# Electronic Supplementary Material (ESI) for Organic .
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_songzhl0903
_audit_creation_date             2013-09-04
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C38 H48 N4 O12 Si2'
_chemical_formula_sum            'C38 H48 N4 O12 Si2'
_chemical_formula_weight         808.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.9442(10)
_cell_length_b                   12.2254(12)
_cell_length_c                   17.0170(17)
_cell_angle_alpha                83.291(8)
_cell_angle_beta                 72.695(9)
_cell_angle_gamma                73.531(9)
_cell_volume                     2083.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3708
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.9350
_cell_measurement_theta_min      3.4300
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.4100
_exptl_crystal_size_mid          0.1700
_exptl_crystal_size_min          0.1400
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.1394
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15746
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.99
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.9975
_diffrn_measured_fraction_theta_max 0.8780
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -103.00  -55.00   1.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.3700  178.0000   30.0000 32

#__ type_ start__ end____ width___ exp.time_
  2 omega  -70.00  -43.00   1.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.3700  -38.0000  120.0000 18

#__ type_ start__ end____ width___ exp.time_
  3 omega  -19.00   27.50   1.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.3700  -99.0000 -120.0000 31

#__ type_ start__ end____ width___ exp.time_
  4 omega   75.00  105.00   1.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512  178.0000   90.0000 20

#__ type_ start__ end____ width___ exp.time_
  5 omega   47.00   90.50   1.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512  178.0000  -90.0000 29

#__ type_ start__ end____ width___ exp.time_
  6 omega  -30.00   40.50   1.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512  -57.0000 -150.0000 47

#__ type_ start__ end____ width___ exp.time_
  7 omega   14.00   93.50   1.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512   57.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
  8 omega  -49.00   71.00   1.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512  -19.0000  -90.0000 80
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0001942000
_diffrn_orient_matrix_UB_12      0.0497795000
_diffrn_orient_matrix_UB_13      -0.0260058000
_diffrn_orient_matrix_UB_21      -0.0363734000
_diffrn_orient_matrix_UB_22      0.0343709000
_diffrn_orient_matrix_UB_23      0.0344798000
_diffrn_orient_matrix_UB_31      0.0602133000
_diffrn_orient_matrix_UB_32      0.0023693000
_diffrn_orient_matrix_UB_33      0.0065787000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3559
_reflns_number_total             8178
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         8178
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.1519
_refine_ls_R_factor_gt           0.0709
_refine_ls_restrained_S_all      0.958
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0514P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1871
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C38) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C3(H3), C4(H4)
3.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C27(H27A,H27B), C29(H29A,H29B), C31(H31A,H31B),
 C33(H33A,H33B), C35(H35A,H35B), C37(H37A,H37B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C15(H15), C17(H17),
 C19(H19), C22(H22), C24(H24), C26(H26)
3.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,H34B,
 H34C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.36288(12) 0.44319(10) 0.26772(7) 0.0486(3) Uani 1 1 d . . .
Si2 Si 0.38760(12) 0.25204(10) 0.42085(7) 0.0491(3) Uani 1 1 d . . .
O1 O 0.4050(2) 0.0403(2) 0.23939(15) 0.0434(7) Uani 1 1 d . . .
O2 O 0.4426(3) -0.0902(3) 0.34028(17) 0.0705(9) Uani 1 1 d . . .
O3 O 0.8982(4) -0.3452(4) 0.2655(3) 0.1261(18) Uani 1 1 d . . .
O4 O 1.0104(3) -0.3645(3) 0.1386(2) 0.0844(11) Uani 1 1 d . . .
O5 O 0.7792(4) -0.2272(3) -0.0703(2) 0.0894(12) Uani 1 1 d . . .
O6 O 0.5732(4) -0.1341(3) -0.03470(19) 0.0797(11) Uani 1 1 d . . .
O7 O -0.0150(3) 0.0517(2) 0.21507(19) 0.0636(9) Uani 1 1 d . . .
O8 O -0.0535(3) -0.0820(3) 0.1537(2) 0.0802(11) Uani 1 1 d . . .
O9 O -0.0942(4) 0.4403(3) 0.1113(3) 0.1287(19) Uani 1 1 d . . .
O10 O -0.2066(4) 0.4966(3) 0.0241(3) 0.1006(13) Uani 1 1 d . . .
O11 O -0.3263(4) 0.2232(3) -0.1009(2) 0.0962(13) Uani 1 1 d . . .
O12 O -0.2645(3) 0.0447(3) -0.0687(2) 0.0816(11) Uani 1 1 d . . .
N1 N 0.9090(4) -0.3276(4) 0.1927(3) 0.0709(12) Uani 1 1 d . . .
N2 N 0.6781(4) -0.1811(3) -0.0195(2) 0.0635(10) Uani 1 1 d . . .
N3 N -0.1496(4) 0.4230(4) 0.0642(3) 0.0769(13) Uani 1 1 d . . .
N4 N -0.2734(4) 0.1453(4) -0.0615(3) 0.0682(11) Uani 1 1 d . . .
C1 C 0.3530(3) 0.2986(3) 0.3175(2) 0.0379(9) Uani 1 1 d . . .
C2 C 0.3156(3) 0.2332(3) 0.2757(2) 0.0394(9) Uani 1 1 d . . .
H2 H 0.3017 0.2651 0.2257 0.047 Uiso 1 1 calc R . .
C3 C 0.2930(4) 0.1169(3) 0.2969(2) 0.0393(9) Uani 1 1 d . . .
H3 H 0.2926 0.0944 0.3541 0.047 Uiso 1 1 calc R . .
C4 C 0.1651(4) 0.1086(3) 0.2807(2) 0.0409(9) Uani 1 1 d . . .
H4 H 0.1678 0.1387 0.2244 0.049 Uiso 1 1 calc R . .
C5 C 0.1578(4) -0.0152(3) 0.2837(3) 0.0516(11) Uani 1 1 d . . .
H5A H 0.2284 -0.0549 0.2387 0.062 Uiso 1 1 calc R . .
H5B H 0.1736 -0.0521 0.3348 0.062 Uiso 1 1 calc R . .
C6 C 0.0278(4) -0.0281(4) 0.2781(3) 0.0618(13) Uani 1 1 d . . .
H6A H 0.0383 -0.1056 0.2643 0.074 Uiso 1 1 calc R . .
H6B H -0.0384 -0.0127 0.3308 0.074 Uiso 1 1 calc R . .
C7 C 0.0450(4) 0.1846(4) 0.3373(3) 0.0500(11) Uani 1 1 d . . .
C8 C -0.0120(5) 0.1493(5) 0.4164(3) 0.0695(14) Uani 1 1 d U . .
H8 H 0.0254 0.0773 0.4362 0.083 Uiso 1 1 calc R . .
C9 C -0.1254(6) 0.2204(6) 0.4675(4) 0.100(2) Uani 1 1 d U . .
H9 H -0.1634 0.1956 0.5206 0.120 Uiso 1 1 calc R . .
