
N4 C28 N5 104.9(2) . . . yes
N4 C29 C30 106.8(2) . . . yes
N4 C29 C32 121.2(2) . . . yes
C30 C29 C32 131.9(3) . . . no
N5 C30 C29 106.2(2) . . . yes
N5 C30 C33 123.0(2) . . . yes
C29 C30 C33 130.8(3) . . . no
Si2 C35 C36 109.0(2) . . . yes
Si2 C35 C37 111.2(2) . . . yes
Si2 C35 C38 114.1(2) . . . yes
C36 C35 C37 105.8(3) . . . no
C36 C35 C38 108.0(3) . . . no
C37 C35 C38 108.4(3) . . . no
Si2 C39 C40 108.6(2) . . . yes
Si2 C39 C41 113.7(2) . . . yes
Si2 C39 C42 111.3(2) . . . yes
C40 C39 C41 108.4(3) . . . no
C40 C39 C42 106.5(3) . . . no
C41 C39 C42 108.2(3) . . . no
Si2 C43 C44 113.1(3) . . . yes
Si2 C43 C45 109.8(2) . . . yes
Si2 C43 C46 111.2(2) . . . yes
C44 C43 C45 107.4(3) . . . no
C44 C43 C46 108.5(3) . . . no
C45 C43 C46 106.7(3) . . . no
N2 C2 H2 126.00 . . . no
C3 C2 H2 126.00 . . . no
N3 C3 H3 126.00 . . . no
C2 C3 H3 126.00 . . . no
C5 C6 H6 119.00 . . . no
C7 C6 H6 120.00 . . . no
C6 C7 H7 119.00 . . . no
C8 C7 H7 120.00 . . . no
C7 C8 H8 120.00 . . . no
C9 C8 H8 120.00 . . . no
C5 C10 H10 108.00 . . . no
C11 C10 H10 108.00 . . . no
C12 C10 H10 108.00 . . . no
C10 C11 H11A 110.00 . . . no
C10 C11 H11B 109.00 . . . no
C10 C11 H11C 109.00 . . . no
H11A C11 H11B 110.00 . . . no
H11A C11 H11C 110.00 . . . no
H11B C11 H11C 109.00 . . . no
C10 C12 H12A 109.00 . . . no
C10 C12 H12B 109.00 . . . no
C10 C12 H12C 109.00 . . . no
H12A C12 H12B 109.00 . . . no
H12A C12 H12C 109.00 . . . no
H12B C12 H12C 110.00 . . . no
C9 C13 H13 108.00 . . . no
C14 C13 H13 108.00 . . . no
C15 C13 H13 108.00 . . . no
C13 C14 H14A 109.00 . . . no
C13 C14 H14B 109.00 . . . no
C13 C14 H14C 109.00 . . . no
H14A C14 H14B 109.00 . . . no
H14A C14 H14C 109.00 . . . no
H14B C14 H14C 109.00 . . . no
C13 C15 H15A 109.00 . . . no
C13 C15 H15B 109.00 . . . no
C13 C15 H15C 109.00 . . . no
H15A C15 H15B 109.00 . . . no
H15A C15 H15C 109.00 . . . no
H15B C15 H15C 109.00 . . . no
C17 C18 H18 120.00 . . . no
C19 C18 H18 120.00 . . . no
C18 C19 H19 120.00 . . . no
C20 C19 H19 120.00 . . . no
C19 C20 H20 120.00 . . . no
C21 C20 H20 120.00 . . . no
C17 C22 H22 107.00 . . . no
C23 C22 H22 108.00 . . . no
C24 C22 H22 108.00 . . . no
C22 C23 H23A 109.00 . . . no
C22 C23 H23B 109.00 . . . no
C22 C23 H23C 109.00 . . . no
H23A C23 H23B 109.00 . . . no
H23A C23 H23C 110.00 . . . no
H23B C23 H23C 109.00 . . . no
C22 C24 H24A 109.00 . . . no
C22 C24 H24B 110.00 . . . no
C22 C24 H24C 109.00 . . . no
H24A C24 H24B 109.00 . . . no
H24A C24 H24C 109.00 . . . no
H24B C24 H24C 109.00 . . . no
C21 C25 H25 107.00 . . . no
C26 C25 H25 107.00 . . . no
C27 C25 H25 107.00 . . . no
C25 C26 H26A 109.00 . . . no
C25 C26 H26B 109.00 . . . no
C25 C26 H26C 110.00 . . . no
H26A C26 H26B 109.00 . . . no
H26A C26 H26C 110.00 . . . no
H26B C26 H26C 110.00 . . . no
C25 C27 H27A 109.00 . . . no
C25 C27 H27B 109.00 . . . no
C25 C27 H27C 110.00 . . . no
H27A C27 H27B 109.00 . . . no
H27A C27 H27C 109.00 . . . no
H27B C27 H27C 110.00 . . . no
N4 C31 H31A 109.00 . . . no
N4 C31 H31B 109.00 . . . no
N4 C31 H31C 109.00 . . . no
H31A C31 H31B 109.00 . . . no
H31A C31 H31C 110.00 . . . no
H31B C31 H31C 109.00 . . . no
C29 C32 H32A 109.00 . . . no
C29 C32 H32B 109.00 . . . no
C29 C32 H32C 109.00 . . . no
H32A C32 H32B 110.00 . . . no
H32A C32 H32C 109.00 . . . no
H32B C32 H32C 110.00 . . . no
C30 C33 H33A 109.00 . . . no
C30 C33 H33B 109.00 . . . no
C30 C33 H33C 110.00 . . . no
H33A C33 H33B 109.00 . . . no
H33A C33 H33C 109.00 . . . no
H33B C33 H33C 110.00 . . . no
N5 C34 H34A 109.00 . . . no
N5 C34 H34B 109.00 . . . no
N5 C34 H34C 109.00 . . . no
H34A C34 H34B 109.00 . . . no
H34A C34 H34C 109.00 . . . no
H34B C34 H34C 109.00 . . . no
C35 C36 H36A 109.00 . . . no
C35 C36 H36B 109.00 . . . no
C35 C36 H36C 110.00 . . . no
H36A C36 H36B 109.00 . . . no
H36A C36 H36C 109.00 . . . no
H36B C36 H36C 109.00 . . . no
C35 C37 H37A 109.00 . . . no
C35 C37 H37B 109.00 . . . no
C35 C37 H37C 109.00 . . . no
H37A C37 H37B 109.00 . . . no
H37A C37 H37C 109.00 . . . no
H37B C37 H37C 109.00 . . . no
C35 C38 H38A 109.00 . . . no
C35 C38 H38B 109.00 . . . no
C35 C38 H38C 109.00 . . . no
H38A C38 H38B 109.00 . . . no
H38A C38 H38C 109.00 . . . no
H38B C38 H38C 110.00 . . . no
C39 C40 H40A 109.00 . . . no
C39 C40 H40B 109.00 . . . no
C39 C40 H40C 109.00 . . . no
H40A C40 H40B 109.00 . . . no
H40A C40 H40C 109.00 . . . no
H40B C40 H40C 109.00 . . . no
C39 C41 H41A 109.00 . . . no
C39 C41 H41B 109.00 . . . no
C39 C41 H41C 109.00 . . . no
H41A C41 H41B 109.00 . . . no
H41A C41 H41C 109.00 . . . no
H41B C41 H41C 109.00 . . . no
C39 C42 H42A 109.00 . . . no
C39 C42 H42B 109.00 . . . no
C39 C42 H42C 109.00 . . . no
H42A C42 H42B 109.00 . . . no
H42A C42 H42C 109.00 . . . no
H42B C42 H42C 110.00 . . . no
C43 C44 H44A 109.00 . . . no
C43 C44 H44B 109.00 . . . no
C43 C44 H44C 109.00 . . . no
H44A C44 H44B 109.00 . . . no
H44A C44 H44C 109.00 . . . no
H44B C44 H44C 110.00 . . . no
C43 C45 H45A 110.00 . . . no
C43 C45 H45B 109.00 . . . no
C43 C45 H45C 109.00 . . . no
H45A C45 H45B 109.00 . . . no
H45A C45 H45C 109.00 . . . no
H45B C45 H45C 109.00 . . . no
C43 C46 H46A 109.00 . . . no
C43 C46 H46B 110.00 . . . no
C43 C46 H46C 109.00 . . . no
H46A C46 H46B 109.00 . . . no
H46A C46 H46C 109.00 . . . no
H46B C46 H46C 109.00 . . . no
C48 C47 C52 118.1(3) . . . no
C48 C47 C53 120.8(3) . . . no
C52 C47 C53 121.1(3) . . . no
C47 C48 C49 121.1(3) . . . no
C48 C49 C50 120.0(4) . . . no
C49 C50 C51 119.7(4) . . . no
C50 C51 C52 120.4(4) . . . no
C47 C52 C51 120.7(4) . . . no
C47 C48 H48 119.00 . . . no
C49 C48 H48 119.00 . . . no
C48 C49 H49 120.00 . . . no
C50 C49 H49 120.00 . . . no
C49 C50 H50 120.00 . . . no
C51 C50 H50 120.00 . . . no
C50 C51 H51 120.00 . . . no
C52 C51 H51 120.00 . . . no
C47 C52 H52 120.00 . . . no
C51 C52 H52 120.00 . . . no
C47 C53 H53A 109.00 . . . no
C47 C53 H53B 109.00 . . . no
C47 C53 H53C 109.00 . . . no
H53A C53 H53B 109.00 . . . no
H53A C53 H53C 109.00 . . . no
H53B C53 H53C 109.00 . . . no

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
O1 Si1 O2 Si2 -3.7(3) . . . . no
N1 Si1 O2 Si2 -137.7(3) . . . . no
C28 Si1 O2 Si2 112.7(3) . . . . no
O1 Si1 N1 C1 55.6(4) . . . . no
O2 Si1 N1 C1 -173.1(4) . . . . no
C28 Si1 N1 C1 -69.5(4) . . . . no
O1 Si1 C28 N4 4.0(3) . . . . no
O1 Si1 C28 N5 176.6(2) . . . . no
O2 Si1 C28 N4 -117.0(2) . . . . no
O2 Si1 C28 N5 55.6(2) . . . . no
N1 Si1 C28 N4 135.3(2) . . . . no
N1 Si1 C28 N5 -52.1(3) . . . . no
C35 Si2 O2 Si1 153.1(3) . . . . no
C39 Si2 O2 Si1 33.5(3) . . . . no
C43 Si2 O2 Si1 -88.1(3) . . . . no
O2 Si2 C35 C36 40.1(2) . . . . no
O2 Si2 C35 C37 -76.2(2) . . . . no
O2 Si2 C35 C38 160.9(2) . . . . no
C39 Si2 C35 C36 158.4(2) . . . . no
C39 Si2 C35 C37 42.2(3) . . . . no
C39 Si2 C35 C38 -80.8(3) . . . . no
C43 Si2 C35 C36 -75.4(2) . . . . no
C43 Si2 C35 C37 168.3(2) . . . . no
C43 Si2 C35 C38 45.4(3) . . . . no
O2 Si2 C39 C40 41.1(3) . . . . no
O2 Si2 C39 C41 161.8(2) . . . . no
O2 Si2 C39 C42 -75.8(2) . . . . no
C35 Si2 C39 C40 -74.6(3) . . . . no
C35 Si2 C39 C41 46.1(3) . . . . no
C35 Si2 C39 C42 168.5(2) . . . . no
C43 Si2 C39 C40 159.5(2) . . . . no
C43 Si2 C39 C41 -79.9(3) . . . . no
C43 Si2 C39 C42 42.6(3) . . . . no
O2 Si2 C43 C44 167.3(2) . . . . no
O2 Si2 C43 C45 47.3(3) . . . . no
O2 Si2 C43 C46 -70.5(3) . . . . no
C35 Si2 C43 C44 -78.3(3) . . . . no
C35 Si2 C43 C45 161.7(2) . . . . no
C35 Si2 C43 C46 43.9(3) . . . . no
C39 Si2 C43 C44 47.4(3) . . . . no
C39 Si2 C43 C45 -72.6(3) . . . . no
C39 Si2 C43 C46 169.6(2) . . . . no
Si1 N1 C1 N2 23.3(6) . . . . no
Si1 N1 C1 N3 -159.5(3) . . . . no
C2 N2 C1 N1 178.8(3) . . . . no
C4 N2 C1 N1 -7.2(5) . . . . no
C2 N2 C1 N3 1.2(3) . . . . no
C4 N2 C1 N3 175.2(2) . . . . no
C2 N2 C4 C5 99.6(3) . . . . no
C1 N2 C2 C3 -0.3(3) . . . . no
C1 N2 C4 C5 -73.8(3) . . . . no
C2 N2 C4 C9 -77.6(3) . . . . no
C4 N2 C2 C3 -174.6(2) . . . . no
C1 N2 C4 C9 109.0(3) . . . . no
C16 N3 C1 N1 12.1(4) . . . . no
C3 N3 C1 N1 -179.5(3) . . . . no
C1 N3 C3 C2 1.5(3) . . . . no
C1 N3 C16 C21 83.3(3) . . . . no
C16 N3 C1 N2 -170.0(2) . . . . no
C16 N3 C3 C2 169.3(3) . . . . no
C3 N3 C1 N2 -1.6(3) . . . . no
C1 N3 C16 C17 -95.3(3) . . . . no
C3 N3 C16 C17 98.1(3) . . . . no
C3 N3 C16 C21 -83.3(3) . . . . no
C29 N4 C28 Si1 173.60(19) . . . . no
C29 N4 C28 N5 -0.3(3) . . . . no
C31 N4 C28 N5 -176.5(2) . . . . no
C31 N4 C29 C32 -4.5(4) . . . . no
C31 N4 C28 Si1 -2.6(4) . . . . no
C31 N4 C29 C30 176.1(2) . . . . no
C28 N4 C29 C30 -0.2(3) . . . . no
C28 N4 C29 C32 179.2(2) . . . . no
C30 N5 C28 Si1 -173.3(2) . . . . no
C28 N5 C30 C29 -0.8(3) . . . . no
C34 N5 C28 Si1 7.6(4) . . . . no
C34 N5 C30 C29 178.3(2) . . . . no
C28 N5 C30 C33 178.5(3) . . . . no
C34 N5 C30 C33 -2.4(4) . . . . no
C30 N5 C28 N4 0.7(3) . . . . no
C34 N5 C28 N4 -178.5(2) . . . . no
N2 C2 C3 N3 -0.7(3) . . . . no
C5 C4 C9 C8 2.1(4) . . . . no
C5 C4 C9 C13 -175.8(3) . . . . no
N2 C4 C5 C6 -179.9(2) . . . . no
N2 C4 C9 C13 1.2(4) . . . . no
C9 C4 C5 C10 174.3(3) . . . . no
N2 C4 C9 C8 179.2(2) . . . . no
C9 C4 C5 C6 -2.8(4) . . . . no
N2 C4 C5 C10 -2.8(4) . . . . no
C10 C5 C6 C7 -175.8(3) . . . . no
C6 C5 C10 C12 -22.2(4) . . . . no
C4 C5 C10 C12 160.9(3) . . . . no
C4 C5 C6 C7 1.3(4) . . . . no
C6 C5 C10 C11 100.9(3) . . . . no
C4 C5 C10 C11 -76.1(4) . . . . no
C5 C6 C7 C8 0.9(5) . . . . no
C6 C7 C8 C9 -1.6(5) . . . . no
C7 C8 C9 C13 178.1(3) . . . . no
C7 C8 C9 C4 0.1(4) . . . . no
C8 C9 C13 C15 -82.4(3) . . . . no
C4 C9 C13 C15 95.5(3) . . . . no
C8 C9 C13 C14 39.2(4) . . . . no
C4 C9 C13 C14 -143.0(3) . . . . no
N3 C16 C21 C25 3.3(4) . . . . no
C21 C16 C17 C22 179.1(3) . . . . no
N3 C16 C21 C20 -176.7(2) . . . . no
C17 C16 C21 C20 1.8(4) . . . . no
N3 C16 C17 C18 178.4(3) . . . . no
N3 C16 C17 C22 -2.3(4) . . . . no
C21 C16 C17 C18 -0.1(4) . . . . no
C17 C16 C21 C25 -178.1(3) . . . . no
C18 C17 C22 C23 95.6(4) . . . . no
C18 C17 C22 C24 -28.7(4) . . . . no
C22 C17 C18 C19 179.1(3) . . . . no
C16 C17 C22 C23 -83.7(4) . . . . no
C16 C17 C22 C24 152.1(3) . . . . no
C16 C17 C18 C19 -1.6(4) . . . . no
C17 C18 C19 C20 1.6(5) . . . . no
C18 C19 C20 C21 0.2(5) . . . . no
C19 C20 C21 C25 178.2(3) . . . . no
C19 C20 C21 C16 -1.8(4) . . . . no
C20 C21 C25 C27 70.3(4) . . . . no
C20 C21 C25 C26 -54.4(4) . . . . no
C16 C21 C25 C27 -109.7(3) . . . . no
C16 C21 C25 C26 125.6(3) . . . . no
N4 C29 C30 C33 -178.6(3) . . . . no
C32 C29 C30 N5 -178.7(3) . . . . no
C32 C29 C30 C33 2.1(5) . . . . no
N4 C29 C30 N5 0.6(3) . . . . no
C52 C47 C48 C49 0.6(5) . . . . no
C53 C47 C48 C49 -179.2(3) . . . . no
C48 C47 C52 C51 -0.9(5) . . . . no
C53 C47 C52 C51 178.9(4) . . . . no
C47 C48 C49 C50 0.0(6) . . . . no
C48 C49 C50 C51 -0.3(6) . . . . no
C49 C50 C51 C52 -0.1(6) . . . . no
C50 C51 C52 C47 0.7(6) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C12 H12C O1 0.9800 2.5800 3.279(4) 129.00 . yes
C13 H13 N2 1.0000 2.4900 2.909(4) 105.00 . yes
C22 H22 N3 1.0000 2.4700 2.850(4) 102.00 . yes
C25 H25 N3 1.0000 2.3900 2.893(4) 110.00 . yes
C31 H31B O1 0.9800 2.1500 3.018(3) 146.00 . yes
C32 H32C O1 0.9800 2.2700 3.244(3) 171.00 4_545 yes
C33 H33A O1 0.9800 2.4800 3.436(4) 164.00 4_545 yes
C34 H34C N1 0.9800 2.5500 3.345(4) 138.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

####################################################################### 
# 
# 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_Compound_12a
_database_code_depnum_ccdc_archive 'CCDC 1983562'
loop_
_audit_author_name
_audit_author_address
'Philipp Frisch'
;TUM
Germany
;
_audit_update_record             
;
2020-02-12 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H63 B F15 N3 O Si2, C7 H8'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C64 H71 B F15 N3 O Si2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1250.23
_chemical_compound_source        'see text'

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'
B B 0.0013 0.0007 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 ' 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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_symmetry_Int_Tables_number      170

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x-y,x,5/6+z
3 -y,x-y,2/3+z
4 -x,-y,1/2+z
5 -x+y,-x,1/3+z
6 y,-x+y,1/6+z

_cell_length_a                   21.6490(15)
_cell_length_b                   21.6490(15)
_cell_length_c                   24.0739(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9771.3(18)
_cell_formula_units_Z            6
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9769
_cell_measurement_theta_min      2.3311
_cell_measurement_theta_max      25.4249
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear colorless'

_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.184
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             3912
_exptl_absorpt_coefficient_mu    0.139
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.7224
_exptl_absorpt_correction_T_max  0.7438

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             P. Frisch
scanspeed                           20 s per frame
dx                                  47 mm
2845 frames measured in 10 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'


_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            482120
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             12388
# number of observed reflections (> n sig(I))
_reflns_number_gt                12202
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;Refinement on F² for ALL reflections except those

 flagged by the user for potential systematic errors.

 Weighted R-factors wR and all goodnesses of fit S

 are based on F², conventional R-factors R are based

 on F, with F set to zero for negative F². The

 observed criterion of F² > 2sigma(F²) is used only

 for calculating -R-factor-obs etc. and is not

 relevant to the choice of reflections for refinement.

 R-factors based on F² are statistically about twice

 as large as those based on F, and R-factors based on

 ALL data will be even larger.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0513P)²+4.9609P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.045(18)

# Permitted for _chemical_absolute_configuration:
# Absolute configuration details
# rm   = Det. by chiral ref. mol. with known abs.conf
# ad   = Det. by anomalous dispersion
# rmad = Det. by 'rm' and 'ad'
# syn  = Det. with reference to synthesis
# unk  = Unknown/Arbitrary
_chemical_absolute_configuration ?

_refine_ls_number_reflns         12388
_refine_ls_number_parameters     911
_refine_ls_number_restraints     208
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0987
_refine_ls_wR_factor_gt          0.0983
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.045