C10 C -0.1789(6) 0.3258(6) 0.4381(5) 0.101(2) Uani 1 1 d U . .
H10 H -0.2542 0.3726 0.4719 0.121 Uiso 1 1 calc R . .
C11 C -0.1258(6) 0.3644(5) 0.3615(4) 0.0940(19) Uani 1 1 d U . .
H11 H -0.1633 0.4372 0.3430 0.113 Uiso 1 1 calc R . .
C12 C -0.0133(5) 0.2930(4) 0.3102(3) 0.0669(13) Uani 1 1 d U . .
H12 H 0.0229 0.3189 0.2571 0.080 Uiso 1 1 calc R . .
C13 C 0.4694(4) -0.0580(4) 0.2694(3) 0.0487(10) Uani 1 1 d . . .
C14 C 0.5808(4) -0.1228(3) 0.2034(2) 0.0428(10) Uani 1 1 d . . .
C15 C 0.6884(4) -0.1942(3) 0.2272(2) 0.0478(10) Uani 1 1 d . . .
H15 H 0.6900 -0.1998 0.2818 0.057 Uiso 1 1 calc R . .
C16 C 0.7921(4) -0.2562(3) 0.1682(3) 0.0465(10) Uani 1 1 d . . .
C17 C 0.7924(4) -0.2524(3) 0.0869(3) 0.0527(11) Uani 1 1 d . . .
H17 H 0.8638 -0.2947 0.0476 0.063 Uiso 1 1 calc R . .
C18 C 0.6827(4) -0.1835(3) 0.0666(2) 0.0441(10) Uani 1 1 d . . .
C19 C 0.5782(4) -0.1166(3) 0.1221(2) 0.0435(10) Uani 1 1 d . . .
H19 H 0.5070 -0.0683 0.1056 0.052 Uiso 1 1 calc R . .
C20 C -0.0579(4) 0.0156(4) 0.1609(3) 0.0546(11) Uani 1 1 d . . .
C21 C -0.1086(4) 0.1108(4) 0.1060(3) 0.0497(10) Uani 1 1 d . . .
C22 C -0.1040(4) 0.2218(4) 0.1113(3) 0.0533(11) Uani 1 1 d . . .
H22 H -0.0666 0.2397 0.1489 0.064 Uiso 1 1 calc R . .
C23 C -0.1566(4) 0.3055(4) 0.0592(3) 0.0564(11) Uani 1 1 d . . .
C24 C -0.2124(4) 0.2841(4) 0.0023(3) 0.0545(11) Uani 1 1 d . . .
H24 H -0.2461 0.3415 -0.0324 0.065 Uiso 1 1 calc R . .
C25 C -0.2159(4) 0.1727(4) -0.0006(3) 0.0522(11) Uani 1 1 d . . .
C26 C -0.1651(4) 0.0856(4) 0.0498(2) 0.0519(11) Uani 1 1 d . . .
H26 H -0.1689 0.0114 0.0461 0.062 Uiso 1 1 calc R . .
C27 C 0.5345(5) 0.4600(4) 0.2533(3) 0.0797(15) Uani 1 1 d U . .
H27A H 0.5520 0.4500 0.3067 0.096 Uiso 1 1 calc R . .
H27B H 0.5981 0.3991 0.2193 0.096 Uiso 1 1 calc R . .
C28 C 0.5589(6) 0.5724(5) 0.2147(4) 0.128(2) Uani 1 1 d U . .
H28A H 0.5427 0.5835 0.1615 0.192 Uiso 1 1 calc R . .
H28B H 0.6491 0.5716 0.2087 0.192 Uiso 1 1 calc R . .
H28C H 0.5002 0.6334 0.2493 0.192 Uiso 1 1 calc R . .
C29 C 0.2266(5) 0.5531(4) 0.3333(3) 0.0837(16) Uani 1 1 d U . .
H29A H 0.1440 0.5338 0.3398 0.100 Uiso 1 1 calc R . .
H29B H 0.2409 0.5457 0.3875 0.100 Uiso 1 1 calc R . .
C30 C 0.2078(7) 0.6737(5) 0.3065(4) 0.129(2) Uani 1 1 d U . .
H30A H 0.1973 0.6832 0.2519 0.194 Uiso 1 1 calc R . .
H30B H 0.2838 0.6981 0.3066 0.194 Uiso 1 1 calc R . .
H30C H 0.1300 0.7188 0.3435 0.194 Uiso 1 1 calc R . .
C31 C 0.3345(4) 0.4608(4) 0.1624(2) 0.0557(11) Uani 1 1 d . . .
H31A H 0.2539 0.4393 0.1667 0.067 Uiso 1 1 calc R . .
H31B H 0.3198 0.5410 0.1457 0.067 Uiso 1 1 calc R . .
C32 C 0.4457(5) 0.3924(4) 0.0945(3) 0.0788(15) Uani 1 1 d . . .
H32A H 0.4217 0.4074 0.0437 0.118 Uiso 1 1 calc R . .
H32B H 0.4596 0.3124 0.1091 0.118 Uiso 1 1 calc R . .
H32C H 0.5258 0.4143 0.0880 0.118 Uiso 1 1 calc R . .
C33 C 0.5259(5) 0.1209(4) 0.4110(3) 0.0752(15) Uani 1 1 d U . .
H33A H 0.5553 0.1101 0.4604 0.090 Uiso 1 1 calc R . .
H33B H 0.4921 0.0565 0.4086 0.090 Uiso 1 1 calc R . .
C34 C 0.6458(5) 0.1185(5) 0.3369(4) 0.109(2) Uani 1 1 d U . .
H34A H 0.6201 0.1223 0.2872 0.163 Uiso 1 1 calc R . .
H34B H 0.7132 0.0490 0.3392 0.163 Uiso 1 1 calc R . .
H34C H 0.6797 0.1825 0.3377 0.163 Uiso 1 1 calc R . .
C35 C 0.4363(5) 0.3639(4) 0.4607(3) 0.0643(13) Uani 1 1 d U . .
H35A H 0.5231 0.3686 0.4262 0.077 Uiso 1 1 calc R . .
H35B H 0.3740 0.4369 0.4556 0.077 Uiso 1 1 calc R . .
C36 C 0.4413(5) 0.3445(4) 0.5505(3) 0.0867(17) Uani 1 1 d U . .
H36A H 0.5004 0.2713 0.5570 0.130 Uiso 1 1 calc R . .
H36B H 0.3541 0.3469 0.5859 0.130 Uiso 1 1 calc R . .
H36C H 0.4727 0.4032 0.5648 0.130 Uiso 1 1 calc R . .
C37 C 0.2371(6) 0.2220(6) 0.5008(3) 0.0959(19) Uani 1 1 d U . .
H37A H 0.2108 0.1629 0.4817 0.115 Uiso 1 1 calc R . .
H37B H 0.2602 0.1941 0.5517 0.115 Uiso 1 1 calc R . .
C38 C 0.1247(7) 0.3252(8) 0.5170(5) 0.178(4) Uani 1 1 d U . .