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.134 1067 234 ' '
_platon_squeeze_details          
;
The unit cell contains 5 disordered molecules of toluene/hexane which were
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si Uani 0.52252(4) 0.53926(4) 0.53887(3) 1.000 0.0167(2) d . . .
Si2 Si Uani 0.64230(5) 0.60654(5) 0.63589(3) 1.000 0.0194(2) d . . .
F1 F Uani 0.56064(10) 0.45474(10) 0.53009(7) 1.000 0.0234(6) d . . .
F2 F Uani 0.55617(12) 0.33323(11) 0.50675(8) 1.000 0.0301(6) d . . .
F3 F Uani 0.52450(14) 0.27847(12) 0.40138(9) 1.000 0.0419(8) d . . .
F4 F Uani 0.49969(16) 0.35099(13) 0.32115(9) 1.000 0.0447(9) d . . .
F5 F Uani 0.50772(12) 0.47497(11) 0.34241(8) 1.000 0.0308(6) d . . .
F6 F Uani 0.67415(11) 0.54400(12) 0.40587(9) 1.000 0.0351(7) d . . .
F7 F Uani 0.79871(12) 0.65674(18) 0.38299(12) 1.000 0.0587(9) d . . .
F8 F Uani 0.82959(13) 0.78974(17) 0.41515(13) 1.000 0.0716(10) d . . .
F9 F Uani 0.72703(15) 0.80790(12) 0.46667(12) 1.000 0.0570(9) d . . .
F10 F Uani 0.59874(12) 0.69494(10) 0.48622(9) 1.000 0.0317(6) d . . .
F11 F Uani 0.39214(10) 0.49296(10) 0.46311(8) 1.000 0.0268(5) d . . .
F12 F Uani 0.30925(10) 0.51945(13) 0.39934(9) 1.000 0.0365(7) d . . .
F13 F Uani 0.36624(11) 0.61084(12) 0.31035(9) 1.000 0.0353(7) d . . .
F14 F Uani 0.50707(11) 0.67105(11) 0.28892(8) 1.000 0.0299(6) d . . .
F15 F Uani 0.59052(10) 0.64582(11) 0.35163(8) 1.000 0.0294(6) d . . .
O1 O Uani 0.58818(11) 0.58043(11) 0.58050(9) 1.000 0.0191(6) d . . .
N1 N Uani 0.44700(13) 0.48794(13) 0.56928(10) 1.000 0.0171(7) d . . .
N2 N Uani 0.33461(14) 0.47711(14) 0.59095(11) 1.000 0.0208(8) d . . .
N3 N Uani 0.33172(13) 0.38574(13) 0.54941(10) 1.000 0.0166(7) d . . .
C1 C Uani 0.37790(16) 0.45332(16) 0.56920(12) 1.000 0.0171(8) d . . .
C2 C Uani 0.26334(17) 0.42505(19) 0.58350(14) 1.000 0.0244(9) d . . .
C3 C Uani 0.26179(17) 0.36990(18) 0.55839(13) 1.000 0.0220(9) d . . .
C4 C Uani 0.35667(17) 0.53649(18) 0.62898(15) 1.000 0.0241(9) d . . .
C5 C Uani 0.38571(19) 0.6053(2) 0.60784(17) 1.000 0.0318(11) d . . .
C6 C Uani 0.4041(2) 0.6603(2) 0.6459(2) 1.000 0.0431(13) d . . .
C7 C Uani 0.3923(2) 0.6468(3) 0.7016(2) 1.000 0.0493(16) d . . .
C8 C Uani 0.3627(2) 0.5780(2) 0.72163(17) 1.000 0.0387(11) d . . .
C9 C Uani 0.34446(19) 0.5209(2) 0.68587(15) 1.000 0.0299(10) d . . .
C10 C Uani 0.3916(2) 0.61930(19) 0.54583(18) 1.000 0.0360(11) d . . .
C11 C Uani 0.4522(2) 0.6934(3) 0.5297(3) 1.000 0.0571(18) d . . .
C12 C Uani 0.3216(2) 0.6075(3) 0.52321(19) 1.000 0.0479(14) d . . .
C13 C Uani 0.3105(2) 0.4455(2) 0.70923(15) 1.000 0.0319(11) d . . .
C14 C Uani 0.2327(2) 0.4178(2) 0.72543(17) 1.000 0.0391(12) d . . .
C15 C Uani 0.3505(3) 0.4399(3) 0.76022(18) 1.000 0.0528(16) d . . .
C16 C Uani 0.34831(16) 0.33507(16) 0.52432(13) 1.000 0.0190(8) d . . .
C17 C Uani 0.32594(17) 0.31272(17) 0.46927(14) 1.000 0.0220(9) d . . .
C18 C Uani 0.33993(19) 0.26176(19) 0.44696(15) 1.000 0.0283(10) d . . .
C19 C Uani 0.3735(2) 0.23329(19) 0.47726(16) 1.000 0.0308(11) d . . .
C20 C Uani 0.39280(19) 0.25425(18) 0.53196(15) 1.000 0.0282(10) d . . .
C21 C Uani 0.37984(17) 0.30448(17) 0.55675(14) 1.000 0.0218(9) d . . .
C22 C Uani 0.28307(18) 0.33707(18) 0.43460(14) 1.000 0.0246(9) d . . .
C23 C Uani 0.3146(2) 0.3622(2) 0.37734(14) 1.000 0.0313(11) d . . .
C24 C Uani 0.2054(2) 0.2758(2) 0.42914(17) 1.000 0.0335(11) d . . .
C25 C Uani 0.3950(2) 0.32141(18) 0.61828(14) 1.000 0.0279(10) d . . .
C26 C Uani 0.4504(2) 0.3035(2) 0.64120(18) 1.000 0.0385(11) d . . .
C27 C Uani 0.3263(2) 0.2827(2) 0.65199(17) 1.000 0.0400(11) d . . .
C28 C Uani 0.7343(3) 0.6277(3) 0.6082(2) 0.717(5) 0.0358(19) d DUP A 1
C28B C Uani 0.7183(8) 0.5916(7) 0.6181(5) 0.283(5) 0.041(4) d DUP A 2
C29 C Uani 0.7699(3) 0.7003(4) 0.5780(3) 0.717(5) 0.0541(19) d DUP A 1
C29B C Uani 0.6923(8) 0.5113(7) 0.6265(6) 0.283(5) 0.040(4) d DUP A 2
C30 C Uani 0.7256(4) 0.5717(5) 0.5644(3) 0.717(5) 0.048(2) d DUP A 1
C30B C Uani 0.7425(9) 0.6114(10) 0.5571(5) 0.283(5) 0.041(5) d DUP A 2
C31 C Uani 0.7878(6) 0.6348(9) 0.6525(5) 0.717(5) 0.048(3) d DUP A 1
C31B C Uani 0.7816(15) 0.6298(15) 0.6572(11) 0.283(5) 0.030(5) d DUP A 2
C32 C Uani 0.6070(3) 0.5253(2) 0.68722(19) 0.717(5) 0.0269(14) d DUP A 1
C32B C Uani 0.5884(6) 0.5605(7) 0.6963(5) 0.283(5) 0.039(3) d DUP A 2
C33 C Uani 0.6204(3) 0.4657(3) 0.6659(2) 0.717(5) 0.0372(17) d DUP A 1
C33B C Uani 0.5355(7) 0.5856(9) 0.7127(6) 0.283(5) 0.044(4) d DUP A 2
C34 C Uani 0.6429(5) 0.5485(4) 0.7451(3) 0.717(5) 0.0332(19) d DUP A 1
C34B C Uani 0.6361(13) 0.5682(13) 0.7470(9) 0.283(5) 0.041(5) d DUP A 2
C35 C Uani 0.5264(3) 0.4908(4) 0.6964(3) 0.717(5) 0.0358(19) d DUP A 1
C35B C Uani 0.5447(11) 0.4810(8) 0.6826(8) 0.283(5) 0.046(5) d DUP A 2
C36 C Uani 0.6374(3) 0.6833(3) 0.6677(2) 0.717(5) 0.0373(18) d DUP A 1
C36B C Uani 0.6767(8) 0.7131(7) 0.6395(5) 0.283(5) 0.045(4) d DUP A 2
C37 C Uani 0.7010(10) 0.7293(10) 0.7077(5) 0.717(5) 0.055(3) d DUP A 1
C37B C Uani 0.704(2) 0.738(2) 0.6999(10) 0.283(5) 0.045(5) d DUP A 2
C38 C Uani 0.5679(4) 0.6585(3) 0.6983(3) 0.717(5) 0.0461(19) d DUP A 1
C38B C Uani 0.7354(8) 0.7553(8) 0.5983(6) 0.283(5) 0.047(4) d DUP A 2
C39 C Uani 0.6400(5) 0.7339(5) 0.6210(4) 0.717(5) 0.047(3) d DUP A 1
C39B C Uani 0.6142(12) 0.7270(17) 0.6299(10) 0.283(5) 0.049(5) d DUP A 2
C40 C Uani 0.53435(16) 0.47199(16) 0.43806(12) 1.000 0.0166(8) d . . .
C41 C Uani 0.54569(17) 0.43112(17) 0.47639(13) 1.000 0.0198(8) d . . .
C42 C Uani 0.54357(18) 0.36748(17) 0.46607(14) 1.000 0.0230(9) d . . .
C43 C Uani 0.5280(2) 0.34037(19) 0.41331(15) 1.000 0.0299(11) d . . .
C44 C Uani 0.5149(2) 0.3772(2) 0.37279(14) 1.000 0.0284(10) d . . .
C45 C Uani 0.51835(19) 0.44114(18) 0.38550(14) 1.000 0.0235(10) d . . .
C46 C Uani 0.62983(16) 0.61362(17) 0.44811(12) 1.000 0.0193(9) d . . .
C47 C Uani 0.68398(18) 0.6080(2) 0.42231(15) 1.000 0.0281(10) d . . .
C48 C Uani 0.75036(19) 0.6666(3) 0.41038(17) 1.000 0.0417(13) d . . .
C49 C Uani 0.7651(2) 0.7335(2) 0.42577(18) 1.000 0.0450(12) d . . .
C50 C Uani 0.7136(2) 0.7422(2) 0.45170(17) 1.000 0.0395(11) d . . .
C51 C Uani 0.64855(18) 0.68297(18) 0.46207(14) 1.000 0.0265(10) d . . .
C52 C Uani 0.49712(16) 0.57126(16) 0.41441(12) 1.000 0.0164(8) d . . .
C53 C Uani 0.42457(17) 0.54100(16) 0.42182(13) 1.000 0.0186(8) d . . .
C54 C Uani 0.37924(17) 0.55278(19) 0.38899(14) 1.000 0.0241(9) d . . .
C55 C Uani 0.40719(18) 0.59838(18) 0.34407(14) 1.000 0.0237(9) d . . .
C56 C Uani 0.47919(18) 0.62911(17) 0.33380(13) 1.000 0.0212(9) d . . .
C57 C Uani 0.52162(16) 0.61491(16) 0.36809(13) 1.000 0.0179(8) d . . .
B1 B Uani 0.54654(18) 0.55074(18) 0.45425(13) 1.000 0.0150(9) d . . .
C58 C Uani 0.0998(5) 0.1743(7) 0.5938(5) 1.000 0.122(4) d U . .
C59 C Uani 0.0312(7) 0.1326(7) 0.5736(6) 1.000 0.157(5) d U . .
C60 C Uani -0.0217(5) 0.1433(7) 0.5857(5) 1.000 0.131(4) d U . .
C61 C Uani -0.0099(4) 0.2005(5) 0.6131(3) 1.000 0.091(3) d U . .
C62 C Uani 0.0573(4) 0.2480(4) 0.6334(3) 1.000 0.090(3) d U . .
C63 C Uani 0.1110(4) 0.2296(6) 0.6237(4) 1.000 0.103(3) d U . .
C64 C Uani 0.1518(7) 0.1483(7) 0.5785(8) 1.000 0.190(7) d U . .
H2 H Uiso 0.22305 0.42854 0.59450 1.000 0.0290 c RU . .
H3 H Uiso 0.22007 0.32686 0.54822 1.000 0.0260 c RU . .
H6 H Uiso 0.42521 0.70808 0.63293 1.000 0.0520 c RU . .
H7 H Uiso 0.40461 0.68509 0.72667 1.000 0.0590 c RU . .
H8 H Uiso 0.35465 0.56952 0.76039 1.000 0.0460 c RU . .
H10 H Uiso 0.40149 0.58349 0.52789 1.000 0.0430 c RU . .
H11A H Uiso 0.45832 0.69611 0.48930 1.000 0.0850 c RU . .
H11B H Uiso 0.49652 0.70204 0.54755 1.000 0.0850 c RU . .
H11C H Uiso 0.44061 0.72960 0.54202 1.000 0.0850 c RU . .
H12A H Uiso 0.32526 0.61427 0.48285 1.000 0.0710 c RU . .
H12B H Uiso 0.31014 0.64168 0.54022 1.000 0.0710 c RU . .
H12C H Uiso 0.28382 0.55882 0.53186 1.000 0.0710 c RU . .
H13 H Uiso 0.31142 0.41366 0.67954 1.000 0.0380 c RU . .
H14A H Uiso 0.20673 0.42158 0.69350 1.000 0.0580 c RU . .
H14B H Uiso 0.23074 0.44633 0.75626 1.000 0.0580 c RU . .
H14C H Uiso 0.21092 0.36781 0.73692 1.000 0.0580 c RU . .
H15A H Uiso 0.32616 0.39066 0.77378 1.000 0.0790 c RU . .
H15B H Uiso 0.35122 0.47163 0.78960 1.000 0.0790 c RU . .
H15C H Uiso 0.39952 0.45399 0.74970 1.000 0.0790 c RU . .
H18 H Uiso 0.32592 0.24621 0.40983 1.000 0.0340 c RU . .
H19 H Uiso 0.38352 0.19936 0.46080 1.000 0.0370 c RU . .
H20 H Uiso 0.41532 0.23379 0.55284 1.000 0.0340 c RU . .
H22 H Uiso 0.28289 0.37767 0.45428 1.000 0.0300 c RU . .
H23A H Uiso 0.31469 0.32286 0.35726 1.000 0.0470 c RU . .
H23B H Uiso 0.36366 0.40192 0.38084 1.000 0.0470 c RU . .
H23C H Uiso 0.28597 0.37811 0.35685 1.000 0.0470 c RU . .
H24A H Uiso 0.17838 0.29149 0.40622 1.000 0.0500 c RU . .
H24B H Uiso 0.18369 0.26236 0.46610 1.000 0.0500 c RU . .
H24C H Uiso 0.20474 0.23462 0.41163 1.000 0.0500 c RU . .
H25 H Uiso 0.41450 0.37382 0.62311 1.000 0.0330 c RU . .
H26A H Uiso 0.43174 0.25201 0.63858 1.000 0.0580 c RU . .
H26B H Uiso 0.46047 0.31842 0.68015 1.000 0.0580 c RU . .
H26C H Uiso 0.49450 0.32876 0.61949 1.000 0.0580 c RU . .
H27A H Uiso 0.29271 0.29753 0.63928 1.000 0.0600 c RU . .
H27B H Uiso 0.33704 0.29457 0.69140 1.000 0.0600 c RU . .
H27C H Uiso 0.30511 0.23109 0.64696 1.000 0.0600 c RU . .
H29A H Uiso 0.73805 0.69954 0.54873 0.717(5) 0.0810 c RUP A 1
H29B H Uiso 0.81499 0.70929 0.56147 0.717(5) 0.0810 c RUP A 1
H29C H Uiso 0.77912 0.73816 0.60470 0.717(5) 0.0810 c RUP A 1
H29D H Uiso 0.65588 0.48332 0.59865 0.283(5) 0.0600 c RUP A 2
H29E H Uiso 0.67192 0.49668 0.66377 0.283(5) 0.0600 c RUP A 2
H29F H Uiso 0.73269 0.50314 0.62234 0.283(5) 0.0600 c RUP A 2
H30A H Uiso 0.69511 0.57123 0.53411 0.717(5) 0.0720 c RUP A 1
H30B H Uiso 0.70374 0.52450 0.58172 0.717(5) 0.0720 c RUP A 1
H30C H Uiso 0.77255 0.58400 0.54950 0.717(5) 0.0720 c RUP A 1
H30D H Uiso 0.70105 0.58733 0.53250 0.283(5) 0.0600 c RUP A 2
H30E H Uiso 0.77702 0.59625 0.54785 0.283(5) 0.0600 c RUP A 2
H30F H Uiso 0.76481 0.66314 0.55232 0.283(5) 0.0600 c RUP A 2
H31A H Uiso 0.83401 0.64959 0.63508 0.717(5) 0.0720 c RUP A 1
H31B H Uiso 0.77057 0.58874 0.67103 0.717(5) 0.0720 c RUP A 1
H31C H Uiso 0.79302 0.67061 0.67987 0.717(5) 0.0720 c RUP A 1
H31D H Uiso 0.81838 0.61813 0.64707 0.283(5) 0.0450 c RUP A 2
H31E H Uiso 0.76599 0.61441 0.69550 0.283(5) 0.0450 c RUP A 2
H31F H Uiso 0.80109 0.68142 0.65434 0.283(5) 0.0450 c RUP A 2
H33A H Uiso 0.59580 0.44767 0.63032 0.717(5) 0.0550 c RUP A 1
H33B H Uiso 0.60207 0.42678 0.69300 0.717(5) 0.0550 c RUP A 1
H33C H Uiso 0.67168 0.48495 0.66077 0.717(5) 0.0550 c RUP A 1
H33D H Uiso 0.50942 0.58641 0.67967 0.283(5) 0.0660 c RUP A 2
H33E H Uiso 0.56182 0.63368 0.72860 0.283(5) 0.0660 c RUP A 2
H33F H Uiso 0.50165 0.55278 0.74022 0.283(5) 0.0660 c RUP A 2
H34A H Uiso 0.69463 0.56929 0.74112 0.717(5) 0.0490 c RUP A 1
H34B H Uiso 0.62420 0.50692 0.76965 0.717(5) 0.0490 c RUP A 1
H34C H Uiso 0.63270 0.58411 0.76107 0.717(5) 0.0490 c RUP A 1
H34D H Uiso 0.67321 0.55752 0.73553 0.283(5) 0.0610 c RUP A 2
H34E H Uiso 0.60676 0.53484 0.77617 0.283(5) 0.0610 c RUP A 2
H34F H Uiso 0.65842 0.61711 0.76119 0.283(5) 0.0610 c RUP A 2
H35A H Uiso 0.50182 0.47641 0.66051 0.717(5) 0.0530 c RUP A 1
H35B H Uiso 0.51589 0.52510 0.71433 0.717(5) 0.0530 c RUP A 1
H35C H Uiso 0.50998 0.44869 0.72018 0.717(5) 0.0530 c RUP A 1
H35D H Uiso 0.50659 0.47287 0.65645 0.283(5) 0.0690 c RUP A 2
H35E H Uiso 0.52363 0.45390 0.71672 0.283(5) 0.0690 c RUP A 2
H35F H Uiso 0.57571 0.46530 0.66573 0.283(5) 0.0690 c RUP A 2
H37A H Uiso 0.74613 0.74691 0.68763 0.717(5) 0.0830 c RUP A 1
H37B H Uiso 0.69972 0.69990 0.73915 0.717(5) 0.0830 c RUP A 1
H37C H Uiso 0.69704 0.76976 0.72141 0.717(5) 0.0830 c RUP A 1
H37D H Uiso 0.73483 0.78983 0.70059 0.283(5) 0.0670 c RUP A 2
H37E H Uiso 0.73187 0.71558 0.71206 0.283(5) 0.0670 c RUP A 2
H37F H Uiso 0.66367 0.72360 0.72485 0.283(5) 0.0670 c RUP A 2
H38A H Uiso 0.56481 0.70002 0.71056 0.717(5) 0.0700 c RUP A 1
H38B H Uiso 0.56597 0.63014 0.73063 0.717(5) 0.0700 c RUP A 1
H38C H Uiso 0.52791 0.62925 0.67341 0.717(5) 0.0700 c RUP A 1
H38D H Uiso 0.78020 0.75982 0.61189 0.283(5) 0.0700 c RUP A 2
H38E H Uiso 0.74108 0.80281 0.59380 0.283(5) 0.0700 c RUP A 2
H38F H Uiso 0.72320 0.73058 0.56241 0.283(5) 0.0700 c RUP A 2
H39A H Uiso 0.68411 0.75112 0.59965 0.717(5) 0.0700 c RUP A 1
H39B H Uiso 0.63851 0.77449 0.63753 0.717(5) 0.0700 c RUP A 1
H39C H Uiso 0.59886 0.70791 0.59633 0.717(5) 0.0700 c RUP A 1
H39D H Uiso 0.60294 0.72302 0.59016 0.283(5) 0.0740 c RUP A 2
H39E H Uiso 0.62778 0.77506 0.64284 0.283(5) 0.0740 c RUP A 2
H39F H Uiso 0.57229 0.69180 0.65053 0.283(5) 0.0740 c RUP A 2
H59 H Uiso 0.02196 0.09409 0.54962 1.000 0.1880 c RU . .
H60 H Uiso -0.06881 0.10935 0.57462 1.000 0.1570 c RU . .
H61 H Uiso -0.04803 0.20955 0.61902 1.000 0.1100 c RU . .
H62 H Uiso 0.06699 0.29016 0.65268 1.000 0.1080 c RU . .
H63 H Uiso 0.15693 0.25869 0.63946 1.000 0.1240 c RU . .
H64A H Uiso 0.12938 0.10959 0.55124 1.000 0.2850 c RU . .
H64B H Uiso 0.16405 0.13086 0.61188 1.000 0.2850 c RU . .
H64C H Uiso 0.19523 0.18787 0.56246 1.000 0.2850 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O1 1.598(2) . . yes
Si1 N1 1.621(3) . . yes
Si1 B1 2.086(3) . . yes
Si2 O1 1.676(2) . . yes
Si2 C28 1.926(7) . . yes
Si2 C32 1.965(4) . . yes
Si2 C36 1.880(6) . . yes
Si2 C28B 1.878(19) . . yes
Si2 C32B 1.819(13) . . yes
Si2 C36B 2.041(13) . . yes
F1 C41 1.368(4) . . yes
F2 C42 1.336(4) . . yes
F3 C43 1.335(5) . . yes
F4 C44 1.338(4) . . yes
F5 C45 1.354(4) . . yes
F6 C47 1.352(4) . . yes
F7 C48 1.341(6) . . yes
F8 C49 1.341(5) . . yes
F9 C50 1.351(5) . . yes
F10 C51 1.359(5) . . yes
F11 C53 1.354(4) . . yes
F12 C54 1.336(5) . . yes
F13 C55 1.325(5) . . yes
F14 C56 1.345(4) . . yes
F15 C57 1.353(4) . . yes
N1 C1 1.296(5) . . yes
N2 C1 1.379(5) . . yes
N2 C2 1.394(5) . . yes
N2 C4 1.451(4) . . yes
N3 C1 1.380(4) . . yes
N3 C3 1.392(5) . . yes
N3 C16 1.446(4) . . yes
C2 C3 1.324(5) . . no
C4 C5 1.392(5) . . no
C4 C9 1.404(5) . . no
C5 C6 1.394(6) . . no
C5 C10 1.516(6) . . no
C6 C7 1.369(7) . . no
C7 C8 1.381(7) . . no
C8 C9 1.392(5) . . no
C9 C13 1.524(5) . . no
C10 C11 1.530(7) . . no
C10 C12 1.507(7) . . no
C13 C14 1.529(7) . . no
C13 C15 1.542(7) . . no
C16 C17 1.411(5) . . no
C16 C21 1.402(5) . . no
C17 C18 1.390(5) . . no
C17 C22 1.525(6) . . no
C18 C19 1.374(6) . . no
C19 C20 1.387(5) . . no
C20 C21 1.387(5) . . no
C21 C25 1.522(5) . . no
C22 C23 1.514(5) . . no
C22 C24 1.541(6) . . no
C25 C26 1.536(7) . . no
C25 C27 1.525(6) . . no
C28 C29 1.543(9) . . no
C28 C30 1.546(10) . . no
C28 C31 1.525(16) . . no
C28B C31B 1.52(3) . . no
C28B C29B 1.550(19) . . no
C28B C30B 1.546(18) . . no
C32 C34 1.552(9) . . no
C32 C33 1.545(8) . . no
C32 C35 1.532(10) . . no
C32B C35B 1.53(2) . . no
C32B C33B 1.54(2) . . no
C32B C34B 1.55(3) . . no
C36 C38 1.512(11) . . no
C36 C37 1.56(2) . . no
C36 C39 1.551(11) . . no
C36B C37B 1.56(3) . . no
C36B C39B 1.54(4) . . no
C36B C38B 1.51(2) . . no
C40 C45 1.391(4) . . no
C40 B1 1.637(5) . . yes
C40 C41 1.383(5) . . no
C41 C42 1.378(5) . . no
C42 C43 1.369(5) . . no
C43 C44 1.376(6) . . no
C44 C45 1.383(5) . . no
C46 C51 1.387(5) . . no
C46 B1 1.635(5) . . yes
C46 C47 1.385(6) . . no
C47 C48 1.391(7) . . no
C48 C49 1.369(7) . . no
C49 C50 1.371(7) . . no
C50 C51 1.373(6) . . no
C52 B1 1.654(5) . . yes
C52 C57 1.384(4) . . no
C52 C53 1.378(5) . . no
C53 C54 1.380(5) . . no
C54 C55 1.383(5) . . no
C55 C56 1.377(6) . . no
C56 C57 1.379(5) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . no
C10 H10 1.0000 . . no
C11 H11A 0.9800 . . no
C11 H11B 0.9800 . . no
C11 H11C 0.9800 . . no
C12 H12A 0.9800 . . no
C12 H12B 0.9800 . . no
C12 H12C 0.9800 . . no
C13 H13 1.0000 . . no
C14 H14A 0.9800 . . no
C14 H14B 0.9800 . . no
C14 H14C 0.9800 . . no
C15 H15A 0.9800 . . no
C15 H15B 0.9800 . . no
C15 H15C 0.9800 . . no
C18 H18 0.9500 . . no
C19 H19 0.9500 . . no
C20 H20 0.9500 . . no
C22 H22 1.0000 . . no
C23 H23A 0.9800 . . no
C23 H23B 0.9800 . . no
C23 H23C 0.9800 . . no
C24 H24A 0.9800 . . no
C24 H24B 0.9800 . . no
C24 H24C 0.9800 . . no
C25 H25 1.0000 . . no
C26 H26A 0.9800 . . no
C26 H26B 0.9800 . . no
C26 H26C 0.9800 . . no
C27 H27A 0.9800 . . no
C27 H27B 0.9800 . . no
C27 H27C 0.9800 . . no
C29 H29A 0.9800 . . no
C29 H29B 0.9800 . . no
C29 H29C 0.9800 . . no
C29B H29E 0.9800 . . no
C29B H29F 0.9800 . . no
C29B H29D 0.9800 . . no
C30 H30A 0.9800 . . no
C30 H30B 0.9800 . . no
C30 H30C 0.9800 . . no
C30B H30D 0.9800 . . no
C30B H30F 0.9800 . . no
C30B H30E 0.9800 . . no
C31 H31B 0.9800 . . no
C31 H31A 0.9800 . . no
C31 H31C 0.9800 . . no
C31B H31D 0.9800 . . no
C31B H31E 0.9800 . . no
C31B H31F 0.9800 . . no
C33 H33C 0.9800 . . no
C33 H33A 0.9800 . . no
C33 H33B 0.9800 . . no
C33B H33D 0.9800 . . no
C33B H33E 0.9800 . . no
C33B H33F 0.9800 . . no
C34 H34A 0.9800 . . no
C34 H34B 0.9800 . . no
C34 H34C 0.9800 . . no
C34B H34D 0.9800 . . no
C34B H34E 0.9800 . . no
C34B H34F 0.9800 . . no
C35 H35A 0.9800 . . no
C35 H35B 0.9800 . . no
C35 H35C 0.9800 . . no
C35B H35E 0.9800 . . no
C35B H35F 0.9800 . . no
C35B H35D 0.9800 . . no
C37 H37A 0.9800 . . no
C37 H37B 0.9800 . . no
C37 H37C 0.9800 . . no
C37B H37D 0.9800 . . no
C37B H37F 0.9700 . . no
C37B H37E 0.9900 . . no
C38 H38B 0.9800 . . no
C38 H38A 0.9800 . . no
C38 H38C 0.9800 . . no
C38B H38D 0.9800 . . no
C38B H38E 0.9800 . . no
C38B H38F 0.9800 . . no
C39 H39C 0.9800 . . no
C39 H39A 0.9800 . . no
C39 H39B 0.9800 . . no
C39B H39D 0.9800 . . no
C39B H39E 0.9800 . . no
C39B H39F 0.9800 . . no
C58 C59 1.38(2) . . no
C58 C63 1.312(17) . . no
C58 C64 1.53(2) . . no
C59 C60 1.31(2) . . no
C60 C61 1.311(16) . . no
C61 C62 1.385(13) . . no
C62 C63 1.424(14) . . no
C59 H59 0.9500 . . no
C60 H60 0.9500 . . no
C61 H61 0.9500 . . no
C62 H62 0.9500 . . no
C63 H63 0.9500 . . no
C64 H64A 0.9800 . . no
C64 H64B 0.9800 . . no
C64 H64C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Si1 N1 114.22(13) . . . yes
O1 Si1 B1 116.54(14) . . . yes
N1 Si1 B1 128.95(15) . . . yes
O1 Si2 C28 105.68(18) . . . yes
O1 Si2 C32 107.77(17) . . . yes
O1 Si2 C36 106.5(2) . . . yes
O1 Si2 C28B 106.6(4) . . . yes
O1 Si2 C32B 107.6(4) . . . yes
O1 Si2 C36B 102.3(4) . . . yes
C28 Si2 C32 108.9(3) . . . yes
C28 Si2 C36 116.1(3) . . . yes
C32 Si2 C36 111.5(2) . . . yes
C28B Si2 C32B 117.7(6) . . . yes
C28B Si2 C36B 110.4(7) . . . yes
C32B Si2 C36B 110.9(6) . . . yes
Si1 O1 Si2 164.66(16) . . . yes
Si1 N1 C1 150.8(2) . . . yes
C1 N2 C2 109.5(3) . . . yes
C1 N2 C4 125.9(3) . . . yes
C2 N2 C4 122.6(3) . . . yes
C1 N3 C3 109.3(3) . . . yes
C1 N3 C16 128.7(3) . . . yes
C3 N3 C16 122.0(3) . . . yes
N1 C1 N2 126.0(3) . . . yes
N1 C1 N3 129.0(3) . . . yes
N2 C1 N3 105.1(3) . . . yes
N2 C2 C3 107.9(4) . . . yes
N3 C3 C2 108.4(3) . . . yes
N2 C4 C5 119.4(3) . . . yes
N2 C4 C9 117.6(3) . . . yes
C5 C4 C9 123.0(3) . . . no
C4 C5 C6 117.2(4) . . . no
C4 C5 C10 121.5(3) . . . no
C6 C5 C10 121.1(3) . . . no
C5 C6 C7 121.2(4) . . . no
C6 C7 C8 120.6(4) . . . no
C7 C8 C9 121.0(4) . . . no
C4 C9 C8 117.0(3) . . . no
C4 C9 C13 123.4(3) . . . no
C8 C9 C13 119.6(3) . . . no
C5 C10 C11 113.7(4) . . . no
C5 C10 C12 110.2(4) . . . no
C11 C10 C12 110.4(4) . . . no
C9 C13 C14 111.2(4) . . . no
C9 C13 C15 112.9(4) . . . no
C14 C13 C15 108.5(4) . . . no
N3 C16 C17 118.7(3) . . . yes
N3 C16 C21 119.3(3) . . . yes
C17 C16 C21 121.7(3) . . . no
C16 C17 C18 117.5(3) . . . no
C16 C17 C22 124.0(3) . . . no
C18 C17 C22 118.4(3) . . . no
C17 C18 C19 121.7(3) . . . no
C18 C19 C20 119.8(4) . . . no
C19 C20 C21 121.3(4) . . . no
C16 C21 C20 117.9(3) . . . no
C16 C21 C25 121.7(3) . . . no
C20 C21 C25 120.3(3) . . . no
C17 C22 C23 112.3(4) . . . no
C17 C22 C24 109.9(3) . . . no
C23 C22 C24 109.5(3) . . . no
C21 C25 C26 113.0(3) . . . no
C21 C25 C27 110.6(3) . . . no
C26 C25 C27 109.9(3) . . . no
Si2 C28 C29 109.6(5) . . . yes
Si2 C28 C30 110.1(5) . . . yes
Si2 C28 C31 115.2(6) . . . yes
C29 C28 C30 106.3(5) . . . no
C29 C28 C31 105.0(8) . . . no
C30 C28 C31 110.2(8) . . . no
C30B C28B C31B 110.4(17) . . . no
Si2 C28B C31B 113.2(14) . . . yes
Si2 C28B C29B 107.8(11) . . . yes
Si2 C28B C30B 111.9(12) . . . yes
C29B C28B C30B 108.5(12) . . . no
C29B C28B C31B 104.6(16) . . . no
Si2 C32 C34 111.6(4) . . . yes
Si2 C32 C33 112.8(3) . . . yes
C33 C32 C35 106.5(4) . . . no
Si2 C32 C35 111.4(4) . . . yes
C33 C32 C34 107.2(6) . . . no
C34 C32 C35 107.0(6) . . . no
Si2 C32B C33B 113.4(10) . . . yes
C34B C32B C35B 107.1(15) . . . no
Si2 C32B C35B 108.1(10) . . . yes
C33B C32B C34B 109.4(14) . . . no
Si2 C32B C34B 111.1(13) . . . yes
C33B C32B C35B 107.5(14) . . . no
Si2 C36 C38 111.7(4) . . . yes
Si2 C36 C39 109.3(5) . . . yes
Si2 C36 C37 113.1(9) . . . yes
C38 C36 C39 106.4(7) . . . no
C37 C36 C38 109.2(8) . . . no
C37 C36 C39 106.7(8) . . . no
Si2 C36B C38B 112.2(10) . . . yes
C37B C36B C39B 107(2) . . . no
Si2 C36B C39B 110.7(14) . . . yes
C37B C36B C38B 110.2(19) . . . no
Si2 C36B C37B 106.9(15) . . . yes
C38B C36B C39B 109.8(15) . . . no
C41 C40 C45 112.4(3) . . . no
C41 C40 B1 121.3(3) . . . yes
C45 C40 B1 126.1(3) . . . yes
F1 C41 C40 118.4(3) . . . yes
F1 C41 C42 115.3(3) . . . yes
C40 C41 C42 126.3(3) . . . no
F2 C42 C43 121.1(3) . . . yes
C41 C42 C43 118.3(3) . . . no
F2 C42 C41 120.6(3) . . . yes
F3 C43 C44 120.3(3) . . . yes
C42 C43 C44 119.2(4) . . . no
F3 C43 C42 120.6(3) . . . yes
C43 C44 C45 120.0(3) . . . no
F4 C44 C45 120.6(3) . . . yes
F4 C44 C43 119.4(4) . . . yes
C40 C45 C44 123.9(3) . . . no
F5 C45 C40 120.4(3) . . . yes
F5 C45 C44 115.7(3) . . . yes
C47 C46 C51 113.7(3) . . . no
C47 C46 B1 126.7(3) . . . yes
C51 C46 B1 118.9(3) . . . yes
F6 C47 C46 121.0(3) . . . yes
F6 C47 C48 115.8(4) . . . yes
C46 C47 C48 123.1(4) . . . no
F7 C48 C49 120.9(5) . . . yes
F7 C48 C47 119.3(5) . . . yes
C47 C48 C49 119.8(4) . . . no
F8 C49 C48 119.7(4) . . . yes
F8 C49 C50 120.8(4) . . . yes
C48 C49 C50 119.6(4) . . . no
C49 C50 C51 118.7(4) . . . no
F9 C50 C51 121.0(4) . . . yes
F9 C50 C49 120.3(4) . . . yes
F10 C51 C46 118.7(3) . . . yes
F10 C51 C50 116.2(3) . . . yes
C46 C51 C50 125.1(4) . . . no
C53 C52 C57 112.7(3) . . . no
C57 C52 B1 124.9(3) . . . yes
C53 C52 B1 122.3(3) . . . yes
F11 C53 C54 114.8(3) . . . yes
F11 C53 C52 119.4(3) . . . yes
C52 C53 C54 125.8(3) . . . no
F12 C54 C55 120.3(4) . . . yes
F12 C54 C53 120.9(3) . . . yes
C53 C54 C55 118.8(4) . . . no
F13 C55 C56 120.2(3) . . . yes
C54 C55 C56 118.1(4) . . . no
F13 C55 C54 121.7(4) . . . yes
F14 C56 C57 120.5(3) . . . yes
F14 C56 C55 119.2(3) . . . yes
C55 C56 C57 120.3(3) . . . no
F15 C57 C52 121.7(3) . . . yes
F15 C57 C56 114.0(3) . . . yes
C52 C57 C56 124.3(3) . . . no
Si1 B1 C52 116.2(2) . . . yes
C40 B1 C52 110.6(3) . . . yes
C46 B1 C52 108.4(2) . . . yes
C40 B1 C46 112.5(3) . . . yes
Si1 B1 C40 101.99(19) . . . yes
Si1 B1 C46 107.0(2) . . . yes
N2 C2 H2 126.00 . . . no
C3 C2 H2 126.00 . . . no
N3 C3 H3 126.00 . . . no
C2 C3 H3 126.00 . . . no
C5 C6 H6 119.00 . . . no
C7 C6 H6 119.00 . . . no
C6 C7 H7 120.00 . . . no
C8 C7 H7 120.00 . . . no
C7 C8 H8 120.00 . . . no
C9 C8 H8 120.00 . . . no
C5 C10 H10 107.00 . . . no
C11 C10 H10 107.00 . . . no
C12 C10 H10 107.00 . . . no
C10 C11 H11A 110.00 . . . no
C10 C11 H11B 109.00 . . . no
C10 C11 H11C 109.00 . . . no
H11A C11 H11B 109.00 . . . no
H11A C11 H11C 109.00 . . . no
H11B C11 H11C 109.00 . . . no
C10 C12 H12A 109.00 . . . no
C10 C12 H12B 109.00 . . . no
C10 C12 H12C 109.00 . . . no
H12A C12 H12B 109.00 . . . no
H12A C12 H12C 109.00 . . . no
H12B C12 H12C 109.00 . . . no
C9 C13 H13 108.00 . . . no
C14 C13 H13 108.00 . . . no
C15 C13 H13 108.00 . . . no
C13 C14 H14A 109.00 . . . no
C13 C14 H14B 109.00 . . . no
C13 C14 H14C 109.00 . . . no
H14A C14 H14B 110.00 . . . no
H14A C14 H14C 110.00 . . . no
H14B C14 H14C 110.00 . . . no
C13 C15 H15A 109.00 . . . no
C13 C15 H15B 109.00 . . . no
C13 C15 H15C 109.00 . . . no
H15A C15 H15B 109.00 . . . no
H15A C15 H15C 110.00 . . . no
H15B C15 H15C 109.00 . . . no
C17 C18 H18 119.00 . . . no
C19 C18 H18 119.00 . . . no
C18 C19 H19 120.00 . . . no
C20 C19 H19 120.00 . . . no
C19 C20 H20 119.00 . . . no
C21 C20 H20 119.00 . . . no
C17 C22 H22 108.00 . . . no
C23 C22 H22 108.00 . . . no
C24 C22 H22 108.00 . . . no
C22 C23 H23A 109.00 . . . no
C22 C23 H23B 109.00 . . . no
C22 C23 H23C 110.00 . . . no
H23A C23 H23B 109.00 . . . no
H23A C23 H23C 109.00 . . . no
H23B C23 H23C 109.00 . . . no
C22 C24 H24A 109.00 . . . no
C22 C24 H24B 109.00 . . . no
C22 C24 H24C 109.00 . . . no
H24A C24 H24B 109.00 . . . no
H24A C24 H24C 109.00 . . . no
H24B C24 H24C 109.00 . . . no
C21 C25 H25 108.00 . . . no
C26 C25 H25 108.00 . . . no
C27 C25 H25 108.00 . . . no
C25 C26 H26A 110.00 . . . no
C25 C26 H26B 109.00 . . . no
C25 C26 H26C 109.00 . . . no
H26A C26 H26B 109.00 . . . no
H26A C26 H26C 109.00 . . . no
H26B C26 H26C 109.00 . . . no
C25 C27 H27A 109.00 . . . no
C25 C27 H27B 109.00 . . . no
C25 C27 H27C 109.00 . . . no
H27A C27 H27B 110.00 . . . no
H27A C27 H27C 110.00 . . . no
H27B C27 H27C 109.00 . . . no
C28 C29 H29A 109.00 . . . no
C28 C29 H29B 110.00 . . . no
C28 C29 H29C 109.00 . . . no
H29A C29 H29B 110.00 . . . no
H29A C29 H29C 109.00 . . . no
H29B C29 H29C 110.00 . . . no
H29E C29B H29F 109.00 . . . no
C28B C29B H29F 109.00 . . . no
C28B C29B H29D 109.00 . . . no
C28B C29B H29E 110.00 . . . no
H29D C29B H29E 109.00 . . . no
H29D C29B H29F 109.00 . . . no
C28 C30 H30B 110.00 . . . no
C28 C30 H30A 109.00 . . . no
H30A C30 H30B 110.00 . . . no
H30A C30 H30C 109.00 . . . no
C28 C30 H30C 109.00 . . . no
H30B C30 H30C 109.00 . . . no
C28B C30B H30D 109.00 . . . no
C28B C30B H30E 109.00 . . . no
C28B C30B H30F 109.00 . . . no
H30D C30B H30E 109.00 . . . no
H30D C30B H30F 110.00 . . . no
H30E C30B H30F 109.00 . . . no
C28 C31 H31B 109.00 . . . no
C28 C31 H31C 109.00 . . . no
C28 C31 H31A 110.00 . . . no
H31A C31 H31B 110.00 . . . no
H31A C31 H31C 110.00 . . . no
H31B C31 H31C 109.00 . . . no
C28B C31B H31D 109.00 . . . no
C28B C31B H31E 109.00 . . . no
C28B C31B H31F 109.00 . . . no
H31E C31B H31F 109.00 . . . no
H31D C31B H31E 109.00 . . . no
H31D C31B H31F 110.00 . . . no
C32 C33 H33B 109.00 . . . no
H33A C33 H33C 109.00 . . . no
C32 C33 H33C 109.00 . . . no
H33A C33 H33B 109.00 . . . no
C32 C33 H33A 109.00 . . . no
H33B C33 H33C 110.00 . . . no
C32B C33B H33E 109.00 . . . no
C32B C33B H33F 110.00 . . . no
C32B C33B H33D 110.00 . . . no
H33D C33B H33F 109.00 . . . no
H33E C33B H33F 109.00 . . . no
H33D C33B H33E 109.00 . . . no
C32 C34 H34A 109.00 . . . no
C32 C34 H34B 110.00 . . . no
C32 C34 H34C 109.00 . . . no
H34A C34 H34B 109.00 . . . no
H34A C34 H34C 109.00 . . . no
H34B C34 H34C 110.00 . . . no
C32B C34B H34D 109.00 . . . no
C32B C34B H34E 109.00 . . . no
C32B C34B H34F 109.00 . . . no
H34D C34B H34E 110.00 . . . no
H34D C34B H34F 109.00 . . . no
H34E C34B H34F 110.00 . . . no
C32 C35 H35C 109.00 . . . no
C32 C35 H35A 109.00 . . . no
C32 C35 H35B 109.00 . . . no
H35B C35 H35C 110.00 . . . no
H35A C35 H35B 110.00 . . . no
H35A C35 H35C 109.00 . . . no
C32B C35B H35D 109.00 . . . no
H35E C35B H35F 110.00 . . . no
C32B C35B H35F 110.00 . . . no
H35D C35B H35E 109.00 . . . no
C32B C35B H35E 110.00 . . . no
H35D C35B H35F 109.00 . . . no
C36 C37 H37B 109.00 . . . no
C36 C37 H37C 110.00 . . . no
C36 C37 H37A 109.00 . . . no
H37A C37 H37B 109.00 . . . no
H37A C37 H37C 110.00 . . . no
H37B C37 H37C 109.00 . . . no
C36B C37B H37D 110.00 . . . no
C36B C37B H37E 109.00 . . . no
C36B C37B H37F 110.00 . . . no
H37E C37B H37F 109.00 . . . no
H37D C37B H37E 109.00 . . . no
H37D C37B H37F 110.00 . . . no
C36 C38 H38A 109.00 . . . no
C36 C38 H38B 109.00 . . . no
C36 C38 H38C 109.00 . . . no
H38A C38 H38B 110.00 . . . no
H38A C38 H38C 109.00 . . . no
H38B C38 H38C 109.00 . . . no
C36B C38B H38D 109.00 . . . no
H38D C38B H38E 109.00 . . . no
C36B C38B H38E 110.00 . . . no
C36B C38B H38F 109.00 . . . no
H38E C38B H38F 110.00 . . . no
H38D C38B H38F 109.00 . . . no
C36 C39 H39B 109.00 . . . no
C36 C39 H39C 109.00 . . . no
H39A C39 H39C 109.00 . . . no
H39B C39 H39C 109.00 . . . no
H39A C39 H39B 110.00 . . . no
C36 C39 H39A 109.00 . . . no
C36B C39B H39D 109.00 . . . no
C36B C39B H39E 109.00 . . . no
C36B C39B H39F 109.00 . . . no
H39D C39B H39E 109.00 . . . no
H39D C39B H39F 109.00 . . . no
H39E C39B H39F 110.00 . . . no
C59 C58 C63 115.9(12) . . . no
C59 C58 C64 114.9(12) . . . no
C63 C58 C64 129.2(12) . . . no
C58 C59 C60 123.7(13) . . . no
C59 C60 C61 120.3(12) . . . no
C60 C61 C62 121.0(10) . . . no
C61 C62 C63 115.9(8) . . . no
C58 C63 C62 122.8(10) . . . no
C58 C59 H59 118.00 . . . no
C60 C59 H59 118.00 . . . no
C59 C60 H60 120.00 . . . no
C61 C60 H60 120.00 . . . no
C60 C61 H61 119.00 . . . no
C62 C61 H61 120.00 . . . no
C61 C62 H62 122.00 . . . no
C63 C62 H62 122.00 . . . no
C58 C63 H63 119.00 . . . no
C62 C63 H63 119.00 . . . no
C58 C64 H64A 109.00 . . . no
C58 C64 H64B 110.00 . . . no
C58 C64 H64C 109.00 . . . no
H64A C64 H64B 109.00 . . . no
H64A C64 H64C 109.00 . . . no
H64B C64 H64C 109.00 . . . no

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
O1 Si1 N1 C1 158.4(5) . . . . no
B1 Si1 N1 C1 -28.1(6) . . . . no
O1 Si1 B1 C40 108.2(2) . . . . no
O1 Si1 B1 C46 -10.1(3) . . . . no
O1 Si1 B1 C52 -131.4(2) . . . . no
N1 Si1 B1 C40 -65.2(3) . . . . no
N1 Si1 B1 C46 176.5(2) . . . . no
N1 Si1 B1 C52 55.2(3) . . . . no
O1 Si2 C28 C29 76.4(4) . . . . no
O1 Si2 C28 C30 -40.2(5) . . . . no
O1 Si2 C28 C31 -165.5(8) . . . . no
C32 Si2 C28 C29 -168.1(4) . . . . no
C32 Si2 C28 C30 75.4(5) . . . . no
C32 Si2 C28 C31 -49.9(8) . . . . no
C36 Si2 C28 C29 -41.3(5) . . . . no
C36 Si2 C28 C30 -157.9(4) . . . . no
C36 Si2 C28 C31 76.9(8) . . . . no
O1 Si2 C32 C33 71.9(5) . . . . no
O1 Si2 C32 C34 -167.4(5) . . . . no
O1 Si2 C32 C35 -47.9(4) . . . . no
C28 Si2 C32 C33 -42.3(5) . . . . no
C28 Si2 C32 C34 78.5(6) . . . . no
C28 Si2 C32 C35 -162.0(4) . . . . no
C36 Si2 C32 C33 -171.6(4) . . . . no
C36 Si2 C32 C34 -50.9(6) . . . . no
C36 Si2 C32 C35 68.6(4) . . . . no
O1 Si2 C36 C37 -161.9(7) . . . . no
O1 Si2 C36 C38 74.3(4) . . . . no
O1 Si2 C36 C39 -43.2(6) . . . . no
C28 Si2 C36 C37 -44.6(7) . . . . no
C28 Si2 C36 C38 -168.4(4) . . . . no
C28 Si2 C36 C39 74.1(6) . . . . no
C32 Si2 C36 C37 80.8(7) . . . . no
C32 Si2 C36 C38 -43.0(5) . . . . no
C32 Si2 C36 C39 -160.5(6) . . . . no
Si1 N1 C1 N2 -96.4(5) . . . . no
Si1 N1 C1 N3 85.4(6) . . . . no
C2 N2 C1 N1 -179.6(3) . . . . no
C2 N2 C1 N3 -1.0(3) . . . . no
C4 N2 C1 N1 -15.6(5) . . . . no
C4 N2 C1 N3 163.0(3) . . . . no
C1 N2 C2 C3 0.7(4) . . . . no
C4 N2 C2 C3 -164.0(3) . . . . no
C1 N2 C4 C5 85.6(5) . . . . no
C1 N2 C4 C9 -97.2(4) . . . . no
C2 N2 C4 C5 -112.4(4) . . . . no
C2 N2 C4 C9 64.8(5) . . . . no
C3 N3 C1 N1 179.5(3) . . . . no
C3 N3 C1 N2 1.0(3) . . . . no
C16 N3 C1 N1 1.2(5) . . . . no
C16 N3 C1 N2 -177.3(3) . . . . no
C1 N3 C3 C2 -0.6(4) . . . . no
C16 N3 C3 C2 177.8(3) . . . . no
C1 N3 C16 C17 -118.9(4) . . . . no
C1 N3 C16 C21 67.2(4) . . . . no
C3 N3 C16 C17 63.0(4) . . . . no
C3 N3 C16 C21 -110.9(4) . . . . no
N2 C2 C3 N3 0.0(4) . . . . no
N2 C4 C5 C6 178.1(4) . . . . no
N2 C4 C5 C10 3.0(6) . . . . no
C9 C4 C5 C6 1.1(7) . . . . no
C9 C4 C5 C10 -174.1(4) . . . . no
N2 C4 C9 C8 -177.0(4) . . . . no
N2 C4 C9 C13 0.9(6) . . . . no
C5 C4 C9 C8 0.1(7) . . . . no
C5 C4 C9 C13 178.0(4) . . . . no
C4 C5 C6 C7 -1.7(7) . . . . no
C10 C5 C6 C7 173.5(5) . . . . no
C4 C5 C10 C11 -153.2(4) . . . . no
C4 C5 C10 C12 82.3(5) . . . . no
C6 C5 C10 C11 31.9(6) . . . . no
C6 C5 C10 C12 -92.7(5) . . . . no
C5 C6 C7 C8 1.0(8) . . . . no
C6 C7 C8 C9 0.3(8) . . . . no
C7 C8 C9 C4 -0.8(7) . . . . no
C7 C8 C9 C13 -178.8(5) . . . . no
C4 C9 C13 C14 -103.6(5) . . . . no
C4 C9 C13 C15 134.2(5) . . . . no
C8 C9 C13 C14 74.3(5) . . . . no
C8 C9 C13 C15 -48.0(6) . . . . no
N3 C16 C17 C18 -177.4(3) . . . . no
N3 C16 C17 C22 -1.9(5) . . . . no
C21 C16 C17 C18 -3.6(5) . . . . no
C21 C16 C17 C22 171.9(3) . . . . no
N3 C16 C21 C20 177.8(3) . . . . no
N3 C16 C21 C25 2.0(5) . . . . no
C17 C16 C21 C20 4.1(5) . . . . no
C17 C16 C21 C25 -171.8(3) . . . . no
C16 C17 C18 C19 0.8(6) . . . . no
C22 C17 C18 C19 -175.0(4) . . . . no
C16 C17 C22 C23 131.1(4) . . . . no
C16 C17 C22 C24 -106.8(4) . . . . no
C18 C17 C22 C23 -53.4(4) . . . . no
C18 C17 C22 C24 68.7(4) . . . . no
C17 C18 C19 C20 1.5(6) . . . . no
C18 C19 C20 C21 -1.0(6) . . . . no
C19 C20 C21 C16 -1.7(6) . . . . no
C19 C20 C21 C25 174.2(4) . . . . no
C16 C21 C25 C26 -160.9(3) . . . . no
C16 C21 C25 C27 75.4(4) . . . . no
C20 C21 C25 C26 23.3(5) . . . . no
C20 C21 C25 C27 -100.3(4) . . . . no
C45 C40 C41 F1 -178.8(3) . . . . no
C45 C40 C41 C42 1.3(6) . . . . no
B1 C40 C41 F1 6.4(5) . . . . no
B1 C40 C41 C42 -173.6(4) . . . . no
C41 C40 C45 F5 -178.0(4) . . . . no
C41 C40 C45 C44 -0.7(6) . . . . no
B1 C40 C45 F5 -3.5(6) . . . . no
B1 C40 C45 C44 173.9(4) . . . . no
C41 C40 B1 C46 84.2(4) . . . . no
C41 C40 B1 Si1 -30.2(4) . . . . no
C45 C40 B1 Si1 155.8(3) . . . . no
C45 C40 B1 C52 31.5(5) . . . . no
C45 C40 B1 C46 -89.9(4) . . . . no
C41 C40 B1 C52 -154.4(3) . . . . no
F1 C41 C42 F2 -0.6(5) . . . . no
C40 C41 C42 C43 -0.9(6) . . . . no
F1 C41 C42 C43 179.2(4) . . . . no
C40 C41 C42 F2 179.4(4) . . . . no
C41 C42 C43 C44 -0.2(6) . . . . no
C41 C42 C43 F3 -179.2(4) . . . . no
F2 C42 C43 C44 179.6(4) . . . . no
F2 C42 C43 F3 0.5(6) . . . . no
C42 C43 C44 F4 180.0(4) . . . . no
F3 C43 C44 C45 179.8(4) . . . . no
F3 C43 C44 F4 -1.0(7) . . . . no
C42 C43 C44 C45 0.7(7) . . . . no
F4 C44 C45 C40 -179.5(4) . . . . no
F4 C44 C45 F5 -2.0(6) . . . . no
C43 C44 C45 F5 177.2(4) . . . . no
C43 C44 C45 C40 -0.3(7) . . . . no
C51 C46 C47 C48 -1.4(5) . . . . no
C51 C46 C47 F6 -179.7(3) . . . . no
C47 C46 B1 Si1 123.6(3) . . . . no
C51 C46 B1 Si1 -66.9(3) . . . . no
C47 C46 B1 C40 12.4(4) . . . . no
C51 C46 B1 C40 -178.1(3) . . . . no
C47 C46 B1 C52 -110.3(4) . . . . no
C51 C46 B1 C52 59.2(4) . . . . no
B1 C46 C51 F10 7.3(5) . . . . no
B1 C46 C51 C50 -170.3(3) . . . . no
C47 C46 C51 F10 178.2(3) . . . . no
B1 C46 C47 F6 -9.7(5) . . . . no
B1 C46 C47 C48 168.6(3) . . . . no
C47 C46 C51 C50 0.6(5) . . . . no
F6 C47 C48 F7 1.5(6) . . . . no
F6 C47 C48 C49 -179.7(4) . . . . no
C46 C47 C48 F7 -177.0(4) . . . . no
C46 C47 C48 C49 1.9(6) . . . . no
C47 C48 C49 F8 178.8(4) . . . . no
C47 C48 C49 C50 -1.5(7) . . . . no
F7 C48 C49 F8 -2.4(7) . . . . no
F7 C48 C49 C50 177.4(4) . . . . no
F8 C49 C50 F9 0.4(6) . . . . no
C48 C49 C50 C51 0.7(6) . . . . no
F8 C49 C50 C51 -179.5(4) . . . . no
C48 C49 C50 F9 -179.4(4) . . . . no
F9 C50 C51 F10 2.2(6) . . . . no
F9 C50 C51 C46 179.8(4) . . . . no
C49 C50 C51 F10 -177.9(4) . . . . no
C49 C50 C51 C46 -0.3(6) . . . . no
C53 C52 C57 C56 2.2(5) . . . . no
B1 C52 C57 F15 -0.7(5) . . . . no
B1 C52 C57 C56 177.0(3) . . . . no
C57 C52 B1 C40 -99.4(4) . . . . no
C57 C52 C53 F11 175.3(3) . . . . no
C57 C52 C53 C54 -1.9(5) . . . . no
B1 C52 C53 F11 0.2(5) . . . . no
B1 C52 C53 C54 -176.9(3) . . . . no
C53 C52 C57 F15 -175.6(3) . . . . no
C53 C52 B1 Si1 -40.6(4) . . . . no
C57 C52 B1 Si1 145.0(3) . . . . no
C53 C52 B1 C40 75.0(4) . . . . no
C53 C52 B1 C46 -161.2(3) . . . . no
C57 C52 B1 C46 24.4(4) . . . . no
C52 C53 C54 C55 0.4(5) . . . . no
C52 C53 C54 F12 178.7(3) . . . . no
F11 C53 C54 F12 1.4(5) . . . . no
F11 C53 C54 C55 -176.9(3) . . . . no
F12 C54 C55 C56 -177.3(3) . . . . no
F12 C54 C55 F13 0.4(5) . . . . no
C53 C54 C55 F13 178.7(3) . . . . no
C53 C54 C55 C56 1.0(5) . . . . no
F13 C55 C56 F14 -0.8(5) . . . . no
C54 C55 C56 C57 -0.7(5) . . . . no
F13 C55 C56 C57 -178.5(3) . . . . no
C54 C55 C56 F14 177.0(3) . . . . no
F14 C56 C57 F15 -0.7(4) . . . . no
F14 C56 C57 C52 -178.6(3) . . . . no
C55 C56 C57 F15 176.9(3) . . . . no
C55 C56 C57 C52 -1.0(5) . . . . no
C63 C58 C59 C60 -4(2) . . . . no
C64 C58 C59 C60 174.8(14) . . . . no
C59 C58 C63 C62 -2.4(17) . . . . no
C64 C58 C63 C62 178.6(12) . . . . no
C58 C59 C60 C61 8(2) . . . . no
C59 C60 C61 C62 -4.8(17) . . . . no
C60 C61 C62 C63 -1.5(13) . . . . no
C61 C62 C63 C58 5.1(14) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C2 H2 F14 0.9500 2.4100 3.289(5) 154.00 5_565 yes
C10 H10 F11 1.0000 2.4300 3.388(5) 160.00 . yes
C10 H10 N2 1.0000 2.5200 2.895(5) 102.00 . yes
C13 H13 N2 1.0000 2.4500 2.914(4) 108.00 . yes
C22 H22 F11 1.0000 2.4400 3.077(4) 121.00 . yes
C22 H22 N3 1.0000 2.4900 2.958(4) 108.00 . yes
C25 H25 N1 1.0000 2.5600 3.406(4) 142.00 . yes
C35 H35A N1 0.9800 2.5700 3.495(8) 158.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

####################################################################### 
# 
# 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_Compound_6
_database_code_depnum_ccdc_archive 'CCDC 1983565'
loop_
_audit_author_name
_audit_author_address
'Philipp Frisch'
;TUM
Germany
;
_audit_update_record             
;
2020-02-12 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H84 N4 O Si3'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C48 H84 N4 O Si3'
_chemical_formula_iupac          ?
_chemical_formula_weight         817.46
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

_cell_length_a                   13.2094(8)
_cell_length_b                   18.7067(12)
_cell_length_c                   20.3570(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.315(2)
_cell_angle_gamma                90
_cell_volume                     5029.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9796
_cell_measurement_theta_min      2.2784
_cell_measurement_theta_max      25.3001
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear colorless'

_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.070
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1800
_exptl_absorpt_coefficient_mu    0.131
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.7209
_exptl_absorpt_correction_T_max  0.7450


#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             P. Frisch
scanspeed                           30 s per frame
dx                                  41 mm
2039 frames measured in 10 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'


_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            182252
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             9197
# number of observed reflections (> n sig(I))
_reflns_number_gt                8326
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0414P)²+5.7268P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         9197
_refine_ls_number_parameters     818
_refine_ls_number_restraints     549
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0662
_refine_ls_wR_factor_ref         0.1462
_refine_ls_wR_factor_gt          0.1423
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.044

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si Uani 0.55560(4) 0.67095(3) 0.33131(4) 1.000 0.0310(2) d . . .
Si2 Si Uani 0.7506(3) 0.6300(2) 0.41077(17) 0.566(2) 0.0306(7) d DUP . 1
Si2B Si Uani 0.7480(3) 0.6408(3) 0.4246(2) 0.434(2) 0.0283(8) d DUP . 2
Si3 Si Uani 0.39288(5) 0.77771(5) 0.37237(4) 1.000 0.0446(2) d . . .
O1 O Uani 0.6686(2) 0.6427(2) 0.34944(16) 0.566(2) 0.0233(10) d DUP . 1
O1B O Uani 0.6464(3) 0.6363(3) 0.3757(2) 0.434(2) 0.0264(12) d DUP . 2
N1 N Uani 0.51615(14) 0.62626(11) 0.26737(11) 1.000 0.0354(7) d . . .
N2 N Uani 0.40329(15) 0.58544(13) 0.18228(13) 1.000 0.0457(8) d . . .
N3 N Uani 0.53943(15) 0.64223(13) 0.15229(11) 1.000 0.0424(7) d . . .
N4 N Uani 0.50535(14) 0.73455(12) 0.36924(11) 1.000 0.0372(7) d . . .
C1 C Uani 0.48869(17) 0.61990(14) 0.20721(14) 1.000 0.0379(8) d . . .
C2 C Uani 0.4868(2) 0.62129(19) 0.09533(16) 1.000 0.0569(10) d . . .
C3 C Uani 0.4039(2) 0.58722(19) 0.11386(17) 1.000 0.0585(11) d . . .
C4 C Uani 0.64531(18) 0.66163(16) 0.15362(13) 1.000 0.0429(9) d . . .
C5 C Uani 0.67146(19) 0.73316(17) 0.16414(13) 1.000 0.0432(9) d . . .
C6 C Uani 0.7744(2) 0.75050(19) 0.16247(14) 1.000 0.0530(10) d . . .
C7 C Uani 0.8455(2) 0.6987(2) 0.15146(16) 1.000 0.0623(13) d . . .
C8 C Uani 0.8177(2) 0.6288(2) 0.14190(18) 1.000 0.0666(13) d . . .
C9 C Uani 0.7160(2) 0.60778(19) 0.14322(16) 1.000 0.0563(11) d . . .
C10 C Uani 0.5924(2) 0.79029(17) 0.17242(15) 1.000 0.0500(10) d . . .
C11 C Uani 0.6229(3) 0.8488(2) 0.22115(15) 1.000 0.0675(11) d . . .
C12 C Uani 0.5651(2) 0.82335(18) 0.10604(16) 1.000 0.0593(11) d . . .
C13 C Uani 0.6864(2) 0.5304(2) 0.1321(2) 1.000 0.0682(13) d . . .
C14 C Uani 0.7102(3) 0.5055(3) 0.0625(2) 1.000 0.0922(17) d . . .
C15 C Uani 0.7351(3) 0.4807(2) 0.1832(2) 1.000 0.0746(14) d . . .
C16 C Uani 0.3238(6) 0.5509(4) 0.2295(4) 0.557(16) 0.0310(18) d DUP A 1
C16B C Uani 0.3322(7) 0.5488(5) 0.2084(5) 0.443(16) 0.0257(18) d DUP A 2
C17 C Uani 0.3499(5) 0.4904(4) 0.2668(5) 0.557(16) 0.0334(16) d DUP A 1
C17B C Uani 0.3601(5) 0.4861(4) 0.2410(5) 0.443(16) 0.0257(14) d DUP A 2
C18 C Uani 0.2741(5) 0.4588(4) 0.3029(5) 0.557(16) 0.0382(19) d DUP A 1
C18B C Uani 0.2881(6) 0.4509(4) 0.2772(5) 0.443(16) 0.0257(16) d DUP A 2
C19 C Uani 0.1770(5) 0.4857(5) 0.3016(5) 0.557(16) 0.0403(19) d DUP A 1
C19B C Uani 0.1891(6) 0.4758(5) 0.2793(5) 0.443(16) 0.0276(19) d DUP A 2
C20 C Uani 0.1536(7) 0.5444(5) 0.2639(5) 0.557(16) 0.0377(19) d DUP A 1
C20B C Uani 0.1617(8) 0.5355(6) 0.2445(5) 0.443(16) 0.0277(18) d DUP A 2
C21 C Uani 0.2251(7) 0.5794(5) 0.2268(4) 0.557(16) 0.0355(19) d DUP A 1
C21B C Uani 0.2323(8) 0.5736(6) 0.2089(5) 0.443(16) 0.0291(18) d DUP A 2
C22 C Uani 0.4553(4) 0.4563(3) 0.2642(5) 0.557(16) 0.0406(18) d DUP A 1
C22B C Uani 0.4652(5) 0.4531(4) 0.2321(6) 0.443(16) 0.0294(18) d DUP A 2
C23 C Uani 0.4905(6) 0.4248(6) 0.3297(7) 0.557(16) 0.076(3) d DUP A 1
C23B C Uani 0.5008(5) 0.4097(4) 0.2908(6) 0.443(16) 0.042(2) d DUP A 2
C24 C Uani 0.4575(6) 0.4002(6) 0.2104(8) 0.557(16) 0.085(4) d DUP A 1
C24B C Uani 0.4636(6) 0.4079(5) 0.1701(6) 0.443(16) 0.053(3) d DUP A 2
C25 C Uani 0.1944(8) 0.6456(5) 0.1863(5) 0.557(16) 0.038(2) d DUP A 1
C25B C Uani 0.1965(10) 0.6367(7) 0.1673(6) 0.443(16) 0.034(2) d DUP A 2
C26 C Uani 0.1356(11) 0.6244(7) 0.1233(5) 0.557(16) 0.054(3) d DUP A 1
C26B C Uani 0.1433(12) 0.6106(9) 0.1043(7) 0.443(16) 0.049(3) d DUP A 2
C27 C Uani 0.1272(11) 0.6978(7) 0.2247(6) 0.557(16) 0.048(3) d DUP A 1
C27B C Uani 0.1273(12) 0.6865(8) 0.2047(7) 0.443(16) 0.038(3) d DUP A 2
C28 C Uani 0.3384(2) 0.79177(19) 0.28671(14) 1.000 0.0531(10) d . . .
C29 C Uani 0.3021(4) 0.7118(5) 0.4219(3) 0.591(12) 0.058(2) d DUP B 1
C29B C Uani 0.2952(6) 0.7311(6) 0.4170(4) 0.409(12) 0.047(3) d DUP B 2
C30 C Uani 0.2768(9) 0.6458(6) 0.3784(5) 0.591(12) 0.073(3) d DUP B 1
C30B C Uani 0.2971(10) 0.6540(7) 0.3893(6) 0.409(12) 0.046(3) d DUP B 2
C31 C Uani 0.2017(5) 0.7486(5) 0.4393(5) 0.591(12) 0.085(3) d DUP B 1
C31B C Uani 0.1870(5) 0.7612(6) 0.4069(5) 0.409(12) 0.053(3) d DUP B 2
C32 C Uani 0.3513(4) 0.6849(5) 0.4860(3) 0.591(12) 0.0513(19) d DUP B 1
C32B C Uani 0.3170(7) 0.7276(7) 0.4911(3) 0.409(12) 0.052(3) d DUP B 2
C33 C Uani 0.4142(2) 0.87126(18) 0.40859(15) 1.000 0.0546(10) d . . .
C34 C Uani 0.3174(3) 0.9179(2) 0.4052(2) 1.000 0.0779(15) d . . .
C35 C Uani 0.4520(3) 0.8679(2) 0.48059(18) 1.000 0.0769(16) d . . .
C36 C Uani 0.4941(2) 0.90959(19) 0.36893(18) 1.000 0.0602(11) d . . .
C37 C Uani 0.8774(3) 0.6246(3) 0.3669(2) 0.566(2) 0.0451(16) d DUP . 1
C37B C Uani 0.6992(3) 0.6313(3) 0.5116(2) 0.434(2) 0.0364(14) d DUP . 2
C38 C Uani 0.8642(4) 0.5820(4) 0.3017(2) 0.566(2) 0.0453(18) d DUP . 1
C38B C Uani 0.6741(5) 0.5529(3) 0.5297(3) 0.434(2) 0.0479(19) d DUP . 2
C39 C Uani 0.9625(3) 0.5860(3) 0.4083(3) 0.566(2) 0.0561(18) d DUP . 1
C39B C Uani 0.5993(5) 0.6750(4) 0.5220(3) 0.434(2) 0.047(2) d DUP . 2
C40 C Uani 0.9153(4) 0.7013(3) 0.3487(3) 0.566(2) 0.062(2) d DUP . 1
C40B C Uani 0.7781(5) 0.6591(4) 0.5646(3) 0.434(2) 0.0508(19) d DUP . 2
C41 C Uani 0.7119(3) 0.5379(2) 0.44628(19) 0.566(2) 0.0386(14) d DUP . 1
C41B C Uani 0.8082(4) 0.7337(2) 0.4095(2) 0.434(2) 0.0378(12) d DUP . 2
C42 C Uani 0.7644(5) 0.5222(3) 0.5115(2) 0.566(2) 0.0626(19) d DUP . 1
C42B C Uani 0.8057(5) 0.7505(4) 0.3365(3) 0.434(2) 0.056(2) d DUP . 2
C43 C Uani 0.7309(4) 0.4785(3) 0.3974(3) 0.566(2) 0.0433(19) d DUP . 1
C43B C Uani 0.9149(4) 0.7398(4) 0.4377(4) 0.434(2) 0.055(2) d DUP . 2
C44 C Uani 0.5948(4) 0.5376(3) 0.4571(3) 0.566(2) 0.0549(19) d DUP . 1
C44B C Uani 0.7455(9) 0.7932(5) 0.4444(6) 0.434(2) 0.052(2) d DUP . 2
C45 C Uani 0.7435(3) 0.7049(2) 0.4728(2) 0.566(2) 0.0450(14) d DUP . 1
C45B C Uani 0.8333(3) 0.5642(3) 0.3989(3) 0.434(2) 0.0412(14) d DUP . 2
C46 C Uani 0.6521(4) 0.6974(3) 0.5165(2) 0.566(2) 0.0442(17) d DUP . 1
C46B C Uani 0.7710(6) 0.4960(4) 0.3904(4) 0.434(2) 0.049(2) d DUP . 2
C47 C Uani 0.8389(4) 0.7065(3) 0.5187(3) 0.566(2) 0.066(2) d DUP . 1
C47B C Uani 0.9178(5) 0.5480(4) 0.4509(4) 0.434(2) 0.065(2) d DUP . 2
C48 C Uani 0.7354(8) 0.7788(4) 0.4353(5) 0.566(2) 0.061(3) d DUP . 1
C48B C Uani 0.8813(6) 0.5829(5) 0.3310(4) 0.434(2) 0.056(3) d DUP . 2
H2 H Uiso 0.50660 0.62978 0.05144 1.000 0.0680 c RU . .
H3 H Uiso 0.35343 0.56741 0.08525 1.000 0.0700 c RU . .
H6 H Uiso 0.79528 0.79862 0.16902 1.000 0.0630 c RU . .
H7 H Uiso 0.91506 0.71141 0.15045 1.000 0.0750 c RU . .
H8 H Uiso 0.86841 0.59395 0.13424 1.000 0.0800 c RU . .
H10 H Uiso 0.53017 0.76667 0.18915 1.000 0.0600 c RU . .
H11A H Uiso 0.68238 0.87414 0.20517 1.000 0.1010 c RU . .
H11B H Uiso 0.63914 0.82724 0.26399 1.000 0.1010 c RU . .
H11C H Uiso 0.56672 0.88252 0.22560 1.000 0.1010 c RU . .
H12A H Uiso 0.62560 0.84497 0.08738 1.000 0.0890 c RU . .
H12B H Uiso 0.51329 0.86019 0.11171 1.000 0.0890 c RU . .
H12C H Uiso 0.53886 0.78619 0.07631 1.000 0.0890 c RU . .
H13 H Uiso 0.61142 0.52702 0.13697 1.000 0.0820 c RU . .
H14A H Uiso 0.67913 0.53843 0.03048 1.000 0.1380 c RU . .
H14B H Uiso 0.68286 0.45732 0.05542 1.000 0.1380 c RU . .
H14C H Uiso 0.78367 0.50479 0.05705 1.000 0.1380 c RU . .
H15A H Uiso 0.71345 0.43138 0.17457 1.000 0.1120 c RU . .
H15B H Uiso 0.71412 0.49493 0.22721 1.000 0.1120 c RU . .
H15C H Uiso 0.80898 0.48376 0.18079 1.000 0.1120 c RU . .
H18 H Uiso 0.28935 0.41784 0.32896 0.557(16) 0.0460 c RUP A 1
H18B H Uiso 0.30661 0.40898 0.30093 0.443(16) 0.0310 c RUP A 2
H19 H Uiso 0.12617 0.46360 0.32691 0.557(16) 0.0490 c RUP A 1
H19B H Uiso 0.14062 0.45143 0.30485 0.443(16) 0.0330 c RUP A 2
H20 H Uiso 0.08597 0.56170 0.26317 0.557(16) 0.0450 c RUP A 1
H20B H Uiso 0.09335 0.55128 0.24462 0.443(16) 0.0330 c RUP A 2
H22 H Uiso 0.50428 0.49475 0.25242 0.557(16) 0.0480 c RUP A 1
H22B H Uiso 0.51447 0.49296 0.22590 0.443(16) 0.0350 c RUP A 2
H23A H Uiso 0.56102 0.40920 0.32673 0.557(16) 0.1140 c RUP A 1
H23B H Uiso 0.44775 0.38380 0.34042 0.557(16) 0.1140 c RUP A 1
H23C H Uiso 0.48522 0.46117 0.36409 0.557(16) 0.1140 c RUP A 1
H23D H Uiso 0.45641 0.36821 0.29595 0.443(16) 0.0630 c RUP A 2
H23E H Uiso 0.49890 0.43936 0.33042 0.443(16) 0.0630 c RUP A 2
H23F H Uiso 0.57033 0.39336 0.28409 0.443(16) 0.0630 c RUP A 2
H24A H Uiso 0.43835 0.42221 0.16826 0.557(16) 0.1270 c RUP A 1
H24B H Uiso 0.40962 0.36193 0.22041 0.557(16) 0.1270 c RUP A 1
H24C H Uiso 0.52592 0.38033 0.20792 0.557(16) 0.1270 c RUP A 1
H24D H Uiso 0.44556 0.43802 0.13223 0.443(16) 0.0790 c RUP A 2
H24E H Uiso 0.41342 0.36968 0.17420 0.443(16) 0.0790 c RUP A 2
H24F H Uiso 0.53067 0.38697 0.16401 0.443(16) 0.0790 c RUP A 2
H25 H Uiso 0.25734 0.67141 0.17366 0.557(16) 0.0460 c RUP A 1
H25B H Uiso 0.25760 0.66457 0.15454 0.443(16) 0.0410 c RUP A 2
H26A H Uiso 0.11433 0.66758 0.09949 0.557(16) 0.0820 c RUP A 1
H26B H Uiso 0.07572 0.59651 0.13479 0.557(16) 0.0820 c RUP A 1
H26C H Uiso 0.17919 0.59552 0.09541 0.557(16) 0.0820 c RUP A 1
H26D H Uiso 0.12268 0.65189 0.07746 0.443(16) 0.0740 c RUP A 2
H26E H Uiso 0.08335 0.58271 0.11546 0.443(16) 0.0740 c RUP A 2
H26F H Uiso 0.18975 0.58065 0.07946 0.443(16) 0.0740 c RUP A 2
H27A H Uiso 0.11823 0.74205 0.19939 0.557(16) 0.0720 c RUP A 1
H27B H Uiso 0.15980 0.70876 0.26722 0.557(16) 0.0720 c RUP A 1
H27C H Uiso 0.06105 0.67581 0.23169 0.557(16) 0.0720 c RUP A 1
H27D H Uiso 0.11710 0.73075 0.17960 0.443(16) 0.0570 c RUP A 2
H27E H Uiso 0.15832 0.69774 0.24762 0.443(16) 0.0570 c RUP A 2
H27F H Uiso 0.06178 0.66313 0.21088 0.443(16) 0.0570 c RUP A 2
H28A H Uiso 0.38360 0.82271 0.26193 1.000 0.0790 c RU . .
H28B H Uiso 0.27165 0.81436 0.28936 1.000 0.0790 c RU . .
H28C H Uiso 0.33159 0.74553 0.26442 1.000 0.0790 c RU . .
H30A H Uiso 0.24065 0.66135 0.33835 0.591(12) 0.1080 c RUP B 1
H30B H Uiso 0.23402 0.61273 0.40279 0.591(12) 0.1080 c RUP B 1
H30C H Uiso 0.33965 0.62163 0.36672 0.591(12) 0.1080 c RUP B 1
H30D H Uiso 0.29281 0.65562 0.34123 0.409(12) 0.0690 c RUP B 2
H30E H Uiso 0.23948 0.62706 0.40597 0.409(12) 0.0690 c RUP B 2
H30F H Uiso 0.36037 0.63051 0.40329 0.409(12) 0.0690 c RUP B 2
H31A H Uiso 0.16951 0.76800 0.39923 0.591(12) 0.1280 c RUP B 1
H31B H Uiso 0.21539 0.78751 0.47043 0.591(12) 0.1280 c RUP B 1
H31C H Uiso 0.15637 0.71366 0.45915 0.591(12) 0.1280 c RUP B 1
H31D H Uiso 0.17112 0.76494 0.35978 0.409(12) 0.0800 c RUP B 2
H31E H Uiso 0.18294 0.80861 0.42712 0.409(12) 0.0800 c RUP B 2
H31F H Uiso 0.13841 0.72905 0.42743 0.409(12) 0.0800 c RUP B 2
H32A H Uiso 0.41323 0.65852 0.47627 0.591(12) 0.0770 c RUP B 1
H32B H Uiso 0.30405 0.65327 0.50841 0.591(12) 0.0770 c RUP B 1
H32C H Uiso 0.36802 0.72573 0.51440 0.591(12) 0.0770 c RUP B 1
H32D H Uiso 0.38656 0.71104 0.49912 0.409(12) 0.0780 c RUP B 2
H32E H Uiso 0.26968 0.69420 0.51124 0.409(12) 0.0780 c RUP B 2
H32F H Uiso 0.30866 0.77519 0.51028 0.409(12) 0.0780 c RUP B 2
H34A H Uiso 0.29348 0.92191 0.35946 1.000 0.1170 c RU . .
H34B H Uiso 0.33275 0.96559 0.42265 1.000 0.1170 c RU . .
H34C H Uiso 0.26468 0.89563 0.43147 1.000 0.1170 c RU . .
H35A H Uiso 0.51252 0.83769 0.48381 1.000 0.1150 c RU . .
H35B H Uiso 0.39890 0.84779 0.50784 1.000 0.1150 c RU . .
H35C H Uiso 0.46879 0.91625 0.49598 1.000 0.1150 c RU . .
H36A H Uiso 0.46981 0.91490 0.32335 1.000 0.0900 c RU . .
H36B H Uiso 0.55688 0.88162 0.36997 1.000 0.0900 c RU . .
H36C H Uiso 0.50714 0.95692 0.38796 1.000 0.0900 c RU . .
H38A H Uiso 0.80607 0.60087 0.27648 0.566(2) 0.0680 c RUP . 1
H38B H Uiso 0.85260 0.53140 0.31172 0.566(2) 0.0680 c RUP . 1
H38C H Uiso 0.92551 0.58668 0.27589 0.566(2) 0.0680 c RUP . 1
H38D H Uiso 0.73697 0.52711 0.54019 0.434(2) 0.0720 c RUP . 2
H38E H Uiso 0.63916 0.52980 0.49239 0.434(2) 0.0720 c RUP . 2
H38F H Uiso 0.63031 0.55226 0.56790 0.434(2) 0.0720 c RUP . 2
H39A H Uiso 0.94333 0.53601 0.41522 0.566(2) 0.0840 c RUP . 1
H39B H Uiso 0.97112 0.60992 0.45087 0.566(2) 0.0840 c RUP . 1
H39C H Uiso 1.02624 0.58792 0.38466 0.566(2) 0.0840 c RUP . 1
H39D H Uiso 0.54543 0.65636 0.49288 0.434(2) 0.0710 c RUP . 2
H39E H Uiso 0.61122 0.72550 0.51179 0.434(2) 0.0710 c RUP . 2
H39F H Uiso 0.57888 0.67056 0.56780 0.434(2) 0.0710 c RUP . 2
H40A H Uiso 0.97507 0.69739 0.32125 0.566(2) 0.0930 c RUP . 1
H40B H Uiso 0.93297 0.72758 0.38893 0.566(2) 0.0930 c RUP . 1
H40C H Uiso 0.86150 0.72677 0.32438 0.566(2) 0.0930 c RUP . 1
H40D H Uiso 0.75251 0.65018 0.60862 0.434(2) 0.0760 c RUP . 2
H40E H Uiso 0.78862 0.71054 0.55862 0.434(2) 0.0760 c RUP . 2
H40F H Uiso 0.84256 0.63393 0.55952 0.434(2) 0.0760 c RUP . 2
H42A H Uiso 0.73243 0.48077 0.53194 0.566(2) 0.0940 c RUP . 1
H42B H Uiso 0.75863 0.56383 0.54043 0.566(2) 0.0940 c RUP . 1
H42C H Uiso 0.83600 0.51190 0.50438 0.566(2) 0.0940 c RUP . 1
H42D H Uiso 0.83146 0.79901 0.32958 0.434(2) 0.0830 c RUP . 2
H42E H Uiso 0.73591 0.74726 0.31940 0.434(2) 0.0830 c RUP . 2
H42F H Uiso 0.84819 0.71618 0.31342 0.434(2) 0.0830 c RUP . 2
H43A H Uiso 0.80403 0.47175 0.39293 0.566(2) 0.0650 c RUP . 1
H43B H Uiso 0.70061 0.49132 0.35457 0.566(2) 0.0650 c RUP . 1
H43C H Uiso 0.70046 0.43403 0.41295 0.566(2) 0.0650 c RUP . 1
H43D H Uiso 0.95751 0.70269 0.41849 0.434(2) 0.0830 c RUP . 2
H43E H Uiso 0.91386 0.73351 0.48549 0.434(2) 0.0830 c RUP . 2
H43F H Uiso 0.94243 0.78699 0.42742 0.434(2) 0.0830 c RUP . 2
H44A H Uiso 0.57438 0.49093 0.47415 0.566(2) 0.0830 c RUP . 1
H44B H Uiso 0.55914 0.54675 0.41517 0.566(2) 0.0830 c RUP . 1
H44C H Uiso 0.57765 0.57499 0.48867 0.566(2) 0.0830 c RUP . 1
H44D H Uiso 0.77559 0.84009 0.43571 0.434(2) 0.0780 c RUP . 2
H44E H Uiso 0.74620 0.78441 0.49183 0.434(2) 0.0780 c RUP . 2
H44F H Uiso 0.67547 0.79247 0.42737 0.434(2) 0.0780 c RUP . 2
H46A H Uiso 0.65451 0.65101 0.53874 0.566(2) 0.0660 c RUP . 1
H46B H Uiso 0.58985 0.70073 0.48948 0.566(2) 0.0660 c RUP . 1
H46C H Uiso 0.65302 0.73577 0.54927 0.566(2) 0.0660 c RUP . 1
H46D H Uiso 0.81178 0.45943 0.36890 0.434(2) 0.0740 c RUP . 2
H46E H Uiso 0.71045 0.50613 0.36325 0.434(2) 0.0740 c RUP . 2
H46F H Uiso 0.75069 0.47861 0.43356 0.434(2) 0.0740 c RUP . 2
H47A H Uiso 0.82981 0.74239 0.55319 0.566(2) 0.0990 c RUP . 1
H47B H Uiso 0.89834 0.71883 0.49309 0.566(2) 0.0990 c RUP . 1
H47C H Uiso 0.84885 0.65940 0.53890 0.566(2) 0.0990 c RUP . 1
H47D H Uiso 0.88727 0.52974 0.49098 0.434(2) 0.0970 c RUP . 2
H47E H Uiso 0.95552 0.59185 0.46098 0.434(2) 0.0970 c RUP . 2
H47F H Uiso 0.96401 0.51197 0.43351 0.434(2) 0.0970 c RUP . 2
H48A H Uiso 0.67345 0.77959 0.40794 0.566(2) 0.0920 c RUP . 1
H48B H Uiso 0.79436 0.78474 0.40744 0.566(2) 0.0920 c RUP . 1
H48C H Uiso 0.73355 0.81786 0.46734 0.566(2) 0.0920 c RUP . 1
H48D H Uiso 0.92091 0.54209 0.31582 0.434(2) 0.0840 c RUP . 2
H48E H Uiso 0.92560 0.62465 0.33627 0.434(2) 0.0840 c RUP . 2
H48F H Uiso 0.82728 0.59365 0.29874 0.434(2) 0.0840 c RUP . 2


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O1 1.618(3) . . yes
Si1 N1 1.623(2) . . yes
Si1 N4 1.574(2) . . yes
Si1 O1B 1.620(4) . . yes
Si2 O1 1.651(5) . . yes
Si2 C37 1.919(6) . . yes
Si2 C41 1.941(5) . . yes
Si2 C45 1.890(5) . . yes
Si2B C41B 1.939(7) . . yes
Si2B C45B 1.904(7) . . yes
Si2B O1B 1.655(6) . . yes
Si2B C37B 1.907(6) . . yes
Si3 C29B 1.818(9) . . yes
Si3 C29 2.008(7) . . yes
Si3 C33 1.917(3) . . yes
Si3 N4 1.693(2) . . yes
Si3 C28 1.890(3) . . yes
N1 C1 1.275(4) . . yes
N2 C1 1.385(3) . . yes
N2 C3 1.393(4) . . yes
N2 C16 1.578(8) . . yes
N2 C16B 1.287(10) . . yes
N3 C1 1.381(3) . . yes
N3 C2 1.394(4) . . yes
N3 C4 1.445(3) . . yes
C2 C3 1.329(4) . . no
C4 C5 1.397(4) . . no
C4 C9 1.393(4) . . no
C5 C6 1.399(4) . . no
C5 C10 1.506(4) . . no
C6 C7 1.372(5) . . no
C7 C8 1.371(5) . . no
C8 C9 1.401(4) . . no
C9 C13 1.515(5) . . no
C10 C11 1.525(5) . . no
C10 C12 1.522(4) . . no
C13 C14 1.531(6) . . no
C13 C15 1.526(5) . . no
C16 C17 1.402(11) . . no
C16 C21 1.409(12) . . no
C16B C17B 1.393(13) . . no
C16B C21B 1.399(14) . . no
C17 C18 1.388(11) . . no
C17 C22 1.534(9) . . no
C17B C18B 1.383(12) . . no
C17B C22B 1.534(10) . . no
C18 C19 1.378(10) . . no
C18B C19B 1.390(11) . . no
C19 C20 1.371(14) . . no
C19B C20B 1.367(14) . . no
C20 C21 1.387(13) . . no
C20B C21B 1.391(15) . . no
C21 C25 1.537(13) . . no
C21B C25B 1.522(17) . . no
C22 C23 1.521(16) . . no
C22 C24 1.518(16) . . no
C22B C23B 1.511(15) . . no
C22B C24B 1.519(16) . . no
C25 C26 1.536(15) . . no
C25 C27 1.544(17) . . no
C25B C26B 1.528(19) . . no
C25B C27B 1.52(2) . . no
C29 C30 1.551(14) . . no
C29 C31 1.543(10) . . no
C29 C32 1.530(9) . . no
C29B C30B 1.549(17) . . no
C29B C31B 1.546(11) . . no
C29B C32B 1.531(10) . . no
C33 C34 1.548(5) . . no
C33 C35 1.539(5) . . no
C33 C36 1.523(4) . . no
C37 C38 1.555(7) . . no
C37 C39 1.566(7) . . no
C37 C40 1.567(8) . . no
C37B C39B 1.571(8) . . no
C37B C40B 1.571(8) . . no
C37B C38B 1.550(8) . . no
C41 C44 1.567(7) . . no
C41 C42 1.513(6) . . no
C41 C43 1.516(7) . . no
C41B C43B 1.514(8) . . no
C41B C44B 1.567(12) . . no
C41B C42B 1.519(7) . . no
C45 C48 1.582(9) . . no
C45 C46 1.523(6) . . no
C45 C47 1.552(7) . . no
C45B C46B 1.526(9) . . no
C45B C47B 1.551(9) . . no
C45B C48B 1.573(10) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . no
C10 H10 1.0000 . . no
C11 H11A 0.9800 . . no
C11 H11B 0.9800 . . no
C11 H11C 0.9800 . . no
C12 H12A 0.9800 . . no
C12 H12B 0.9800 . . no
C12 H12C 0.9800 . . no
C13 H13 1.0000 . . no
C14 H14A 0.9800 . . no
C14 H14B 0.9800 . . no
C14 H14C 0.9800 . . no
C15 H15A 0.9800 . . no
C15 H15B 0.9800 . . no
C15 H15C 0.9800 . . no
C18 H18 0.9500 . . no
C18B H18B 0.9500 . . no
C19 H19 0.9500 . . no
C19B H19B 0.9500 . . no
C20 H20 0.9500 . . no
C20B H20B 0.9500 . . no
C22 H22 1.0000 . . no
C22B H22B 1.0000 . . no
C23 H23B 0.9800 . . no
C23 H23A 0.9800 . . no
C23 H23C 0.9800 . . no
C23B H23F 0.9800 . . no
C23B H23D 0.9800 . . no
C23B H23E 0.9800 . . no
C24 H24B 0.9800 . . no
C24 H24A 0.9800 . . no
C24 H24C 0.9800 . . no
C24B H24F 0.9800 . . no
C24B H24E 0.9800 . . no
C24B H24D 0.9800 . . no
C25 H25 1.0000 . . no
C25B H25B 1.0000 . . no
C26 H26B 0.9800 . . no
C26 H26A 0.9800 . . no
C26 H26C 0.9800 . . no
C26B H26F 0.9800 . . no
C26B H26D 0.9800 . . no
C26B H26E 0.9800 . . no
C27 H27B 0.9800 . . no
C27 H27A 0.9800 . . no
C27 H27C 0.9800 . . no
C27B H27F 0.9800 . . no
C27B H27E 0.9800 . . no
C27B H27D 0.9800 . . no
C28 H28C 0.9800 . . no
C28 H28B 0.9800 . . no
C28 H28A 0.9800 . . no
C30 H30C 0.9800 . . no
C30 H30B 0.9800 . . no
C30 H30A 0.9800 . . no
C30B H30F 0.9800 . . no
C30B H30D 0.9800 . . no
C30B H30E 0.9800 . . no
C31 H31C 0.9800 . . no
C31 H31B 0.9800 . . no
C31 H31A 0.9800 . . no
C31B H31F 0.9800 . . no
C31B H31D 0.9800 . . no
C31B H31E 0.9800 . . no
C32 H32B 0.9800 . . no
C32 H32C 0.9800 . . no
C32 H32A 0.9800 . . no
C32B H32F 0.9800 . . no
C32B H32E 0.9800 . . no
C32B H32D 0.9800 . . no
C34 H34B 0.9800 . . no
C34 H34C 0.9800 . . no
C34 H34A 0.9800 . . no
C35 H35A 0.9800 . . no
C35 H35B 0.9800 . . no
C35 H35C 0.9800 . . no
C36 H36B 0.9800 . . no
C36 H36C 0.9800 . . no
C36 H36A 0.9800 . . no
C38 H38C 0.9800 . . no
C38 H38A 0.9800 . . no
C38 H38B 0.9800 . . no
C38B H38D 0.9800 . . no
C38B H38E 0.9800 . . no
C38B H38F 0.9800 . . no
C39 H39B 0.9800 . . no
C39 H39C 0.9800 . . no
C39 H39A 0.9800 . . no
C39B H39D 0.9800 . . no
C39B H39E 0.9800 . . no
C39B H39F 0.9800 . . no
C40 H40B 0.9800 . . no
C40 H40C 0.9800 . . no
C40 H40A 0.9800 . . no
C40B H40D 0.9800 . . no
C40B H40E 0.9800 . . no
C40B H40F 0.9800 . . no
C42 H42B 0.9800 . . no
C42 H42C 0.9800 . . no
C42 H42A 0.9800 . . no
C42B H42D 0.9800 . . no
C42B H42E 0.9800 . . no
C42B H42F 0.9800 . . no
C43 H43C 0.9800 . . no
C43 H43A 0.9800 . . no
C43 H43B 0.9800 . . no
C43B H43D 0.9800 . . no
C43B H43E 0.9800 . . no
C43B H43F 0.9800 . . no
C44 H44A 0.9800 . . no
C44 H44B 0.9800 . . no
C44 H44C 0.9800 . . no
C44B H44D 0.9800 . . no
C44B H44E 0.9800 . . no
C44B H44F 0.9800 . . no
C46 H46A 0.9800 . . no
C46 H46C 0.9800 . . no
C46 H46B 0.9800 . . no
C46B H46E 0.9800 . . no
C46B H46D 0.9800 . . no
C46B H46F 0.9800 . . no
C47 H47B 0.9800 . . no
C47 H47C 0.9800 . . no
C47 H47A 0.9800 . . no
C47B H47D 0.9800 . . no
C47B H47E 0.9800 . . no
C47B H47F 0.9800 . . no
C48 H48B 0.9800 . . no
C48 H48C 0.9800 . . no
C48 H48A 0.9800 . . no
C48B H48D 0.9800 . . no
C48B H48E 0.9800 . . no
C48B H48F 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Si1 N1 106.99(14) . . . yes
O1 Si1 N4 122.16(15) . . . yes
N1 Si1 N4 130.68(11) . . . yes
O1B Si1 N1 117.5(2) . . . yes
O1B Si1 N4 110.12(19) . . . yes
O1 Si2 C37 102.7(2) . . . yes
O1 Si2 C41 103.6(3) . . . yes
O1 Si2 C45 110.9(3) . . . yes
C37 Si2 C41 111.5(3) . . . yes
C37 Si2 C45 114.0(3) . . . yes
C41 Si2 C45 113.1(2) . . . yes
C41B Si2B C45B 112.6(3) . . . yes
O1B Si2B C45B 105.9(3) . . . yes
O1B Si2B C37B 105.5(3) . . . yes
O1B Si2B C41B 106.3(3) . . . yes
C37B Si2B C41B 112.3(3) . . . yes
C37B Si2B C45B 113.6(3) . . . yes
N4 Si3 C29 105.1(2) . . . yes
N4 Si3 C28 110.34(12) . . . yes
C29B Si3 C33 110.2(3) . . . yes
N4 Si3 C33 109.17(11) . . . yes
N4 Si3 C29B 115.1(3) . . . yes
C28 Si3 C29 109.25(19) . . . yes
C28 Si3 C33 106.10(15) . . . yes
C28 Si3 C29B 105.6(3) . . . yes
C29 Si3 C33 116.9(2) . . . yes
Si1 O1 Si2 143.6(3) . . . yes
Si1 O1B Si2B 153.5(4) . . . yes
Si1 N1 C1 153.9(2) . . . yes
C1 N2 C3 109.4(2) . . . yes
C1 N2 C16 121.0(4) . . . yes
C3 N2 C16 129.6(4) . . . yes
C3 N2 C16B 116.5(5) . . . yes
C1 N2 C16B 133.8(5) . . . yes
C1 N3 C2 110.3(2) . . . yes
C2 N3 C4 123.4(2) . . . yes
C1 N3 C4 123.3(2) . . . yes
Si1 N4 Si3 139.41(14) . . . yes
N1 C1 N2 127.4(2) . . . yes
N1 C1 N3 128.1(2) . . . yes
N2 C1 N3 104.5(2) . . . yes
N3 C2 C3 107.3(3) . . . yes
N2 C3 C2 108.6(3) . . . yes
N3 C4 C5 118.6(2) . . . yes
N3 C4 C9 117.9(3) . . . yes
C5 C4 C9 123.5(2) . . . no
C4 C5 C6 117.1(3) . . . no
C4 C5 C10 121.8(2) . . . no
C6 C5 C10 121.0(3) . . . no
C5 C6 C7 120.7(3) . . . no
C6 C7 C8 121.0(3) . . . no
C7 C8 C9 121.3(3) . . . no
C4 C9 C8 116.5(3) . . . no
C4 C9 C13 122.8(2) . . . no
C8 C9 C13 120.7(3) . . . no
C5 C10 C11 114.1(3) . . . no
C5 C10 C12 109.9(2) . . . no
C11 C10 C12 109.9(3) . . . no
C9 C13 C14 111.8(3) . . . no
C9 C13 C15 112.1(3) . . . no
C14 C13 C15 110.7(3) . . . no
N2 C16 C17 120.1(6) . . . yes
N2 C16 C21 116.7(6) . . . yes
C17 C16 C21 122.9(7) . . . no
N2 C16B C21B 121.6(8) . . . yes
C17B C16B C21B 121.0(9) . . . no
N2 C16B C17B 117.2(7) . . . yes
C18 C17 C22 120.5(7) . . . no
C16 C17 C22 122.0(7) . . . no
C16 C17 C18 117.4(7) . . . no
C16B C17B C22B 120.9(8) . . . no
C18B C17B C22B 120.4(7) . . . no
C16B C17B C18B 118.5(7) . . . no
C17 C18 C19 121.1(8) . . . no
C17B C18B C19B 121.1(8) . . . no
C18 C19 C20 120.1(8) . . . no
C18B C19B C20B 119.7(9) . . . no
C19 C20 C21 122.4(8) . . . no
C19B C20B C21B 121.1(10) . . . no
C20 C21 C25 119.9(8) . . . no
C16 C21 C25 124.0(8) . . . no
C16 C21 C20 116.2(8) . . . no
C20B C21B C25B 119.0(10) . . . no
C16B C21B C25B 122.3(10) . . . no
C16B C21B C20B 118.5(10) . . . no
C23 C22 C24 110.8(8) . . . no
C17 C22 C24 110.2(7) . . . no
C17 C22 C23 113.0(8) . . . no
C23B C22B C24B 110.9(7) . . . no
C17B C22B C24B 109.1(7) . . . no
C17B C22B C23B 112.9(8) . . . no
C21 C25 C26 111.2(8) . . . no
C21 C25 C27 112.7(8) . . . no
C26 C25 C27 107.5(10) . . . no
C21B C25B C26B 110.5(11) . . . no
C26B C25B C27B 110.2(12) . . . no
C21B C25B C27B 112.3(10) . . . no
Si3 C29 C32 112.6(4) . . . yes
C30 C29 C31 108.1(7) . . . no
Si3 C29 C31 111.6(6) . . . yes
C31 C29 C32 107.6(6) . . . no
C30 C29 C32 107.9(8) . . . no
Si3 C29 C30 109.0(5) . . . yes
C31B C29B C32B 107.4(7) . . . no
Si3 C29B C30B 104.3(7) . . . yes
Si3 C29B C31B 115.1(7) . . . yes
Si3 C29B C32B 113.2(6) . . . yes
C30B C29B C31B 108.3(8) . . . no
C30B C29B C32B 108.3(9) . . . no
Si3 C33 C35 111.8(2) . . . yes
Si3 C33 C36 108.9(2) . . . yes
C34 C33 C35 108.4(3) . . . no
C34 C33 C36 107.0(3) . . . no
C35 C33 C36 108.1(3) . . . no
Si3 C33 C34 112.5(2) . . . yes
Si2 C37 C38 110.0(3) . . . yes
Si2 C37 C39 113.4(3) . . . yes
Si2 C37 C40 110.4(4) . . . yes
C38 C37 C39 106.8(4) . . . no
C38 C37 C40 107.3(4) . . . no
C39 C37 C40 108.7(4) . . . no
C38B C37B C40B 107.0(4) . . . no
C39B C37B C40B 106.3(5) . . . no
Si2B C37B C40B 112.0(4) . . . yes
Si2B C37B C38B 112.8(4) . . . yes
Si2B C37B C39B 112.3(4) . . . yes
C38B C37B C39B 106.0(4) . . . no
Si2 C41 C44 108.9(3) . . . yes
Si2 C41 C42 112.3(3) . . . yes
Si2 C41 C43 110.9(3) . . . yes
C43 C41 C44 105.6(4) . . . no
C42 C41 C43 110.8(4) . . . no
C42 C41 C44 108.1(4) . . . no
Si2B C41B C42B 109.9(4) . . . yes
Si2B C41B C44B 110.0(5) . . . yes
C42B C41B C43B 110.8(5) . . . no
C42B C41B C44B 107.3(6) . . . no
C43B C41B C44B 105.8(6) . . . no
Si2B C41B C43B 112.9(4) . . . yes
C46 C45 C48 108.5(5) . . . no
C47 C45 C48 108.6(5) . . . no
Si2 C45 C46 112.0(3) . . . yes
Si2 C45 C47 111.4(3) . . . yes
Si2 C45 C48 109.2(4) . . . yes
C46 C45 C47 107.1(4) . . . no
Si2B C45B C46B 109.8(4) . . . yes
Si2B C45B C47B 112.4(5) . . . yes
Si2B C45B C48B 109.1(5) . . . yes
C46B C45B C47B 107.0(5) . . . no
C46B C45B C48B 108.3(6) . . . no
C47B C45B C48B 110.2(5) . . . no
N3 C2 H2 126.00 . . . no
C3 C2 H2 126.00 . . . no
N2 C3 H3 126.00 . . . no
C2 C3 H3 126.00 . . . no
C5 C6 H6 120.00 . . . no
C7 C6 H6 120.00 . . . no
C6 C7 H7 120.00 . . . no
C8 C7 H7 119.00 . . . no
C7 C8 H8 119.00 . . . no
C9 C8 H8 119.00 . . . no
C5 C10 H10 108.00 . . . no
C11 C10 H10 108.00 . . . no
C12 C10 H10 108.00 . . . no
C10 C11 H11A 109.00 . . . no
C10 C11 H11B 109.00 . . . no
C10 C11 H11C 109.00 . . . no
H11A C11 H11B 109.00 . . . no
H11A C11 H11C 110.00 . . . no
H11B C11 H11C 109.00 . . . no
C10 C12 H12A 109.00 . . . no
C10 C12 H12B 109.00 . . . no
C10 C12 H12C 109.00 . . . no
H12A C12 H12B 109.00 . . . no
H12A C12 H12C 109.00 . . . no
H12B C12 H12C 109.00 . . . no
C9 C13 H13 107.00 . . . no
C14 C13 H13 107.00 . . . no
C15 C13 H13 107.00 . . . no
C13 C14 H14A 109.00 . . . no
C13 C14 H14B 109.00 . . . no
C13 C14 H14C 110.00 . . . no
H14A C14 H14B 109.00 . . . no
H14A C14 H14C 110.00 . . . no
H14B C14 H14C 109.00 . . . no
C13 C15 H15A 110.00 . . . no
C13 C15 H15B 109.00 . . . no
C13 C15 H15C 110.00 . . . no
H15A C15 H15B 109.00 . . . no
H15A C15 H15C 109.00 . . . no
H15B C15 H15C 109.00 . . . no
C17 C18 H18 120.00 . . . no
C19 C18 H18 119.00 . . . no
C17B C18B H18B 119.00 . . . no
C19B C18B H18B 119.00 . . . no
C18 C19 H19 120.00 . . . no
C20 C19 H19 120.00 . . . no
C18B C19B H19B 120.00 . . . no
C20B C19B H19B 120.00 . . . no
C19 C20 H20 119.00 . . . no
C21 C20 H20 119.00 . . . no
C21B C20B H20B 119.00 . . . no
C19B C20B H20B 120.00 . . . no
C24 C22 H22 108.00 . . . no
C23 C22 H22 108.00 . . . no
C17 C22 H22 108.00 . . . no
C23B C22B H22B 108.00 . . . no
C24B C22B H22B 108.00 . . . no
C17B C22B H22B 108.00 . . . no
H23B C23 H23C 109.00 . . . no
H23A C23 H23C 110.00 . . . no
C22 C23 H23A 109.00 . . . no
C22 C23 H23B 109.00 . . . no
C22 C23 H23C 109.00 . . . no
H23A C23 H23B 110.00 . . . no
H23D C23B H23E 110.00 . . . no
H23D C23B H23F 109.00 . . . no
H23E C23B H23F 109.00 . . . no
C22B C23B H23F 109.00 . . . no
C22B C23B H23E 109.00 . . . no
C22B C23B H23D 110.00 . . . no
H24B C24 H24C 110.00 . . . no
H24A C24 H24C 110.00 . . . no
H24A C24 H24B 110.00 . . . no
C22 C24 H24A 109.00 . . . no
C22 C24 H24B 109.00 . . . no
C22 C24 H24C 109.00 . . . no
C22B C24B H24F 109.00 . . . no
C22B C24B H24E 109.00 . . . no
H24D C24B H24E 109.00 . . . no
H24D C24B H24F 110.00 . . . no
H24E C24B H24F 110.00 . . . no
C22B C24B H24D 109.00 . . . no
C27 C25 H25 108.00 . . . no
C26 C25 H25 108.00 . . . no
C21 C25 H25 108.00 . . . no
C26B C25B H25B 108.00 . . . no
C27B C25B H25B 108.00 . . . no
C21B C25B H25B 108.00 . . . no
H26B C26 H26C 109.00 . . . no
H26A C26 H26C 109.00 . . . no
C25 C26 H26A 110.00 . . . no
C25 C26 H26B 109.00 . . . no
C25 C26 H26C 109.00 . . . no
H26A C26 H26B 109.00 . . . no
H26D C26B H26E 109.00 . . . no
H26D C26B H26F 109.00 . . . no
H26E C26B H26F 110.00 . . . no
C25B C26B H26F 110.00 . . . no
C25B C26B H26E 110.00 . . . no
C25B C26B H26D 109.00 . . . no
H27B C27 H27C 110.00 . . . no
H27A C27 H27C 109.00 . . . no
H27A C27 H27B 109.00 . . . no
C25 C27 H27A 109.00 . . . no
C25 C27 H27B 109.00 . . . no
C25 C27 H27C 109.00 . . . no
C25B C27B H27F 109.00 . . . no
C25B C27B H27E 110.00 . . . no
C25B C27B H27D 109.00 . . . no
H27D C27B H27E 109.00 . . . no
H27D C27B H27F 109.00 . . . no
H27E C27B H27F 109.00 . . . no
H28B C28 H28C 109.00 . . . no
H28A C28 H28C 109.00 . . . no
H28A C28 H28B 109.00 . . . no
Si3 C28 H28A 109.00 . . . no
Si3 C28 H28B 109.00 . . . no
Si3 C28 H28C 109.00 . . . no
C29 C30 H30C 109.00 . . . no
H30A C30 H30B 109.00 . . . no
H30A C30 H30C 110.00 . . . no
C29 C30 H30B 109.00 . . . no
C29 C30 H30A 109.00 . . . no
H30B C30 H30C 109.00 . . . no
C29B C30B H30D 110.00 . . . no
C29B C30B H30E 109.00 . . . no
H30E C30B H30F 109.00 . . . no
H30D C30B H30F 109.00 . . . no
C29B C30B H30F 109.00 . . . no
H30D C30B H30E 110.00 . . . no
C29 C31 H31C 109.00 . . . no
H31B C31 H31C 110.00 . . . no
H31A C31 H31B 109.00 . . . no
H31A C31 H31C 109.00 . . . no
C29 C31 H31B 109.00 . . . no
C29 C31 H31A 109.00 . . . no
C29B C31B H31D 109.00 . . . no
C29B C31B H31E 109.00 . . . no
C29B C31B H31F 109.00 . . . no
H31D C31B H31E 110.00 . . . no
H31E C31B H31F 109.00 . . . no
H31D C31B H31F 109.00 . . . no
C29 C32 H32C 109.00 . . . no
H32A C32 H32B 109.00 . . . no
H32A C32 H32C 110.00 . . . no
H32B C32 H32C 109.00 . . . no
C29 C32 H32A 109.00 . . . no
C29 C32 H32B 109.00 . . . no
H32D C32B H32F 110.00 . . . no
H32E C32B H32F 110.00 . . . no
C29B C32B H32D 109.00 . . . no
C29B C32B H32E 109.00 . . . no
C29B C32B H32F 109.00 . . . no
H32D C32B H32E 109.00 . . . no
C33 C34 H34B 109.00 . . . no
C33 C34 H34C 109.00 . . . no
H34A C34 H34B 110.00 . . . no
H34A C34 H34C 109.00 . . . no
H34B C34 H34C 109.00 . . . no
C33 C34 H34A 109.00 . . . no
C33 C35 H35B 110.00 . . . no
C33 C35 H35C 109.00 . . . no
C33 C35 H35A 109.00 . . . no
H35A C35 H35C 109.00 . . . no
H35B C35 H35C 109.00 . . . no
H35A C35 H35B 110.00 . . . no
H36A C36 H36B 109.00 . . . no
H36A C36 H36C 109.00 . . . no
C33 C36 H36A 110.00 . . . no
C33 C36 H36B 109.00 . . . no
C33 C36 H36C 109.00 . . . no
H36B C36 H36C 109.00 . . . no
H38B C38 H38C 109.00 . . . no
C37 C38 H38A 110.00 . . . no
C37 C38 H38B 109.00 . . . no
C37 C38 H38C 110.00 . . . no
H38A C38 H38B 109.00 . . . no
H38A C38 H38C 110.00 . . . no
C37B C38B H38D 109.00 . . . no
C37B C38B H38E 109.00 . . . no
C37B C38B H38F 109.00 . . . no
H38D C38B H38E 109.00 . . . no
H38D C38B H38F 110.00 . . . no
H38E C38B H38F 109.00 . . . no
H39A C39 H39C 109.00 . . . no
H39B C39 H39C 110.00 . . . no
C37 C39 H39C 109.00 . . . no
C37 C39 H39A 109.00 . . . no
C37 C39 H39B 109.00 . . . no
H39A C39 H39B 110.00 . . . no
C37B C39B H39F 110.00 . . . no
C37B C39B H39D 110.00 . . . no
C37B C39B H39E 109.00 . . . no
H39E C39B H39F 109.00 . . . no
H39D C39B H39E 109.00 . . . no
H39D C39B H39F 109.00 . . . no
C37 C40 H40A 109.00 . . . no
C37 C40 H40B 109.00 . . . no
C37 C40 H40C 109.00 . . . no
H40A C40 H40B 110.00 . . . no
H40A C40 H40C 109.00 . . . no
H40B C40 H40C 110.00 . . . no
C37B C40B H40D 110.00 . . . no
H40D C40B H40E 110.00 . . . no
C37B C40B H40E 109.00 . . . no
C37B C40B H40F 109.00 . . . no
H40E C40B H40F 109.00 . . . no
H40D C40B H40F 109.00 . . . no
C41 C42 H42B 109.00 . . . no
C41 C42 H42A 109.00 . . . no
H42A C42 H42C 110.00 . . . no
C41 C42 H42C 109.00 . . . no
H42A C42 H42B 109.00 . . . no
H42B C42 H42C 110.00 . . . no
C41B C42B H42E 110.00 . . . no
C41B C42B H42F 109.00 . . . no
H42D C42B H42E 109.00 . . . no
H42D C42B H42F 109.00 . . . no
H42E C42B H42F 110.00 . . . no
C41B C42B H42D 109.00 . . . no
H43B C43 H43C 109.00 . . . no
C41 C43 H43A 109.00 . . . no
C41 C43 H43B 110.00 . . . no
C41 C43 H43C 110.00 . . . no
H43A C43 H43B 109.00 . . . no
H43A C43 H43C 109.00 . . . no
C41B C43B H43D 109.00 . . . no
H43D C43B H43E 109.00 . . . no
C41B C43B H43E 109.00 . . . no
C41B C43B H43F 110.00 . . . no
H43D C43B H43F 109.00 . . . no
H43E C43B H43F 110.00 . . . no
C41 C44 H44A 109.00 . . . no
C41 C44 H44C 109.00 . . . no
H44A C44 H44B 109.00 . . . no
C41 C44 H44B 109.00 . . . no
H44B C44 H44C 109.00 . . . no
H44A C44 H44C 110.00 . . . no
C41B C44B H44E 110.00 . . . no
C41B C44B H44D 109.00 . . . no
H44D C44B H44E 109.00 . . . no
H44D C44B H44F 109.00 . . . no
C41B C44B H44F 110.00 . . . no
H44E C44B H44F 109.00 . . . no
C45 C46 H46A 110.00 . . . no
C45 C46 H46B 109.00 . . . no
H46B C46 H46C 109.00 . . . no
C45 C46 H46C 109.00 . . . no
H46A C46 H46B 109.00 . . . no
H46A C46 H46C 110.00 . . . no
C45B C46B H46E 109.00 . . . no
C45B C46B H46F 110.00 . . . no
H46D C46B H46E 109.00 . . . no
C45B C46B H46D 109.00 . . . no
H46E C46B H46F 109.00 . . . no
H46D C46B H46F 109.00 . . . no
C45 C47 H47B 109.00 . . . no
C45 C47 H47A 109.00 . . . no
H47A C47 H47C 109.00 . . . no
C45 C47 H47C 110.00 . . . no
H47A C47 H47B 109.00 . . . no
H47B C47 H47C 109.00 . . . no
C45B C47B H47D 109.00 . . . no
C45B C47B H47E 110.00 . . . no
H47D C47B H47E 110.00 . . . no
H47D C47B H47F 109.00 . . . no
C45B C47B H47F 109.00 . . . no
H47E C47B H47F 109.00 . . . no
C45 C48 H48B 109.00 . . . no
C45 C48 H48C 109.00 . . . no
C45 C48 H48A 110.00 . . . no
H48A C48 H48C 110.00 . . . no
H48B C48 H48C 109.00 . . . no
H48A C48 H48B 110.00 . . . no
C45B C48B H48D 109.00 . . . no
C45B C48B H48E 109.00 . . . no
C45B C48B H48F 109.00 . . . no
H48D C48B H48E 109.00 . . . no
H48D C48B H48F 110.00 . . . no
H48E C48B H48F 109.00 . . . no