H38A H 0.0983 0.3504 0.4675 0.267 Uiso 1 1 calc R . .
H38B H 0.1512 0.3845 0.5346 0.267 Uiso 1 1 calc R . .
H38C H 0.0516 0.3079 0.5593 0.267 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C1 1.886(4) . ?
Si1 C27 1.888(5) . ?
Si1 C29 1.870(5) . ?
Si1 C31 1.887(4) . ?
Si2 C1 1.898(4) . ?
Si2 C33 1.851(4) . ?
Si2 C35 1.860(4) . ?
Si2 C37 1.895(6) . ?
O1 C3 1.479(4) . ?
O1 C13 1.339(4) . ?
O2 C13 1.200(5) . ?
O3 N1 1.209(5) . ?
O4 N1 1.220(5) . ?
O5 N2 1.217(4) . ?
O6 N2 1.218(4) . ?
O7 C6 1.455(5) . ?
O7 C20 1.317(4) . ?
O8 C20 1.199(5) . ?
O9 N3 1.207(4) . ?
O10 N3 1.206(4) . ?
O11 N4 1.209(4) . ?
O12 N4 1.223(5) . ?
N1 C16 1.474(5) . ?
N2 C18 1.477(5) . ?
N3 C23 1.473(5) . ?
N4 C25 1.473(5) . ?
C1 C2 1.343(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.496(5) . ?
C3 H3 0.9800 . ?
C3 C4 1.537(5) . ?
C4 H4 0.9800 . ?
C4 C5 1.533(5) . ?
C4 C7 1.511(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.506(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.381(6) . ?
C7 C12 1.388(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.405(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.360(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.350(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.402(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.490(5) . ?
C14 C15 1.389(5) . ?
C14 C19 1.386(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.372(5) . ?
C16 C17 1.379(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.370(5) . ?
C18 C19 1.370(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.491(6) . ?
C21 C22 1.386(5) . ?
C21 C26 1.386(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.387(6) . ?
C23 C24 1.372(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(6) . ?
C25 C26 1.384(5) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.511(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.467(7) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.525(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.521(7) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.534(5) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.477(8) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Si1 C27 109.20(19) . . ?
C1 Si1 C31 112.20(17) . . ?
C27 Si1 C31 106.8(2) . . ?
C29 Si1 C1 107.7(2) . . ?
C29 Si1 C27 114.3(2) . . ?
C29 Si1 C31 106.78(19) . . ?
C1 Si2 C37 111.7(2) . . ?
C33 Si2 C1 110.48(18) . . ?
C33 Si2 C35 107.4(2) . . ?
C33 Si2 C37 108.2(3) . . ?
C35 Si2 C1 111.07(18) . . ?
C35 Si2 C37 107.8(2) . . ?
C13 O1 C3 118.6(3) . . ?
C20 O7 C6 119.2(3) . . ?
O3 N1 O4 124.2(4) . . ?
O3 N1 C16 117.6(4) . . ?
O4 N1 C16 118.3(4) . . ?
O5 N2 O6 124.4(4) . . ?
O5 N2 C18 117.7(4) . . ?
O6 N2 C18 117.8(4) . . ?
O9 N3 C23 118.2(4) . . ?
O10 N3 O9 124.4(4) . . ?
O10 N3 C23 117.3(4) . . ?
O11 N4 O12 124.3(4) . . ?
O11 N4 C25 118.1(4) . . ?
O12 N4 C25 117.6(4) . . ?
Si1 C1 Si2 122.09(18) . . ?
C2 C1 Si1 115.1(3) . . ?
C2 C1 Si2 122.8(3) . . ?
C1 C2 H2 114.9 . . ?
C1 C2 C3 130.2(3) . . ?
C3 C2 H2 114.9 . . ?
O1 C3 C2 105.0(3) . . ?
O1 C3 H3 110.8 . . ?
O1 C3 C4 107.0(3) . . ?
C2 C3 H3 110.8 . . ?
C2 C3 C4 112.3(3) . . ?
C4 C3 H3 110.8 . . ?
C3 C4 H4 106.8 . . ?
C5 C4 C3 112.1(3) . . ?
C5 C4 H4 106.8 . . ?
C7 C4 C3 110.6(3) . . ?
C7 C4 H4 106.8 . . ?
C7 C4 C5 113.3(4) . . ?
C4 C5 H5A 108.6 . . ?
C4 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 C4 114.5(3) . . ?
C6 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
O7 C6 C5 109.2(4) . . ?
O7 C6 H6A 109.8 . . ?
O7 C6 H6B 109.8 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
C8 C7 C4 121.9(4) . . ?
C8 C7 C12 117.6(4) . . ?
C12 C7 C4 120.4(4) . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.1(5) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.0(6) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 121.9(6) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.0(6) . . ?
C12 C11 H11 120.5 . . ?
C7 C12 C11 121.3(5) . . ?
C7 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
O1 C13 C14 111.3(3) . . ?
O2 C13 O1 124.9(4) . . ?
O2 C13 C14 123.8(4) . . ?
C15 C14 C13 116.9(3) . . ?
C19 C14 C13 122.7(3) . . ?
C19 C14 C15 120.3(4) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.5(3) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 N1 118.5(4) . . ?
C15 C16 C17 122.7(3) . . ?
C17 C16 N1 118.8(4) . . ?
C16 C17 H17 121.6 . . ?
C18 C17 C16 116.9(4) . . ?
C18 C17 H17 121.6 . . ?
C17 C18 N2 118.0(4) . . ?
C17 C18 C19 123.1(3) . . ?
C19 C18 N2 118.9(3) . . ?
C14 C19 H19 120.8 . . ?
C18 C19 C14 118.5(3) . . ?
C18 C19 H19 120.8 . . ?
O7 C20 C21 111.7(4) . . ?
O8 C20 O7 125.1(4) . . ?
O8 C20 C21 123.1(4) . . ?
C22 C21 C20 122.4(4) . . ?
C22 C21 C26 120.1(4) . . ?
C26 C21 C20 117.5(4) . . ?
C21 C22 H22 120.8 . . ?
C21 C22 C23 118.5(4) . . ?
C23 C22 H22 120.8 . . ?
C22 C23 N3 118.2(4) . . ?
C24 C23 N3 118.5(4) . . ?
C24 C23 C22 123.3(4) . . ?
C23 C24 H24 121.8 . . ?
C23 C24 C25 116.4(4) . . ?
C25 C24 H24 121.8 . . ?
C24 C25 N4 118.4(4) . . ?
C24 C25 C26 122.8(4) . . ?
C26 C25 N4 118.8(4) . . ?
C21 C26 H26 120.6 . . ?
C25 C26 C21 118.9(4) . . ?
C25 C26 H26 120.6 . . ?
Si1 C27 H27A 108.3 . . ?
Si1 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C28 C27 Si1 116.0(4) . . ?
C28 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C29 H29A 107.6 . . ?
Si1 C29 H29B 107.6 . . ?
H29A C29 H29B 107.0 . . ?
C30 C29 Si1 119.0(5) . . ?