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
N1 Si1 O1 Si2 -149.8(4) . . . . no
N4 Si1 O1 Si2 34.4(5) . . . . no
O1 Si1 N1 C1 -113.3(4) . . . . no
N4 Si1 N1 C1 62.0(4) . . . . no
O1 Si1 N4 Si3 -174.7(2) . . . . no
N1 Si1 N4 Si3 10.6(3) . . . . no
C37 Si2 O1 Si1 -160.2(4) . . . . no
C41 Si2 O1 Si1 83.6(5) . . . . no
C45 Si2 O1 Si1 -38.0(6) . . . . no
O1 Si2 C37 C38 -39.6(5) . . . . no
O1 Si2 C37 C39 -159.1(4) . . . . no
O1 Si2 C37 C40 78.7(4) . . . . no
C41 Si2 C37 C38 70.8(4) . . . . no
C41 Si2 C37 C39 -48.7(4) . . . . no
C41 Si2 C37 C40 -171.0(3) . . . . no
C45 Si2 C37 C38 -159.7(4) . . . . no
C45 Si2 C37 C39 80.8(4) . . . . no
C45 Si2 C37 C40 -41.4(4) . . . . no
O1 Si2 C41 C42 -168.8(3) . . . . no
O1 Si2 C41 C43 66.7(4) . . . . no
O1 Si2 C41 C44 -49.1(4) . . . . no
C37 Si2 C41 C42 81.4(4) . . . . no
C37 Si2 C41 C43 -43.1(4) . . . . no
C37 Si2 C41 C44 -158.9(3) . . . . no
C45 Si2 C41 C42 -48.6(4) . . . . no
C45 Si2 C41 C43 -173.2(3) . . . . no
C45 Si2 C41 C44 71.1(4) . . . . no
O1 Si2 C45 C46 77.1(4) . . . . no
O1 Si2 C45 C47 -163.0(3) . . . . no
O1 Si2 C45 C48 -43.1(5) . . . . no
C37 Si2 C45 C46 -167.6(3) . . . . no
C37 Si2 C45 C47 -47.7(4) . . . . no
C37 Si2 C45 C48 72.3(5) . . . . no
C41 Si2 C45 C46 -38.8(4) . . . . no
C41 Si2 C45 C47 81.1(4) . . . . no
C41 Si2 C45 C48 -159.0(5) . . . . no
C28 Si3 N4 Si1 -41.7(3) . . . . no
C29 Si3 N4 Si1 76.0(3) . . . . no
C33 Si3 N4 Si1 -157.9(2) . . . . no
N4 Si3 C29 C30 -70.3(6) . . . . no
N4 Si3 C29 C31 170.4(5) . . . . no
N4 Si3 C29 C32 49.4(6) . . . . no
C28 Si3 C29 C30 48.1(6) . . . . no
C28 Si3 C29 C31 -71.2(5) . . . . no
C28 Si3 C29 C32 167.8(5) . . . . no
C33 Si3 C29 C30 168.5(5) . . . . no
C33 Si3 C29 C31 49.2(5) . . . . no
C33 Si3 C29 C32 -71.8(6) . . . . no
N4 Si3 C33 C34 172.8(2) . . . . no
N4 Si3 C33 C35 -65.0(2) . . . . no
N4 Si3 C33 C36 54.4(2) . . . . no
C28 Si3 C33 C34 53.9(3) . . . . no
C28 Si3 C33 C35 176.1(2) . . . . no
C28 Si3 C33 C36 -64.6(2) . . . . no
C29 Si3 C33 C34 -68.1(3) . . . . no
C29 Si3 C33 C35 54.1(3) . . . . no
C29 Si3 C33 C36 173.4(3) . . . . no
Si1 N1 C1 N2 -131.6(4) . . . . no
Si1 N1 C1 N3 52.1(6) . . . . no
C3 N2 C1 N1 -176.8(3) . . . . no
C3 N2 C1 N3 0.2(3) . . . . no
C16 N2 C1 N1 2.6(5) . . . . no
C16 N2 C1 N3 179.6(4) . . . . no
C1 N2 C3 C2 0.3(4) . . . . no
C16 N2 C3 C2 -179.1(4) . . . . no
C1 N2 C16 C17 -68.7(8) . . . . no
C1 N2 C16 C21 117.4(6) . . . . no
C3 N2 C16 C17 110.5(7) . . . . no
C3 N2 C16 C21 -63.4(8) . . . . no
C2 N3 C1 N1 176.4(3) . . . . no
C2 N3 C1 N2 -0.6(3) . . . . no
C4 N3 C1 N1 15.7(4) . . . . no
C4 N3 C1 N2 -161.2(2) . . . . no
C1 N3 C2 C3 0.7(4) . . . . no
C4 N3 C2 C3 161.3(3) . . . . no
C1 N3 C4 C5 -92.0(3) . . . . no
C1 N3 C4 C9 89.0(3) . . . . no
C2 N3 C4 C5 109.9(3) . . . . no
C2 N3 C4 C9 -69.1(4) . . . . no
N3 C2 C3 N2 -0.6(4) . . . . no
N3 C4 C5 C6 -177.5(2) . . . . no
N3 C4 C5 C10 -1.5(4) . . . . no
C9 C4 C5 C6 1.5(4) . . . . no
C9 C4 C5 C10 177.4(3) . . . . no
N3 C4 C9 C8 177.3(3) . . . . no
N3 C4 C9 C13 -1.3(4) . . . . no
C5 C4 C9 C8 -1.7(5) . . . . no
C5 C4 C9 C13 179.8(3) . . . . no
C4 C5 C6 C7 -0.5(4) . . . . no
C10 C5 C6 C7 -176.6(3) . . . . no
C4 C5 C10 C11 144.6(3) . . . . no
C4 C5 C10 C12 -91.5(3) . . . . no
C6 C5 C10 C11 -39.6(4) . . . . no
C6 C5 C10 C12 84.3(3) . . . . no
C5 C6 C7 C8 -0.1(5) . . . . no
C6 C7 C8 C9 -0.2(5) . . . . no
C7 C8 C9 C4 1.0(5) . . . . no
C7 C8 C9 C13 179.6(3) . . . . no
C4 C9 C13 C14 113.6(3) . . . . no
C4 C9 C13 C15 -121.5(3) . . . . no
C8 C9 C13 C14 -64.9(4) . . . . no
C8 C9 C13 C15 60.1(4) . . . . no
N2 C16 C17 C18 -174.5(7) . . . . no
N2 C16 C17 C22 0.9(12) . . . . no
C21 C16 C17 C18 -0.9(13) . . . . no
C21 C16 C17 C22 174.4(8) . . . . no
N2 C16 C21 C20 174.2(7) . . . . no
N2 C16 C21 C25 -6.2(12) . . . . no
C17 C16 C21 C20 0.5(13) . . . . no
C17 C16 C21 C25 -180.0(8) . . . . no
C16 C17 C18 C19 0.5(14) . . . . no
C22 C17 C18 C19 -174.9(9) . . . . no
C16 C17 C22 C23 146.0(8) . . . . no
C16 C17 C22 C24 -89.5(10) . . . . no
C18 C17 C22 C23 -38.8(11) . . . . no
C18 C17 C22 C24 85.6(11) . . . . no
C17 C18 C19 C20 0.4(15) . . . . no
C18 C19 C20 C21 -0.9(15) . . . . no
C19 C20 C21 C16 0.5(14) . . . . no
C19 C20 C21 C25 -179.1(9) . . . . no
C16 C21 C25 C26 103.7(11) . . . . no
C16 C21 C25 C27 -135.6(10) . . . . no
C20 C21 C25 C26 -76.8(12) . . . . no
C20 C21 C25 C27 44.0(13) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C10 H10 N3 1.0000 2.4500 2.884(4) 106.00 . yes
C13 H13 N3 1.0000 2.3800 2.890(4) 111.00 . yes
C22 H22 N1 1.0000 2.4800 3.280(6) 136.00 . yes
C22 H22 N2 1.0000 2.5700 3.006(8) 106.00 . yes
C25 H25 N2 1.0000 2.5100 2.983(11) 108.00 . yes
C38 H38A O1 0.9800 2.5000 3.004(6) 112.00 . yes
C48 H48A N4 0.9800 2.4900 3.397(11) 155.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

####################################################################### 
# 
# 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_Compound_11
_database_code_depnum_ccdc_archive 'CCDC 1983563'
loop_
_audit_author_name
_audit_author_address
'Philipp Frisch'
;TUM
Germany
;
_audit_update_record             
;
2020-02-12 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H126 N6 O6 Si4'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C78 H126 N6 O6 Si4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1356.21
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z

_cell_length_a                   26.09(2)
_cell_length_b                   13.509(11)
_cell_length_c                   27.21(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.52(4)
_cell_angle_gamma                90
_cell_volume                     9145(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9045
_cell_measurement_theta_min      2.4922
_cell_measurement_theta_max      25.6564
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear colorless'

_exptl_crystal_size_max          0.411
_exptl_crystal_size_mid          0.394
_exptl_crystal_size_min          0.331
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.985
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2960
_exptl_absorpt_coefficient_mu    0.111
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6421
_exptl_absorpt_correction_T_max  0.7831

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             P. Frisch
scanspeed                           10 s per frame
dx                                  54 mm
2800 frames measured in 11 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'


_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            156212
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             8320
# number of observed reflections (> n sig(I))
_reflns_number_gt                7002
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'



#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;Refinement on F² for ALL reflections except those

 flagged by the user for potential systematic errors.

 Weighted R-factors wR and all goodnesses of fit S

 are based on F², conventional R-factors R are based

 on F, with F set to zero for negative F². The

 observed criterion of F² > 2sigma(F²) is used only

 for calculating -R-factor-obs etc. and is not

 relevant to the choice of reflections for refinement.

 R-factors based on F² are statistically about twice

 as large as those based on F, and R-factors based on

 ALL data will be even larger.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0482P)²+14.5084P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         8320
_refine_ls_number_parameters     441
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1177
_refine_ls_wR_factor_gt          0.1120
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.045



loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 -0.008 0.000 476 105 ' '
2 0.750 -0.024 0.000 476 105 ' '
3 0.250 -0.030 0.500 476 105 ' '
4 0.750 -0.010 0.500 476 105 ' '
_platon_squeeze_details          
;
The unit cell contains 2 disordered molecules of hexane which were
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si Uani 0.46994(2) 0.72916(4) 0.27523(2) 1.000 0.0166(1) d . . .
Si2 Si Uani 0.46411(2) 0.88663(4) 0.35855(2) 1.000 0.0205(2) d . . .
O1 O Uani 0.44182(5) 0.62277(9) 0.27743(5) 1.000 0.0236(4) d . . .
O2 O Uani 0.45025(5) 0.81626(9) 0.30518(5) 1.000 0.0210(4) d . . .
O3 O Uani 0.53613(5) 0.73564(9) 0.28769(5) 1.000 0.0192(4) d . . .
N1 N Uani 0.41190(6) 0.59684(11) 0.31262(6) 1.000 0.0204(5) d . . .
N2 N Uani 0.35909(6) 0.49407(11) 0.23908(6) 1.000 0.0220(5) d . . .
N3 N Uani 0.34631(6) 0.48160(11) 0.31572(6) 1.000 0.0214(5) d . . .
C1 C Uani 0.37596(7) 0.53172(13) 0.28900(7) 1.000 0.0184(5) d . . .
C2 C Uani 0.31245(8) 0.41441(14) 0.28265(8) 1.000 0.0267(6) d . . .
C3 C Uani 0.31977(8) 0.42174(15) 0.23657(8) 1.000 0.0276(6) d . . .
C4 C Uani 0.34689(8) 0.50221(13) 0.36809(7) 1.000 0.0226(6) d . . .
C5 C Uani 0.30360(8) 0.55423(14) 0.37603(8) 1.000 0.0260(6) d . . .
C6 C Uani 0.30553(9) 0.57382(16) 0.42704(8) 1.000 0.0337(7) d . . .
C7 C Uani 0.34775(9) 0.54257(17) 0.46776(8) 1.000 0.0350(7) d . . .
C8 C Uani 0.38951(9) 0.48877(16) 0.45895(8) 1.000 0.0310(7) d . . .
C9 C Uani 0.38968(8) 0.46747(14) 0.40877(8) 1.000 0.0252(6) d . . .
C10 C Uani 0.25658(9) 0.59104(16) 0.33212(8) 1.000 0.0310(7) d . . .
C11 C Uani 0.26266(10) 0.70115(17) 0.32293(10) 1.000 0.0430(8) d . . .
C12 C Uani 0.20290(9) 0.56942(19) 0.34137(10) 1.000 0.0447(8) d . . .
C13 C Uani 0.43351(8) 0.40391(15) 0.39860(8) 1.000 0.0296(6) d . . .
C14 C Uani 0.41607(11) 0.29592(18) 0.39287(13) 1.000 0.0584(10) d . . .
C15 C Uani 0.48736(9) 0.41416(17) 0.43946(9) 1.000 0.0366(7) d . . .
C16 C Uani 0.36709(8) 0.53069(14) 0.19163(7) 1.000 0.0225(6) d . . .
C17 C Uani 0.34213(8) 0.61880(15) 0.16977(7) 1.000 0.0258(6) d . . .
C18 C Uani 0.34450(9) 0.64500(16) 0.12095(8) 1.000 0.0310(7) d . . .
C19 C Uani 0.37078(9) 0.58554(17) 0.09478(8) 1.000 0.0338(7) d . . .
C20 C Uani 0.39549(9) 0.50008(17) 0.11711(8) 1.000 0.0326(7) d . . .
C21 C Uani 0.39465(8) 0.47013(15) 0.16627(7) 1.000 0.0264(6) d . . .
C22 C Uani 0.31094(8) 0.68326(16) 0.19703(8) 1.000 0.0307(6) d . . .
C23 C Uani 0.25254(10) 0.64844(19) 0.18269(11) 1.000 0.0472(9) d . . .
C24 C Uani 0.31375(9) 0.79312(16) 0.18519(9) 1.000 0.0372(7) d . . .
C25 C Uani 0.42256(9) 0.37532(16) 0.18978(8) 1.000 0.0333(7) d . . .
C26 C Uani 0.47993(10) 0.3716(2) 0.18644(9) 1.000 0.0473(9) d . . .
C27 C Uani 0.39249(12) 0.28269(19) 0.16444(12) 1.000 0.0602(10) d . . .
C28 C Uani 0.46801(9) 0.80035(15) 0.41575(8) 1.000 0.0325(7) d . . .
C29 C Uani 0.50342(10) 0.70931(15) 0.41340(8) 1.000 0.0371(7) d . . .
C30 C Uani 0.41261(11) 0.75935(18) 0.41422(10) 1.000 0.0484(9) d . . .
C31 C Uani 0.49222(12) 0.85275(18) 0.46825(8) 1.000 0.0465(9) d . . .
C32 C Uani 0.53096(8) 0.95594(15) 0.36742(8) 1.000 0.0289(6) d . . .
C33 C Uani 0.53613(9) 0.99196(16) 0.31532(8) 1.000 0.0343(7) d . . .
C34 C Uani 0.58058(9) 0.89048(19) 0.39091(9) 1.000 0.0406(7) d . . .
C35 C Uani 0.53574(10) 1.04816(17) 0.40258(9) 1.000 0.0396(8) d . . .
C36 C Uani 0.40366(9) 0.97541(16) 0.34321(8) 1.000 0.0339(7) d . . .
C37 C Uani 0.40739(11) 1.05521(18) 0.30388(9) 1.000 0.0485(9) d . . .
C38 C Uani 0.39735(10) 1.02818(17) 0.39164(9) 1.000 0.0411(8) d . . .
C39 C Uani 0.35202(10) 0.9157(2) 0.31882(12) 1.000 0.0550(9) d . . .
H2 H Uiso 0.28817 0.37062 0.29155 1.000 0.0320 c RU . .
H3 H Uiso 0.30148 0.38434 0.20691 1.000 0.0330 c RU . .
H6 H Uiso 0.27696 0.60960 0.43365 1.000 0.0410 c RU . .
H7 H Uiso 0.34841 0.55775 0.50203 1.000 0.0420 c RU . .
H8 H Uiso 0.41823 0.46624 0.48734 1.000 0.0370 c RU . .
H10 H Uiso 0.25714 0.55490 0.30022 1.000 0.0370 c RU . .
H11A H Uiso 0.29597 0.71227 0.31415 1.000 0.0640 c RU . .
H11B H Uiso 0.26393 0.73819 0.35423 1.000 0.0640 c RU . .
H11C H Uiso 0.23198 0.72378 0.29448 1.000 0.0640 c RU . .
H12A H Uiso 0.17351 0.58797 0.31076 1.000 0.0670 c RU . .
H12B H Uiso 0.20018 0.60775 0.37106 1.000 0.0670 c RU . .
H12C H Uiso 0.20050 0.49864 0.34826 1.000 0.0670 c RU . .
H13 H Uiso 0.43812 0.42572 0.36507 1.000 0.0360 c RU . .
H14A H Uiso 0.38213 0.28975 0.36505 1.000 0.0870 c RU . .
H14B H Uiso 0.41110 0.27254 0.42522 1.000 0.0870 c RU . .
H14C H Uiso 0.44374 0.25595 0.38465 1.000 0.0870 c RU . .
H15A H Uiso 0.51390 0.37240 0.43044 1.000 0.0550 c RU . .
H15B H Uiso 0.48404 0.39331 0.47286 1.000 0.0550 c RU . .
H15C H Uiso 0.49903 0.48340 0.44154 1.000 0.0550 c RU . .
H18 H Uiso 0.32786 0.70449 0.10543 1.000 0.0370 c RU . .
H19 H Uiso 0.37170 0.60392 0.06137 1.000 0.0410 c RU . .
H20 H Uiso 0.41361 0.46018 0.09886 1.000 0.0390 c RU . .
H22 H Uiso 0.32727 0.67402 0.23500 1.000 0.0370 c RU . .
H23A H Uiso 0.23545 0.65766 0.14563 1.000 0.0710 c RU . .
H23B H Uiso 0.23321 0.68716 0.20190 1.000 0.0710 c RU . .
H23C H Uiso 0.25153 0.57819 0.19134 1.000 0.0710 c RU . .
H24A H Uiso 0.35136 0.81258 0.19151 1.000 0.0560 c RU . .
H24B H Uiso 0.29796 0.83186 0.20743 1.000 0.0560 c RU . .
H24C H Uiso 0.29373 0.80550 0.14901 1.000 0.0560 c RU . .
H25 H Uiso 0.42446 0.37439 0.22703 1.000 0.0400 c RU . .
H26A H Uiso 0.47898 0.36640 0.15025 1.000 0.0710 c RU . .
H26B H Uiso 0.49853 0.31384 0.20547 1.000 0.0710 c RU . .
H26C H Uiso 0.49908 0.43200 0.20144 1.000 0.0710 c RU . .
H27A H Uiso 0.39222 0.27973 0.12839 1.000 0.0900 c RU . .
H27B H Uiso 0.35545 0.28509 0.16594 1.000 0.0900 c RU . .
H27C H Uiso 0.41048 0.22381 0.18274 1.000 0.0900 c RU . .
H29A H Uiso 0.48619 0.67072 0.38231 1.000 0.0560 c RU . .
H29B H Uiso 0.50760 0.66790 0.44393 1.000 0.0560 c RU . .
H29C H Uiso 0.53882 0.73178 0.41247 1.000 0.0560 c RU . .
H30A H Uiso 0.39598 0.72757 0.38084 1.000 0.0720 c RU . .
H30B H Uiso 0.38968 0.81368 0.41899 1.000 0.0720 c RU . .
H30C H Uiso 0.41685 0.71065 0.44186 1.000 0.0720 c RU . .
H31A H Uiso 0.52944 0.87190 0.47202 1.000 0.0700 c RU . .
H31B H Uiso 0.49150 0.80754 0.49620 1.000 0.0700 c RU . .
H31C H Uiso 0.47106 0.91197 0.46976 1.000 0.0700 c RU . .
H33A H Uiso 0.53642 0.93477 0.29326 1.000 0.0510 c RU . .
H33B H Uiso 0.56967 1.02921 0.32118 1.000 0.0510 c RU . .
H33C H Uiso 0.50560 1.03480 0.29844 1.000 0.0510 c RU . .
H34A H Uiso 0.57908 0.83233 0.36899 1.000 0.0610 c RU . .
H34B H Uiso 0.58101 0.86903 0.42543 1.000 0.0610 c RU . .
H34C H Uiso 0.61325 0.92841 0.39326 1.000 0.0610 c RU . .
H35A H Uiso 0.57100 1.07908 0.40807 1.000 0.0590 c RU . .
H35B H Uiso 0.53178 1.02789 0.43582 1.000 0.0590 c RU . .
H35C H Uiso 0.50745 1.09573 0.38603 1.000 0.0590 c RU . .
H37A H Uiso 0.41015 1.02319 0.27247 1.000 0.0730 c RU . .
H37B H Uiso 0.43925 1.09633 0.31871 1.000 0.0730 c RU . .
H37C H Uiso 0.37515 1.09682 0.29549 1.000 0.0730 c RU . .
H38A H Uiso 0.36641 1.07301 0.38147 1.000 0.0620 c RU . .
H38B H Uiso 0.42995 1.06621 0.40825 1.000 0.0620 c RU . .
H38C H Uiso 0.39169 0.97869 0.41582 1.000 0.0620 c RU . .
H39A H Uiso 0.32162 0.96119 0.30627 1.000 0.0820 c RU . .
H39B H Uiso 0.34532 0.87129 0.34469 1.000 0.0820 c RU . .
H39C H Uiso 0.35623 0.87659 0.28995 1.000 0.0820 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O1 1.623(2) . . yes
Si1 O2 1.601(2) . . yes
Si1 O3 1.659(2) . . yes
Si1 Si1 2.375(3) . 2_655 yes
Si1 O3 1.674(2) . 2_655 yes
Si2 O2 1.681(2) . . yes
Si2 C28 1.923(3) . . yes
Si2 C32 1.930(3) . . yes
Si2 C36 1.925(3) . . yes
O1 N1 1.449(3) . . yes
N1 C1 1.305(3) . . yes
N2 C1 1.392(3) . . yes
N2 C3 1.403(3) . . yes
N2 C16 1.455(3) . . yes
N3 C1 1.387(3) . . yes
N3 C2 1.391(3) . . yes
N3 C4 1.448(3) . . yes
C2 C3 1.328(3) . . no
C4 C5 1.401(3) . . no
C4 C9 1.396(3) . . no
C5 C6 1.399(3) . . no
C5 C10 1.516(3) . . no
C6 C7 1.373(3) . . no
C7 C8 1.389(4) . . no
C8 C9 1.397(3) . . no
C9 C13 1.521(3) . . no
C10 C11 1.525(4) . . no
C10 C12 1.524(4) . . no
C13 C14 1.522(4) . . no
C13 C15 1.513(4) . . no
C16 C17 1.401(3) . . no
C16 C21 1.400(3) . . no
C17 C18 1.394(3) . . no
C17 C22 1.528(3) . . no
C18 C19 1.384(4) . . no
C19 C20 1.372(4) . . no
C20 C21 1.404(3) . . no
C21 C25 1.516(3) . . no
C22 C23 1.529(4) . . no
C22 C24 1.525(3) . . no
C25 C26 1.527(4) . . no
C25 C27 1.527(4) . . no
C28 C29 1.551(4) . . no
C28 C30 1.537(4) . . no
C28 C31 1.548(3) . . no
C32 C33 1.543(3) . . no
C32 C34 1.539(4) . . no
C32 C35 1.553(4) . . no
C36 C37 1.543(4) . . no
C36 C38 1.550(4) . . no
C36 C39 1.539(4) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . no
C10 H10 1.0000 . . no
C11 H11A 0.9800 . . no
C11 H11B 0.9800 . . no
C11 H11C 0.9800 . . no
C12 H12A 0.9800 . . no
C12 H12B 0.9800 . . no
C12 H12C 0.9800 . . no
C13 H13 1.0000 . . no
C14 H14A 0.9800 . . no
C14 H14B 0.9800 . . no
C14 H14C 0.9800 . . no
C15 H15A 0.9800 . . no
C15 H15B 0.9800 . . no
C15 H15C 0.9800 . . no
C18 H18 0.9500 . . no
C19 H19 0.9500 . . no
C20 H20 0.9500 . . no
C22 H22 1.0000 . . no
C23 H23A 0.9800 . . no
C23 H23B 0.9800 . . no
C23 H23C 0.9800 . . no
C24 H24A 0.9800 . . no
C24 H24B 0.9800 . . no
C24 H24C 0.9800 . . no
C25 H25 1.0000 . . no
C26 H26A 0.9800 . . no
C26 H26B 0.9800 . . no
C26 H26C 0.9800 . . no
C27 H27A 0.9800 . . no
C27 H27B 0.9800 . . no
C27 H27C 0.9800 . . no
C29 H29A 0.9800 . . no
C29 H29B 0.9800 . . no
C29 H29C 0.9800 . . no
C30 H30A 0.9800 . . no
C30 H30B 0.9800 . . no
C30 H30C 0.9800 . . no
C31 H31A 0.9800 . . no
C31 H31B 0.9800 . . no
C31 H31C 0.9800 . . no
C33 H33A 0.9800 . . no
C33 H33B 0.9800 . . no
C33 H33C 0.9800 . . no
C34 H34A 0.9800 . . no
C34 H34B 0.9800 . . no
C34 H34C 0.9800 . . no
C35 H35A 0.9800 . . no
C35 H35B 0.9800 . . no
C35 H35C 0.9800 . . no
C37 H37A 0.9800 . . no
C37 H37B 0.9800 . . no
C37 H37C 0.9800 . . no
C38 H38A 0.9800 . . no
C38 H38B 0.9800 . . no
C38 H38C 0.9800 . . no
C39 H39A 0.9800 . . no
C39 H39B 0.9800 . . no
C39 H39C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Si1 O2 114.46(8) . . . yes
O1 Si1 O3 119.57(8) . . . yes
Si1 Si1 O1 113.94(7) 2_655 . . yes
O1 Si1 O3 100.34(8) . . 2_655 yes
O2 Si1 O3 109.32(8) . . . yes
Si1 Si1 O2 131.53(7) 2_655 . . yes
O2 Si1 O3 122.42(8) . . 2_655 yes
O3 Si1 O3 88.76(8) . . 2_655 yes
O2 Si2 C28 107.56(9) . . . yes
O2 Si2 C32 109.49(9) . . . yes
O2 Si2 C36 102.47(9) . . . yes
C28 Si2 C32 111.55(10) . . . yes
C28 Si2 C36 113.18(11) . . . yes
C32 Si2 C36 112.06(10) . . . yes
Si1 O1 N1 125.31(11) . . . yes
Si1 O2 Si2 146.76(10) . . . yes
Si1 O3 Si1 90.92(8) . . 2_655 yes
O1 N1 C1 106.72(15) . . . yes
C1 N2 C3 108.28(16) . . . yes
C1 N2 C16 130.84(16) . . . yes
C3 N2 C16 119.44(16) . . . yes
C1 N3 C2 108.98(16) . . . yes
C1 N3 C4 125.44(16) . . . yes
C2 N3 C4 125.36(17) . . . yes
N1 C1 N2 134.11(18) . . . yes
N1 C1 N3 120.15(17) . . . yes
N2 C1 N3 105.71(16) . . . yes
N3 C2 C3 108.56(18) . . . yes
N2 C3 C2 108.47(18) . . . yes
N3 C4 C5 118.57(17) . . . yes
N3 C4 C9 119.01(18) . . . yes
C5 C4 C9 122.40(18) . . . no
C4 C5 C6 117.26(19) . . . no
C4 C5 C10 122.80(19) . . . no
C6 C5 C10 119.9(2) . . . no
C5 C6 C7 121.5(2) . . . no
C6 C7 C8 120.1(2) . . . no
C7 C8 C9 120.7(2) . . . no
C4 C9 C8 118.0(2) . . . no
C4 C9 C13 120.76(19) . . . no
C8 C9 C13 121.21(19) . . . no
C5 C10 C11 110.48(19) . . . no
C5 C10 C12 111.90(19) . . . no
C11 C10 C12 111.1(2) . . . no
C9 C13 C14 110.0(2) . . . no
C9 C13 C15 113.42(18) . . . no
C14 C13 C15 110.2(2) . . . no
N2 C16 C17 119.55(18) . . . yes
N2 C16 C21 118.08(17) . . . yes
C17 C16 C21 121.96(18) . . . no
C16 C17 C18 118.18(19) . . . no
C16 C17 C22 121.72(18) . . . no
C18 C17 C22 120.06(19) . . . no
C17 C18 C19 120.9(2) . . . no
C18 C19 C20 120.0(2) . . . no
C19 C20 C21 121.6(2) . . . no
C16 C21 C20 117.30(19) . . . no
C16 C21 C25 122.56(18) . . . no
C20 C21 C25 120.14(19) . . . no
C17 C22 C23 109.65(19) . . . no
C17 C22 C24 112.68(18) . . . no
C23 C22 C24 110.68(19) . . . no
C21 C25 C26 110.94(19) . . . no
C21 C25 C27 112.7(2) . . . no
C26 C25 C27 109.0(2) . . . no
Si2 C28 C29 109.54(15) . . . yes
Si2 C28 C30 112.12(16) . . . yes
Si2 C28 C31 112.16(15) . . . yes
C29 C28 C30 106.27(18) . . . no
C29 C28 C31 108.54(19) . . . no
C30 C28 C31 108.0(2) . . . no
Si2 C32 C33 111.34(15) . . . yes
Si2 C32 C34 112.88(15) . . . yes
Si2 C32 C35 111.61(16) . . . yes
C33 C32 C34 105.52(18) . . . no
C33 C32 C35 107.46(17) . . . no
C34 C32 C35 107.68(19) . . . no
Si2 C36 C37 111.55(18) . . . yes
Si2 C36 C38 113.08(16) . . . yes
Si2 C36 C39 108.71(16) . . . yes
C37 C36 C38 108.27(18) . . . no
C37 C36 C39 107.3(2) . . . no
C38 C36 C39 107.7(2) . . . no
N3 C2 H2 126.00 . . . no
C3 C2 H2 126.00 . . . no
N2 C3 H3 126.00 . . . no
C2 C3 H3 126.00 . . . no
C5 C6 H6 119.00 . . . no
C7 C6 H6 119.00 . . . no
C6 C7 H7 120.00 . . . no
C8 C7 H7 120.00 . . . no
C7 C8 H8 120.00 . . . no
C9 C8 H8 120.00 . . . no
C5 C10 H10 108.00 . . . no
C11 C10 H10 108.00 . . . no
C12 C10 H10 108.00 . . . no
C10 C11 H11A 109.00 . . . no
C10 C11 H11B 109.00 . . . no
C10 C11 H11C 109.00 . . . no
H11A C11 H11B 109.00 . . . no
H11A C11 H11C 109.00 . . . no
H11B C11 H11C 109.00 . . . no
C10 C12 H12A 109.00 . . . no
C10 C12 H12B 109.00 . . . no
C10 C12 H12C 109.00 . . . no
H12A C12 H12B 109.00 . . . no
H12A C12 H12C 109.00 . . . no
H12B C12 H12C 109.00 . . . no
C9 C13 H13 108.00 . . . no
C14 C13 H13 108.00 . . . no
C15 C13 H13 108.00 . . . no
C13 C14 H14A 109.00 . . . no
C13 C14 H14B 109.00 . . . no
C13 C14 H14C 109.00 . . . no
H14A C14 H14B 109.00 . . . no
H14A C14 H14C 109.00 . . . no
H14B C14 H14C 109.00 . . . no
C13 C15 H15A 109.00 . . . no
C13 C15 H15B 109.00 . . . no
C13 C15 H15C 109.00 . . . no
H15A C15 H15B 109.00 . . . no
H15A C15 H15C 109.00 . . . no
H15B C15 H15C 109.00 . . . no
C17 C18 H18 120.00 . . . no
C19 C18 H18 120.00 . . . no
C18 C19 H19 120.00 . . . no
C20 C19 H19 120.00 . . . no
C19 C20 H20 119.00 . . . no
C21 C20 H20 119.00 . . . no
C17 C22 H22 108.00 . . . no
C23 C22 H22 108.00 . . . no
C24 C22 H22 108.00 . . . no
C22 C23 H23A 109.00 . . . no
C22 C23 H23B 109.00 . . . no
C22 C23 H23C 109.00 . . . no
H23A C23 H23B 109.00 . . . no
H23A C23 H23C 109.00 . . . no
H23B C23 H23C 109.00 . . . no
C22 C24 H24A 109.00 . . . no
C22 C24 H24B 109.00 . . . no
C22 C24 H24C 109.00 . . . no
H24A C24 H24B 109.00 . . . no
H24A C24 H24C 109.00 . . . no
H24B C24 H24C 109.00 . . . no
C21 C25 H25 108.00 . . . no
C26 C25 H25 108.00 . . . no
C27 C25 H25 108.00 . . . no
C25 C26 H26A 109.00 . . . no
C25 C26 H26B 109.00 . . . no
C25 C26 H26C 110.00 . . . no
H26A C26 H26B 109.00 . . . no
H26A C26 H26C 110.00 . . . no
H26B C26 H26C 109.00 . . . no
C25 C27 H27A 109.00 . . . no
C25 C27 H27B 109.00 . . . no
C25 C27 H27C 109.00 . . . no
H27A C27 H27B 109.00 . . . no
H27A C27 H27C 109.00 . . . no
H27B C27 H27C 109.00 . . . no
C28 C29 H29A 109.00 . . . no
C28 C29 H29B 109.00 . . . no
C28 C29 H29C 109.00 . . . no
H29A C29 H29B 109.00 . . . no
H29A C29 H29C 109.00 . . . no
H29B C29 H29C 109.00 . . . no
C28 C30 H30A 109.00 . . . no
C28 C30 H30B 109.00 . . . no
C28 C30 H30C 109.00 . . . no
H30A C30 H30B 109.00 . . . no
H30A C30 H30C 109.00 . . . no
H30B C30 H30C 109.00 . . . no
C28 C31 H31A 109.00 . . . no
C28 C31 H31B 109.00 . . . no
C28 C31 H31C 109.00 . . . no
H31A C31 H31B 109.00 . . . no
H31A C31 H31C 109.00 . . . no
H31B C31 H31C 109.00 . . . no
C32 C33 H33A 109.00 . . . no
C32 C33 H33B 109.00 . . . no
C32 C33 H33C 109.00 . . . no
H33A C33 H33B 109.00 . . . no
H33A C33 H33C 109.00 . . . no
H33B C33 H33C 109.00 . . . no
C32 C34 H34A 109.00 . . . no
C32 C34 H34B 109.00 . . . no
C32 C34 H34C 109.00 . . . no
H34A C34 H34B 109.00 . . . no
H34A C34 H34C 109.00 . . . no
H34B C34 H34C 109.00 . . . no
C32 C35 H35A 109.00 . . . no
C32 C35 H35B 109.00 . . . no
C32 C35 H35C 109.00 . . . no
H35A C35 H35B 109.00 . . . no
H35A C35 H35C 109.00 . . . no
H35B C35 H35C 109.00 . . . no
C36 C37 H37A 109.00 . . . no
C36 C37 H37B 109.00 . . . no
C36 C37 H37C 109.00 . . . no
H37A C37 H37B 109.00 . . . no
H37A C37 H37C 109.00 . . . no
H37B C37 H37C 109.00 . . . no
C36 C38 H38A 109.00 . . . no
C36 C38 H38B 109.00 . . . no
C36 C38 H38C 109.00 . . . no
H38A C38 H38B 109.00 . . . no
H38A C38 H38C 109.00 . . . no
H38B C38 H38C 109.00 . . . no
C36 C39 H39A 109.00 . . . no
C36 C39 H39B 109.00 . . . no
C36 C39 H39C 109.00 . . . no
H39A C39 H39B 109.00 . . . no
H39A C39 H39C 109.00 . . . no
H39B C39 H39C 109.00 . . . no

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
O2 Si1 O1 N1 -15.08(16) . . . . no
O3 Si1 O1 N1 117.46(14) . . . . no
Si1 Si1 O1 N1 167.60(12) 2_655 . . . no
O3 Si1 O1 N1 -148.05(13) 2_655 . . . no
O1 Si1 O2 Si2 102.10(17) . . . . no
O3 Si1 O2 Si2 -35.13(19) . . . . no
Si1 Si1 O2 Si2 -81.17(18) 2_655 . . . no
O3 Si1 O2 Si2 -136.41(15) 2_655 . . . no
O1 Si1 O3 Si1 95.20(9) . . . 2_655 no
O2 Si1 O3 Si1 -130.09(8) . . . 2_655 no
O3 Si1 O3 Si1 -5.99(8) 2_655 . . 2_655 no
O1 Si1 Si1 O3 -108.61(9) . . 2_655 . no
O1 Si1 Si1 O1 -28.63(9) . . 2_655 2_655 no
O1 Si1 Si1 O2 154.63(10) . . 2_655 2_655 no
O1 Si1 Si1 O3 79.98(9) . . 2_655 2_655 no
O2 Si1 Si1 O3 74.64(10) . . 2_655 . no
O2 Si1 Si1 O1 154.63(10) . . 2_655 2_655 no
O2 Si1 Si1 O2 -22.12(12) . . 2_655 2_655 no
O2 Si1 Si1 O3 -96.77(10) . . 2_655 2_655 no
O3 Si1 Si1 O1 79.98(9) . . 2_655 2_655 no
O3 Si1 Si1 O2 -96.77(10) . . 2_655 2_655 no
O3 Si1 Si1 O3 -171.41(10) . . 2_655 2_655 no
O3 Si1 Si1 O3 171.41(10) 2_655 . 2_655 . no
O1 Si1 O3 Si1 -113.81(8) . . 2_655 2_655 no
O2 Si1 O3 Si1 118.27(9) . . 2_655 2_655 no
O3 Si1 O3 Si1 6.04(8) . . 2_655 2_655 no
C28 Si2 O2 Si1 -63.56(19) . . . . no
C32 Si2 O2 Si1 57.82(19) . . . . no
C36 Si2 O2 Si1 176.92(17) . . . . no
O2 Si2 C28 C29 47.34(17) . . . . no
O2 Si2 C28 C30 -70.37(17) . . . . no
O2 Si2 C28 C31 167.92(18) . . . . no
C32 Si2 C28 C29 -72.74(17) . . . . no
C32 Si2 C28 C30 169.55(15) . . . . no
C32 Si2 C28 C31 47.8(2) . . . . no
C36 Si2 C28 C29 159.79(15) . . . . no
C36 Si2 C28 C30 42.07(19) . . . . no
C36 Si2 C28 C31 -79.6(2) . . . . no
O2 Si2 C32 C33 39.12(17) . . . . no
O2 Si2 C32 C34 -79.35(16) . . . . no
O2 Si2 C32 C35 159.21(14) . . . . no
C28 Si2 C32 C33 158.06(15) . . . . no
C28 Si2 C32 C34 39.59(18) . . . . no
C28 Si2 C32 C35 -81.85(17) . . . . no
C36 Si2 C32 C33 -73.87(17) . . . . no
C36 Si2 C32 C34 167.67(15) . . . . no
C36 Si2 C32 C35 46.22(18) . . . . no
O2 Si2 C36 C37 -74.59(16) . . . . no
O2 Si2 C36 C38 163.09(16) . . . . no
O2 Si2 C36 C39 43.50(18) . . . . no
C28 Si2 C36 C37 169.89(15) . . . . no
C28 Si2 C36 C38 47.58(19) . . . . no
C28 Si2 C36 C39 -72.02(19) . . . . no
C32 Si2 C36 C37 42.68(18) . . . . no
C32 Si2 C36 C38 -79.63(18) . . . . no
C32 Si2 C36 C39 160.78(17) . . . . no
Si1 O1 N1 C1 150.20(14) . . . . no
O1 N1 C1 N2 -7.4(3) . . . . no
O1 N1 C1 N3 170.34(16) . . . . no
C3 N2 C1 N1 177.8(2) . . . . no
C3 N2 C1 N3 -0.2(2) . . . . no
C16 N2 C1 N1 -16.4(4) . . . . no
C16 N2 C1 N3 165.64(19) . . . . no
C1 N2 C3 C2 -0.1(2) . . . . no
C16 N2 C3 C2 -167.82(18) . . . . no
C1 N2 C16 C17 -67.8(3) . . . . no
C1 N2 C16 C21 119.4(2) . . . . no
C3 N2 C16 C17 96.8(2) . . . . no
C3 N2 C16 C21 -76.0(2) . . . . no
C2 N3 C1 N1 -177.89(18) . . . . no
C2 N3 C1 N2 0.4(2) . . . . no
C4 N3 C1 N1 7.3(3) . . . . no
C4 N3 C1 N2 -174.35(17) . . . . no
C1 N3 C2 C3 -0.5(2) . . . . no
C4 N3 C2 C3 174.30(18) . . . . no
C1 N3 C4 C5 103.0(2) . . . . no
C1 N3 C4 C9 -78.6(2) . . . . no
C2 N3 C4 C5 -70.9(2) . . . . no
C2 N3 C4 C9 107.4(2) . . . . no
N3 C2 C3 N2 0.3(2) . . . . no
N3 C4 C5 C6 -179.43(18) . . . . no
N3 C4 C5 C10 -0.9(3) . . . . no
C9 C4 C5 C6 2.3(3) . . . . no
C9 C4 C5 C10 -179.14(19) . . . . no
N3 C4 C9 C8 179.64(18) . . . . no
N3 C4 C9 C13 -3.5(3) . . . . no
C5 C4 C9 C8 -2.1(3) . . . . no
C5 C4 C9 C13 174.81(19) . . . . no
C4 C5 C6 C7 -0.7(3) . . . . no
C10 C5 C6 C7 -179.3(2) . . . . no
C4 C5 C10 C11 -100.7(2) . . . . no
C4 C5 C10 C12 134.9(2) . . . . no
C6 C5 C10 C11 77.9(3) . . . . no
C6 C5 C10 C12 -46.5(3) . . . . no
C5 C6 C7 C8 -1.1(3) . . . . no
C6 C7 C8 C9 1.3(3) . . . . no
C7 C8 C9 C4 0.3(3) . . . . no
C7 C8 C9 C13 -176.6(2) . . . . no
C4 C9 C13 C14 -84.5(3) . . . . no
C4 C9 C13 C15 151.5(2) . . . . no
C8 C9 C13 C14 92.3(3) . . . . no
C8 C9 C13 C15 -31.7(3) . . . . no
N2 C16 C17 C18 -171.45(19) . . . . no
N2 C16 C17 C22 6.0(3) . . . . no
C21 C16 C17 C18 1.0(3) . . . . no
C21 C16 C17 C22 178.5(2) . . . . no
N2 C16 C21 C20 171.29(19) . . . . no
N2 C16 C21 C25 -8.4(3) . . . . no
C17 C16 C21 C20 -1.3(3) . . . . no
C17 C16 C21 C25 179.1(2) . . . . no
C16 C17 C18 C19 0.0(3) . . . . no
C22 C17 C18 C19 -177.5(2) . . . . no
C16 C17 C22 C23 -87.9(2) . . . . no
C16 C17 C22 C24 148.4(2) . . . . no
C18 C17 C22 C23 89.5(2) . . . . no
C18 C17 C22 C24 -34.2(3) . . . . no
C17 C18 C19 C20 -0.8(4) . . . . no
C18 C19 C20 C21 0.5(4) . . . . no
C19 C20 C21 C16 0.5(3) . . . . no
C19 C20 C21 C25 -179.8(2) . . . . no
C16 C21 C25 C26 -130.8(2) . . . . no
C16 C21 C25 C27 106.7(2) . . . . no
C20 C21 C25 C26 49.6(3) . . . . no
C20 C21 C25 C27 -72.9(3) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C10 H10 N3 1.0000 2.4500 2.915(4) 108.00 . yes
C13 H13 N3 1.0000 2.4800 2.877(4) 103.00 . yes
C22 H22 N2 1.0000 2.5600 2.925(4) 101.00 . yes
C25 H25 N2 1.0000 2.4400 2.907(4) 108.00 . yes
C29 H29A N1 0.9800 2.4800 3.404(5) 158.00 . yes
C34 H34A O3 0.9800 2.5200 3.413(5) 151.00 . yes
C39 H39C O2 0.9800 2.5000 3.014(5) 113.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

####################################################################### 
# 
# 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_Compound_9
_database_code_depnum_ccdc_archive 'CCDC 1983579'
loop_
_audit_author_name
_audit_author_address
'Philipp Frisch'
;TUM
Germany
;
_audit_update_record             
;
2020-02-12 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H63 N3 O4 Si2'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C40 H63 N3 O4 Si2'
_chemical_formula_iupac          ?
_chemical_formula_weight         706.11
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_Int_Tables_number      29

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-x,y,1/2+z
4 1/2+x,-y,z

_cell_length_a                   16.804(2)
_cell_length_b                   14.1855(18)
_cell_length_c                   34.372(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8193.4(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9472
_cell_measurement_theta_min      2.4948
_cell_measurement_theta_max      29.8103
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear colorless'

_exptl_crystal_size_max          0.585
_exptl_crystal_size_mid          0.495
_exptl_crystal_size_min          0.466
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             3072
_exptl_absorpt_coefficient_mu    0.128
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.7017
_exptl_absorpt_correction_T_max  0.7460

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             P. Frisch
scanspeed                           10 s per frame
dx                                  43 mm
2480 frames measured in 11 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'


_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            323173
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             15568
# number of observed reflections (> n sig(I))
_reflns_number_gt                15207
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0329P)²+2.9609P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.28(7)

# Permitted for _chemical_absolute_configuration:
# Absolute configuration details
# rm   = Det. by chiral ref. mol. with known abs.conf
# ad   = Det. by anomalous dispersion
# rmad = Det. by 'rm' and 'ad'
# syn  = Det. with reference to synthesis
# unk  = Unknown/Arbitrary
_chemical_absolute_configuration ?

_refine_ls_number_reflns         15568
_refine_ls_number_parameters     918
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0729
_refine_ls_wR_factor_gt          0.0722
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.035

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si Uani 0.28199(4) 0.32321(4) 0.39545(2) 1.000 0.0160(2) d . . .
Si2 Si Uani 0.33839(4) 0.17638(4) 0.33012(2) 1.000 0.0173(2) d . . .
Si3 Si Uani 0.71253(4) 0.19328(4) 0.60161(2) 1.000 0.0167(2) d . . .
Si4 Si Uani 0.77544(4) 0.30960(4) 0.67463(2) 1.000 0.0179(2) d . . .
O1 O Uani 0.36082(10) 0.39064(12) 0.41030(5) 1.000 0.0215(5) d . . .
O2 O Uani 0.30928(10) 0.26857(12) 0.43781(5) 1.000 0.0221(5) d . . .
O3 O Uani 0.42015(11) 0.33458(15) 0.46587(5) 1.000 0.0339(6) d . . .
O4 O Uani 0.30844(10) 0.26176(12) 0.35917(5) 1.000 0.0230(5) d . . .
N1 N Uani 0.19385(11) 0.36583(14) 0.39054(6) 1.000 0.0186(5) d . . .
N2 N Uani 0.05728(11) 0.40536(13) 0.39452(5) 1.000 0.0159(5) d . . .
N3 N Uani 0.13825(11) 0.49760(13) 0.42605(5) 1.000 0.0157(5) d . . .
C1 C Uani 0.36983(14) 0.33189(18) 0.44127(7) 1.000 0.0228(7) d . . .
C2 C Uani 0.45212(15) 0.17255(18) 0.33600(7) 1.000 0.0251(7) d . . .
C3 C Uani 0.47490(18) 0.1273(2) 0.37533(9) 1.000 0.0387(9) d . . .
C4 C Uani 0.48672(17) 0.2725(2) 0.33619(10) 1.000 0.0378(9) d . . .
O5 O Uani 0.79148(10) 0.12044(12) 0.59180(5) 1.000 0.0223(5) d . . .
C5 C Uani 0.49290(18) 0.1138(2) 0.30411(10) 1.000 0.0442(10) d . . .
C6 C Uani 0.30539(17) 0.21429(18) 0.27916(7) 1.000 0.0278(8) d . . .
O6 O Uani 0.74506(10) 0.23554(12) 0.55781(5) 1.000 0.0240(5) d . . .
O7 O Uani 0.85777(11) 0.16116(16) 0.53603(6) 1.000 0.0363(6) d . . .
C7 C Uani 0.3599(2) 0.2908(3) 0.26218(10) 1.000 0.0544(13) d . . .
O8 O Uani 0.73623(10) 0.26660(12) 0.63446(5) 1.000 0.0236(5) d . . .
C8 C Uani 0.3044(2) 0.1327(2) 0.24976(8) 1.000 0.0377(9) d . . .
C9 C Uani 0.2218(2) 0.2578(3) 0.28082(10) 1.000 0.0495(11) d . . .
C10 C Uani 0.28455(17) 0.06384(19) 0.34696(8) 1.000 0.0291(8) d . . .
C11 C Uani 0.3191(2) -0.02505(19) 0.32806(9) 1.000 0.0419(10) d . . .
C12 C Uani 0.19478(19) 0.0686(3) 0.33690(10) 1.000 0.0458(11) d . . .
C13 C Uani 0.2892(2) 0.0513(2) 0.39152(9) 1.000 0.0407(10) d . . .
C14 C Uani 0.13631(13) 0.41843(15) 0.40339(6) 1.000 0.0149(6) d . . .
C15 C Uani 0.01195(13) 0.47657(16) 0.41141(7) 1.000 0.0179(6) d . . .
C16 C Uani 0.06129(14) 0.53349(16) 0.43083(7) 1.000 0.0184(6) d . . .
C17 C Uani 0.02896(13) 0.33190(15) 0.36907(7) 1.000 0.0161(6) d . . .
C18 C Uani 0.01519(14) 0.24163(17) 0.38431(7) 1.000 0.0203(7) d . . .
C19 C Uani -0.00670(15) 0.17200(17) 0.35790(8) 1.000 0.0252(7) d . . .
C20 C Uani -0.01637(16) 0.19133(18) 0.31875(8) 1.000 0.0256(7) d . . .
C21 C Uani -0.00622(15) 0.28197(18) 0.30497(7) 1.000 0.0228(7) d . . .
C22 C Uani 0.01677(13) 0.35453(16) 0.32965(7) 1.000 0.0178(6) d . . .
C23 C Uani 0.02249(16) 0.21882(17) 0.42735(7) 1.000 0.0244(7) d . . .
C24 C Uani -0.04753(17) 0.15893(19) 0.44230(9) 1.000 0.0316(8) d . . .
C25 C Uani 0.10055(17) 0.1668(2) 0.43610(8) 1.000 0.0313(8) d . . .
C26 C Uani 0.02796(15) 0.45484(17) 0.31449(7) 1.000 0.0209(7) d . . .
C27 C Uani 0.11408(15) 0.47209(18) 0.30219(7) 1.000 0.0259(8) d . . .
C28 C Uani -0.02760(15) 0.47836(19) 0.28062(8) 1.000 0.0285(8) d . . .
C29 C Uani 0.20957(13) 0.53857(16) 0.44171(7) 1.000 0.0174(6) d . . .
C30 C Uani 0.25753(13) 0.59284(16) 0.41726(7) 1.000 0.0187(7) d . . .
C31 C Uani 0.32666(14) 0.63084(17) 0.43317(8) 1.000 0.0241(7) d . . .
C32 C Uani 0.34594(15) 0.6166(2) 0.47149(8) 1.000 0.0295(8) d . . .
C33 C Uani 0.29663(15) 0.56457(19) 0.49547(7) 1.000 0.0275(8) d . . .
C34 C Uani 0.22716(14) 0.52408(17) 0.48127(7) 1.000 0.0210(7) d . . .
C35 C Uani 0.23584(14) 0.61398(17) 0.37518(7) 1.000 0.0212(7) d . . .
C36 C Uani 0.22159(19) 0.7197(2) 0.36948(9) 1.000 0.0364(9) d . . .
C37 C Uani 0.29881(17) 0.5789(2) 0.34680(8) 1.000 0.0321(8) d . . .
C38 C Uani 0.17050(15) 0.46826(18) 0.50716(7) 1.000 0.0242(7) d . . .
C39 C Uani 0.18353(17) 0.4873(2) 0.55054(7) 1.000 0.0300(8) d . . .
C40 C Uani 0.17604(18) 0.36240(19) 0.49955(8) 1.000 0.0309(8) d . . .
N4 N Uani 0.62299(12) 0.15457(14) 0.60678(6) 1.000 0.0196(6) d . . .
N5 N Uani 0.56572(12) 0.02821(14) 0.56886(5) 1.000 0.0185(5) d . . .
N6 N Uani 0.48898(11) 0.10604(13) 0.60833(6) 1.000 0.0173(5) d . . .
C41 C Uani 0.80494(15) 0.17073(18) 0.55872(7) 1.000 0.0249(7) d . . .
C42 C Uani 0.88731(15) 0.32016(19) 0.66406(8) 1.000 0.0253(8) d . . .
C43 C Uani 0.90154(17) 0.3620(2) 0.62312(8) 1.000 0.0345(9) d . . .
C44 C Uani 0.92884(16) 0.2232(2) 0.66410(9) 1.000 0.0333(8) d . . .
C45 C Uani 0.93084(16) 0.3834(2) 0.69412(9) 1.000 0.0338(9) d . . .
C46 C Uani 0.75182(15) 0.22021(18) 0.71499(7) 1.000 0.0245(7) d . . .
C47 C Uani 0.75889(16) 0.11941(18) 0.69824(8) 1.000 0.0283(8) d . . .
C48 C Uani 0.80754(18) 0.2299(2) 0.75040(8) 1.000 0.0344(9) d . . .
C49 C Uani 0.66535(17) 0.2286(2) 0.72970(8) 1.000 0.0334(9) d . . .
C50 C Uani 0.72323(15) 0.42827(17) 0.68244(7) 1.000 0.0238(7) d . . .
C51 C Uani 0.73581(19) 0.4669(2) 0.72381(8) 1.000 0.0361(9) d . . .
C52 C Uani 0.63307(16) 0.4177(2) 0.67481(9) 1.000 0.0323(8) d . . .
C53 C Uani 0.75286(19) 0.5033(2) 0.65361(8) 1.000 0.0352(9) d . . .
C54 C Uani 0.56550(13) 0.10077(15) 0.59497(6) 1.000 0.0161(6) d . . .
C55 C Uani 0.44259(14) 0.03587(16) 0.59094(7) 1.000 0.0202(7) d . . .
C56 C Uani 0.49036(14) -0.01257(17) 0.56688(7) 1.000 0.0220(7) d . . .
C57 C Uani 0.63507(14) -0.00235(17) 0.54763(7) 1.000 0.0199(7) d . . .
C58 C Uani 0.65505(16) 0.04576(17) 0.51321(7) 1.000 0.0240(7) d . . .
C59 C Uani 0.72135(17) 0.0130(2) 0.49293(7) 1.000 0.0298(8) d . . .
C60 C Uani 0.76371(17) -0.0643(2) 0.50580(8) 1.000 0.0313(8) d . . .
C61 C Uani 0.74328(16) -0.10913(18) 0.54000(7) 1.000 0.0267(8) d . . .
C62 C Uani 0.67849(14) -0.07842(17) 0.56195(7) 1.000 0.0219(7) d . . .
C63 C Uani 0.60553(18) 0.12851(19) 0.49897(7) 1.000 0.0297(8) d . . .
C64 C Uani 0.6515(2) 0.1956(2) 0.47236(8) 1.000 0.0429(10) d . . .
C65 C Uani 0.52994(19) 0.0946(2) 0.47817(9) 1.000 0.0399(9) d . . .
C66 C Uani 0.65892(15) -0.12500(17) 0.60066(7) 1.000 0.0241(7) d . . .
C67 C Uani 0.72900(18) -0.1170(2) 0.62907(8) 1.000 0.0354(9) d . . .
C68 C Uani 0.63484(18) -0.22856(19) 0.59544(9) 1.000 0.0342(8) d . . .
C69 C Uani 0.46357(13) 0.17719(16) 0.63529(7) 1.000 0.0171(6) d . . .
C70 C Uani 0.45258(13) 0.15143(16) 0.67457(7) 1.000 0.0188(6) d . . .
C71 C Uani 0.43321(14) 0.22345(18) 0.70042(7) 1.000 0.0225(7) d . . .
C72 C Uani 0.42598(15) 0.31580(18) 0.68801(7) 1.000 0.0251(7) d . . .
C73 C Uani 0.43525(14) 0.33839(17) 0.64923(7) 1.000 0.0229(7) d . . .
C74 C Uani 0.45268(13) 0.26875(17) 0.62176(7) 1.000 0.0188(6) d . . .
C75 C Uani 0.46033(14) 0.04947(17) 0.68770(7) 1.000 0.0208(7) d . . .
C76 C Uani 0.54756(15) 0.01765(18) 0.69015(8) 1.000 0.0279(8) d . . .
C77 C Uani 0.41924(16) 0.03066(19) 0.72663(7) 1.000 0.0278(8) d . . .
C78 C Uani 0.45593(15) 0.29423(17) 0.57878(7) 1.000 0.0235(7) d . . .
C79 C Uani 0.37814(16) 0.3425(2) 0.56597(8) 1.000 0.0290(8) d . . .
C80 C Uani 0.52595(17) 0.3568(2) 0.56874(9) 1.000 0.0350(9) d . . .
H3A H Uiso 0.53269 0.13083 0.37888 1.000 0.0580 c RU . .
H3B H Uiso 0.45809 0.06117 0.37556 1.000 0.0580 c RU . .
H3C H Uiso 0.44838 0.16126 0.39651 1.000 0.0580 c RU . .
H4A H Uiso 0.48098 0.30043 0.31028 1.000 0.0570 c RU . .
H4B H Uiso 0.54322 0.26980 0.34317 1.000 0.0570 c RU . .
H4C H Uiso 0.45810 0.31104 0.35526 1.000 0.0570 c RU . .
H5A H Uiso 0.48293 0.14266 0.27867 1.000 0.0660 c RU . .
H5B H Uiso 0.47142 0.04957 0.30436 1.000 0.0660 c RU . .
H5C H Uiso 0.55033 0.11172 0.30898 1.000 0.0660 c RU . .
H7A H Uiso 0.34150 0.30767 0.23603 1.000 0.0820 c RU . .
H7B H Uiso 0.41451 0.26692 0.26074 1.000 0.0820 c RU . .
H7C H Uiso 0.35838 0.34670 0.27893 1.000 0.0820 c RU . .
H8A H Uiso 0.28928 0.15667 0.22407 1.000 0.0570 c RU . .
H8B H Uiso 0.26579 0.08502 0.25815 1.000 0.0570 c RU . .
H8C H Uiso 0.35746 0.10422 0.24832 1.000 0.0570 c RU . .
H9A H Uiso 0.20759 0.28250 0.25511 1.000 0.0740 c RU . .
H9B H Uiso 0.22127 0.30929 0.29984 1.000 0.0740 c RU . .
H9C H Uiso 0.18328 0.20952 0.28857 1.000 0.0740 c RU . .
H11A H Uiso 0.31574 -0.01944 0.29969 1.000 0.0630 c RU . .
H11B H Uiso 0.28863 -0.08025 0.33660 1.000 0.0630 c RU . .
H11C H Uiso 0.37484 -0.03233 0.33582 1.000 0.0630 c RU . .
H12A H Uiso 0.18802 0.06698 0.30859 1.000 0.0690 c RU . .
H12B H Uiso 0.17220 0.12720 0.34720 1.000 0.0690 c RU . .
H12C H Uiso 0.16732 0.01459 0.34856 1.000 0.0690 c RU . .
H13A H Uiso 0.34470 0.04078 0.39920 1.000 0.0610 c RU . .
H13B H Uiso 0.25693 -0.00300 0.39931 1.000 0.0610 c RU . .
H13C H Uiso 0.26908 0.10823 0.40433 1.000 0.0610 c RU . .
H15 H Uiso -0.04415 0.48346 0.40948 1.000 0.0210 c RU . .
H16 H Uiso 0.04684 0.58810 0.44519 1.000 0.0220 c RU . .
H19 H Uiso -0.01521 0.10957 0.36699 1.000 0.0300 c RU . .
H20 H Uiso -0.03006 0.14206 0.30127 1.000 0.0310 c RU . .
H21 H Uiso -0.01510 0.29488 0.27820 1.000 0.0270 c RU . .
H23 H Uiso 0.02281 0.27958 0.44210 1.000 0.0290 c RU . .
H24A H Uiso -0.04356 0.09504 0.43163 1.000 0.0470 c RU . .
H24B H Uiso -0.09782 0.18758 0.43402 1.000 0.0470 c RU . .
H24C H Uiso -0.04578 0.15606 0.47078 1.000 0.0470 c RU . .
H25A H Uiso 0.14558 0.20483 0.42702 1.000 0.0470 c RU . .
H25B H Uiso 0.10067 0.10591 0.42265 1.000 0.0470 c RU . .
H25C H Uiso 0.10524 0.15655 0.46420 1.000 0.0470 c RU . .
H26 H Uiso 0.01550 0.49918 0.33627 1.000 0.0250 c RU . .
H27A H Uiso 0.12130 0.53894 0.29591 1.000 0.0390 c RU . .
H27B H Uiso 0.12635 0.43377 0.27924 1.000 0.0390 c RU . .
H27C H Uiso 0.14984 0.45464 0.32353 1.000 0.0390 c RU . .
H28A H Uiso -0.01430 0.43862 0.25822 1.000 0.0430 c RU . .
H28B H Uiso -0.02128 0.54484 0.27352 1.000 0.0430 c RU . .
H28C H Uiso -0.08282 0.46668 0.28841 1.000 0.0430 c RU . .
H31 H Uiso 0.36107 0.66726 0.41721 1.000 0.0290 c RU . .
H32 H Uiso 0.39365 0.64276 0.48165 1.000 0.0350 c RU . .
H33 H Uiso 0.31045 0.55636 0.52206 1.000 0.0330 c RU . .
H35 H Uiso 0.18497 0.58039 0.36920 1.000 0.0250 c RU . .
H36A H Uiso 0.20408 0.73137 0.34271 1.000 0.0550 c RU . .
H36B H Uiso 0.27111 0.75411 0.37443 1.000 0.0550 c RU . .
H36C H Uiso 0.18044 0.74114 0.38763 1.000 0.0550 c RU . .
H37A H Uiso 0.28131 0.59124 0.32009 1.000 0.0480 c RU . .
H37B H Uiso 0.30657 0.51098 0.35038 1.000 0.0480 c RU . .
H37C H Uiso 0.34907 0.61189 0.35168 1.000 0.0480 c RU . .
H38 H Uiso 0.11509 0.48853 0.50063 1.000 0.0290 c RU . .
H39A H Uiso 0.18354 0.55550 0.55519 1.000 0.0450 c RU . .
H39B H Uiso 0.23476 0.46075 0.55862 1.000 0.0450 c RU . .
H39C H Uiso 0.14062 0.45799 0.56558 1.000 0.0450 c RU . .
H40A H Uiso 0.16851 0.35018 0.47173 1.000 0.0460 c RU . .
H40B H Uiso 0.13466 0.32967 0.51441 1.000 0.0460 c RU . .
H40C H Uiso 0.22851 0.33944 0.50761 1.000 0.0460 c RU . .
H43A H Uiso 0.87602 0.32177 0.60357 1.000 0.0520 c RU . .
H43B H Uiso 0.95884 0.36515 0.61799 1.000 0.0520 c RU . .
H43C H Uiso 0.87876 0.42549 0.62183 1.000 0.0520 c RU . .
H44A H Uiso 0.90176 0.18102 0.64580 1.000 0.0500 c RU . .
H44B H Uiso 0.92663 0.19607 0.69031 1.000 0.0500 c RU . .
H44C H Uiso 0.98453 0.23077 0.65623 1.000 0.0500 c RU . .
H45A H Uiso 0.98788 0.38461 0.68821 1.000 0.0510 c RU . .
H45B H Uiso 0.92272 0.35792 0.72033 1.000 0.0510 c RU . .
H45C H Uiso 0.90942 0.44756 0.69282 1.000 0.0510 c RU . .
H47A H Uiso 0.71828 0.11012 0.67813 1.000 0.0430 c RU . .
H47B H Uiso 0.75103 0.07334 0.71913 1.000 0.0430 c RU . .
H47C H Uiso 0.81184 0.11085 0.68682 1.000 0.0430 c RU . .
H48A H Uiso 0.86248 0.21735 0.74237 1.000 0.0520 c RU . .
H48B H Uiso 0.79179 0.18455 0.77048 1.000 0.0520 c RU . .
H48C H Uiso 0.80375 0.29402 0.76087 1.000 0.0520 c RU . .
H49A H Uiso 0.62863 0.22286 0.70768 1.000 0.0500 c RU . .
H49B H Uiso 0.65790 0.29006 0.74223 1.000 0.0500 c RU . .
H49C H Uiso 0.65462 0.17835 0.74853 1.000 0.0500 c RU . .
H51A H Uiso 0.79275 0.47706 0.72834 1.000 0.0540 c RU . .
H51B H Uiso 0.71538 0.42140 0.74281 1.000 0.0540 c RU . .
H51C H Uiso 0.70733 0.52676 0.72664 1.000 0.0540 c RU . .
H52A H Uiso 0.60747 0.47967 0.67655 1.000 0.0480 c RU . .
H52B H Uiso 0.60987 0.37540 0.69428 1.000 0.0480 c RU . .
H52C H Uiso 0.62466 0.39145 0.64876 1.000 0.0480 c RU . .
H53A H Uiso 0.74756 0.47942 0.62698 1.000 0.0530 c RU . .
H53B H Uiso 0.80888 0.51756 0.65894 1.000 0.0530 c RU . .
H53C H Uiso 0.72104 0.56077 0.65652 1.000 0.0530 c RU . .
H55 H Uiso 0.38759 0.02462 0.59534 1.000 0.0240 c RU . .
H56 H Uiso 0.47553 -0.06507 0.55133 1.000 0.0260 c RU . .
H59 H Uiso 0.73764 0.04445 0.46985 1.000 0.0360 c RU . .
H60 H Uiso 0.80742 -0.08684 0.49095 1.000 0.0380 c RU . .
H61 H Uiso 0.77370 -0.16151 0.54868 1.000 0.0320 c RU . .
H63 H Uiso 0.58848 0.16527 0.52236 1.000 0.0360 c RU . .
H64A H Uiso 0.66306 0.16402 0.44764 1.000 0.0640 c RU . .
H64B H Uiso 0.70159 0.21379 0.48493 1.000 0.0640 c RU . .
H64C H Uiso 0.61946 0.25209 0.46745 1.000 0.0640 c RU . .
H65A H Uiso 0.49735 0.14908 0.47092 1.000 0.0600 c RU . .
H65B H Uiso 0.49952 0.05347 0.49562 1.000 0.0600 c RU . .
H65C H Uiso 0.54471 0.05944 0.45470 1.000 0.0600 c RU . .
H66 H Uiso 0.61265 -0.09077 0.61229 1.000 0.0290 c RU . .
H67A H Uiso 0.77434 -0.15295 0.61899 1.000 0.0530 c RU . .
H67B H Uiso 0.71331 -0.14236 0.65446 1.000 0.0530 c RU . .
H67C H Uiso 0.74412 -0.05065 0.63191 1.000 0.0530 c RU . .
H68A H Uiso 0.58882 -0.23243 0.57801 1.000 0.0510 c RU . .
H68B H Uiso 0.62093 -0.25556 0.62079 1.000 0.0510 c RU . .
H68C H Uiso 0.67941 -0.26382 0.58420 1.000 0.0510 c RU . .
H71 H Uiso 0.42479 0.20887 0.72708 1.000 0.0270 c RU . .
H72 H Uiso 0.41455 0.36407 0.70634 1.000 0.0300 c RU . .
H73 H Uiso 0.42971 0.40205 0.64110 1.000 0.0280 c RU . .
H75 H Uiso 0.43357 0.00930 0.66769 1.000 0.0250 c RU . .
H76A H Uiso 0.57507 0.03418 0.66595 1.000 0.0420 c RU . .
H76B H Uiso 0.54970 -0.05077 0.69396 1.000 0.0420 c RU . .
H76C H Uiso 0.57356 0.04923 0.71209 1.000 0.0420 c RU . .
H77A H Uiso 0.36398 0.05252 0.72535 1.000 0.0420 c RU . .
H77B H Uiso 0.44730 0.06452 0.74735 1.000 0.0420 c RU . .
H77C H Uiso 0.42012 -0.03712 0.73213 1.000 0.0420 c RU . .
H78 H Uiso 0.46143 0.23440 0.56363 1.000 0.0280 c RU . .
H79A H Uiso 0.37699 0.34744 0.53754 1.000 0.0430 c RU . .
H79B H Uiso 0.37535 0.40575 0.57739 1.000 0.0430 c RU . .
H79C H Uiso 0.33259 0.30513 0.57484 1.000 0.0430 c RU . .
H80A H Uiso 0.52788 0.36648 0.54052 1.000 0.0530 c RU . .
H80B H Uiso 0.57535 0.32664 0.57739 1.000 0.0530 c RU . .
H80C H Uiso 0.51997 0.41779 0.58181 1.000 0.0530 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O1 1.7118(18) . . yes
Si1 O2 1.7120(18) . . yes
Si1 O4 1.5851(18) . . yes
Si1 N1 1.609(2) . . yes
Si1 C1 2.162(2) . . yes
Si2 O4 1.6484(18) . . yes
Si2 C2 1.923(3) . . yes
Si2 C6 1.914(3) . . yes
Si2 C10 1.924(3) . . yes
Si3 O8 1.5860(18) . . yes
Si3 N4 1.612(2) . . yes
Si3 C41 2.165(3) . . yes
Si3 O5 1.7151(18) . . yes
Si3 O6 1.7102(19) . . yes
Si4 C46 1.921(3) . . yes
Si4 O8 1.6470(18) . . yes
Si4 C42 1.921(3) . . yes
Si4 C50 1.917(3) . . yes
O1 C1 1.360(3) . . yes
O2 C1 1.362(3) . . yes
O3 C1 1.196(3) . . yes
N1 C14 1.299(3) . . yes
N2 C14 1.375(3) . . yes
N2 C17 1.441(3) . . yes
N2 C15 1.392(3) . . yes
N3 C16 1.400(3) . . yes
N3 C29 1.437(3) . . yes
N3 C14 1.367(3) . . yes
C2 C5 1.538(4) . . no
C2 C3 1.545(4) . . no
C2 C4 1.532(4) . . no
O5 C41 1.361(3) . . yes
O6 C41 1.363(3) . . yes
C6 C9 1.535(5) . . no
C6 C7 1.536(5) . . no
C6 C8 1.537(4) . . no
O7 C41 1.189(3) . . yes
C10 C11 1.533(4) . . no
C10 C12 1.549(4) . . no
C10 C13 1.544(4) . . no
C15 C16 1.336(3) . . no
C17 C18 1.403(3) . . no
C17 C22 1.407(3) . . no
C18 C23 1.519(3) . . no
C18 C19 1.391(4) . . no
C19 C20 1.383(4) . . no
C20 C21 1.381(4) . . no
C21 C22 1.389(3) . . no
C22 C26 1.527(3) . . no
C23 C24 1.540(4) . . no
C23 C25 1.535(4) . . no
C26 C27 1.527(4) . . no
C26 C28 1.529(4) . . no
C29 C34 1.407(3) . . no
C29 C30 1.396(3) . . no
C30 C31 1.393(3) . . no
C30 C35 1.521(3) . . no
C31 C32 1.371(4) . . no
C32 C33 1.382(4) . . no
C33 C34 1.390(3) . . no
C34 C38 1.525(3) . . no
C35 C36 1.531(4) . . no
C35 C37 1.523(4) . . no
C38 C40 1.527(4) . . no
C38 C39 1.531(3) . . no
C3 H3C 0.9800 . . no
C3 H3A 0.9800 . . no
C3 H3B 0.9800 . . no
C4 H4A 0.9800 . . no
N4 C54 1.296(3) . . yes
C4 H4B 0.9800 . . no
C4 H4C 0.9800 . . no
C5 H5A 0.9800 . . no
N5 C54 1.366(3) . . yes
N5 C56 1.394(3) . . yes
N5 C57 1.442(3) . . yes
C5 H5B 0.9800 . . no
C5 H5C 0.9800 . . no
N6 C54 1.367(3) . . yes
N6 C69 1.435(3) . . yes
N6 C55 1.399(3) . . yes
C7 H7B 0.9800 . . no
C7 H7C 0.9800 . . no
C7 H7A 0.9800 . . no
C8 H8C 0.9800 . . no
C8 H8A 0.9800 . . no
C8 H8B 0.9800 . . no
C9 H9C 0.9800 . . no
C9 H9B 0.9800 . . no
C9 H9A 0.9800 . . no
C11 H11A 0.9800 . . no
C11 H11C 0.9800 . . no
C11 H11B 0.9800 . . no
C12 H12B 0.9800 . . no
C12 H12C 0.9800 . . no
C12 H12A 0.9800 . . no
C13 H13A 0.9800 . . no
C13 H13B 0.9800 . . no
C13 H13C 0.9800 . . no
C15 H15 0.9500 . . no
C16 H16 0.9500 . . no
C19 H19 0.9500 . . no
C20 H20 0.9500 . . no
C21 H21 0.9500 . . no
C23 H23 1.0000 . . no
C24 H24C 0.9800 . . no
C24 H24B 0.9800 . . no
C24 H24A 0.9800 . . no
C25 H25A 0.9800 . . no
C25 H25B 0.9800 . . no
C25 H25C 0.9800 . . no
C26 H26 1.0000 . . no
C27 H27C 0.9800 . . no
C27 H27A 0.9800 . . no
C27 H27B 0.9800 . . no
C28 H28A 0.9800 . . no
C28 H28B 0.9800 . . no
C28 H28C 0.9800 . . no
C31 H31 0.9500 . . no
C32 H32 0.9500 . . no
C33 H33 0.9500 . . no
C35 H35 1.0000 . . no
C36 H36C 0.9800 . . no
C36 H36B 0.9800 . . no
C36 H36A 0.9800 . . no
C37 H37B 0.9800 . . no
C37 H37C 0.9800 . . no
C37 H37A 0.9800 . . no
C38 H38 1.0000 . . no
C39 H39A 0.9800 . . no
C39 H39B 0.9800 . . no
C39 H39C 0.9800 . . no
C40 H40B 0.9800 . . no
C40 H40C 0.9800 . . no
C40 H40A 0.9800 . . no
C42 C43 1.546(4) . . no
C42 C44 1.542(4) . . no
C42 C45 1.552(4) . . no
C46 C47 1.546(4) . . no
C46 C48 1.542(4) . . no
C46 C49 1.543(4) . . no
C50 C51 1.539(4) . . no
C50 C52 1.545(4) . . no
C50 C53 1.537(4) . . no
C55 C56 1.342(3) . . no
C57 C58 1.407(3) . . no
C57 C62 1.393(3) . . no
C58 C59 1.394(4) . . no
C58 C63 1.520(4) . . no
C59 C60 1.380(4) . . no
C60 C61 1.380(4) . . no
C61 C62 1.394(4) . . no
C62 C66 1.522(3) . . no
C63 C64 1.529(4) . . no
C63 C65 1.535(4) . . no
C66 C67 1.534(4) . . no
C66 C68 1.534(4) . . no
C69 C70 1.411(3) . . no
C69 C74 1.392(3) . . no
C70 C71 1.393(3) . . no
C70 C75 1.521(3) . . no
C71 C72 1.383(4) . . no
C72 C73 1.380(3) . . no
C73 C74 1.398(3) . . no
C74 C78 1.522(3) . . no
C75 C76 1.536(3) . . no
C75 C77 1.529(3) . . no
C78 C79 1.540(4) . . no
C78 C80 1.514(4) . . no
C43 H43A 0.9800 . . no
C43 H43B 0.9800 . . no
C43 H43C 0.9800 . . no
C44 H44A 0.9800 . . no
C44 H44B 0.9800 . . no
C44 H44C 0.9800 . . no
C45 H45A 0.9800 . . no
C45 H45B 0.9800 . . no
C45 H45C 0.9800 . . no
C47 H47A 0.9800 . . no
C47 H47B 0.9800 . . no
C47 H47C 0.9800 . . no
C48 H48A 0.9800 . . no
C48 H48B 0.9800 . . no
C48 H48C 0.9800 . . no
C49 H49A 0.9800 . . no
C49 H49B 0.9800 . . no
C49 H49C 0.9800 . . no
C51 H51A 0.9800 . . no
C51 H51B 0.9800 . . no
C51 H51C 0.9800 . . no
C52 H52A 0.9800 . . no
C52 H52B 0.9800 . . no
C52 H52C 0.9800 . . no
C53 H53A 0.9800 . . no
C53 H53B 0.9800 . . no
C53 H53C 0.9800 . . no
C55 H55 0.9500 . . no
C56 H56 0.9500 . . no
C59 H59 0.9500 . . no
C60 H60 0.9500 . . no
C61 H61 0.9500 . . no
C63 H63 1.0000 . . no
C64 H64A 0.9800 . . no
C64 H64B 0.9800 . . no
C64 H64C 0.9800 . . no
C65 H65A 0.9800 . . no
C65 H65B 0.9800 . . no
C65 H65C 0.9800 . . no
C66 H66 1.0000 . . no
C67 H67A 0.9800 . . no
C67 H67B 0.9800 . . no
C67 H67C 0.9800 . . no
C68 H68A 0.9800 . . no
C68 H68B 0.9800 . . no
C68 H68C 0.9800 . . no
C71 H71 0.9500 . . no
C72 H72 0.9500 . . no
C73 H73 0.9500 . . no
C75 H75 1.0000 . . no
C76 H76A 0.9800 . . no
C76 H76B 0.9800 . . no
C76 H76C 0.9800 . . no
C77 H77A 0.9800 . . no
C77 H77B 0.9800 . . no
C77 H77C 0.9800 . . no
C78 H78 1.0000 . . no
C79 H79A 0.9800 . . no
C79 H79B 0.9800 . . no
C79 H79C 0.9800 . . no
C80 H80A 0.9800 . . no
C80 H80B 0.9800 . . no
C80 H80C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Si1 O2 78.00(9) . . . yes
O1 Si1 O4 108.96(9) . . . yes
O1 Si1 N1 122.26(10) . . . yes
O2 Si1 O4 110.18(9) . . . yes
O2 Si1 N1 120.40(10) . . . yes
O4 Si1 N1 112.48(10) . . . yes
O4 Si1 C1 114.39(10) . . . yes
N1 Si1 C1 133.13(10) . . . yes
O4 Si2 C2 105.11(10) . . . yes
O4 Si2 C6 105.03(10) . . . yes
O4 Si2 C10 106.49(11) . . . yes
C2 Si2 C6 113.08(12) . . . yes
C2 Si2 C10 114.35(12) . . . yes
C6 Si2 C10 111.85(12) . . . yes
O5 Si3 O6 77.93(9) . . . yes
O5 Si3 O8 109.93(9) . . . yes
O5 Si3 N4 122.59(10) . . . yes
O6 Si3 O8 108.46(9) . . . yes
O6 Si3 N4 120.99(10) . . . yes
O8 Si3 N4 112.30(10) . . . yes
O8 Si3 C41 113.68(10) . . . yes
N4 Si3 C41 133.98(10) . . . yes
O8 Si4 C42 105.18(11) . . . yes
O8 Si4 C46 106.16(10) . . . yes
O8 Si4 C50 105.04(10) . . . yes
C42 Si4 C46 112.98(12) . . . yes
C42 Si4 C50 113.95(11) . . . yes
C46 Si4 C50 112.58(11) . . . yes
Si1 O1 C1 88.69(14) . . . yes
Si1 O2 C1 88.61(14) . . . yes
Si1 O4 Si2 165.07(12) . . . yes
Si1 N1 C14 149.97(18) . . . yes
C14 N2 C15 109.77(18) . . . yes
C15 N2 C17 126.66(18) . . . yes
C14 N2 C17 123.43(18) . . . yes
C14 N3 C16 110.10(18) . . . yes
C16 N3 C29 125.43(18) . . . yes
C14 N3 C29 124.45(19) . . . yes
Si1 C1 O1 52.33(11) . . . yes
Si1 C1 O2 52.34(11) . . . yes
O1 C1 O2 104.62(19) . . . yes
O1 C1 O3 127.7(2) . . . yes
Si1 C1 O3 177.7(2) . . . yes
O2 C1 O3 127.6(2) . . . yes
C4 C2 C5 109.6(2) . . . no
Si2 C2 C3 110.49(18) . . . yes
Si2 C2 C4 110.58(18) . . . yes
Si2 C2 C5 112.54(18) . . . yes
C3 C2 C4 106.7(2) . . . no
C3 C2 C5 106.8(2) . . . no
Si3 O5 C41 88.68(14) . . . yes
Si2 C6 C7 111.9(2) . . . yes
Si2 C6 C8 113.16(18) . . . yes
Si2 C6 C9 110.12(19) . . . yes
C7 C6 C8 106.8(2) . . . no
C7 C6 C9 106.0(3) . . . no
C8 C6 C9 108.5(3) . . . no
Si3 O6 C41 88.82(14) . . . yes
Si3 O8 Si4 160.08(12) . . . yes
Si2 C10 C12 110.8(2) . . . yes
Si2 C10 C11 112.2(2) . . . yes
C12 C10 C13 106.0(2) . . . no
C11 C10 C13 107.9(2) . . . no
Si2 C10 C13 111.73(19) . . . yes
C11 C10 C12 108.1(3) . . . no
N2 C14 N3 105.08(18) . . . yes
N1 C14 N3 130.4(2) . . . yes
N1 C14 N2 124.5(2) . . . yes
N2 C15 C16 107.90(19) . . . yes
N3 C16 C15 107.2(2) . . . yes
N2 C17 C18 119.2(2) . . . yes
N2 C17 C22 117.87(19) . . . yes
C18 C17 C22 122.9(2) . . . no
C17 C18 C19 116.6(2) . . . no
C19 C18 C23 120.4(2) . . . no
C17 C18 C23 123.0(2) . . . no
C18 C19 C20 121.7(2) . . . no
C19 C20 C21 120.3(2) . . . no
C20 C21 C22 121.0(2) . . . no
C21 C22 C26 121.1(2) . . . no
C17 C22 C26 121.5(2) . . . no
C17 C22 C21 117.4(2) . . . no
C18 C23 C24 112.4(2) . . . no
C18 C23 C25 111.2(2) . . . no
C24 C23 C25 108.8(2) . . . no
C22 C26 C27 111.1(2) . . . no
C22 C26 C28 112.8(2) . . . no
C27 C26 C28 109.4(2) . . . no
N3 C29 C34 118.6(2) . . . yes
N3 C29 C30 118.6(2) . . . yes
C30 C29 C34 122.8(2) . . . no
C29 C30 C31 117.3(2) . . . no
C29 C30 C35 122.9(2) . . . no
C31 C30 C35 119.8(2) . . . no
C30 C31 C32 121.2(2) . . . no
C31 C32 C33 120.7(2) . . . no
C32 C33 C34 121.0(2) . . . no
C29 C34 C38 120.6(2) . . . no
C33 C34 C38 122.3(2) . . . no
C29 C34 C33 117.1(2) . . . no
C30 C35 C36 110.6(2) . . . no
C30 C35 C37 112.2(2) . . . no
C36 C35 C37 110.3(2) . . . no
C34 C38 C39 112.8(2) . . . no
C34 C38 C40 111.9(2) . . . no
C39 C38 C40 109.4(2) . . . no
C2 C3 H3B 109.00 . . . no
C2 C3 H3C 109.00 . . . no
C2 C3 H3A 109.00 . . . no
H3A C3 H3C 109.00 . . . no
H3B C3 H3C 109.00 . . . no
H3A C3 H3B 109.00 . . . no
C2 C4 H4A 109.00 . . . no
C2 C4 H4B 109.00 . . . no
H4A C4 H4B 109.00 . . . no
H4A C4 H4C 110.00 . . . no
C2 C4 H4C 109.00 . . . no
Si3 N4 C54 149.53(18) . . . yes
H4B C4 H4C 109.00 . . . no
C2 C5 H5B 109.00 . . . no
C2 C5 H5C 109.00 . . . no
H5A C5 H5C 109.00 . . . no
H5B C5 H5C 109.00 . . . no
H5A C5 H5B 109.00 . . . no
C2 C5 H5A 109.00 . . . no
C54 N5 C56 110.03(19) . . . yes
C54 N5 C57 124.2(2) . . . yes
C56 N5 C57 125.79(19) . . . yes
C54 N6 C55 109.98(19) . . . yes
C54 N6 C69 122.35(18) . . . yes
C55 N6 C69 127.64(19) . . . yes
C6 C7 H7A 109.00 . . . no
C6 C7 H7B 109.00 . . . no
C6 C7 H7C 109.00 . . . no
H7A C7 H7B 109.00 . . . no
H7A C7 H7C 109.00 . . . no
H7B C7 H7C 110.00 . . . no
C6 C8 H8A 110.00 . . . no
H8B C8 H8C 109.00 . . . no
H8A C8 H8C 109.00 . . . no
H8A C8 H8B 109.00 . . . no
C6 C8 H8B 109.00 . . . no
C6 C8 H8C 110.00 . . . no
C6 C9 H9C 109.00 . . . no
H9B C9 H9C 109.00 . . . no
H9A C9 H9B 109.00 . . . no
H9A C9 H9C 110.00 . . . no
C6 C9 H9B 109.00 . . . no
C6 C9 H9A 109.00 . . . no
C10 C11 H11C 109.00 . . . no
H11A C11 H11B 109.00 . . . no
H11A C11 H11C 110.00 . . . no
H11B C11 H11C 109.00 . . . no
C10 C11 H11A 109.00 . . . no
C10 C11 H11B 109.00 . . . no
C10 C12 H12A 109.00 . . . no
H12A C12 H12C 109.00 . . . no
H12B C12 H12C 109.00 . . . no
C10 C12 H12B 109.00 . . . no
C10 C12 H12C 109.00 . . . no
H12A C12 H12B 109.00 . . . no
C10 C13 H13A 109.00 . . . no
C10 C13 H13B 110.00 . . . no
C10 C13 H13C 109.00 . . . no
H13B C13 H13C 110.00 . . . no
H13A C13 H13B 109.00 . . . no
H13A C13 H13C 109.00 . . . no
N2 C15 H15 126.00 . . . no
C16 C15 H15 126.00 . . . no
C15 C16 H16 126.00 . . . no
N3 C16 H16 126.00 . . . no
C20 C19 H19 119.00 . . . no
C18 C19 H19 119.00 . . . no
C19 C20 H20 120.00 . . . no
C21 C20 H20 120.00 . . . no
C22 C21 H21 120.00 . . . no
C20 C21 H21 119.00 . . . no
C24 C23 H23 108.00 . . . no
C25 C23 H23 108.00 . . . no
C18 C23 H23 108.00 . . . no
C23 C24 H24B 109.00 . . . no
C23 C24 H24C 109.00 . . . no
H24A C24 H24B 109.00 . . . no
H24A C24 H24C 109.00 . . . no
H24B C24 H24C 109.00 . . . no
C23 C24 H24A 109.00 . . . no
C23 C25 H25A 109.00 . . . no
H25A C25 H25B 109.00 . . . no
H25A C25 H25C 109.00 . . . no
H25B C25 H25C 110.00 . . . no
C23 C25 H25B 109.00 . . . no
C23 C25 H25C 109.00 . . . no
C28 C26 H26 108.00 . . . no
C22 C26 H26 108.00 . . . no
C27 C26 H26 108.00 . . . no
C26 C27 H27B 109.00 . . . no
C26 C27 H27C 109.00 . . . no
H27A C27 H27B 109.00 . . . no
H27A C27 H27C 109.00 . . . no
H27B C27 H27C 109.00 . . . no
C26 C27 H27A 109.00 . . . no
C26 C28 H28A 109.00 . . . no
H28B C28 H28C 109.00 . . . no
H28A C28 H28C 109.00 . . . no
H28A C28 H28B 109.00 . . . no
C26 C28 H28B 109.00 . . . no
C26 C28 H28C 109.00 . . . no
C32 C31 H31 119.00 . . . no
C30 C31 H31 119.00 . . . no
C33 C32 H32 120.00 . . . no
C31 C32 H32 120.00 . . . no
C32 C33 H33 120.00 . . . no
C34 C33 H33 120.00 . . . no
C36 C35 H35 108.00 . . . no
C37 C35 H35 108.00 . . . no
C30 C35 H35 108.00 . . . no
C35 C36 H36C 109.00 . . . no
C35 C36 H36A 109.00 . . . no
C35 C36 H36B 109.00 . . . no
H36B C36 H36C 110.00 . . . no
H36A C36 H36B 110.00 . . . no
H36A C36 H36C 109.00 . . . no
C35 C37 H37B 109.00 . . . no
H37A C37 H37C 109.00 . . . no
C35 C37 H37C 109.00 . . . no
H37A C37 H37B 109.00 . . . no
C35 C37 H37A 109.00 . . . no
H37B C37 H37C 109.00 . . . no
C39 C38 H38 108.00 . . . no
C40 C38 H38 108.00 . . . no
C34 C38 H38 108.00 . . . no
C38 C39 H39C 109.00 . . . no
C38 C39 H39A 109.00 . . . no
C38 C39 H39B 109.00 . . . no
H39B C39 H39C 110.00 . . . no
H39A C39 H39B 109.00 . . . no
H39A C39 H39C 109.00 . . . no
C38 C40 H40C 109.00 . . . no
H40B C40 H40C 109.00 . . . no
H40A C40 H40B 109.00 . . . no
H40A C40 H40C 109.00 . . . no
C38 C40 H40B 109.00 . . . no
C38 C40 H40A 109.00 . . . no
Si3 C41 O5 52.37(11) . . . yes
Si3 C41 O6 52.16(11) . . . yes
Si3 C41 O7 177.1(2) . . . yes
O5 C41 O6 104.47(19) . . . yes
O5 C41 O7 127.7(2) . . . yes
O6 C41 O7 127.8(2) . . . yes
Si4 C42 C43 110.71(18) . . . yes
Si4 C42 C44 111.91(18) . . . yes
Si4 C42 C45 112.37(18) . . . yes
C43 C42 C44 105.9(2) . . . no
C43 C42 C45 108.1(2) . . . no
C44 C42 C45 107.6(2) . . . no
Si4 C46 C47 109.01(17) . . . yes
Si4 C46 C48 112.69(18) . . . yes
Si4 C46 C49 112.35(18) . . . yes
C47 C46 C48 109.3(2) . . . no
C47 C46 C49 105.4(2) . . . no
C48 C46 C49 107.8(2) . . . no
Si4 C50 C51 112.29(18) . . . yes
Si4 C50 C52 109.86(17) . . . yes
Si4 C50 C53 111.68(18) . . . yes
C51 C50 C52 109.0(2) . . . no
C51 C50 C53 107.7(2) . . . no
C52 C50 C53 106.0(2) . . . no
N4 C54 N5 130.4(2) . . . yes
N4 C54 N6 124.3(2) . . . yes
N5 C54 N6 105.33(19) . . . yes
N6 C55 C56 107.1(2) . . . yes
N5 C56 C55 107.5(2) . . . yes
N5 C57 C58 118.2(2) . . . yes
N5 C57 C62 118.5(2) . . . yes
C58 C57 C62 123.3(2) . . . no
C57 C58 C59 116.7(2) . . . no
C57 C58 C63 121.0(2) . . . no
C59 C58 C63 122.3(2) . . . no
C58 C59 C60 121.1(2) . . . no
C59 C60 C61 120.7(3) . . . no
C60 C61 C62 120.7(2) . . . no
C57 C62 C61 117.4(2) . . . no
C57 C62 C66 122.2(2) . . . no
C61 C62 C66 120.4(2) . . . no
C58 C63 C64 113.4(2) . . . no
C58 C63 C65 111.2(2) . . . no
C64 C63 C65 109.5(2) . . . no
C62 C66 C67 111.0(2) . . . no
C62 C66 C68 111.8(2) . . . no
C67 C66 C68 110.4(2) . . . no
N6 C69 C70 118.3(2) . . . yes
N6 C69 C74 118.7(2) . . . yes
C70 C69 C74 123.0(2) . . . no
C69 C70 C71 116.8(2) . . . no
C69 C70 C75 121.3(2) . . . no
C71 C70 C75 121.9(2) . . . no
C70 C71 C72 121.2(2) . . . no
C71 C72 C73 120.5(2) . . . no
C72 C73 C74 120.8(2) . . . no
C69 C74 C73 117.5(2) . . . no
C69 C74 C78 122.8(2) . . . no
C73 C74 C78 119.7(2) . . . no
C70 C75 C76 112.18(19) . . . no
C70 C75 C77 112.8(2) . . . no
C76 C75 C77 109.4(2) . . . no
C74 C78 C79 110.7(2) . . . no
C74 C78 C80 112.9(2) . . . no
C79 C78 C80 109.5(2) . . . no
C42 C43 H43A 109.00 . . . no
C42 C43 H43B 109.00 . . . no
C42 C43 H43C 109.00 . . . no
H43A C43 H43B 109.00 . . . no
H43A C43 H43C 109.00 . . . no
H43B C43 H43C 110.00 . . . no
C42 C44 H44A 109.00 . . . no
C42 C44 H44B 109.00 . . . no
C42 C44 H44C 110.00 . . . no
H44A C44 H44B 109.00 . . . no
H44A C44 H44C 109.00 . . . no
H44B C44 H44C 109.00 . . . no
C42 C45 H45A 109.00 . . . no
C42 C45 H45B 109.00 . . . no
C42 C45 H45C 109.00 . . . no
H45A C45 H45B 109.00 . . . no
H45A C45 H45C 109.00 . . . no
H45B C45 H45C 109.00 . . . no
C46 C47 H47A 109.00 . . . no
C46 C47 H47B 109.00 . . . no
C46 C47 H47C 109.00 . . . no
H47A C47 H47B 109.00 . . . no
H47A C47 H47C 109.00 . . . no
H47B C47 H47C 109.00 . . . no
C46 C48 H48A 109.00 . . . no
C46 C48 H48B 109.00 . . . no
C46 C48 H48C 109.00 . . . no
H48A C48 H48B 109.00 . . . no
H48A C48 H48C 109.00 . . . no
H48B C48 H48C 109.00 . . . no
C46 C49 H49A 109.00 . . . no
C46 C49 H49B 109.00 . . . no
C46 C49 H49C 109.00 . . . no
H49A C49 H49B 109.00 . . . no
H49A C49 H49C 110.00 . . . no
H49B C49 H49C 109.00 . . . no
C50 C51 H51A 109.00 . . . no
C50 C51 H51B 109.00 . . . no
C50 C51 H51C 109.00 . . . no
H51A C51 H51B 109.00 . . . no
H51A C51 H51C 109.00 . . . no
H51B C51 H51C 109.00 . . . no
C50 C52 H52A 109.00 . . . no
C50 C52 H52B 109.00 . . . no
C50 C52 H52C 109.00 . . . no
H52A C52 H52B 109.00 . . . no
H52A C52 H52C 109.00 . . . no
H52B C52 H52C 110.00 . . . no
C50 C53 H53A 109.00 . . . no
C50 C53 H53B 109.00 . . . no
C50 C53 H53C 109.00 . . . no
H53A C53 H53B 109.00 . . . no
H53A C53 H53C 109.00 . . . no
H53B C53 H53C 109.00 . . . no
N6 C55 H55 126.00 . . . no
C56 C55 H55 126.00 . . . no
N5 C56 H56 126.00 . . . no
C55 C56 H56 126.00 . . . no
C58 C59 H59 119.00 . . . no
C60 C59 H59 119.00 . . . no
C59 C60 H60 120.00 . . . no
C61 C60 H60 120.00 . . . no
C60 C61 H61 120.00 . . . no
C62 C61 H61 120.00 . . . no
C58 C63 H63 108.00 . . . no
C64 C63 H63 108.00 . . . no
C65 C63 H63 107.00 . . . no
C63 C64 H64A 110.00 . . . no
C63 C64 H64B 109.00 . . . no
C63 C64 H64C 110.00 . . . no
H64A C64 H64B 109.00 . . . no
H64A C64 H64C 109.00 . . . no
H64B C64 H64C 109.00 . . . no
C63 C65 H65A 110.00 . . . no
C63 C65 H65B 109.00 . . . no
C63 C65 H65C 109.00 . . . no
H65A C65 H65B 109.00 . . . no
H65A C65 H65C 109.00 . . . no
H65B C65 H65C 109.00 . . . no
C62 C66 H66 108.00 . . . no
C67 C66 H66 108.00 . . . no
C68 C66 H66 108.00 . . . no
C66 C67 H67A 109.00 . . . no
C66 C67 H67B 109.00 . . . no
C66 C67 H67C 109.00 . . . no
H67A C67 H67B 109.00 . . . no
H67A C67 H67C 109.00 . . . no
H67B C67 H67C 109.00 . . . no
C66 C68 H68A 109.00 . . . no
C66 C68 H68B 109.00 . . . no
C66 C68 H68C 109.00 . . . no
H68A C68 H68B 109.00 . . . no
H68A C68 H68C 109.00 . . . no
H68B C68 H68C 109.00 . . . no
C70 C71 H71 119.00 . . . no
C72 C71 H71 119.00 . . . no
C71 C72 H72 120.00 . . . no
C73 C72 H72 120.00 . . . no
C72 C73 H73 120.00 . . . no
C74 C73 H73 120.00 . . . no
C70 C75 H75 107.00 . . . no
C76 C75 H75 107.00 . . . no
C77 C75 H75 107.00 . . . no
C75 C76 H76A 109.00 . . . no
C75 C76 H76B 109.00 . . . no
C75 C76 H76C 109.00 . . . no
H76A C76 H76B 109.00 . . . no
H76A C76 H76C 109.00 . . . no
H76B C76 H76C 109.00 . . . no
C75 C77 H77A 109.00 . . . no
C75 C77 H77B 109.00 . . . no
C75 C77 H77C 109.00 . . . no
H77A C77 H77B 109.00 . . . no
H77A C77 H77C 109.00 . . . no
H77B C77 H77C 109.00 . . . no
C74 C78 H78 108.00 . . . no
C79 C78 H78 108.00 . . . no
C80 C78 H78 108.00 . . . no
C78 C79 H79A 109.00 . . . no
C78 C79 H79B 109.00 . . . no
C78 C79 H79C 109.00 . . . no
H79A C79 H79B 109.00 . . . no
H79A C79 H79C 109.00 . . . no
H79B C79 H79C 109.00 . . . no
C78 C80 H80A 109.00 . . . no
C78 C80 H80B 109.00 . . . no
C78 C80 H80C 109.00 . . . no
H80A C80 H80B 109.00 . . . no
H80A C80 H80C 109.00 . . . no
H80B C80 H80C 109.00 . . . no