C30 C29 H29A 107.6 . . ?
C30 C29 H29B 107.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 108.3 . . ?
Si1 C31 H31B 108.3 . . ?
H31A C31 H31B 107.4 . . ?
C32 C31 Si1 116.1(3) . . ?
C32 C31 H31A 108.3 . . ?
C32 C31 H31B 108.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33A 108.3 . . ?
Si2 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
C34 C33 Si2 116.1(4) . . ?
C34 C33 H33A 108.3 . . ?
C34 C33 H33B 108.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si2 C35 H35A 108.5 . . ?
Si2 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 Si2 115.0(3) . . ?
C36 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si2 C37 H37A 109.3 . . ?
Si2 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 Si2 111.6(5) . . ?
C38 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 C1 C2 C3 -177.9(3) . . . . ?
Si2 C1 C2 C3 0.1(6) . . . . ?
O1 C3 C4 C5 52.4(4) . . . . ?
O1 C3 C4 C7 179.9(3) . . . . ?
O1 C13 C14 C15 151.6(3) . . . . ?
O1 C13 C14 C19 -30.5(5) . . . . ?
O2 C13 C14 C15 -27.7(6) . . . . ?
O2 C13 C14 C19 150.2(4) . . . . ?
O3 N1 C16 C15 13.7(7) . . . . ?
O3 N1 C16 C17 -167.7(5) . . . . ?
O4 N1 C16 C15 -165.8(4) . . . . ?
O4 N1 C16 C17 12.8(6) . . . . ?
O5 N2 C18 C17 -10.5(6) . . . . ?
O5 N2 C18 C19 169.2(4) . . . . ?
O6 N2 C18 C17 168.9(4) . . . . ?
O6 N2 C18 C19 -11.4(6) . . . . ?
O7 C20 C21 C22 2.5(6) . . . . ?
O7 C20 C21 C26 -175.7(4) . . . . ?
O8 C20 C21 C22 -175.2(4) . . . . ?
O8 C20 C21 C26 6.6(7) . . . . ?
O9 N3 C23 C22 2.7(7) . . . . ?
O9 N3 C23 C24 -176.2(5) . . . . ?
O10 N3 C23 C22 -173.2(5) . . . . ?
O10 N3 C23 C24 7.9(7) . . . . ?
O11 N4 C25 C24 -6.8(6) . . . . ?
O11 N4 C25 C26 174.6(4) . . . . ?
O12 N4 C25 C24 173.2(4) . . . . ?
O12 N4 C25 C26 -5.4(6) . . . . ?
N1 C16 C17 C18 -178.9(4) . . . . ?
N2 C18 C19 C14 177.5(3) . . . . ?
N3 C23 C24 C25 179.5(4) . . . . ?
N4 C25 C26 C21 178.7(4) . . . . ?
C1 Si1 C27 C28 -179.4(4) . . . . ?
C1 Si1 C29 C30 -177.3(4) . . . . ?
C1 Si1 C31 C32 -71.4(4) . . . . ?
C1 Si2 C33 C34 44.2(4) . . . . ?
C1 Si2 C35 C36 169.2(3) . . . . ?
C1 Si2 C37 C38 -62.4(5) . . . . ?
C1 C2 C3 O1 -108.8(4) . . . . ?
C1 C2 C3 C4 135.3(4) . . . . ?
C2 C3 C4 C5 167.2(3) . . . . ?
C2 C3 C4 C7 -65.3(4) . . . . ?
C3 O1 C13 O2 0.7(6) . . . . ?
C3 O1 C13 C14 -178.6(3) . . . . ?
C3 C4 C5 C6 173.2(3) . . . . ?
C3 C4 C7 C8 -84.1(5) . . . . ?
C3 C4 C7 C12 96.8(4) . . . . ?
C4 C5 C6 O7 42.9(5) . . . . ?
C4 C7 C8 C9 -178.6(4) . . . . ?
C4 C7 C12 C11 179.3(4) . . . . ?
C5 C4 C7 C8 42.7(5) . . . . ?
C5 C4 C7 C12 -136.3(4) . . . . ?
C6 O7 C20 O8 -7.5(7) . . . . ?
C6 O7 C20 C21 174.9(4) . . . . ?
C7 C4 C5 C6 47.2(5) . . . . ?
C7 C8 C9 C10 -0.4(8) . . . . ?
C8 C7 C12 C11 0.2(6) . . . . ?
C8 C9 C10 C11 -0.3(9) . . . . ?
C9 C10 C11 C12 0.9(9) . . . . ?
C10 C11 C12 C7 -0.9(8) . . . . ?
C12 C7 C8 C9 0.4(6) . . . . ?
C13 O1 C3 C2 133.7(3) . . . . ?
C13 O1 C3 C4 -106.7(3) . . . . ?
C13 C14 C15 C16 179.2(4) . . . . ?
C13 C14 C19 C18 -177.0(4) . . . . ?
C14 C15 C16 N1 177.0(4) . . . . ?
C14 C15 C16 C17 -1.5(6) . . . . ?
C15 C14 C19 C18 0.8(6) . . . . ?
C15 C16 C17 C18 -0.4(6) . . . . ?
C16 C17 C18 N2 -177.7(4) . . . . ?
C16 C17 C18 C19 2.7(6) . . . . ?
C17 C18 C19 C14 -2.9(6) . . . . ?
C19 C14 C15 C16 1.3(6) . . . . ?
C20 O7 C6 C5 133.8(4) . . . . ?
C20 C21 C22 C23 -178.4(4) . . . . ?
C20 C21 C26 C25 178.5(4) . . . . ?
C21 C22 C23 N3 -179.1(4) . . . . ?
C21 C22 C23 C24 -0.3(7) . . . . ?
C22 C21 C26 C25 0.3(6) . . . . ?
C22 C23 C24 C25 0.8(7) . . . . ?
C23 C24 C25 N4 -179.2(4) . . . . ?
C23 C24 C25 C26 -0.7(7) . . . . ?
C24 C25 C26 C21 0.2(7) . . . . ?
C26 C21 C22 C23 -0.2(6) . . . . ?
C27 Si1 C1 Si2 58.0(3) . . . . ?
C27 Si1 C1 C2 -124.1(3) . . . . ?
C27 Si1 C29 C30 61.2(5) . . . . ?
C27 Si1 C31 C32 48.2(4) . . . . ?
C29 Si1 C1 Si2 -66.6(3) . . . . ?
C29 Si1 C1 C2 111.3(3) . . . . ?
C29 Si1 C27 C28 -58.8(5) . . . . ?
C29 Si1 C31 C32 170.8(4) . . . . ?
C31 Si1 C1 Si2 176.2(2) . . . . ?
C31 Si1 C1 C2 -5.9(3) . . . . ?
C31 Si1 C27 C28 59.1(5) . . . . ?
C31 Si1 C29 C30 -56.6(5) . . . . ?
C33 Si2 C1 Si1 -121.1(3) . . . . ?
C33 Si2 C1 C2 61.1(4) . . . . ?
C33 Si2 C35 C36 -69.9(4) . . . . ?
C33 Si2 C37 C38 175.8(4) . . . . ?
C35 Si2 C1 Si1 -2.0(3) . . . . ?
C35 Si2 C1 C2 -179.8(3) . . . . ?
C35 Si2 C33 C34 -77.1(4) . . . . ?
C35 Si2 C37 C38 59.9(5) . . . . ?
C37 Si2 C1 Si1 118.4(3) . . . . ?
C37 Si2 C1 C2 -59.4(4) . . . . ?
C37 Si2 C33 C34 166.8(4) . . . . ?
C37 Si2 C35 C36 46.4(4) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 974929'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_songzhl0913_2
_audit_creation_date             2013-09-15
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C35 H48 N4 O12 Si2'
_chemical_formula_sum            'C35 H48 N4 O12 Si2'
_chemical_formula_weight         772.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2957(8)
_cell_length_b                   9.7941(10)
_cell_length_c                   27.385(3)
_cell_angle_alpha                81.100(8)
_cell_angle_beta                 84.633(8)
_cell_angle_gamma                87.844(8)
_cell_volume                     2188.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3218
_cell_measurement_temperature    294.04(10)
_cell_measurement_theta_max      24.5360
_cell_measurement_theta_min      3.4110
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             820
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            16639
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         3.01
_diffrn_ambient_temperature      294.04(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.9982
_diffrn_measured_fraction_theta_max 0.8844
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -9.00   22.50   1.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.3700  -99.0000 -120.0000 21

#__ type_ start__ end____ width___ exp.time_
  2 omega -102.00  -55.50   1.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.3700  178.0000    0.0000 31

#__ type_ start__ end____ width___ exp.time_
  3 omega   12.00   49.50   1.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.3700   57.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega  -45.00   46.50   1.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512  -57.0000 -180.0000 61

#__ type_ start__ end____ width___ exp.time_
  5 omega   -3.00   93.00   1.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512   57.0000  -30.0000 64

#__ type_ start__ end____ width___ exp.time_
  6 omega    5.00   32.00   1.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512   57.0000 -150.0000 18

#__ type_ start__ end____ width___ exp.time_
  7 omega   -1.00   92.00   1.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512   57.0000   60.0000 62
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0253302000
_diffrn_orient_matrix_UB_12      0.0653364000
_diffrn_orient_matrix_UB_13      0.0041223000
_diffrn_orient_matrix_UB_21      -0.0123638000
_diffrn_orient_matrix_UB_22      0.0280147000
_diffrn_orient_matrix_UB_23      -0.0248845000
_diffrn_orient_matrix_UB_31      -0.0811630000
_diffrn_orient_matrix_UB_32      0.0179411000
_diffrn_orient_matrix_UB_33      0.0075280000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4863
_reflns_number_total             8603
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         8603
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0748
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1285P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2098
_refine_ls_wR_factor_ref         0.2439
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C10(H10), C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C24(H24A,H24B),
 C26(H26A,H26B), C28(H28A,H28B), C30(H30A,H30B), C32(H32A,H32B), C34(H34A,H34B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C17(H17), C19(H19), C21(H21), C22(H22)
2.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C31(H31A,H31B,
 H31C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.95635(12) 0.54862(10) 0.37286(3) 0.0567(3) Uani 1 1 d . . . . .
Si2 Si 0.78727(14) 0.81680(11) 0.41778(4) 0.0696(3) Uani 1 1 d . . . . .
O1 O 1.0589(6) 0.8992(4) -0.12632(11) 0.1113(12) Uani 1 1 d . . . . .
O2 O 1.2594(5) 0.7593(5) -0.14193(12) 0.1358(16) Uani 1 1 d . . . . .
O3 O 1.3966(4) 0.3845(4) -0.01716(16) 0.1190(13) Uani 1 1 d . . . . .
O4 O 1.3017(6) 0.3842(5) 0.05830(17) 0.1440(18) Uani 1 1 d . . . . .
O5 O 1.0527(4) 1.3832(3) 0.15492(13) 0.0936(10) Uani 1 1 d . . . . .
O6 O 1.2460(4) 1.5165(3) 0.15777(14) 0.1046(12) Uani 1 1 d . . . . .
O7 O 1.7195(3) 1.3478(3) 0.23792(11) 0.0814(8) Uani 1 1 d . . . . .
O8 O 1.7433(3) 1.1340(3) 0.26724(12) 0.0862(9) Uani 1 1 d . . . . .
O9 O 0.8274(4) 0.8932(3) 0.04604(10) 0.0871(9) Uani 1 1 d . . . . .
O10 O 0.8959(3) 0.7138(2) 0.10083(8) 0.0629(6) Uani 1 1 d . . . . .
O11 O 1.2688(3) 0.8347(3) 0.28577(11) 0.0767(8) Uani 1 1 d . . . . .
O12 O 1.0496(2) 0.9243(2) 0.24932(8) 0.0517(5) Uani 1 1 d . . . . .
N1 N 1.1516(5) 0.8044(5) -0.11400(12) 0.0917(12) Uani 1 1 d . . . . .
N2 N 1.3120(4) 0.4317(4) 0.01519(19) 0.0915(11) Uani 1 1 d . . . . .
N3 N 1.1834(4) 1.4055(3) 0.16773(12) 0.0662(8) Uani 1 1 d . . . . .
N4 N 1.6688(3) 1.2321(3) 0.24778(10) 0.0589(7) Uani 1 1 d . . . . .
C1 C 1.0301(4) 0.7920(4) -0.02853(12) 0.0587(9) Uani 1 1 d . . . . .
H1 H 0.9689 0.8712 -0.0385 0.070 Uiso 1 1 calc R U . . .
C2 C 1.1382(5) 0.7346(4) -0.06194(12) 0.0657(10) Uani 1 1 d . . . . .
C3 C 1.2311(4) 0.6195(5) -0.04921(14) 0.0679(10) Uani 1 1 d . . . . .
H3 H 1.3031 0.5840 -0.0725 0.081 Uiso 1 1 calc R U . . .
C4 C 1.2140(4) 0.5585(4) -0.00098(14) 0.0613(9) Uani 1 1 d . . . . .
C5 C 1.1101(4) 0.6087(4) 0.03450(12) 0.0564(8) Uani 1 1 d . . . . .
H5 H 1.1024 0.5649 0.0673 0.068 Uiso 1 1 calc R U . . .
C6 C 1.0168(4) 0.7267(3) 0.02027(11) 0.0507(8) Uani 1 1 d . . . . .
C7 C 0.9028(4) 0.7887(4) 0.05686(11) 0.0543(8) Uani 1 1 d . . . . .
C8 C 0.8011(4) 0.7624(4) 0.14303(11) 0.0573(8) Uani 1 1 d . . . . .
H8 H 0.7562 0.8553 0.1328 0.069 Uiso 1 1 calc R U . . .
C9 C 0.9164(4) 0.7660(4) 0.18203(11) 0.0548(8) Uani 1 1 d . . . . .