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
O2 Si1 O1 C1 1.81(13) . . . . no
O4 Si1 O1 C1 -105.64(14) . . . . no
N1 Si1 O1 C1 120.34(15) . . . . no
O1 Si1 O2 C1 -1.81(13) . . . . no
O4 Si1 O2 C1 104.20(14) . . . . no
N1 Si1 O2 C1 -122.34(15) . . . . no
O1 Si1 N1 C14 -43.2(4) . . . . no
O2 Si1 N1 C14 51.7(4) . . . . no
O4 Si1 N1 C14 -175.8(3) . . . . no
C1 Si1 N1 C14 4.8(4) . . . . no
O1 Si1 C1 O2 177.2(2) . . . . no
O2 Si1 C1 O1 -177.2(2) . . . . no
O4 Si1 C1 O1 90.39(15) . . . . no
O4 Si1 C1 O2 -92.42(14) . . . . no
N1 Si1 C1 O1 -90.29(17) . . . . no
N1 Si1 C1 O2 86.90(18) . . . . no
O4 Si2 C2 C3 74.59(19) . . . . no
O4 Si2 C2 C4 -43.3(2) . . . . no
O4 Si2 C2 C5 -166.20(18) . . . . no
C6 Si2 C2 C3 -171.39(17) . . . . no
C6 Si2 C2 C4 70.8(2) . . . . no
C6 Si2 C2 C5 -52.2(2) . . . . no
C10 Si2 C2 C3 -41.8(2) . . . . no
C10 Si2 C2 C4 -159.69(19) . . . . no
C10 Si2 C2 C5 77.4(2) . . . . no
O4 Si2 C6 C7 76.9(2) . . . . no
O4 Si2 C6 C8 -162.4(2) . . . . no
O4 Si2 C6 C9 -40.8(2) . . . . no
C2 Si2 C6 C7 -37.2(2) . . . . no
C2 Si2 C6 C8 83.5(2) . . . . no
C2 Si2 C6 C9 -154.9(2) . . . . no
C10 Si2 C6 C7 -168.1(2) . . . . no
C10 Si2 C6 C8 -47.3(2) . . . . no
C10 Si2 C6 C9 74.3(2) . . . . no
O4 Si2 C10 C11 -168.37(19) . . . . no
O4 Si2 C10 C12 70.8(2) . . . . no
O4 Si2 C10 C13 -47.1(2) . . . . no
C2 Si2 C10 C11 -52.8(2) . . . . no
C2 Si2 C10 C12 -173.58(19) . . . . no
C2 Si2 C10 C13 68.5(2) . . . . no
C6 Si2 C10 C11 77.4(2) . . . . no
C6 Si2 C10 C12 -43.4(2) . . . . no
C6 Si2 C10 C13 -161.35(19) . . . . no
O6 Si3 N4 C54 50.8(4) . . . . no
O8 Si3 N4 C54 -179.0(3) . . . . no
C41 Si3 N4 C54 3.6(4) . . . . no
O5 Si3 C41 O6 176.7(2) . . . . no
O6 Si3 C41 O5 -176.7(2) . . . . no
O8 Si3 C41 O5 92.84(15) . . . . no
O8 Si3 C41 O6 -90.46(15) . . . . no
N4 Si3 C41 O5 -89.82(18) . . . . no
O6 Si3 O5 C41 2.12(13) . . . . no
O8 Si3 O5 C41 -103.36(15) . . . . no
N4 Si3 O5 C41 121.35(16) . . . . no
O5 Si3 O6 C41 -2.12(13) . . . . no
O8 Si3 O6 C41 105.10(14) . . . . no
N4 Si3 O6 C41 -123.05(15) . . . . no
O5 Si3 N4 C54 -44.7(4) . . . . no
N4 Si3 C41 O6 86.89(18) . . . . no
C50 Si4 C42 C44 171.46(18) . . . . no
O8 Si4 C46 C47 38.10(19) . . . . no
O8 Si4 C46 C48 159.58(17) . . . . no
O8 Si4 C46 C49 -78.36(19) . . . . no
C42 Si4 C46 C47 -76.7(2) . . . . no
C42 Si4 C46 C48 44.8(2) . . . . no
C42 Si4 C46 C49 166.87(18) . . . . no
C50 Si4 C42 C45 50.3(2) . . . . no
O8 Si4 C42 C43 43.8(2) . . . . no
O8 Si4 C42 C44 -74.0(2) . . . . no
O8 Si4 C42 C45 164.82(18) . . . . no
C46 Si4 C42 C43 159.15(18) . . . . no
C46 Si4 C42 C44 41.3(2) . . . . no
C46 Si4 C42 C45 -79.8(2) . . . . no
C50 Si4 C42 C43 -70.7(2) . . . . no
C42 Si4 C50 C52 158.09(18) . . . . no
C42 Si4 C50 C53 40.8(2) . . . . no
C46 Si4 C50 C51 50.0(2) . . . . no
C46 Si4 C50 C52 -71.6(2) . . . . no
C46 Si4 C50 C53 171.12(18) . . . . no
O8 Si4 C50 C52 43.5(2) . . . . no
O8 Si4 C50 C53 -73.80(19) . . . . no
C42 Si4 C50 C51 -80.4(2) . . . . no
C50 Si4 C46 C47 152.50(17) . . . . no
C50 Si4 C46 C48 -86.0(2) . . . . no
C50 Si4 C46 C49 36.0(2) . . . . no
O8 Si4 C50 C51 165.04(18) . . . . no
Si1 O1 C1 O2 -2.30(17) . . . . no
Si1 O1 C1 O3 177.0(3) . . . . no
Si1 O2 C1 O1 2.30(17) . . . . no
Si1 O2 C1 O3 -177.0(3) . . . . no
Si1 N1 C14 N2 -154.3(3) . . . . no
Si1 N1 C14 N3 28.8(5) . . . . no
C17 N2 C14 N1 -1.2(3) . . . . no
C15 N2 C14 N1 -177.0(2) . . . . no
C14 N2 C17 C18 84.6(3) . . . . no
C15 N2 C17 C18 -100.3(3) . . . . no
C14 N2 C17 C22 -95.1(3) . . . . no
C15 N2 C17 C22 80.0(3) . . . . no
C14 N2 C15 C16 -0.3(3) . . . . no
C15 N2 C14 N3 0.5(2) . . . . no
C17 N2 C14 N3 176.39(18) . . . . no
C17 N2 C15 C16 -176.0(2) . . . . no
C16 N3 C14 N1 176.8(2) . . . . no
C29 N3 C14 N1 -1.8(4) . . . . no
C29 N3 C14 N2 -179.12(19) . . . . no
C14 N3 C16 C15 0.3(3) . . . . no
C16 N3 C14 N2 -0.5(2) . . . . no
C14 N3 C29 C34 -103.2(3) . . . . no
C14 N3 C29 C30 78.3(3) . . . . no
C29 N3 C16 C15 178.9(2) . . . . no
C16 N3 C29 C34 78.4(3) . . . . no
C16 N3 C29 C30 -100.1(3) . . . . no
Si3 O5 C41 O7 176.3(3) . . . . no
Si3 O5 C41 O6 -2.69(17) . . . . no
Si3 O6 C41 O5 2.69(17) . . . . no
Si3 O6 C41 O7 -176.3(3) . . . . no
N2 C15 C16 N3 0.0(3) . . . . no
N2 C17 C18 C19 -175.6(2) . . . . no
N2 C17 C22 C26 -3.8(3) . . . . no
C18 C17 C22 C21 -3.2(3) . . . . no
C18 C17 C22 C26 176.6(2) . . . . no
N2 C17 C18 C23 5.0(3) . . . . no
C22 C17 C18 C19 4.0(3) . . . . no
C22 C17 C18 C23 -175.4(2) . . . . no
N2 C17 C22 C21 176.5(2) . . . . no
C19 C18 C23 C24 -44.5(3) . . . . no
C19 C18 C23 C25 77.8(3) . . . . no
C23 C18 C19 C20 177.9(2) . . . . no
C17 C18 C23 C24 134.9(2) . . . . no
C17 C18 C19 C20 -1.6(4) . . . . no
C17 C18 C23 C25 -102.9(3) . . . . no
C18 C19 C20 C21 -1.6(4) . . . . no
C19 C20 C21 C22 2.5(4) . . . . no
C20 C21 C22 C17 -0.2(4) . . . . no
C20 C21 C22 C26 -180.0(2) . . . . no
C17 C22 C26 C28 -148.3(2) . . . . no
C17 C22 C26 C27 88.3(3) . . . . no
C21 C22 C26 C27 -91.9(3) . . . . no
C21 C22 C26 C28 31.4(3) . . . . no
C30 C29 C34 C33 -1.6(4) . . . . no
N3 C29 C30 C31 -179.4(2) . . . . no
N3 C29 C30 C35 2.7(3) . . . . no
C34 C29 C30 C31 2.1(3) . . . . no
C34 C29 C30 C35 -175.8(2) . . . . no
N3 C29 C34 C33 179.9(2) . . . . no
C30 C29 C34 C38 176.9(2) . . . . no
N3 C29 C34 C38 -1.6(3) . . . . no
C35 C30 C31 C32 177.0(2) . . . . no
C29 C30 C35 C36 115.3(3) . . . . no
C29 C30 C35 C37 -121.1(2) . . . . no
C31 C30 C35 C36 -62.6(3) . . . . no
C31 C30 C35 C37 61.0(3) . . . . no
C29 C30 C31 C32 -1.0(4) . . . . no
C30 C31 C32 C33 -0.6(4) . . . . no
C31 C32 C33 C34 1.1(4) . . . . no
C32 C33 C34 C38 -178.5(2) . . . . no
C32 C33 C34 C29 -0.1(4) . . . . no
C29 C34 C38 C39 -160.6(2) . . . . no
C33 C34 C38 C39 17.8(3) . . . . no
C33 C34 C38 C40 -106.0(3) . . . . no
C29 C34 C38 C40 75.6(3) . . . . no
Si3 N4 C54 N5 13.2(5) . . . . no
Si3 N4 C54 N6 -168.6(3) . . . . no
C56 N5 C54 N4 176.9(2) . . . . no
C57 N5 C54 N4 -1.4(4) . . . . no
C56 N5 C54 N6 -1.5(2) . . . . no
C57 N5 C54 N6 -179.82(19) . . . . no
C54 N5 C56 C55 1.6(3) . . . . no
C57 N5 C56 C55 179.8(2) . . . . no
C54 N5 C57 C58 -83.9(3) . . . . no
C56 N5 C57 C58 98.1(3) . . . . no
C54 N5 C57 C62 96.7(3) . . . . no
C56 N5 C57 C62 -81.3(3) . . . . no
C54 N6 C69 C74 74.8(3) . . . . no
C55 N6 C54 N4 -177.6(2) . . . . no
C69 N6 C54 N4 4.4(3) . . . . no
C55 N6 C54 N5 1.0(2) . . . . no
C69 N6 C54 N5 -177.11(19) . . . . no
C54 N6 C55 C56 0.0(3) . . . . no
C69 N6 C55 C56 177.9(2) . . . . no
C54 N6 C69 C70 -103.7(3) . . . . no
C55 N6 C69 C70 78.6(3) . . . . no
C55 N6 C69 C74 -102.9(3) . . . . no
N6 C55 C56 N5 -0.9(3) . . . . no
N5 C57 C62 C61 177.3(2) . . . . no
N5 C57 C62 C66 -4.9(3) . . . . no
C58 C57 C62 C61 -2.1(4) . . . . no
N5 C57 C58 C59 -178.6(2) . . . . no
N5 C57 C58 C63 0.7(3) . . . . no
C62 C57 C58 C59 0.8(4) . . . . no
C62 C57 C58 C63 -179.9(2) . . . . no
C58 C57 C62 C66 175.8(2) . . . . no
C57 C58 C63 C65 -79.6(3) . . . . no
C59 C58 C63 C65 99.6(3) . . . . no
C63 C58 C59 C60 -177.8(3) . . . . no
C59 C58 C63 C64 -24.3(3) . . . . no
C57 C58 C59 C60 1.5(4) . . . . no
C57 C58 C63 C64 156.4(2) . . . . no
C58 C59 C60 C61 -2.5(4) . . . . no
C59 C60 C61 C62 1.2(4) . . . . no
C60 C61 C62 C57 1.0(4) . . . . no
C60 C61 C62 C66 -176.8(2) . . . . no
C57 C62 C66 C68 117.7(3) . . . . no
C61 C62 C66 C67 59.1(3) . . . . no
C61 C62 C66 C68 -64.6(3) . . . . no
C57 C62 C66 C67 -118.7(3) . . . . no
N6 C69 C70 C71 175.7(2) . . . . no
N6 C69 C70 C75 -5.2(3) . . . . no
C74 C69 C70 C71 -2.7(3) . . . . no
C74 C69 C70 C75 176.3(2) . . . . no
N6 C69 C74 C73 -174.1(2) . . . . no
N6 C69 C74 C78 8.3(3) . . . . no
C70 C69 C74 C73 4.3(3) . . . . no
C70 C69 C74 C78 -173.3(2) . . . . no
C69 C70 C71 C72 -0.6(3) . . . . no
C75 C70 C71 C72 -179.7(2) . . . . no
C69 C70 C75 C76 75.9(3) . . . . no
C69 C70 C75 C77 -160.0(2) . . . . no
C71 C70 C75 C76 -105.1(3) . . . . no
C71 C70 C75 C77 19.0(3) . . . . no
C70 C71 C72 C73 2.2(4) . . . . no
C71 C72 C73 C74 -0.5(4) . . . . no
C72 C73 C74 C69 -2.7(3) . . . . no
C72 C73 C74 C78 175.0(2) . . . . no
C69 C74 C78 C79 123.2(2) . . . . no
C69 C74 C78 C80 -113.7(3) . . . . no
C73 C74 C78 C79 -54.4(3) . . . . no
C73 C74 C78 C80 68.8(3) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C9 H9B O4 0.9800 2.6000 3.062(4) 109.00 . yes
C15 H15 O1 0.9500 2.4000 3.162(3) 137.00 4_465 yes
C16 H16 O3 0.9500 2.5000 3.252(3) 136.00 4_465 yes
C23 H23 N2 1.0000 2.4900 2.936(3) 107.00 . yes
C26 H26 N2 1.0000 2.5000 2.881(3) 102.00 . yes
C35 H35 N3 1.0000 2.4100 2.911(3) 110.00 . yes
C56 H56 O7 0.9500 2.4600 3.245(3) 140.00 4_455 yes
C66 H66 N5 1.0000 2.3900 2.893(3) 111.00 . yes
C78 H78 N6 1.0000 2.4300 2.910(3) 109.00 . yes
C79 H79A O3 0.9800 2.5700 3.514(3) 161.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;



####################################################################### 
# 
# 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_Compound_3
_database_code_depnum_ccdc_archive 'CCDC 1983561'
loop_
_audit_author_name
_audit_author_address
'Philipp Frisch'
;TUM
Germany
;
_audit_update_record             
;
2020-02-12 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H63 N3 O P4 Si2'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C39 H63 N3 O P4 Si2'
_chemical_formula_iupac          ?
_chemical_formula_weight         769.98
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 ' 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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_cell_length_a                   18.2755(11)
_cell_length_b                   10.7417(7)
_cell_length_c                   22.0169(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.804(2)
_cell_angle_gamma                90
_cell_volume                     4321.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    123
_cell_measurement_reflns_used    9783
_cell_measurement_theta_min      2.3921
_cell_measurement_theta_max      25.4005
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear colorless'

_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.112
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1656
_exptl_absorpt_coefficient_mu    0.263
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.7260
_exptl_absorpt_correction_T_max  0.7452

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             P. Frisch
scanspeed                           7 s per frame
dx                                  44 mm
1146 frames measured in 5 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_monochromator  'Helios optic'


_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            79231
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             7897
# number of observed reflections (> n sig(I))
_reflns_number_gt                6837
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0398P)²+4.0672P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         7897
_refine_ls_number_parameters     489
_refine_ls_number_restraints     39
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0917
_refine_ls_wR_factor_gt          0.0866
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.052