H9A H 0.9981 0.8342 0.1697 0.066 Uiso 1 1 calc R U . . .
H9B H 0.9709 0.6765 0.1886 0.066 Uiso 1 1 calc R U . . .
C10 C 0.8294(4) 0.8016(3) 0.23032(11) 0.0481(7) Uani 1 1 d . . . . .
H10 H 0.7826 0.8952 0.2235 0.058 Uiso 1 1 calc R U . . .
C11 C 0.6928(4) 0.7029(4) 0.24805(12) 0.0585(8) Uani 1 1 d . . . . .
H11A H 0.6336 0.7302 0.2774 0.070 Uiso 1 1 calc R U . . .
H11B H 0.7374 0.6104 0.2571 0.070 Uiso 1 1 calc R U . . .
C12 C 0.5774(4) 0.7017(5) 0.20815(14) 0.0701(10) Uani 1 1 d . . . . .
H12A H 0.5262 0.7924 0.2010 0.084 Uiso 1 1 calc R U . . .
H12B H 0.4932 0.6357 0.2202 0.084 Uiso 1 1 calc R U . . .
C13 C 0.6664(5) 0.6632(4) 0.16045(14) 0.0687(10) Uani 1 1 d . . . . .
H13A H 0.7103 0.5696 0.1667 0.082 Uiso 1 1 calc R U . . .
H13B H 0.5915 0.6675 0.1351 0.082 Uiso 1 1 calc R U . . .
C14 C 0.9526(4) 0.8013(3) 0.26845(11) 0.0466(7) Uani 1 1 d . . . . .
H14 H 1.0211 0.7172 0.2701 0.056 Uiso 1 1 calc R U . . .
C15 C 1.2005(4) 0.9270(3) 0.26154(11) 0.0515(8) Uani 1 1 d . . . . .
C16 C 1.2746(4) 1.0639(3) 0.24200(11) 0.0490(8) Uani 1 1 d . . . . .
C17 C 1.1908(4) 1.1704(3) 0.21412(11) 0.0509(8) Uani 1 1 d . . . . .
H17 H 1.0853 1.1590 0.2069 0.061 Uiso 1 1 calc R U . . .
C18 C 1.2688(4) 1.2928(3) 0.19768(12) 0.0517(8) Uani 1 1 d . . . . .
C19 C 1.4238(4) 1.3158(3) 0.20772(12) 0.0521(8) Uani 1 1 d . . . . .
H19 H 1.4736 1.3996 0.1962 0.063 Uiso 1 1 calc R U . . .
C20 C 1.5015(4) 1.2095(3) 0.23552(11) 0.0478(7) Uani 1 1 d . . . . .
C21 C 1.4319(4) 1.0838(3) 0.25236(12) 0.0517(8) Uani 1 1 d . . . . .
H21 H 1.4894 1.0131 0.2704 0.062 Uiso 1 1 calc R U . . .
C22 C 0.8801(4) 0.8207(3) 0.31950(10) 0.0497(7) Uani 1 1 d . . . . .
H22 H 0.8295 0.9062 0.3216 0.060 Uiso 1 1 calc R U . . .
C23 C 0.8774(4) 0.7329(3) 0.36263(11) 0.0499(7) Uani 1 1 d . . . . .
C24 C 1.0775(5) 0.4849(4) 0.31900(14) 0.0760(12) Uani 1 1 d . . . . .
H24A H 1.0088 0.4858 0.2922 0.091 Uiso 1 1 calc R U . . .
H24B H 1.1656 0.5473 0.3072 0.091 Uiso 1 1 calc R U . . .
C25 C 1.1470(8) 0.3390(5) 0.33277(19) 0.122(2) Uani 1 1 d . . . . .
H25A H 1.2325 0.3213 0.3082 0.184 Uiso 1 1 calc R U . . .
H25B H 1.0632 0.2732 0.3341 0.184 Uiso 1 1 calc R U . . .
H25C H 1.1892 0.3307 0.3646 0.184 Uiso 1 1 calc R U . . .
C26 C 0.7853(6) 0.4257(5) 0.39364(17) 0.0846(12) Uani 1 1 d . . . . .
H26A H 0.8322 0.3338 0.4020 0.102 Uiso 1 1 calc R U . . .
H26B H 0.7305 0.4510 0.4239 0.102 Uiso 1 1 calc R U . . .
C27 C 0.6626(7) 0.4175(7) 0.3592(2) 0.128(2) Uani 1 1 d . . . . .
H27A H 0.7127 0.3860 0.3298 0.192 Uiso 1 1 calc R U . . .
H27B H 0.6136 0.5073 0.3505 0.192 Uiso 1 1 calc R U . . .
H27C H 0.5812 0.3539 0.3747 0.192 Uiso 1 1 calc R U . . .
C28 C 1.0870(5) 0.5306(4) 0.42549(15) 0.0772(11) Uani 1 1 d . . . . .
H28A H 1.0272 0.5668 0.4531 0.093 Uiso 1 1 calc R U . . .
H28B H 1.1083 0.4330 0.4361 0.093 Uiso 1 1 calc R U . . .
C29 C 1.2480(6) 0.6029(7) 0.4142(2) 0.1163(19) Uani 1 1 d . . . . .
H29A H 1.3086 0.5683 0.3869 0.174 Uiso 1 1 calc R U . . .
H29B H 1.3082 0.5856 0.4429 0.174 Uiso 1 1 calc R U . . .
H29C H 1.2288 0.7006 0.4056 0.174 Uiso 1 1 calc R U . . .
C30 C 0.6742(5) 0.6919(5) 0.46690(14) 0.0843(13) Uani 1 1 d . . . . .
H30A H 0.5906 0.6502 0.4520 0.101 Uiso 1 1 calc R U . . .
H30B H 0.7485 0.6187 0.4793 0.101 Uiso 1 1 calc R U . . .
C31 C 0.5959(8) 0.7586(7) 0.51054(19) 0.132(2) Uani 1 1 d . . . . .
H31A H 0.5078 0.8187 0.4998 0.199 Uiso 1 1 calc R U . . .
H31B H 0.6749 0.8110 0.5226 0.199 Uiso 1 1 calc R U . . .
H31C H 0.5557 0.6877 0.5366 0.199 Uiso 1 1 calc R U . . .
C32 C 0.9625(7) 0.8835(6) 0.4479(2) 0.1131(18) Uani 1 1 d . . . . .
H32A H 0.9192 0.9202 0.4775 0.136 Uiso 1 1 calc R U . . .
H32B H 1.0351 0.8065 0.4580 0.136 Uiso 1 1 calc R U . . .
C33 C 1.0565(8) 0.9929(7) 0.4143(3) 0.142(2) Uani 1 1 d . . . . .
H33A H 1.0901 0.9608 0.3835 0.213 Uiso 1 1 calc R U . . .
H33B H 1.1502 1.0135 0.4297 0.213 Uiso 1 1 calc R U . . .
H33C H 0.9897 1.0749 0.4082 0.213 Uiso 1 1 calc R U . . .