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P Uani 0.32599(3) 0.81214(5) 0.75575(2) 1.000 0.0269(2) d . . .
P2 P Uani 0.39289(3) 0.54695(5) 0.74760(2) 1.000 0.0234(1) d . . .
P3 P Uani 0.44016(3) 0.73752(6) 0.74988(2) 1.000 0.0300(2) d . . .
P4 P Uani 0.37169(3) 0.67899(6) 0.82387(2) 1.000 0.0303(2) d . . .
Si1 Si Uani 0.29332(2) 0.63888(4) 0.70417(2) 1.000 0.0145(1) d . . .
Si2 Si Uani 0.15433(2) 0.48621(4) 0.75478(2) 1.000 0.0139(1) d . . .
O1 O Uani 0.22055(6) 0.57784(11) 0.73265(5) 1.000 0.0183(4) d . . .
N1 N Uani 0.28172(8) 0.65324(13) 0.62971(6) 1.000 0.0154(4) d . . .
N2 N Uani 0.26759(7) 0.72156(14) 0.52814(6) 1.000 0.0152(4) d . . .
N3 N Uani 0.37945(8) 0.67956(14) 0.55690(6) 1.000 0.0160(4) d . . .
C1 C Uani 0.30819(9) 0.68162(15) 0.57799(7) 1.000 0.0137(5) d . . .
C2 C Uani 0.31258(10) 0.74345(18) 0.47890(8) 1.000 0.0201(5) d . . .
C3 C Uani 0.38093(10) 0.71708(18) 0.49615(8) 1.000 0.0210(5) d . . .
C4 C Uani 0.18906(9) 0.72698(17) 0.52382(7) 1.000 0.0154(5) d . . .
C5 C Uani 0.15267(10) 0.63187(17) 0.49211(8) 1.000 0.0197(5) d . . .
C6 C Uani 0.07715(11) 0.6443(2) 0.48424(9) 1.000 0.0285(6) d . . .
C7 C Uani 0.04065(11) 0.7465(2) 0.50654(9) 1.000 0.0320(7) d . . .
C8 C Uani 0.07804(11) 0.8384(2) 0.53793(9) 1.000 0.0282(6) d . . .
C9 C Uani 0.15313(10) 0.83068(17) 0.54767(8) 1.000 0.0200(5) d . . .
C10 C Uani 0.19304(11) 0.52175(18) 0.46461(9) 1.000 0.0261(6) d . . .
C11 C Uani 0.20167(14) 0.5389(2) 0.39598(10) 1.000 0.0392(7) d . . .
C12 C Uani 0.15588(16) 0.3970(2) 0.47640(11) 1.000 0.0490(9) d . . .
C13 C Uani 0.1944(6) 0.9301(5) 0.5824(3) 0.62(2) 0.0210(12) d DUP A 1
C13B C Uani 0.1947(15) 0.9374(9) 0.5798(6) 0.38(2) 0.040(2) d DUP A 2
C14 C Uani 0.1515(5) 0.9828(9) 0.6356(4) 0.62(2) 0.056(3) d DUP A 1
C14B C Uani 0.1696(8) 0.9479(12) 0.6456(4) 0.38(2) 0.039(2) d DUP A 2
C15 C Uani 0.2169(6) 1.0343(8) 0.5395(3) 0.62(2) 0.048(2) d DUP A 1
C15B C Uani 0.1866(9) 1.0619(9) 0.5472(4) 0.38(2) 0.043(2) d DUP A 2
C16 C Uani 0.44428(9) 0.64289(17) 0.59010(8) 1.000 0.0166(5) d . . .
C17 C Uani 0.49704(10) 0.73383(18) 0.60334(9) 1.000 0.0227(6) d . . .
C18 C Uani 0.56060(10) 0.6948(2) 0.63348(9) 1.000 0.0270(6) d . . .
C19 C Uani 0.57140(10) 0.5718(2) 0.64841(9) 1.000 0.0279(6) d . . .
C20 C Uani 0.51918(10) 0.48352(19) 0.63341(9) 1.000 0.0246(6) d . . .
C21 C Uani 0.45418(9) 0.51660(17) 0.60367(8) 1.000 0.0179(5) d . . .
C22 C Uani 0.48748(12) 0.8693(2) 0.58360(12) 1.000 0.0403(8) d . . .
C23 C Uani 0.43728(18) 0.9402(3) 0.62198(15) 1.000 0.0645(8) d U . .
C24 C Uani 0.55702(15) 0.9333(2) 0.56908(13) 1.000 0.0503(9) d . . .
C25 C Uani 0.39728(10) 0.41927(17) 0.58589(9) 1.000 0.0213(5) d . . .
C26 C Uani 0.39568(11) 0.3969(2) 0.51706(10) 1.000 0.0315(6) d . . .
C27 C Uani 0.40825(11) 0.29513(18) 0.61858(11) 1.000 0.0314(7) d . . .
C28 C Uani 0.19475(10) 0.32113(17) 0.75936(9) 1.000 0.0235(6) d . . .
C29 C Uani 0.24209(11) 0.2940(2) 0.70358(11) 1.000 0.0343(7) d . . .
C30 C Uani 0.13542(11) 0.21941(18) 0.76351(11) 1.000 0.0311(6) d . . .
C31 C Uani 0.24627(11) 0.3071(2) 0.81512(11) 1.000 0.0330(7) d . . .
C32 C Uani 0.12476(10) 0.54682(18) 0.83290(8) 1.000 0.0213(5) d . . .
C33 C Uani 0.19209(11) 0.5822(2) 0.87198(8) 1.000 0.0289(6) d . . .
C34 C Uani 0.07892(11) 0.4529(2) 0.86877(9) 1.000 0.0304(7) d . . .
C35 C Uani 0.08005(12) 0.6674(2) 0.82665(10) 1.000 0.0315(6) d . . .
C36 C Uani 0.07805(10) 0.50254(19) 0.69455(8) 1.000 0.0224(6) d . . .
C37 C Uani 0.00342(10) 0.4567(2) 0.71656(9) 1.000 0.0292(6) d . . .
C38 C Uani 0.07109(11) 0.6395(2) 0.67462(10) 1.000 0.0325(7) d . . .
C39 C Uani 0.09711(12) 0.4305(2) 0.63672(9) 1.000 0.0376(7) d . . .
H2 H Uiso 0.29729 0.77210 0.43992 1.000 0.0240 c RU . .
H3 H Uiso 0.42313 0.72273 0.47159 1.000 0.0250 c RU . .
H6 H Uiso 0.05047 0.58143 0.46319 1.000 0.0340 c RU . .
H7 H Uiso -0.01070 0.75380 0.50024 1.000 0.0380 c RU . .
H8 H Uiso 0.05198 0.90801 0.55311 1.000 0.0340 c RU . .
H10 H Uiso 0.24311 0.51861 0.48344 1.000 0.0310 c RU . .
H11A H Uiso 0.23062 0.47002 0.37972 1.000 0.0590 c RU . .
H11B H Uiso 0.22665 0.61784 0.38809 1.000 0.0590 c RU . .
H11C H Uiso 0.15327 0.53969 0.37625 1.000 0.0590 c RU . .
H12A H Uiso 0.18601 0.32959 0.46021 1.000 0.0730 c RU . .
H12B H Uiso 0.10767 0.39591 0.45633 1.000 0.0730 c RU . .
H12C H Uiso 0.15008 0.38545 0.52022 1.000 0.0730 c RU . .
H13 H Uiso 0.24015 0.89141 0.59925 0.62(2) 0.0250 c RUP A 1
H13B H Uiso 0.24785 0.91539 0.58061 0.38(2) 0.0480 c RUP A 2
H14A H Uiso 0.18367 1.03565 0.66048 0.62(2) 0.0840 c RUP A 1
H14B H Uiso 0.13295 0.91420 0.66034 0.62(2) 0.0840 c RUP A 1
H14C H Uiso 0.11030 1.03234 0.61998 0.62(2) 0.0840 c RUP A 1
H14D H Uiso 0.19760 1.01345 0.66633 0.38(2) 0.0590 c RUP A 2
H14E H Uiso 0.17780 0.86832 0.66637 0.38(2) 0.0590 c RUP A 2
H14F H Uiso 0.11740 0.96849 0.64612 0.38(2) 0.0590 c RUP A 2
H15A H Uiso 0.24284 1.09902 0.56264 0.62(2) 0.0730 c RUP A 1
H15B H Uiso 0.17317 1.07008 0.52011 0.62(2) 0.0730 c RUP A 1
H15C H Uiso 0.24916 1.00070 0.50835 0.62(2) 0.0730 c RUP A 1
H15D H Uiso 0.21835 1.12380 0.56699 0.38(2) 0.0640 c RUP A 2
H15E H Uiso 0.13559 1.08965 0.54905 0.38(2) 0.0640 c RUP A 2
H15F H Uiso 0.20068 1.05243 0.50469 0.38(2) 0.0640 c RUP A 2
H18 H Uiso 0.59713 0.75425 0.64390 1.000 0.0320 c RU . .
H19 H Uiso 0.61501 0.54732 0.66914 1.000 0.0330 c RU . .
H20 H Uiso 0.52772 0.39875 0.64356 1.000 0.0300 c RU . .
H22 H Uiso 0.46114 0.86346 0.54359 1.000 0.0480 c RU . .
H23A H Uiso 0.42750 1.02150 0.60338 1.000 0.0970 c RU . .
H23B H Uiso 0.45960 0.95210 0.66230 1.000 0.0970 c RU . .
H23C H Uiso 0.39125 0.89428 0.62588 1.000 0.0970 c RU . .
H24A H Uiso 0.54623 1.01409 0.55030 1.000 0.0750 c RU . .
H24B H Uiso 0.58505 0.88209 0.54085 1.000 0.0750 c RU . .
H24C H Uiso 0.58572 0.94605 0.60650 1.000 0.0750 c RU . .
H25 H Uiso 0.34825 0.45231 0.59745 1.000 0.0260 c RU . .
H26A H Uiso 0.35789 0.33523 0.50697 1.000 0.0470 c RU . .
H26B H Uiso 0.44348 0.36590 0.50422 1.000 0.0470 c RU . .
H26C H Uiso 0.38465 0.47519 0.49601 1.000 0.0470 c RU . .
H27A H Uiso 0.36713 0.23967 0.60892 1.000 0.0470 c RU . .
H27B H Uiso 0.41072 0.30933 0.66253 1.000 0.0470 c RU . .
H27C H Uiso 0.45395 0.25674 0.60526 1.000 0.0470 c RU . .
H29A H Uiso 0.26517 0.21213 0.70817 1.000 0.0510 c RU . .
H29B H Uiso 0.28004 0.35800 0.70023 1.000 0.0510 c RU . .
H29C H Uiso 0.21120 0.29462 0.66684 1.000 0.0510 c RU . .
H30A H Uiso 0.15883 0.13767 0.76742 1.000 0.0470 c RU . .
H30B H Uiso 0.10468 0.22105 0.72669 1.000 0.0470 c RU . .
H30C H Uiso 0.10506 0.23489 0.79907 1.000 0.0470 c RU . .
H31A H Uiso 0.27010 0.22540 0.81398 1.000 0.0490 c RU . .
H31B H Uiso 0.21786 0.31431 0.85237 1.000 0.0490 c RU . .
H31C H Uiso 0.28356 0.37261 0.81440 1.000 0.0490 c RU . .
H33A H Uiso 0.17601 0.61525 0.91109 1.000 0.0430 c RU . .
H33B H Uiso 0.22063 0.64575 0.85086 1.000 0.0430 c RU . .
H33C H Uiso 0.22249 0.50830 0.87888 1.000 0.0430 c RU . .
H34A H Uiso 0.06403 0.49049 0.90723 1.000 0.0460 c RU . .
H34B H Uiso 0.10819 0.37821 0.87709 1.000 0.0460 c RU . .
H34C H Uiso 0.03531 0.43007 0.84488 1.000 0.0460 c RU . .
H35A H Uiso 0.06975 0.70057 0.86711 1.000 0.0470 c RU . .
H35B H Uiso 0.03387 0.64980 0.80519 1.000 0.0470 c RU . .
H35C H Uiso 0.10803 0.72888 0.80366 1.000 0.0470 c RU . .
H37A H Uiso -0.03245 0.46164 0.68314 1.000 0.0440 c RU . .
H37B H Uiso -0.01269 0.50893 0.75032 1.000 0.0440 c RU . .
H37C H Uiso 0.00776 0.37016 0.73028 1.000 0.0440 c RU . .
H38A H Uiso 0.03262 0.64690 0.64337 1.000 0.0490 c RU . .
H38B H Uiso 0.11774 0.66779 0.65810 1.000 0.0490 c RU . .
H38C H Uiso 0.05847 0.69091 0.70972 1.000 0.0490 c RU . .
H39A H Uiso 0.06093 0.44924 0.60475 1.000 0.0560 c RU . .
H39B H Uiso 0.09673 0.34094 0.64527 1.000 0.0560 c RU . .
H39C H Uiso 0.14587 0.45519 0.62320 1.000 0.0560 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 P3 2.2406(8) . . yes
P1 P4 2.2265(8) . . yes
P1 Si1 2.2563(7) . . yes
P2 P3 2.2222(8) . . yes
P2 P4 2.2360(7) . . yes
P2 Si1 2.2698(7) . . yes
P3 P4 2.1615(7) . . yes
Si1 O1 1.6171(12) . . yes
Si1 N1 1.6573(14) . . yes
Si2 O1 1.6393(12) . . yes
Si2 C28 1.9231(19) . . yes
Si2 C32 1.9236(18) . . yes
Si2 C36 1.9185(18) . . yes
N1 C1 1.280(2) . . yes
N2 C1 1.384(2) . . yes
N2 C2 1.390(2) . . yes
N2 C4 1.438(2) . . yes
N3 C1 1.389(2) . . yes
N3 C3 1.398(2) . . yes
N3 C16 1.438(2) . . yes
C2 C3 1.331(3) . . no
C4 C5 1.400(2) . . no
C4 C9 1.399(3) . . no
C5 C6 1.395(3) . . no
C5 C10 1.524(3) . . no
C6 C7 1.379(3) . . no
C7 C8 1.381(3) . . no
C8 C9 1.389(3) . . no
C9 C13 1.509(8) . . no
C9 C13B 1.542(17) . . no
C10 C11 1.533(3) . . no
C10 C12 1.526(3) . . no
C13 C14 1.527(12) . . no
C13 C15 1.525(10) . . no
C13B C15B 1.524(14) . . no
C13B C14B 1.530(18) . . no
C16 C21 1.400(3) . . no
C16 C17 1.400(3) . . no
C17 C18 1.394(3) . . no
C17 C22 1.528(3) . . no
C18 C19 1.375(3) . . no
C19 C20 1.382(3) . . no
C20 C21 1.394(3) . . no
C21 C25 1.522(3) . . no
C22 C24 1.484(3) . . no
C22 C23 1.469(4) . . no
C25 C26 1.534(3) . . no
C25 C27 1.527(3) . . no
C28 C30 1.543(3) . . no
C28 C29 1.540(3) . . no
C28 C31 1.544(3) . . no
C32 C34 1.537(3) . . no
C32 C35 1.537(3) . . no
C32 C33 1.539(3) . . no
C36 C39 1.534(3) . . no
C36 C37 1.535(3) . . no
C36 C38 1.540(3) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . no
C10 H10 1.0000 . . no
C11 H11A 0.9800 . . no
C11 H11B 0.9800 . . no
C11 H11C 0.9800 . . no
C12 H12A 0.9800 . . no
C12 H12B 0.9800 . . no
C12 H12C 0.9800 . . no
C13 H13 1.0000 . . no
C13B H13B 1.0000 . . no
C14 H14A 0.9800 . . no
C14 H14C 0.9800 . . no
C14 H14B 0.9800 . . no
C14B H14E 0.9800 . . no
C14B H14D 0.9800 . . no
C14B H14F 0.9800 . . no
C15 H15A 0.9800 . . no
C15 H15B 0.9800 . . no
C15 H15C 0.9800 . . no
C15B H15D 0.9800 . . no
C15B H15E 0.9800 . . no
C15B H15F 0.9800 . . no
C18 H18 0.9500 . . no
C19 H19 0.9500 . . no
C20 H20 0.9500 . . no
C22 H22 1.0000 . . no
C23 H23B 0.9800 . . no
C23 H23A 0.9800 . . no
C23 H23C 0.9800 . . no
C24 H24A 0.9800 . . no
C24 H24B 0.9800 . . no
C24 H24C 0.9800 . . no
C25 H25 1.0000 . . no
C26 H26A 0.9800 . . no
C26 H26B 0.9800 . . no
C26 H26C 0.9800 . . no
C27 H27A 0.9800 . . no
C27 H27B 0.9800 . . no
C27 H27C 0.9800 . . no
C29 H29C 0.9800 . . no
C29 H29B 0.9800 . . no
C29 H29A 0.9800 . . no
C30 H30B 0.9800 . . no
C30 H30A 0.9800 . . no
C30 H30C 0.9800 . . no
C31 H31A 0.9800 . . no
C31 H31B 0.9800 . . no
C31 H31C 0.9800 . . no
C33 H33A 0.9800 . . no
C33 H33B 0.9800 . . no
C33 H33C 0.9800 . . no
C34 H34C 0.9800 . . no
C34 H34A 0.9800 . . no
C34 H34B 0.9800 . . no
C35 H35C 0.9800 . . no
C35 H35A 0.9800 . . no
C35 H35B 0.9800 . . no
C37 H37B 0.9800 . . no
C37 H37A 0.9800 . . no
C37 H37C 0.9800 . . no
C38 H38A 0.9800 . . no
C38 H38B 0.9800 . . no
C38 H38C 0.9800 . . no
C39 H39A 0.9800 . . no
C39 H39B 0.9800 . . no
C39 H39C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P3 P1 P4 57.88(2) . . . yes
P3 P1 Si1 85.18(3) . . . yes
P4 P1 Si1 84.45(3) . . . yes
P3 P2 P4 58.00(2) . . . yes
P3 P2 Si1 85.29(3) . . . yes
P4 P2 Si1 83.92(3) . . . yes
P1 P3 P2 88.21(3) . . . yes
P1 P3 P4 60.74(2) . . . yes
P2 P3 P4 61.32(3) . . . yes
P1 P4 P2 88.22(2) . . . yes
P1 P4 P3 61.39(2) . . . yes
P2 P4 P3 60.68(2) . . . yes
P1 Si1 P2 86.67(2) . . . yes
P1 Si1 O1 110.64(5) . . . yes
P1 Si1 N1 116.77(5) . . . yes
P2 Si1 O1 108.61(5) . . . yes
P2 Si1 N1 123.22(6) . . . yes
O1 Si1 N1 109.08(7) . . . yes
O1 Si2 C28 106.53(7) . . . yes
O1 Si2 C32 106.28(7) . . . yes
O1 Si2 C36 105.78(7) . . . yes
C28 Si2 C32 112.19(8) . . . yes
C28 Si2 C36 113.29(9) . . . yes
C32 Si2 C36 112.12(8) . . . yes
Si1 O1 Si2 166.72(8) . . . yes
Si1 N1 C1 149.02(13) . . . yes
C1 N2 C2 110.76(13) . . . yes
C1 N2 C4 126.03(13) . . . yes
C2 N2 C4 122.84(14) . . . yes
C1 N3 C3 110.26(14) . . . yes
C1 N3 C16 127.16(14) . . . yes
C3 N3 C16 122.58(14) . . . yes
N1 C1 N2 125.03(15) . . . yes
N1 C1 N3 131.40(15) . . . yes
N2 C1 N3 103.56(13) . . . yes
N2 C2 C3 107.73(15) . . . yes
N3 C3 C2 107.69(16) . . . yes
N2 C4 C5 118.04(15) . . . yes
N2 C4 C9 118.72(15) . . . yes
C5 C4 C9 123.09(16) . . . no
C4 C5 C6 117.02(17) . . . no
C4 C5 C10 122.36(16) . . . no
C6 C5 C10 120.57(17) . . . no
C5 C6 C7 120.99(19) . . . no
C6 C7 C8 120.61(19) . . . no
C7 C8 C9 121.05(19) . . . no
C4 C9 C8 117.24(17) . . . no
C4 C9 C13 121.3(4) . . . no
C4 C9 C13B 122.2(9) . . . no
C8 C9 C13 121.5(4) . . . no
C8 C9 C13B 120.4(9) . . . no
C5 C10 C11 110.82(16) . . . no
C5 C10 C12 113.26(17) . . . no
C11 C10 C12 108.99(17) . . . no
C9 C13 C14 113.1(7) . . . no
C9 C13 C15 110.1(5) . . . no
C14 C13 C15 110.4(6) . . . no
C14B C13B C15B 110.7(11) . . . no
C9 C13B C14B 109.7(14) . . . no
C9 C13B C15B 113.1(12) . . . no
N3 C16 C21 118.48(15) . . . yes
N3 C16 C17 118.33(16) . . . yes
C17 C16 C21 123.02(16) . . . no
C16 C17 C18 117.13(18) . . . no
C16 C17 C22 121.97(17) . . . no
C18 C17 C22 120.86(18) . . . no
C17 C18 C19 121.24(18) . . . no
C18 C19 C20 120.39(18) . . . no
C19 C20 C21 121.21(18) . . . no
C16 C21 C25 121.66(15) . . . no
C16 C21 C20 116.98(16) . . . no
C20 C21 C25 121.35(17) . . . no
C17 C22 C23 113.6(2) . . . no
C17 C22 C24 114.06(18) . . . no
C23 C22 C24 115.3(2) . . . no
C26 C25 C27 109.23(16) . . . no
C21 C25 C26 111.42(16) . . . no
C21 C25 C27 113.20(16) . . . no
Si2 C28 C29 110.63(13) . . . yes
Si2 C28 C30 112.73(13) . . . yes
Si2 C28 C31 111.17(13) . . . yes
C30 C28 C31 107.76(16) . . . no
C29 C28 C30 108.44(16) . . . no
C29 C28 C31 105.81(16) . . . no
Si2 C32 C34 113.53(13) . . . yes
C33 C32 C35 105.18(16) . . . no
Si2 C32 C35 111.16(13) . . . yes
C33 C32 C34 108.19(15) . . . no
Si2 C32 C33 110.55(12) . . . yes
C34 C32 C35 107.84(16) . . . no
Si2 C36 C39 110.87(13) . . . yes
C37 C36 C39 108.26(16) . . . no
C38 C36 C39 105.32(16) . . . no
C37 C36 C38 109.04(16) . . . no
Si2 C36 C37 113.12(13) . . . yes
Si2 C36 C38 109.91(13) . . . yes
N2 C2 H2 126.00 . . . no
C3 C2 H2 126.00 . . . no
N3 C3 H3 126.00 . . . no
C2 C3 H3 126.00 . . . no
C5 C6 H6 120.00 . . . no
C7 C6 H6 119.00 . . . no
C6 C7 H7 120.00 . . . no
C8 C7 H7 120.00 . . . no
C7 C8 H8 119.00 . . . no
C9 C8 H8 119.00 . . . no
C5 C10 H10 108.00 . . . no
C11 C10 H10 108.00 . . . no
C12 C10 H10 108.00 . . . no
C10 C11 H11A 109.00 . . . no
C10 C11 H11B 109.00 . . . no
C10 C11 H11C 109.00 . . . no
H11A C11 H11B 109.00 . . . no
H11A C11 H11C 109.00 . . . no
H11B C11 H11C 109.00 . . . no
C10 C12 H12A 109.00 . . . no
C10 C12 H12B 109.00 . . . no
C10 C12 H12C 109.00 . . . no
H12A C12 H12B 109.00 . . . no
H12A C12 H12C 109.00 . . . no
H12B C12 H12C 109.00 . . . no
C9 C13 H13 108.00 . . . no
C14 C13 H13 108.00 . . . no
C15 C13 H13 108.00 . . . no
C15B C13B H13B 108.00 . . . no
C9 C13B H13B 108.00 . . . no
C14B C13B H13B 108.00 . . . no
C13 C14 H14A 109.00 . . . no
H14A C14 H14C 109.00 . . . no
H14B C14 H14C 109.00 . . . no
C13 C14 H14C 109.00 . . . no
H14A C14 H14B 110.00 . . . no
C13 C14 H14B 109.00 . . . no
C13B C14B H14F 109.00 . . . no
H14D C14B H14E 110.00 . . . no
C13B C14B H14D 109.00 . . . no
C13B C14B H14E 109.00 . . . no
H14E C14B H14F 110.00 . . . no
H14D C14B H14F 110.00 . . . no
C13 C15 H15B 109.00 . . . no
C13 C15 H15A 109.00 . . . no
C13 C15 H15C 109.00 . . . no
H15A C15 H15B 110.00 . . . no
H15A C15 H15C 109.00 . . . no
H15B C15 H15C 110.00 . . . no
H15D C15B H15F 109.00 . . . no
H15E C15B H15F 110.00 . . . no
C13B C15B H15F 110.00 . . . no
C13B C15B H15D 109.00 . . . no
C13B C15B H15E 109.00 . . . no
H15D C15B H15E 109.00 . . . no
C19 C18 H18 119.00 . . . no
C17 C18 H18 119.00 . . . no
C18 C19 H19 120.00 . . . no
C20 C19 H19 120.00 . . . no
C21 C20 H20 119.00 . . . no
C19 C20 H20 119.00 . . . no
C24 C22 H22 104.00 . . . no
C17 C22 H22 104.00 . . . no
C23 C22 H22 104.00 . . . no
C22 C23 H23C 109.00 . . . no
C22 C23 H23A 109.00 . . . no
C22 C23 H23B 109.00 . . . no
H23A C23 H23B 109.00 . . . no
H23A C23 H23C 109.00 . . . no
H23B C23 H23C 109.00 . . . no
C22 C24 H24A 109.00 . . . no
C22 C24 H24B 109.00 . . . no
C22 C24 H24C 109.00 . . . no
H24A C24 H24B 109.00 . . . no
H24A C24 H24C 109.00 . . . no
H24B C24 H24C 109.00 . . . no
C21 C25 H25 108.00 . . . no
C26 C25 H25 108.00 . . . no
C27 C25 H25 108.00 . . . no
C25 C26 H26A 109.00 . . . no
C25 C26 H26B 109.00 . . . no
C25 C26 H26C 109.00 . . . no
H26A C26 H26C 109.00 . . . no
H26B C26 H26C 109.00 . . . no
H26A C26 H26B 109.00 . . . no
C25 C27 H27C 109.00 . . . no
H27A C27 H27B 109.00 . . . no
C25 C27 H27A 109.00 . . . no
C25 C27 H27B 109.00 . . . no
H27B C27 H27C 109.00 . . . no
H27A C27 H27C 109.00 . . . no
H29A C29 H29C 109.00 . . . no
H29B C29 H29C 109.00 . . . no
C28 C29 H29A 109.00 . . . no
C28 C29 H29B 109.00 . . . no
C28 C29 H29C 109.00 . . . no
H29A C29 H29B 109.00 . . . no
C28 C30 H30B 109.00 . . . no
C28 C30 H30A 109.00 . . . no
C28 C30 H30C 109.00 . . . no
H30A C30 H30B 109.00 . . . no
H30A C30 H30C 109.00 . . . no
H30B C30 H30C 109.00 . . . no
C28 C31 H31A 109.00 . . . no
C28 C31 H31B 109.00 . . . no
C28 C31 H31C 109.00 . . . no
H31A C31 H31B 109.00 . . . no
H31A C31 H31C 109.00 . . . no
H31B C31 H31C 109.00 . . . no
C32 C33 H33A 109.00 . . . no
C32 C33 H33B 109.00 . . . no
C32 C33 H33C 110.00 . . . no
H33A C33 H33B 109.00 . . . no
H33A C33 H33C 109.00 . . . no
H33B C33 H33C 109.00 . . . no
H34B C34 H34C 109.00 . . . no
C32 C34 H34A 109.00 . . . no
C32 C34 H34B 109.00 . . . no
C32 C34 H34C 109.00 . . . no
H34A C34 H34B 109.00 . . . no
H34A C34 H34C 109.00 . . . no
C32 C35 H35C 109.00 . . . no
C32 C35 H35A 109.00 . . . no
C32 C35 H35B 110.00 . . . no
H35B C35 H35C 109.00 . . . no
H35A C35 H35B 109.00 . . . no
H35A C35 H35C 109.00 . . . no
C36 C37 H37C 109.00 . . . no
C36 C37 H37A 109.00 . . . no
C36 C37 H37B 109.00 . . . no
H37A C37 H37B 109.00 . . . no
H37A C37 H37C 109.00 . . . no
H37B C37 H37C 109.00 . . . no
C36 C38 H38A 109.00 . . . no
C36 C38 H38B 109.00 . . . no
C36 C38 H38C 109.00 . . . no
H38A C38 H38B 109.00 . . . no
H38A C38 H38C 109.00 . . . no
H38B C38 H38C 109.00 . . . no
C36 C39 H39A 109.00 . . . no
C36 C39 H39B 109.00 . . . no
C36 C39 H39C 109.00 . . . no
H39A C39 H39B 109.00 . . . no
H39A C39 H39C 109.00 . . . no
H39B C39 H39C 109.00 . . . no

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
P4 P1 P3 P2 57.80(2) . . . . no
Si1 P1 P3 P2 -28.67(2) . . . . no
Si1 P1 P3 P4 -86.47(3) . . . . no
P3 P1 P4 P2 -57.24(3) . . . . no
Si1 P1 P4 P2 30.54(2) . . . . no
Si1 P1 P4 P3 87.78(3) . . . . no
P3 P1 Si1 P2 28.05(2) . . . . no
P3 P1 Si1 O1 136.69(5) . . . . no
P3 P1 Si1 N1 -97.78(6) . . . . no
P4 P1 Si1 P2 -30.08(2) . . . . no
P4 P1 Si1 O1 78.56(5) . . . . no
P4 P1 Si1 N1 -155.91(6) . . . . no
P4 P2 P3 P1 -57.29(2) . . . . no
Si1 P2 P3 P1 28.48(2) . . . . no
Si1 P2 P3 P4 85.77(3) . . . . no
P3 P2 P4 P1 57.86(3) . . . . no
Si1 P2 P4 P1 -30.38(2) . . . . no
Si1 P2 P4 P3 -88.23(3) . . . . no
P3 P2 Si1 P1 -28.30(2) . . . . no
P3 P2 Si1 O1 -138.97(5) . . . . no
P3 P2 Si1 N1 91.78(7) . . . . no
P4 P2 Si1 P1 29.97(2) . . . . no
P4 P2 Si1 O1 -80.70(5) . . . . no
P4 P2 Si1 N1 150.05(7) . . . . no
P1 P3 P4 P2 105.41(3) . . . . no
P2 P3 P4 P1 -105.41(3) . . . . no
P1 Si1 N1 C1 59.2(3) . . . . no
P2 Si1 N1 C1 -45.5(3) . . . . no
O1 Si1 N1 C1 -174.5(2) . . . . no
O1 Si2 C28 C29 -43.66(15) . . . . no
O1 Si2 C28 C30 -165.28(14) . . . . no
O1 Si2 C28 C31 73.60(14) . . . . no
C32 Si2 C28 C29 -159.57(13) . . . . no
C32 Si2 C28 C30 78.81(16) . . . . no
C32 Si2 C28 C31 -42.31(16) . . . . no
C36 Si2 C28 C29 72.23(15) . . . . no
C36 Si2 C28 C30 -49.38(17) . . . . no
C36 Si2 C28 C31 -170.51(13) . . . . no
O1 Si2 C32 C33 -41.98(15) . . . . no
O1 Si2 C32 C34 -163.76(12) . . . . no
O1 Si2 C32 C35 74.45(14) . . . . no
C28 Si2 C32 C33 74.09(15) . . . . no
C28 Si2 C32 C34 -47.70(15) . . . . no
C28 Si2 C32 C35 -169.49(13) . . . . no
C36 Si2 C32 C33 -157.10(13) . . . . no
C36 Si2 C32 C34 81.11(15) . . . . no
C36 Si2 C32 C35 -40.68(16) . . . . no
O1 Si2 C36 C37 -162.19(13) . . . . no
O1 Si2 C36 C38 -40.05(14) . . . . no
O1 Si2 C36 C39 75.98(15) . . . . no
C28 Si2 C36 C37 81.47(15) . . . . no
C28 Si2 C36 C38 -156.39(13) . . . . no
C28 Si2 C36 C39 -40.36(16) . . . . no
C32 Si2 C36 C37 -46.76(17) . . . . no
C32 Si2 C36 C38 75.37(14) . . . . no
C32 Si2 C36 C39 -168.60(13) . . . . no
Si1 N1 C1 N2 -154.58(19) . . . . no
Si1 N1 C1 N3 26.6(4) . . . . no
C2 N2 C1 N1 -179.39(16) . . . . no
C2 N2 C1 N3 -0.31(18) . . . . no
C4 N2 C1 N1 -6.2(3) . . . . no
C4 N2 C1 N3 172.89(15) . . . . no
C1 N2 C2 C3 0.6(2) . . . . no
C4 N2 C2 C3 -172.83(16) . . . . no
C1 N2 C4 C5 -101.17(19) . . . . no
C1 N2 C4 C9 83.2(2) . . . . no
C2 N2 C4 C5 71.3(2) . . . . no
C2 N2 C4 C9 -104.41(19) . . . . no
C3 N3 C1 N1 178.90(18) . . . . no
C3 N3 C1 N2 -0.10(19) . . . . no
C16 N3 C1 N1 0.0(3) . . . . no
C16 N3 C1 N2 -179.00(16) . . . . no
C1 N3 C3 C2 0.5(2) . . . . no
C16 N3 C3 C2 179.44(16) . . . . no
C1 N3 C16 C17 -113.4(2) . . . . no
C1 N3 C16 C21 71.3(2) . . . . no
C3 N3 C16 C17 67.8(2) . . . . no
C3 N3 C16 C21 -107.5(2) . . . . no
N2 C2 C3 N3 -0.7(2) . . . . no
N2 C4 C5 C6 -174.91(16) . . . . no
N2 C4 C5 C10 2.4(2) . . . . no
C9 C4 C5 C6 0.6(3) . . . . no
C9 C4 C5 C10 177.90(17) . . . . no
N2 C4 C9 C8 174.34(16) . . . . no
N2 C4 C9 C13 -5.5(4) . . . . no
C5 C4 C9 C8 -1.1(3) . . . . no
C5 C4 C9 C13 179.1(3) . . . . no
C4 C5 C6 C7 0.4(3) . . . . no
C10 C5 C6 C7 -176.98(18) . . . . no
C4 C5 C10 C11 -101.6(2) . . . . no
C4 C5 C10 C12 135.54(19) . . . . no
C6 C5 C10 C11 75.7(2) . . . . no
C6 C5 C10 C12 -47.2(3) . . . . no
C5 C6 C7 C8 -0.8(3) . . . . no
C6 C7 C8 C9 0.2(3) . . . . no
C7 C8 C9 C4 0.7(3) . . . . no
C7 C8 C9 C13 -179.5(3) . . . . no
C4 C9 C13 C14 -143.0(5) . . . . no
C4 C9 C13 C15 93.0(7) . . . . no
C8 C9 C13 C14 37.2(6) . . . . no
C8 C9 C13 C15 -86.9(7) . . . . no
N3 C16 C17 C18 -177.57(16) . . . . no
N3 C16 C17 C22 0.0(3) . . . . no
C21 C16 C17 C18 -2.5(3) . . . . no
C21 C16 C17 C22 175.08(19) . . . . no
N3 C16 C21 C20 177.10(16) . . . . no
N3 C16 C21 C25 -1.9(2) . . . . no
C17 C16 C21 C20 2.0(3) . . . . no
C17 C16 C21 C25 -176.97(17) . . . . no
C16 C17 C18 C19 1.2(3) . . . . no
C22 C17 C18 C19 -176.35(19) . . . . no
C16 C17 C22 C23 77.8(3) . . . . no
C16 C17 C22 C24 -147.3(2) . . . . no
C18 C17 C22 C23 -104.7(2) . . . . no
C18 C17 C22 C24 30.2(3) . . . . no
C17 C18 C19 C20 0.4(3) . . . . no
C18 C19 C20 C21 -0.8(3) . . . . no
C19 C20 C21 C16 -0.3(3) . . . . no
C19 C20 C21 C25 178.69(18) . . . . no
C16 C21 C25 C26 71.5(2) . . . . no
C16 C21 C25 C27 -164.92(17) . . . . no
C20 C21 C25 C26 -107.4(2) . . . . no
C20 C21 C25 C27 16.1(3) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C10 H10 N2 1.0000 2.4300 2.892(2) 107.00 . yes
C13 H13 N2 1.0000 2.4600 2.877(7) 104.00 . yes
C22 H22 N3 1.0000 2.5000 2.892(3) 103.00 . yes
C25 H25 N1 1.0000 2.5800 3.430(2) 143.00 . yes
C26 H26C N3 0.9800 2.5700 3.176(3) 120.00 . yes
C33 H33B P4 0.9800 2.8500 3.616(2) 135.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

#===END

####################################################################### 
# 
# 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_Compound_7
_database_code_depnum_ccdc_archive 'CCDC 1983564'
loop_
_audit_author_name
_audit_author_address
'Philipp Frisch'
;TUM
Germany
;
_audit_update_record             
;
2020-02-12 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H84 N4 O3 Si3'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C49 H84 N4 O3 Si3'
_chemical_formula_iupac          ?
_chemical_formula_weight         861.47
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

_cell_length_a                   13.5215(6)
_cell_length_b                   17.5358(8)
_cell_length_c                   22.5862(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.012(2)
_cell_angle_gamma                90
_cell_volume                     5348.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9994
_cell_measurement_theta_min      2.3228
_cell_measurement_theta_max      25.3483
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear colorless'

_exptl_crystal_size_max          0.373
_exptl_crystal_size_mid          0.297
_exptl_crystal_size_min          0.236
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1888
_exptl_absorpt_coefficient_mu    0.129
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6620
_exptl_absorpt_correction_T_max  0.7453

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'


_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            102378
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             9793
# number of observed reflections (> n sig(I))
_reflns_number_gt                8633
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;Refinement on F² for ALL reflections except those

 flagged by the user for potential systematic errors.

 Weighted R-factors wR and all goodnesses of fit S

 are based on F², conventional R-factors R are based

 on F, with F set to zero for negative F². The

 observed criterion of F² > 2sigma(F²) is used only

 for calculating -R-factor-obs etc. and is not

 relevant to the choice of reflections for refinement.

 R-factors based on F² are statistically about twice

 as large as those based on F, and R-factors based on

 ALL data will be even larger.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0530P)²+4.5428P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         9793
_refine_ls_number_parameters     654
_refine_ls_number_restraints     102
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1208
_refine_ls_wR_factor_gt          0.1149
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.091
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.046


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 199 50 ' '
2 0.500 0.500 0.000 199 50 ' '
_platon_squeeze_details          
;
The unit cell contains 1 disordered molecule of toluene which was
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;