C34 C 0.6639(7) 0.9737(6) 0.4003(2) 0.1120(18) Uani 1 1 d . . . . .
H34A H 0.6419 1.0217 0.4287 0.134 Uiso 1 1 calc R U . . .
H34B H 0.7240 1.0350 0.3742 0.134 Uiso 1 1 calc R U . . .
C35 C 0.5110(8) 0.9405(8) 0.3829(2) 0.145(3) Uani 1 1 d . . . . .
H35A H 0.5324 0.8895 0.3557 0.218 Uiso 1 1 calc R U . . .
H35B H 0.4523 1.0245 0.3722 0.218 Uiso 1 1 calc R U . . .
H35C H 0.4476 0.8858 0.4095 0.218 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C23 1.886(3) . ?
Si1 C24 1.880(4) . ?
Si1 C26 1.885(4) . ?
Si1 C28 1.866(4) . ?
Si2 C23 1.908(3) . ?
Si2 C30 1.878(4) . ?
Si2 C32 1.919(6) . ?
Si2 C34 1.840(5) . ?
O1 N1 1.211(5) . ?
O2 N1 1.235(5) . ?
O3 N2 1.216(5) . ?
O4 N2 1.197(5) . ?
O5 N3 1.208(4) . ?
O6 N3 1.204(4) . ?
O7 N4 1.205(4) . ?
O8 N4 1.203(3) . ?
O9 C7 1.191(4) . ?
O10 C7 1.307(4) . ?
O10 C8 1.467(4) . ?
O11 C15 1.193(3) . ?
O12 C14 1.474(3) . ?
O12 C15 1.328(4) . ?
N1 C2 1.479(5) . ?
N2 C4 1.490(5) . ?
N3 C18 1.470(4) . ?
N4 C20 1.491(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.388(5) . ?
C1 C6 1.386(4) . ?
C2 C3 1.360(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.360(5) . ?
C4 C5 1.374(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(5) . ?
C6 C7 1.495(5) . ?
C8 H8 0.9800 . ?
C8 C9 1.504(5) . ?
C8 C13 1.503(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.528(4) . ?
C10 H10 0.9800 . ?
C10 C11 1.513(5) . ?
C10 C14 1.527(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.520(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.531(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14 0.9800 . ?
C14 C22 1.506(4) . ?
C15 C16 1.497(4) . ?
C16 C17 1.398(4) . ?
C16 C21 1.388(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(4) . ?
C18 C19 1.374(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.369(4) . ?
C20 C21 1.375(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.348(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.526(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.463(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.519(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.530(7) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.492(7) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.460(8) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 Si1 C23 116.98(14) . . ?
C24 Si1 C26 107.4(2) . . ?
C26 Si1 C23 110.70(18) . . ?
C28 Si1 C23 107.55(17) . . ?
C28 Si1 C24 107.8(2) . . ?
C28 Si1 C26 105.9(2) . . ?
C23 Si2 C32 107.92(19) . . ?
C30 Si2 C23 112.88(19) . . ?
C30 Si2 C32 107.0(2) . . ?
C34 Si2 C23 113.8(2) . . ?
C34 Si2 C30 111.2(2) . . ?
C34 Si2 C32 103.4(3) . . ?
C7 O10 C8 120.4(3) . . ?
C15 O12 C14 118.9(2) . . ?
O1 N1 O2 124.9(4) . . ?
O1 N1 C2 119.2(4) . . ?
O2 N1 C2 115.9(5) . . ?
O3 N2 C4 116.4(4) . . ?
O4 N2 O3 125.1(4) . . ?
O4 N2 C4 118.5(4) . . ?
O5 N3 C18 118.6(3) . . ?
O6 N3 O5 123.1(3) . . ?
O6 N3 C18 118.3(3) . . ?
O7 N4 C20 117.7(3) . . ?
O8 N4 O7 124.6(3) . . ?
O8 N4 C20 117.8(3) . . ?
C2 C1 H1 121.3 . . ?
C6 C1 H1 121.3 . . ?
C6 C1 C2 117.4(3) . . ?
C1 C2 N1 117.2(4) . . ?
C3 C2 N1 119.2(4) . . ?
C3 C2 C1 123.6(3) . . ?
C2 C3 H3 121.5 . . ?
C4 C3 C2 117.1(3) . . ?
C4 C3 H3 121.5 . . ?
C3 C4 N2 119.6(4) . . ?
C3 C4 C5 123.1(4) . . ?
C5 C4 N2 117.3(3) . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.4(3) . . ?
C6 C5 H5 120.8 . . ?
C1 C6 C5 120.4(3) . . ?
C1 C6 C7 118.0(3) . . ?
C5 C6 C7 121.6(3) . . ?
O9 C7 O10 125.4(3) . . ?
O9 C7 C6 122.8(3) . . ?
O10 C7 C6 111.9(3) . . ?
O10 C8 H8 110.0 . . ?
O10 C8 C9 106.5(3) . . ?
O10 C8 C13 108.0(3) . . ?
C9 C8 H8 110.0 . . ?
C13 C8 H8 110.0 . . ?
C13 C8 C9 112.3(3) . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C8 C9 C10 111.9(3) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C9 C10 H10 108.2 . . ?
C11 C10 C9 110.0(3) . . ?
C11 C10 H10 108.2 . . ?
C11 C10 C14 113.1(2) . . ?
C14 C10 C9 109.2(2) . . ?
C14 C10 H10 108.2 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C10 C11 C12 111.3(3) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C11 C12 C13 111.3(3) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C8 C13 C12 109.2(3) . . ?
C8 C13 H13A 109.8 . . ?
C8 C13 H13B 109.8 . . ?
C12 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
H13A C13 H13B 108.3 . . ?
O12 C14 C10 103.9(2) . . ?
O12 C14 H14 110.5 . . ?
O12 C14 C22 106.4(2) . . ?
C10 C14 H14 110.5 . . ?
C22 C14 C10 114.6(2) . . ?
C22 C14 H14 110.5 . . ?
O11 C15 O12 125.4(3) . . ?
O11 C15 C16 123.6(3) . . ?
O12 C15 C16 111.0(3) . . ?
C17 C16 C15 122.2(3) . . ?
C21 C16 C15 118.0(3) . . ?
C21 C16 C17 119.8(3) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 C16 118.1(3) . . ?
C18 C17 H17 120.9 . . ?
C17 C18 N3 119.0(3) . . ?
C19 C18 N3 117.7(3) . . ?
C19 C18 C17 123.3(3) . . ?
C18 C19 H19 121.6 . . ?
C20 C19 C18 116.8(3) . . ?
C20 C19 H19 121.6 . . ?
C19 C20 N4 118.1(3) . . ?
C19 C20 C21 122.9(3) . . ?
C21 C20 N4 119.0(3) . . ?
C16 C21 H21 120.5 . . ?
C20 C21 C16 119.0(3) . . ?
C20 C21 H21 120.5 . . ?
C14 C22 H22 115.1 . . ?
C23 C22 C14 129.8(3) . . ?