#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si Uani 0.57779(3) 0.69666(3) 0.33842(2) 1.000 0.0176(1) d . . .
Si2 Si Uani 0.78085(4) 0.62131(5) 0.40871(3) 0.780(3) 0.0172(2) d DP A 1
Si2B Si Uani 0.7857(2) 0.6643(2) 0.42453(15) 0.220(3) 0.0392(10) d DUP A 2
Si3 Si Uani 0.41130(4) 0.76659(3) 0.41630(2) 1.000 0.0228(1) d . . .
O1 O Uani 0.50157(9) 0.71586(7) 0.38894(5) 1.000 0.0226(4) d . . .
O2 O Uani 0.62991(9) 0.78040(7) 0.31864(6) 1.000 0.0248(4) d . . .
O3 O Uani 0.78871(11) 0.80034(9) 0.35564(8) 1.000 0.0423(5) d . . .
N1 N Uani 0.53107(10) 0.63928(8) 0.28814(6) 1.000 0.0182(4) d . . .
N2 N Uani 0.43365(10) 0.57047(8) 0.21526(6) 1.000 0.0184(4) d . . .
N3 N Uani 0.56567(11) 0.62657(8) 0.18434(6) 1.000 0.0203(4) d . . .
N4 N Uani 0.69963(11) 0.68611(9) 0.36916(7) 1.000 0.0244(5) d . . .
C1 C Uani 0.51298(12) 0.61572(9) 0.23474(7) 1.000 0.0162(5) d . . .
C2 C Uani 0.44019(14) 0.55370(11) 0.15524(8) 1.000 0.0257(6) d . . .
C3 C Uani 0.51982(14) 0.58826(11) 0.13635(8) 1.000 0.0270(6) d . . .
C4 C Uani 0.35330(12) 0.54407(10) 0.24897(8) 1.000 0.0192(5) d . . .
C5 C Uani 0.37202(13) 0.48470(10) 0.28991(8) 1.000 0.0229(5) d . . .
C6 C Uani 0.29223(14) 0.45672(12) 0.31949(9) 1.000 0.0291(6) d . . .
C7 C Uani 0.19813(14) 0.48586(12) 0.30867(9) 1.000 0.0302(6) d . . .
C8 C Uani 0.18097(13) 0.54364(11) 0.26763(9) 1.000 0.0263(6) d . . .
C9 C Uani 0.25817(13) 0.57414(10) 0.23676(8) 1.000 0.0210(5) d . . .
C10 C Uani 0.47429(14) 0.44863(11) 0.29791(9) 1.000 0.0270(6) d . . .
C11 C Uani 0.48850(16) 0.38919(12) 0.24920(10) 1.000 0.0343(6) d . . .
C12 C Uani 0.49465(15) 0.41330(12) 0.35909(10) 1.000 0.0334(6) d . . .
C13 C Uani 0.23641(14) 0.63549(11) 0.19010(9) 1.000 0.0271(6) d . . .
C14 C Uani 0.15959(16) 0.69387(12) 0.20865(10) 1.000 0.0359(7) d . . .
C15 C Uani 0.19911(17) 0.60046(13) 0.13091(9) 1.000 0.0370(7) d . . .
C16 C Uani 0.65995(13) 0.66398(10) 0.18084(7) 1.000 0.0205(5) d . . .
C17 C Uani 0.74392(14) 0.61870(11) 0.17388(8) 1.000 0.0245(5) d . . .
C18 C Uani 0.83370(14) 0.65661(11) 0.16890(9) 1.000 0.0276(6) d . . .
C19 C Uani 0.83901(15) 0.73502(11) 0.17082(9) 1.000 0.0287(6) d . . .
C20 C Uani 0.75454(14) 0.77849(11) 0.17558(8) 1.000 0.0264(6) d . . .
C21 C Uani 0.66253(13) 0.74389(10) 0.17964(8) 1.000 0.0215(5) d . . .
C22 C Uani 0.73692(15) 0.53184(11) 0.17096(10) 1.000 0.0312(6) d . . .
C23 C Uani 0.8235(2) 0.49415(13) 0.14277(13) 1.000 0.0550(9) d . . .
C24 C Uani 0.72420(18) 0.49722(13) 0.23160(11) 1.000 0.0411(7) d . . .
C25 C Uani 0.56699(14) 0.78962(11) 0.17759(9) 1.000 0.0274(6) d . . .
C26 C Uani 0.5194(2) 0.78917(15) 0.11460(11) 1.000 0.0482(8) d . . .
C27 C Uani 0.58022(16) 0.87167(11) 0.19935(10) 1.000 0.0350(7) d . . .
C28 C Uani 0.7324(2) 0.52400(16) 0.38829(14) 0.780(3) 0.0273(8) d DP A 1
C28B C Uani 0.7901(12) 0.7345(7) 0.4874(5) 0.220(3) 0.052(3) d DUP A 2
C29 C Uani 0.91395(18) 0.63139(15) 0.38494(12) 0.780(3) 0.0246(8) d DP A 1
C29B C Uani 0.9170(6) 0.6595(7) 0.3945(5) 0.220(3) 0.053(2) d DUP A 2
C30 C Uani 0.9131(3) 0.6446(3) 0.31755(14) 0.780(3) 0.0380(11) d DP A 1
C30B C Uani 0.9095(15) 0.6386(14) 0.3287(6) 0.220(3) 0.058(4) d DUP A 2
C31 C Uani 0.97052(19) 0.55666(17) 0.39988(14) 0.780(3) 0.0344(9) d DP A 1
C31B C Uani 0.9813(9) 0.5990(9) 0.4283(7) 0.220(3) 0.077(4) d DUP A 2
C32 C Uani 0.97118(19) 0.69709(18) 0.41597(14) 0.780(3) 0.0315(9) d DP A 1
C32B C Uani 0.9700(10) 0.7368(8) 0.4010(7) 0.220(3) 0.068(4) d DUP A 2
C33 C Uani 0.76485(17) 0.63338(14) 0.49121(10) 0.780(3) 0.0241(7) d DP A 1
C33B C Uani 0.7406(7) 0.5705(4) 0.4533(4) 0.220(3) 0.049(2) d DUP A 2
C34 C Uani 0.8355(2) 0.58112(17) 0.52844(12) 0.780(3) 0.0320(8) d DP A 1
C34B C Uani 0.6285(7) 0.5765(8) 0.4647(6) 0.220(3) 0.065(4) d DUP A 2
C35 C Uani 0.7795(2) 0.71578(17) 0.51202(13) 0.780(3) 0.0311(9) d DP A 1
C35B C Uani 0.7993(10) 0.5471(8) 0.5104(5) 0.220(3) 0.061(3) d DUP A 2
C36 C Uani 0.65788(19) 0.60971(16) 0.50242(12) 0.780(3) 0.0317(8) d DP A 1
C36B C Uani 0.7527(13) 0.5076(7) 0.4066(6) 0.220(3) 0.058(4) d DUP A 2
C37 C Uani 0.31987(14) 0.69104(13) 0.44225(9) 1.000 0.0318(6) d . . .
C38 C Uani 0.26407(16) 0.65411(14) 0.38864(10) 1.000 0.0385(7) d . . .
C39 C Uani 0.37633(17) 0.62520(13) 0.47422(10) 1.000 0.0381(7) d . . .
C40 C Uani 0.24328(16) 0.72266(16) 0.48389(10) 1.000 0.0419(8) d . . .
C41 C Uani 0.46852(14) 0.82656(12) 0.48105(8) 1.000 0.0273(6) d . . .
C42 C Uani 0.49258(15) 0.77760(13) 0.53638(9) 1.000 0.0323(6) d . . .
C43 C Uani 0.56663(15) 0.86274(12) 0.46354(9) 1.000 0.0311(6) d . . .
C44 C Uani 0.39920(17) 0.89047(14) 0.50001(10) 1.000 0.0410(7) d . . .
C45 C Uani 0.35801(15) 0.83013(12) 0.35293(9) 1.000 0.0311(6) d . . .
C46 C Uani 0.35435(16) 0.78587(13) 0.29389(9) 1.000 0.0347(7) d . . .
C47 C Uani 0.42430(17) 0.90008(13) 0.34277(10) 1.000 0.0386(7) d . . .
C48 C Uani 0.25253(17) 0.85924(15) 0.36366(11) 1.000 0.0449(8) d . . .
C49 C Uani 0.71767(14) 0.76003(11) 0.34911(9) 1.000 0.0283(6) d . . .
H2 H Uiso 0.39538 0.52287 0.13195 1.000 0.0310 c RU . .
H3 H Uiso 0.54172 0.58711 0.09708 1.000 0.0320 c RU . .
H6 H Uiso 0.30253 0.41687 0.34764 1.000 0.0350 c RU . .
H7 H Uiso 0.14466 0.46606 0.32959 1.000 0.0360 c RU . .
H8 H Uiso 0.11568 0.56272 0.26045 1.000 0.0320 c RU . .
H10 H Uiso 0.52431 0.48987 0.29307 1.000 0.0320 c RU . .
H11A H Uiso 0.47938 0.41353 0.21024 1.000 0.0510 c RU . .
H11B H Uiso 0.43974 0.34826 0.25247 1.000 0.0510 c RU . .
H11C H Uiso 0.55544 0.36783 0.25379 1.000 0.0510 c RU . .
H12A H Uiso 0.45434 0.36724 0.36260 1.000 0.0500 c RU . .
H12B H Uiso 0.47774 0.45004 0.38965 1.000 0.0500 c RU . .
H12C H Uiso 0.56495 0.39995 0.36429 1.000 0.0500 c RU . .
H13 H Uiso 0.29950 0.66327 0.18356 1.000 0.0330 c RU . .
H14A H Uiso 0.15935 0.73764 0.18167 1.000 0.0540 c RU . .
H14B H Uiso 0.17647 0.71107 0.24921 1.000 0.0540 c RU . .
H14C H Uiso 0.09383 0.67023 0.20694 1.000 0.0540 c RU . .
H15A H Uiso 0.19337 0.64042 0.10059 1.000 0.0550 c RU . .
H15B H Uiso 0.13412 0.57705 0.13541 1.000 0.0550 c RU . .
H15C H Uiso 0.24600 0.56150 0.11889 1.000 0.0550 c RU . .
H18 H Uiso 0.89228 0.62786 0.16409 1.000 0.0330 c RU . .
H19 H Uiso 0.90144 0.75949 0.16886 1.000 0.0340 c RU . .
H20 H Uiso 0.75934 0.83254 0.17609 1.000 0.0320 c RU . .
H22 H Uiso 0.67609 0.51909 0.14581 1.000 0.0380 c RU . .
H23A H Uiso 0.81155 0.43915 0.13951 1.000 0.0830 c RU . .
H23B H Uiso 0.88420 0.50329 0.16737 1.000 0.0830 c RU . .
H23C H Uiso 0.83078 0.51560 0.10317 1.000 0.0830 c RU . .
H24A H Uiso 0.70975 0.44267 0.22732 1.000 0.0620 c RU . .
H24B H Uiso 0.66931 0.52254 0.25035 1.000 0.0620 c RU . .
H24C H Uiso 0.78531 0.50406 0.25632 1.000 0.0620 c RU . .
H25 H Uiso 0.52032 0.76367 0.20397 1.000 0.0330 c RU . .
H26A H Uiso 0.56422 0.81342 0.08755 1.000 0.0720 c RU . .
H26B H Uiso 0.45676 0.81737 0.11389 1.000 0.0720 c RU . .
H26C H Uiso 0.50668 0.73643 0.10201 1.000 0.0720 c RU . .
H27A H Uiso 0.61902 0.90033 0.17142 1.000 0.0520 c RU . .
H27B H Uiso 0.61498 0.87169 0.23853 1.000 0.0520 c RU . .
H27C H Uiso 0.51512 0.89563 0.20206 1.000 0.0520 c RU . .
H28A H Uiso 0.65991 0.52448 0.38734 0.780(3) 0.0410 c RUP A 1
H28B H Uiso 0.75771 0.48683 0.41776 0.780(3) 0.0410 c RUP A 1
H28C H Uiso 0.75445 0.50986 0.34912 0.780(3) 0.0410 c RUP A 1
H28D H Uiso 0.78209 0.78631 0.47162 0.220(3) 0.0780 c RUP A 2
H28E H Uiso 0.85402 0.73040 0.50977 0.220(3) 0.0780 c RUP A 2
H28F H Uiso 0.73654 0.72344 0.51374 0.220(3) 0.0780 c RUP A 2
H30A H Uiso 0.87552 0.60371 0.29709 0.780(3) 0.0570 c RUP A 1
H30B H Uiso 0.98125 0.64456 0.30476 0.780(3) 0.0570 c RUP A 1
H30C H Uiso 0.88202 0.69381 0.30789 0.780(3) 0.0570 c RUP A 1
H30D H Uiso 0.86182 0.67238 0.30766 0.220(3) 0.0870 c RUP A 2
H30E H Uiso 0.88739 0.58557 0.32410 0.220(3) 0.0870 c RUP A 2
H30F H Uiso 0.97460 0.64434 0.31202 0.220(3) 0.0870 c RUP A 2
H31A H Uiso 0.93905 0.51436 0.37768 0.780(3) 0.0520 c RUP A 1
H31B H Uiso 0.96898 0.54646 0.44249 0.780(3) 0.0520 c RUP A 1
H31C H Uiso 1.03940 0.56177 0.38896 0.780(3) 0.0520 c RUP A 1
H31D H Uiso 0.94533 0.55050 0.42875 0.220(3) 0.1150 c RUP A 2
H31E H Uiso 0.99607 0.61619 0.46906 0.220(3) 0.1150 c RUP A 2
H31F H Uiso 1.04338 0.59192 0.40837 0.220(3) 0.1150 c RUP A 2
H32A H Uiso 1.03645 0.70195 0.39942 0.780(3) 0.0470 c RUP A 1
H32B H Uiso 0.97935 0.68648 0.45854 0.780(3) 0.0470 c RUP A 1
H32C H Uiso 0.93425 0.74476 0.40973 0.780(3) 0.0470 c RUP A 1
H32D H Uiso 0.98999 0.74553 0.44283 0.220(3) 0.1020 c RUP A 2
H32E H Uiso 0.92494 0.77755 0.38702 0.220(3) 0.1020 c RUP A 2
H32F H Uiso 1.02875 0.73674 0.37744 0.220(3) 0.1020 c RUP A 2
H34A H Uiso 0.82675 0.52825 0.51512 0.780(3) 0.0480 c RUP A 1
H34B H Uiso 0.82065 0.58494 0.57034 0.780(3) 0.0480 c RUP A 1
H34C H Uiso 0.90412 0.59695 0.52354 0.780(3) 0.0480 c RUP A 1
H34D H Uiso 0.59042 0.58166 0.42683 0.220(3) 0.0960 c RUP A 2
H34E H Uiso 0.61712 0.62119 0.48950 0.220(3) 0.0960 c RUP A 2
H34F H Uiso 0.60736 0.53039 0.48510 0.220(3) 0.0960 c RUP A 2
H35A H Uiso 0.84922 0.73006 0.50955 0.780(3) 0.0470 c RUP A 1
H35B H Uiso 0.76052 0.72040 0.55315 0.780(3) 0.0470 c RUP A 1
H35C H Uiso 0.73810 0.74970 0.48669 0.780(3) 0.0470 c RUP A 1
H35D H Uiso 0.86056 0.52148 0.50037 0.220(3) 0.0910 c RUP A 2
H35E H Uiso 0.75926 0.51233 0.53327 0.220(3) 0.0910 c RUP A 2
H35F H Uiso 0.81547 0.59266 0.53415 0.220(3) 0.0910 c RUP A 2
H36A H Uiso 0.61181 0.63883 0.47621 0.780(3) 0.0470 c RUP A 1
H36B H Uiso 0.64418 0.62012 0.54382 0.780(3) 0.0470 c RUP A 1
H36C H Uiso 0.64952 0.55511 0.49436 0.780(3) 0.0470 c RUP A 1
H36D H Uiso 0.72523 0.52530 0.36800 0.220(3) 0.0880 c RUP A 2
H36E H Uiso 0.71731 0.46164 0.41830 0.220(3) 0.0880 c RUP A 2
H36F H Uiso 0.82311 0.49578 0.40381 0.220(3) 0.0880 c RUP A 2
H38A H Uiso 0.22282 0.69254 0.36775 1.000 0.0580 c RU . .
H38B H Uiso 0.22197 0.61286 0.40226 1.000 0.0580 c RU . .
H38C H Uiso 0.31183 0.63337 0.36172 1.000 0.0580 c RU . .
H39A H Uiso 0.42362 0.60302 0.44766 1.000 0.0570 c RU . .
H39B H Uiso 0.32918 0.58597 0.48540 1.000 0.0570 c RU . .
H39C H Uiso 0.41207 0.64478 0.50992 1.000 0.0570 c RU . .
H40A H Uiso 0.20839 0.76584 0.46480 1.000 0.0630 c RU . .
H40B H Uiso 0.27712 0.73969 0.52099 1.000 0.0630 c RU . .
H40C H Uiso 0.19553 0.68261 0.49242 1.000 0.0630 c RU . .
H42A H Uiso 0.53765 0.73632 0.52641 1.000 0.0480 c RU . .
H42B H Uiso 0.43127 0.75583 0.55037 1.000 0.0480 c RU . .
H42C H Uiso 0.52416 0.80941 0.56764 1.000 0.0480 c RU . .
H43A H Uiso 0.61067 0.82284 0.44975 1.000 0.0470 c RU . .
H43B H Uiso 0.59842 0.88851 0.49803 1.000 0.0470 c RU . .
H43C H Uiso 0.55322 0.89988 0.43170 1.000 0.0470 c RU . .
H44A H Uiso 0.38465 0.92481 0.46645 1.000 0.0610 c RU . .
H44B H Uiso 0.43134 0.91919 0.53289 1.000 0.0610 c RU . .
H44C H Uiso 0.33737 0.86816 0.51278 1.000 0.0610 c RU . .
H46A H Uiso 0.31858 0.81604 0.26315 1.000 0.0520 c RU . .
H46B H Uiso 0.32017 0.73719 0.29886 1.000 0.0520 c RU . .
H46C H Uiso 0.42196 0.77626 0.28211 1.000 0.0520 c RU . .
H47A H Uiso 0.49235 0.88314 0.33752 1.000 0.0580 c RU . .
H47B H Uiso 0.42325 0.93411 0.37715 1.000 0.0580 c RU . .
H47C H Uiso 0.39940 0.92741 0.30719 1.000 0.0580 c RU . .
H48A H Uiso 0.22984 0.89259 0.33088 1.000 0.0670 c RU . .
H48B H Uiso 0.25347 0.88784 0.40096 1.000 0.0670 c RU . .
H48C H Uiso 0.20740 0.81573 0.36593 1.000 0.0670 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O1 1.6128(13) . . yes
Si1 O2 1.6987(13) . . yes
Si1 N1 1.6204(15) . . yes
Si1 N4 1.7636(16) . . yes
Si1 C49 2.196(2) . . yes
Si2 N4 1.7867(17) . . yes
Si2 C28 1.877(3) . . yes
Si2 C29 1.913(3) . . yes
Si2 C33 1.899(2) . . yes
Si2B C33B 1.882(8) . . yes
Si2B N4 1.706(3) . . yes
Si2B C28B 1.878(12) . . yes
Si2B C29B 1.935(9) . . yes
Si3 C37 1.924(2) . . yes
Si3 C41 1.930(2) . . yes
Si3 C45 1.924(2) . . yes
Si3 O1 1.6560(13) . . yes
O2 C49 1.387(2) . . yes
O3 C49 1.196(2) . . yes
N1 C1 1.286(2) . . yes
N2 C1 1.387(2) . . yes
N2 C2 1.395(2) . . yes
N2 C4 1.436(2) . . yes
N3 C1 1.387(2) . . yes
N3 C3 1.393(2) . . yes
N3 C16 1.440(2) . . yes
N4 C49 1.399(2) . . yes
C2 C3 1.326(3) . . no
C4 C5 1.407(3) . . no
C4 C9 1.404(2) . . no
C5 C6 1.388(3) . . no
C5 C10 1.523(3) . . no
C6 C7 1.381(3) . . no
C7 C8 1.385(3) . . no
C8 C9 1.392(3) . . no
C9 C13 1.524(3) . . no
C10 C11 1.535(3) . . no
C10 C12 1.526(3) . . no
C13 C14 1.532(3) . . no
C13 C15 1.532(3) . . no
C16 C17 1.401(3) . . no
C16 C21 1.402(2) . . no
C17 C18 1.394(3) . . no
C17 C22 1.527(3) . . no
C18 C19 1.377(3) . . no
C19 C20 1.382(3) . . no
C20 C21 1.392(3) . . no
C21 C25 1.519(3) . . no
C22 C23 1.514(3) . . no
C22 C24 1.516(3) . . no
C25 C26 1.530(3) . . no
C25 C27 1.528(3) . . no
C29 C30 1.539(4) . . no
C29 C31 1.546(4) . . no
C29 C32 1.536(4) . . no
C29B C32B 1.537(18) . . no
C29B C30B 1.529(18) . . no
C29B C31B 1.547(18) . . no
C33 C35 1.529(4) . . no
C33 C34 1.541(4) . . no
C33 C36 1.539(3) . . no
C33B C36B 1.541(15) . . no
C33B C34B 1.554(14) . . no
C33B C35B 1.534(15) . . no
C37 C39 1.543(3) . . no
C37 C38 1.536(3) . . no
C37 C40 1.538(3) . . no
C41 C43 1.541(3) . . no
C41 C42 1.537(3) . . no
C41 C44 1.536(3) . . no
C45 C48 1.546(3) . . no
C45 C46 1.542(3) . . no
C45 C47 1.544(3) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . no
C10 H10 1.0000 . . no
C11 H11A 0.9800 . . no
C11 H11B 0.9800 . . no
C11 H11C 0.9800 . . no
C12 H12A 0.9800 . . no
C12 H12B 0.9800 . . no
C12 H12C 0.9800 . . no
C13 H13 1.0000 . . no
C14 H14A 0.9800 . . no
C14 H14B 0.9800 . . no
C14 H14C 0.9800 . . no
C15 H15A 0.9800 . . no
C15 H15B 0.9800 . . no
C15 H15C 0.9800 . . no
C18 H18 0.9500 . . no
C19 H19 0.9500 . . no
C20 H20 0.9500 . . no
C22 H22 1.0000 . . no
C23 H23A 0.9800 . . no
C23 H23B 0.9800 . . no
C23 H23C 0.9800 . . no
C24 H24A 0.9800 . . no
C24 H24B 0.9800 . . no
C24 H24C 0.9800 . . no
C25 H25 1.0000 . . no
C26 H26A 0.9800 . . no
C26 H26B 0.9800 . . no
C26 H26C 0.9800 . . no
C27 H27A 0.9800 . . no
C27 H27B 0.9800 . . no
C27 H27C 0.9800 . . no
C28 H28A 0.9800 . . no
C28 H28B 0.9800 . . no
C28 H28C 0.9800 . . no
C28B H28E 0.9800 . . no
C28B H28F 0.9800 . . no
C28B H28D 0.9800 . . no
C30 H30C 0.9800 . . no
C30 H30B 0.9800 . . no
C30 H30A 0.9800 . . no
C30B H30E 0.9800 . . no
C30B H30F 0.9800 . . no
C30B H30D 0.9800 . . no
C31 H31C 0.9800 . . no
C31 H31B 0.9800 . . no
C31 H31A 0.9800 . . no
C31B H31E 0.9800 . . no
C31B H31D 0.9800 . . no
C31B H31F 0.9800 . . no
C32 H32C 0.9800 . . no
C32 H32B 0.9800 . . no
C32 H32A 0.9800 . . no
C32B H32F 0.9800 . . no
C32B H32E 0.9800 . . no
C32B H32D 0.9800 . . no
C34 H34C 0.9800 . . no
C34 H34B 0.9800 . . no
C34 H34A 0.9800 . . no
C34B H34F 0.9800 . . no
C34B H34E 0.9800 . . no
C34B H34D 0.9800 . . no
C35 H35A 0.9800 . . no
C35 H35B 0.9800 . . no
C35 H35C 0.9800 . . no
C35B H35D 0.9800 . . no
C35B H35F 0.9800 . . no
C35B H35E 0.9800 . . no
C36 H36C 0.9800 . . no
C36 H36B 0.9800 . . no
C36 H36A 0.9800 . . no
C36B H36F 0.9800 . . no
C36B H36D 0.9800 . . no
C36B H36E 0.9800 . . no
C38 H38C 0.9800 . . no
C38 H38B 0.9800 . . no
C38 H38A 0.9800 . . no
C39 H39A 0.9800 . . no
C39 H39C 0.9800 . . no
C39 H39B 0.9800 . . no
C40 H40A 0.9800 . . no
C40 H40C 0.9800 . . no
C40 H40B 0.9800 . . no
C42 H42B 0.9800 . . no
C42 H42A 0.9800 . . no
C42 H42C 0.9800 . . no
C43 H43A 0.9800 . . no
C43 H43B 0.9800 . . no
C43 H43C 0.9800 . . no
C44 H44B 0.9800 . . no
C44 H44C 0.9800 . . no
C44 H44A 0.9800 . . no
C46 H46B 0.9800 . . no
C46 H46A 0.9800 . . no
C46 H46C 0.9800 . . no
C47 H47B 0.9800 . . no
C47 H47A 0.9800 . . no
C47 H47C 0.9800 . . no
C48 H48C 0.9800 . . no
C48 H48A 0.9800 . . no
C48 H48B 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Si1 O2 107.16(7) . . . yes
O1 Si1 N1 112.67(7) . . . yes
O1 Si1 N4 111.21(7) . . . yes
O1 Si1 C49 113.28(7) . . . yes
O2 Si1 N1 120.29(7) . . . yes
O2 Si1 N4 78.60(7) . . . yes
N1 Si1 N4 122.17(8) . . . yes
N1 Si1 C49 133.87(7) . . . yes
N4 Si2 C28 104.95(11) . . . yes
N4 Si2 C29 111.32(10) . . . yes
N4 Si2 C33 108.72(9) . . . yes
C28 Si2 C29 109.66(12) . . . yes
C28 Si2 C33 106.63(13) . . . yes
C29 Si2 C33 114.99(11) . . . yes
N4 Si2B C29B 110.8(4) . . . yes
N4 Si2B C33B 103.2(3) . . . yes
C28B Si2B C29B 107.5(6) . . . yes
C28B Si2B C33B 108.1(5) . . . yes
C29B Si2B C33B 113.8(5) . . . yes
N4 Si2B C28B 113.6(5) . . . yes
C41 Si3 C45 111.58(9) . . . yes
O1 Si3 C37 103.99(8) . . . yes
O1 Si3 C41 107.55(8) . . . yes
O1 Si3 C45 106.75(8) . . . yes
C37 Si3 C41 112.50(9) . . . yes
C37 Si3 C45 113.82(9) . . . yes
Si1 O1 Si3 152.51(8) . . . yes
Si1 O2 C49 90.16(11) . . . yes
Si1 N1 C1 154.77(13) . . . yes
C1 N2 C2 109.97(14) . . . yes
C1 N2 C4 127.61(14) . . . yes
C2 N2 C4 122.41(14) . . . yes
C1 N3 C3 110.22(14) . . . yes
C1 N3 C16 127.01(14) . . . yes
C3 N3 C16 122.43(14) . . . yes
Si1 N4 Si2 143.18(10) . . . yes
Si1 N4 Si2B 154.04(14) . . . yes
Si1 N4 C49 87.16(11) . . . yes
Si2 N4 C49 129.66(13) . . . yes
Si2B N4 C49 108.73(17) . . . yes
N1 C1 N2 125.94(15) . . . yes
N1 C1 N3 130.15(15) . . . yes
N2 C1 N3 103.89(13) . . . yes
N2 C2 C3 108.09(16) . . . yes
N3 C3 C2 107.81(16) . . . yes
N2 C4 C5 118.18(15) . . . yes
N2 C4 C9 119.06(15) . . . yes
C5 C4 C9 122.58(16) . . . no
C4 C5 C6 117.42(16) . . . no
C4 C5 C10 121.09(16) . . . no
C6 C5 C10 121.33(17) . . . no
C5 C6 C7 121.08(19) . . . no
C6 C7 C8 120.64(18) . . . no
C7 C8 C9 120.85(17) . . . no
C4 C9 C8 117.43(16) . . . no
C4 C9 C13 122.86(16) . . . no
C8 C9 C13 119.67(16) . . . no
C5 C10 C11 110.13(16) . . . no
C5 C10 C12 113.30(16) . . . no
C11 C10 C12 110.48(16) . . . no
C9 C13 C14 113.05(16) . . . no
C9 C13 C15 111.29(16) . . . no
C14 C13 C15 108.03(17) . . . no
N3 C16 C17 118.24(16) . . . yes
N3 C16 C21 118.66(15) . . . yes
C17 C16 C21 122.90(17) . . . no
C16 C17 C18 116.95(17) . . . no
C16 C17 C22 121.42(17) . . . no
C18 C17 C22 121.63(17) . . . no
C17 C18 C19 121.18(18) . . . no
C18 C19 C20 120.74(18) . . . no
C19 C20 C21 120.67(18) . . . no
C16 C21 C20 117.41(16) . . . no
C16 C21 C25 120.41(16) . . . no
C20 C21 C25 121.98(16) . . . no
C17 C22 C23 113.96(17) . . . no
C17 C22 C24 111.72(17) . . . no
C23 C22 C24 109.40(19) . . . no
C21 C25 C26 109.94(17) . . . no
C21 C25 C27 113.72(16) . . . no
C26 C25 C27 109.90(18) . . . no
Si2 C29 C30 109.5(2) . . . yes
Si2 C29 C31 108.81(18) . . . yes
Si2 C29 C32 113.58(18) . . . yes
C30 C29 C31 108.8(3) . . . no
C30 C29 C32 108.4(3) . . . no
C31 C29 C32 107.7(2) . . . no
Si2B C29B C31B 111.0(8) . . . yes
Si2B C29B C32B 111.1(8) . . . yes
C30B C29B C31B 108.8(12) . . . no
C30B C29B C32B 108.1(13) . . . no
C31B C29B C32B 108.1(9) . . . no
Si2B C29B C30B 109.6(9) . . . yes
C34 C33 C36 108.1(2) . . . no
Si2 C33 C35 112.79(17) . . . yes
C35 C33 C36 108.2(2) . . . no
Si2 C33 C34 111.70(17) . . . yes
Si2 C33 C36 106.74(16) . . . yes
C34 C33 C35 109.1(2) . . . no
Si2B C33B C36B 110.0(7) . . . yes
Si2B C33B C35B 111.2(7) . . . yes
Si2B C33B C34B 109.6(7) . . . yes
C34B C33B C35B 110.2(9) . . . no
C34B C33B C36B 107.5(10) . . . no
C35B C33B C36B 108.4(9) . . . no
C39 C37 C40 108.43(18) . . . no
C38 C37 C40 108.38(16) . . . no
Si3 C37 C39 110.35(14) . . . yes
Si3 C37 C40 113.70(16) . . . yes
Si3 C37 C38 110.31(14) . . . yes
C38 C37 C39 105.31(18) . . . no
Si3 C41 C43 110.25(13) . . . yes
Si3 C41 C44 112.49(14) . . . yes
Si3 C41 C42 111.78(14) . . . yes
C42 C41 C43 106.88(16) . . . no
C42 C41 C44 106.68(16) . . . no
C43 C41 C44 108.50(17) . . . no
Si3 C45 C47 111.91(14) . . . yes
Si3 C45 C48 112.78(15) . . . yes
C46 C45 C47 105.31(17) . . . no
Si3 C45 C46 110.23(14) . . . yes
C46 C45 C48 108.30(17) . . . no
C47 C45 C48 107.98(18) . . . no
O3 C49 N4 131.35(19) . . . yes
O2 C49 O3 124.74(18) . . . yes
O2 C49 N4 103.89(15) . . . yes
Si1 C49 O2 50.67(8) . . . yes
Si1 C49 O3 174.02(16) . . . yes
Si1 C49 N4 53.33(9) . . . yes
N2 C2 H2 126.00 . . . no
C3 C2 H2 126.00 . . . no
N3 C3 H3 126.00 . . . no
C2 C3 H3 126.00 . . . no
C5 C6 H6 119.00 . . . no
C7 C6 H6 119.00 . . . no
C6 C7 H7 120.00 . . . no
C8 C7 H7 120.00 . . . no
C7 C8 H8 120.00 . . . no
C9 C8 H8 120.00 . . . no
C5 C10 H10 108.00 . . . no
C11 C10 H10 108.00 . . . no
C12 C10 H10 108.00 . . . no
C10 C11 H11A 109.00 . . . no
C10 C11 H11B 109.00 . . . no
C10 C11 H11C 109.00 . . . no
H11A C11 H11B 109.00 . . . no
H11A C11 H11C 109.00 . . . no
H11B C11 H11C 109.00 . . . no
C10 C12 H12A 109.00 . . . no
C10 C12 H12B 109.00 . . . no
C10 C12 H12C 109.00 . . . no
H12A C12 H12B 109.00 . . . no
H12A C12 H12C 109.00 . . . no
H12B C12 H12C 109.00 . . . no
C9 C13 H13 108.00 . . . no
C14 C13 H13 108.00 . . . no
C15 C13 H13 108.00 . . . no
C13 C14 H14A 109.00 . . . no
C13 C14 H14B 109.00 . . . no
C13 C14 H14C 109.00 . . . no
H14A C14 H14B 109.00 . . . no
H14A C14 H14C 109.00 . . . no
H14B C14 H14C 109.00 . . . no
C13 C15 H15A 109.00 . . . no
C13 C15 H15B 109.00 . . . no
C13 C15 H15C 109.00 . . . no
H15A C15 H15B 109.00 . . . no
H15A C15 H15C 109.00 . . . no
H15B C15 H15C 109.00 . . . no
C17 C18 H18 119.00 . . . no
C19 C18 H18 119.00 . . . no
C18 C19 H19 120.00 . . . no
C20 C19 H19 120.00 . . . no
C19 C20 H20 120.00 . . . no
C21 C20 H20 120.00 . . . no
C17 C22 H22 107.00 . . . no
C23 C22 H22 107.00 . . . no
C24 C22 H22 107.00 . . . no
C22 C23 H23A 109.00 . . . no
C22 C23 H23B 109.00 . . . no
C22 C23 H23C 109.00 . . . no
H23A C23 H23B 109.00 . . . no
H23A C23 H23C 109.00 . . . no
H23B C23 H23C 109.00 . . . no
C22 C24 H24A 109.00 . . . no
C22 C24 H24B 109.00 . . . no
C22 C24 H24C 109.00 . . . no
H24A C24 H24B 109.00 . . . no
H24A C24 H24C 109.00 . . . no
H24B C24 H24C 109.00 . . . no
C21 C25 H25 108.00 . . . no
C26 C25 H25 108.00 . . . no
C27 C25 H25 108.00 . . . no
C25 C26 H26A 109.00 . . . no
C25 C26 H26B 109.00 . . . no
C25 C26 H26C 109.00 . . . no
H26A C26 H26B 109.00 . . . no
H26A C26 H26C 109.00 . . . no
H26B C26 H26C 109.00 . . . no
C25 C27 H27A 109.00 . . . no
C25 C27 H27B 109.00 . . . no
C25 C27 H27C 109.00 . . . no
H27A C27 H27B 109.00 . . . no
H27A C27 H27C 109.00 . . . no
H27B C27 H27C 109.00 . . . no
Si2 C28 H28A 109.00 . . . no
Si2 C28 H28B 109.00 . . . no
Si2 C28 H28C 109.00 . . . no
H28A C28 H28B 110.00 . . . no
H28A C28 H28C 110.00 . . . no
H28B C28 H28C 109.00 . . . no
H28D C28B H28F 109.00 . . . no
H28E C28B H28F 109.00 . . . no
Si2B C28B H28D 110.00 . . . no
Si2B C28B H28E 109.00 . . . no
Si2B C28B H28F 110.00 . . . no
H28D C28B H28E 109.00 . . . no
H30A C30 H30B 109.00 . . . no
H30A C30 H30C 109.00 . . . no
C29 C30 H30C 110.00 . . . no
C29 C30 H30A 109.00 . . . no
C29 C30 H30B 109.00 . . . no
H30B C30 H30C 110.00 . . . no
C29B C30B H30D 110.00 . . . no
H30D C30B H30F 109.00 . . . no
H30E C30B H30F 109.00 . . . no
H30D C30B H30E 109.00 . . . no
C29B C30B H30E 110.00 . . . no
C29B C30B H30F 110.00 . . . no
C29 C31 H31C 109.00 . . . no
H31A C31 H31B 109.00 . . . no
H31A C31 H31C 109.00 . . . no
H31B C31 H31C 109.00 . . . no
C29 C31 H31A 109.00 . . . no
C29 C31 H31B 109.00 . . . no
C29B C31B H31D 110.00 . . . no
C29B C31B H31E 110.00 . . . no
C29B C31B H31F 109.00 . . . no
H31D C31B H31F 109.00 . . . no
H31E C31B H31F 109.00 . . . no
H31D C31B H31E 110.00 . . . no
H32A C32 H32B 109.00 . . . no
H32A C32 H32C 109.00 . . . no
C29 C32 H32C 109.00 . . . no
C29 C32 H32A 109.00 . . . no
C29 C32 H32B 109.00 . . . no
H32B C32 H32C 109.00 . . . no
H32D C32B H32F 109.00 . . . no
H32E C32B H32F 110.00 . . . no
C29B C32B H32D 109.00 . . . no
C29B C32B H32E 109.00 . . . no
C29B C32B H32F 110.00 . . . no
H32D C32B H32E 109.00 . . . no
C33 C34 H34C 109.00 . . . no
H34A C34 H34B 109.00 . . . no
H34A C34 H34C 109.00 . . . no
H34B C34 H34C 109.00 . . . no
C33 C34 H34A 109.00 . . . no
C33 C34 H34B 109.00 . . . no
C33B C34B H34D 110.00 . . . no
H34D C34B H34F 109.00 . . . no
H34E C34B H34F 109.00 . . . no
H34D C34B H34E 110.00 . . . no
C33B C34B H34E 109.00 . . . no
C33B C34B H34F 109.00 . . . no
C33 C35 H35C 109.00 . . . no
C33 C35 H35A 109.00 . . . no
C33 C35 H35B 109.00 . . . no
H35A C35 H35C 109.00 . . . no
H35B C35 H35C 109.00 . . . no
H35A C35 H35B 109.00 . . . no
C33B C35B H35D 110.00 . . . no
C33B C35B H35E 109.00 . . . no
H35E C35B H35F 109.00 . . . no
H35D C35B H35F 109.00 . . . no
C33B C35B H35F 109.00 . . . no
H35D C35B H35E 110.00 . . . no
C33 C36 H36C 109.00 . . . no
H36B C36 H36C 109.00 . . . no
H36A C36 H36B 109.00 . . . no
H36A C36 H36C 109.00 . . . no
C33 C36 H36B 109.00 . . . no
C33 C36 H36A 109.00 . . . no
C33B C36B H36D 109.00 . . . no
C33B C36B H36E 109.00 . . . no
C33B C36B H36F 110.00 . . . no
H36E C36B H36F 109.00 . . . no
H36D C36B H36F 110.00 . . . no
H36D C36B H36E 109.00 . . . no
C37 C38 H38C 109.00 . . . no
H38A C38 H38B 109.00 . . . no
H38B C38 H38C 109.00 . . . no
C37 C38 H38A 109.00 . . . no
H38A C38 H38C 109.00 . . . no
C37 C38 H38B 109.00 . . . no
C37 C39 H39A 109.00 . . . no
H39A C39 H39B 109.00 . . . no
H39A C39 H39C 109.00 . . . no
H39B C39 H39C 109.00 . . . no
C37 C39 H39C 109.00 . . . no
C37 C39 H39B 109.00 . . . no
C37 C40 H40B 109.00 . . . no
C37 C40 H40A 109.00 . . . no
H40B C40 H40C 109.00 . . . no
H40A C40 H40C 109.00 . . . no
C37 C40 H40C 109.00 . . . no
H40A C40 H40B 109.00 . . . no
C41 C42 H42A 109.00 . . . no
C41 C42 H42B 109.00 . . . no
C41 C42 H42C 109.00 . . . no
H42A C42 H42B 109.00 . . . no
H42B C42 H42C 109.00 . . . no
H42A C42 H42C 109.00 . . . no
C41 C43 H43A 109.00 . . . no
C41 C43 H43B 109.00 . . . no
H43A C43 H43B 109.00 . . . no
H43A C43 H43C 109.00 . . . no
C41 C43 H43C 109.00 . . . no
H43B C43 H43C 109.00 . . . no
H44A C44 H44C 109.00 . . . no
H44B C44 H44C 109.00 . . . no
H44A C44 H44B 109.00 . . . no
C41 C44 H44A 109.00 . . . no
C41 C44 H44B 109.00 . . . no
C41 C44 H44C 109.00 . . . no
C45 C46 H46B 109.00 . . . no
C45 C46 H46C 109.00 . . . no
C45 C46 H46A 109.00 . . . no
H46B C46 H46C 109.00 . . . no
H46A C46 H46B 109.00 . . . no
H46A C46 H46C 109.00 . . . no
C45 C47 H47A 109.00 . . . no
C45 C47 H47B 109.00 . . . no
C45 C47 H47C 109.00 . . . no
H47A C47 H47B 109.00 . . . no
H47A C47 H47C 109.00 . . . no
H47B C47 H47C 109.00 . . . no
C45 C48 H48C 109.00 . . . no
H48B C48 H48C 109.00 . . . no
H48A C48 H48B 109.00 . . . no
H48A C48 H48C 109.00 . . . no
C45 C48 H48A 109.00 . . . no
C45 C48 H48B 109.00 . . . no

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
O2 Si1 O1 Si3 46.5(2) . . . . no
N1 Si1 O1 Si3 -88.03(19) . . . . no
N4 Si1 O1 Si3 130.61(18) . . . . no
C49 Si1 O1 Si3 87.83(19) . . . . no
O1 Si1 O2 C49 106.02(11) . . . . no
N1 Si1 O2 C49 -123.63(11) . . . . no
N4 Si1 O2 C49 -2.88(11) . . . . no
O1 Si1 N1 C1 136.4(3) . . . . no
O2 Si1 N1 C1 8.5(3) . . . . no
N4 Si1 N1 C1 -87.1(3) . . . . no
C49 Si1 N1 C1 -38.3(3) . . . . no
O1 Si1 N4 Si2 78.46(17) . . . . no
O1 Si1 N4 C49 -101.29(12) . . . . no
O2 Si1 N4 Si2 -177.38(17) . . . . no
O2 Si1 N4 C49 2.86(11) . . . . no
N1 Si1 N4 Si2 -58.64(19) . . . . no
N1 Si1 N4 C49 121.61(12) . . . . no
C49 Si1 N4 Si2 179.8(2) . . . . no
O1 Si1 C49 O2 -88.86(11) . . . . no
O1 Si1 C49 N4 95.58(12) . . . . no
O2 Si1 C49 N4 -175.55(17) . . . . no
N1 Si1 C49 O2 85.84(13) . . . . no
N1 Si1 C49 N4 -89.72(14) . . . . no
N4 Si1 C49 O2 175.55(17) . . . . no
C28 Si2 N4 Si1 27.3(2) . . . . no
C28 Si2 N4 C49 -153.05(18) . . . . no
C29 Si2 N4 Si1 145.83(16) . . . . no
C29 Si2 N4 C49 -34.5(2) . . . . no
C33 Si2 N4 Si1 -86.51(18) . . . . no
C33 Si2 N4 C49 93.17(18) . . . . no
N4 Si2 C29 C30 -38.9(3) . . . . no
N4 Si2 C29 C31 -157.60(17) . . . . no
N4 Si2 C29 C32 82.4(2) . . . . no
C28 Si2 C29 C30 76.8(3) . . . . no
C28 Si2 C29 C31 -41.9(2) . . . . no
C28 Si2 C29 C32 -161.9(2) . . . . no
C33 Si2 C29 C30 -163.1(2) . . . . no
C33 Si2 C29 C31 78.2(2) . . . . no
C33 Si2 C29 C32 -41.8(2) . . . . no
N4 Si2 C33 C34 -177.98(16) . . . . no
N4 Si2 C33 C35 -54.64(19) . . . . no
N4 Si2 C33 C36 64.04(18) . . . . no
C28 Si2 C33 C34 69.3(2) . . . . no
C28 Si2 C33 C35 -167.31(18) . . . . no
C28 Si2 C33 C36 -48.64(19) . . . . no
C29 Si2 C33 C34 -52.4(2) . . . . no
C29 Si2 C33 C35 70.9(2) . . . . no
C29 Si2 C33 C36 -170.41(17) . . . . no
C37 Si3 O1 Si1 132.39(18) . . . . no
C41 Si3 O1 Si1 -108.11(19) . . . . no
C45 Si3 O1 Si1 11.8(2) . . . . no
O1 Si3 C37 C38 -73.18(15) . . . . no
O1 Si3 C37 C39 42.77(15) . . . . no
O1 Si3 C37 C40 164.85(14) . . . . no
C41 Si3 C37 C38 170.75(14) . . . . no
C41 Si3 C37 C39 -73.30(16) . . . . no
C41 Si3 C37 C40 48.77(17) . . . . no
C45 Si3 C37 C38 42.58(17) . . . . no
C45 Si3 C37 C39 158.52(14) . . . . no
C45 Si3 C37 C40 -79.40(16) . . . . no
O1 Si3 C41 C42 -74.46(14) . . . . no
O1 Si3 C41 C43 44.28(15) . . . . no
O1 Si3 C41 C44 165.54(13) . . . . no
C37 Si3 C41 C42 39.46(16) . . . . no
C37 Si3 C41 C43 158.20(13) . . . . no
C37 Si3 C41 C44 -80.54(16) . . . . no
C45 Si3 C41 C42 168.80(13) . . . . no
C45 Si3 C41 C43 -72.46(15) . . . . no
C45 Si3 C41 C44 48.80(17) . . . . no
O1 Si3 C45 C46 38.61(16) . . . . no
O1 Si3 C45 C47 -78.23(15) . . . . no
O1 Si3 C45 C48 159.78(15) . . . . no
C37 Si3 C45 C46 -75.52(16) . . . . no
C37 Si3 C45 C47 167.65(14) . . . . no
C37 Si3 C45 C48 45.66(18) . . . . no
C41 Si3 C45 C46 155.84(13) . . . . no
C41 Si3 C45 C47 39.00(17) . . . . no
C41 Si3 C45 C48 -82.99(17) . . . . no
Si1 O2 C49 O3 -175.2(2) . . . . no
Si1 O2 C49 N4 3.67(14) . . . . no
Si1 N1 C1 N2 -155.1(2) . . . . no
Si1 N1 C1 N3 26.5(4) . . . . no
C2 N2 C1 N1 -177.59(16) . . . . no
C2 N2 C1 N3 1.14(18) . . . . no
C4 N2 C1 N1 3.6(3) . . . . no
C4 N2 C1 N3 -177.66(15) . . . . no
C1 N2 C2 C3 -1.3(2) . . . . no
C4 N2 C2 C3 177.62(16) . . . . no
C1 N2 C4 C5 -74.8(2) . . . . no
C1 N2 C4 C9 109.9(2) . . . . no
C2 N2 C4 C5 106.5(2) . . . . no
C2 N2 C4 C9 -68.7(2) . . . . no
C3 N3 C1 N1 178.01(17) . . . . no
C3 N3 C1 N2 -0.64(18) . . . . no
C16 N3 C1 N1 4.6(3) . . . . no
C16 N3 C1 N2 -174.05(15) . . . . no
C1 N3 C3 C2 -0.1(2) . . . . no
C16 N3 C3 C2 173.66(16) . . . . no
C1 N3 C16 C17 105.13(19) . . . . no
C1 N3 C16 C21 -80.0(2) . . . . no
C3 N3 C16 C17 -67.5(2) . . . . no
C3 N3 C16 C21 107.31(19) . . . . no
Si1 N4 C49 O2 -3.54(13) . . . . no
Si1 N4 C49 O3 175.2(2) . . . . no
Si2 N4 C49 Si1 -179.81(18) . . . . no
Si2 N4 C49 O2 176.65(13) . . . . no
Si2 N4 C49 O3 -4.6(3) . . . . no
N2 C2 C3 N3 0.8(2) . . . . no
N2 C4 C5 C6 -176.17(16) . . . . no
N2 C4 C5 C10 -0.7(3) . . . . no
C9 C4 C5 C6 -1.1(3) . . . . no
C9 C4 C5 C10 174.37(17) . . . . no
N2 C4 C9 C8 175.92(16) . . . . no
N2 C4 C9 C13 -1.6(3) . . . . no
C5 C4 C9 C8 0.9(3) . . . . no
C5 C4 C9 C13 -176.64(17) . . . . no
C4 C5 C6 C7 0.5(3) . . . . no
C10 C5 C6 C7 -175.02(18) . . . . no
C4 C5 C10 C11 -81.3(2) . . . . no
C4 C5 C10 C12 154.37(17) . . . . no
C6 C5 C10 C11 94.0(2) . . . . no
C6 C5 C10 C12 -30.3(3) . . . . no
C5 C6 C7 C8 0.4(3) . . . . no
C6 C7 C8 C9 -0.6(3) . . . . no
C7 C8 C9 C4 0.0(3) . . . . no
C7 C8 C9 C13 177.59(18) . . . . no
C4 C9 C13 C14 -142.34(18) . . . . no
C4 C9 C13 C15 95.9(2) . . . . no
C8 C9 C13 C14 40.2(2) . . . . no
C8 C9 C13 C15 -81.6(2) . . . . no
N3 C16 C17 C18 178.19(16) . . . . no
N3 C16 C17 C22 -0.9(2) . . . . no
C21 C16 C17 C18 3.6(3) . . . . no
C21 C16 C17 C22 -175.52(17) . . . . no
N3 C16 C21 C20 -179.30(15) . . . . no
N3 C16 C21 C25 -4.4(2) . . . . no
C17 C16 C21 C20 -4.7(3) . . . . no
C17 C16 C21 C25 170.23(17) . . . . no
C16 C17 C18 C19 0.0(3) . . . . no
C22 C17 C18 C19 179.15(19) . . . . no
C16 C17 C22 C23 159.87(19) . . . . no
C16 C17 C22 C24 -75.5(2) . . . . no
C18 C17 C22 C23 -19.2(3) . . . . no
C18 C17 C22 C24 105.4(2) . . . . no
C17 C18 C19 C20 -2.4(3) . . . . no
C18 C19 C20 C21 1.2(3) . . . . no
C19 C20 C21 C16 2.2(3) . . . . no
C19 C20 C21 C25 -172.63(18) . . . . no
C16 C21 C25 C26 -77.9(2) . . . . no
C16 C21 C25 C27 158.37(17) . . . . no
C20 C21 C25 C26 96.8(2) . . . . no
C20 C21 C25 C27 -26.9(3) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C10 H10 N1 1.0000 2.6200 3.440(2) 139.00 . yes
C10 H10 N2 1.0000 2.5200 2.871(2) 100.00 . yes
C13 H13 N2 1.0000 2.5100 2.929(2) 105.00 . yes
C27 H27B O2 0.9800 2.4200 3.175(3) 134.00 . yes
C30 H30C O3 0.9800 2.5300 3.344(5) 141.00 . yes
C32 H32C O3 0.9800 2.4600 3.297(3) 143.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