C23 C22 H22 115.1 . . ?
Si1 C23 Si2 119.86(15) . . ?
C22 C23 Si1 127.7(2) . . ?
C22 C23 Si2 112.4(2) . . ?
Si1 C24 H24A 109.1 . . ?
Si1 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 Si1 112.4(3) . . ?
C25 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 107.8 . . ?
Si1 C26 H26B 107.8 . . ?
H26A C26 H26B 107.1 . . ?
C27 C26 Si1 118.0(3) . . ?
C27 C26 H26A 107.8 . . ?
C27 C26 H26B 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 108.5 . . ?
Si1 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
C29 C28 Si1 115.3(3) . . ?
C29 C28 H28A 108.5 . . ?
C29 C28 H28B 108.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30 H30A 108.8 . . ?
Si2 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 Si2 113.6(4) . . ?
C31 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C32 H32A 108.9 . . ?
Si2 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 Si2 113.3(4) . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C34 H34A 109.4 . . ?
Si2 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 Si2 111.4(5) . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 N1 C2 C1 -6.8(6) . . . . ?
O1 N1 C2 C3 173.4(4) . . . . ?
O2 N1 C2 C1 173.3(4) . . . . ?
O2 N1 C2 C3 -6.5(6) . . . . ?
O3 N2 C4 C3 -4.3(6) . . . . ?
O3 N2 C4 C5 176.1(4) . . . . ?
O4 N2 C4 C3 175.9(5) . . . . ?
O4 N2 C4 C5 -3.7(6) . . . . ?
O5 N3 C18 C17 -6.2(5) . . . . ?
O5 N3 C18 C19 173.7(3) . . . . ?
O6 N3 C18 C17 172.7(3) . . . . ?
O6 N3 C18 C19 -7.5(5) . . . . ?
O7 N4 C20 C19 9.0(5) . . . . ?
O7 N4 C20 C21 -171.1(3) . . . . ?
O8 N4 C20 C19 -171.7(3) . . . . ?
O8 N4 C20 C21 8.2(5) . . . . ?
O10 C8 C9 C10 -174.4(2) . . . . ?
O10 C8 C13 C12 173.5(3) . . . . ?
O11 C15 C16 C17 -179.3(3) . . . . ?
O11 C15 C16 C21 0.6(5) . . . . ?
O12 C14 C22 C23 -131.0(3) . . . . ?
O12 C15 C16 C17 -0.9(4) . . . . ?
O12 C15 C16 C21 179.0(3) . . . . ?
N1 C2 C3 C4 -179.7(3) . . . . ?
N2 C4 C5 C6 -179.7(3) . . . . ?
N3 C18 C19 C20 -179.8(3) . . . . ?
N4 C20 C21 C16 178.4(3) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C1 C6 C7 O9 -2.2(5) . . . . ?
C1 C6 C7 O10 176.9(3) . . . . ?
C2 C1 C6 C5 0.4(5) . . . . ?
C2 C1 C6 C7 179.0(3) . . . . ?
C2 C3 C4 N2 179.8(3) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C4 C5 C6 C1 -0.5(5) . . . . ?
C4 C5 C6 C7 -179.1(3) . . . . ?
C5 C6 C7 O9 176.4(4) . . . . ?
C5 C6 C7 O10 -4.5(4) . . . . ?
C6 C1 C2 N1 179.8(3) . . . . ?
C6 C1 C2 C3 -0.4(5) . . . . ?
C7 O10 C8 C9 -122.9(3) . . . . ?
C7 O10 C8 C13 116.3(3) . . . . ?
C8 O10 C7 O9 -5.9(6) . . . . ?
C8 O10 C7 C6 175.0(3) . . . . ?
C8 C9 C10 C11 54.5(3) . . . . ?
C8 C9 C10 C14 179.1(3) . . . . ?
C9 C8 C13 C12 56.4(4) . . . . ?
C9 C10 C11 C12 -55.1(4) . . . . ?
C9 C10 C14 O12 70.2(3) . . . . ?
C9 C10 C14 C22 -174.1(3) . . . . ?
C10 C11 C12 C13 57.4(4) . . . . ?
C10 C14 C22 C23 114.8(4) . . . . ?
C11 C10 C14 O12 -167.0(2) . . . . ?
C11 C10 C14 C22 -51.3(4) . . . . ?
C11 C12 C13 C8 -56.7(4) . . . . ?
C13 C8 C9 C10 -56.4(4) . . . . ?
C14 O12 C15 O11 2.9(5) . . . . ?
C14 O12 C15 C16 -175.6(2) . . . . ?
C14 C10 C11 C12 -177.4(3) . . . . ?
C14 C22 C23 Si1 -3.6(5) . . . . ?
C14 C22 C23 Si2 174.3(3) . . . . ?
C15 O12 C14 C10 -154.2(3) . . . . ?
C15 O12 C14 C22 84.5(3) . . . . ?
C15 C16 C17 C18 -180.0(3) . . . . ?
C15 C16 C21 C20 -178.9(3) . . . . ?
C16 C17 C18 N3 179.2(3) . . . . ?
C16 C17 C18 C19 -0.7(5) . . . . ?
C17 C16 C21 C20 1.0(5) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
C18 C19 C20 N4 -179.0(3) . . . . ?
C18 C19 C20 C21 1.1(5) . . . . ?
C19 C20 C21 C16 -1.7(5) . . . . ?
C21 C16 C17 C18 0.1(5) . . . . ?
C23 Si1 C24 C25 175.1(4) . . . . ?
C23 Si1 C26 C27 64.0(5) . . . . ?
C23 Si1 C28 C29 -71.1(4) . . . . ?
C23 Si2 C30 C31 -177.9(3) . . . . ?
C23 Si2 C34 C35 71.4(4) . . . . ?
C24 Si1 C23 Si2 -168.9(2) . . . . ?
C24 Si1 C23 C22 8.8(4) . . . . ?
C24 Si1 C26 C27 -64.8(5) . . . . ?
C24 Si1 C28 C29 55.9(4) . . . . ?
C26 Si1 C23 Si2 67.7(2) . . . . ?
C26 Si1 C23 C22 -114.6(3) . . . . ?
C26 Si1 C24 C25 -59.8(4) . . . . ?
C26 Si1 C28 C29 170.5(4) . . . . ?
C28 Si1 C23 Si2 -47.5(2) . . . . ?
C28 Si1 C23 C22 130.2(3) . . . . ?
C28 Si1 C24 C25 53.9(4) . . . . ?
C28 Si1 C26 C27 -179.8(4) . . . . ?
C30 Si2 C34 C35 -57.4(5) . . . . ?
C32 Si2 C30 C31 63.6(4) . . . . ?
C32 Si2 C34 C35 -171.8(4) . . . . ?
C34 Si2 C30 C31 -48.6(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 1.000 0.000 226.8 17.7 ?
2 0.225 0.808 0.515 15.0 0.7 ?
3 0.775 0.192 0.485 15.0 0.7 ?

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-2
_database_code_depnum_ccdc_archive 'CCDC 974934'
