# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_a20190138_jmm214
_audit_block_doi                 10.5517/ccdc.csd.cc25294q
_database_code_depnum_ccdc_archive 'CCDC 1998202'
loop_
_audit_author_name
_audit_author_address
'Leire San Felices Gallego'
;University of Basque Country, EHU
Spain
;
_audit_update_record             
;
2020-04-21 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

_audit_creation_date             2019-07-09T12:21:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C80 H134 N4 Si16, 2(C7 H8)'
_chemical_formula_sum            'C94 H150 N4 Si16'
_chemical_formula_weight         1785.61

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8911(2)
_cell_length_b                   16.0352(4)
_cell_length_c                   19.2371(5)
_cell_angle_alpha                88.170(2)
_cell_angle_beta                 76.903(2)
_cell_angle_gamma                73.041(2)
_cell_volume                     2840.61(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    150.01(10)
_cell_measurement_reflns_used    10778
_cell_measurement_theta_min      3.779
_cell_measurement_theta_max      74.316

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.441
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.104
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_F_000             966
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 -12 0.136
-6 -4 -2 0.1276
5 -4 4 0.101
2 10 1 0.0308
-2 -10 0 0.0603
-5 5 -4 0.1339
1 1 12 0.2338
6 4 8 0.0685


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.002
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_T_max  0.844

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_ambient_temperature      150.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  'Multilayer optics'
_diffrn_source_voltage           50
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_radiation_probe          x-ray
_diffrn_detector_area_resol_mean 5.2012
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0107921
_diffrn_orient_matrix_ub_12      -0.0544405
_diffrn_orient_matrix_ub_13      0.0673873
_diffrn_orient_matrix_ub_21      0.0866207
_diffrn_orient_matrix_ub_22      -0.0835996
_diffrn_orient_matrix_ub_23      -0.0458946
_diffrn_orient_matrix_ub_31      0.1426163
_diffrn_orient_matrix_ub_32      0.0122234
_diffrn_orient_matrix_ub_33      0.0110503
_diffrn_measurement_device       'four-circleκ-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_number            20133
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.793
_diffrn_reflns_theta_max         68.994
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             10521
_reflns_number_gt                9007
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     62.00 117.00   1.00    1.00    --   42.13 159.00 -18.00   55
  2  ω     63.00 118.00   1.00    1.00    --   42.13  77.00-180.00   55
  3  ω     16.00  96.00   1.00    1.00    --   42.13  57.00-180.00   80
  4  ω    -23.00  62.00   1.00    1.00    --   42.13 -38.00  30.00   85
  5  ω    -19.00  83.00   1.00    1.00    --   42.13 -99.00 -30.00  102
  6  ω     30.00  56.00   1.00    1.00    --   42.13  77.00-180.00   26
  7  ω     32.00  66.00   1.00    4.00    --  107.93 -30.00  60.00   34
  8  ω     32.00  67.00   1.00    4.00    --  107.93 -30.00   0.00   35
  9  ω     35.00  60.00   1.00    4.00    --  107.93 -45.00 -30.00   25
 10  ω     29.00  85.00   1.00    4.00    --  107.93 -94.00   0.00   56
 11  ω     74.00 117.00   1.00    4.00    --  107.93-125.00 -90.00   43
 12  ω     37.00  63.00   1.00    4.00    --  107.93 -30.00  30.00   26
 13  ω    127.00 154.00   1.00    4.00    --  107.93  61.00 150.00   27
 14  ω     35.00  61.00   1.00    4.00    --  107.93 -30.00 -30.00   26
 15  ω     72.00 102.00   1.00    4.00    --  107.93 -94.00 -60.00   30
 16  ω     82.00 153.00   1.00    4.00    --  107.93  30.00-150.00   71
 17  ω     80.00 115.00   1.00    4.00    --  107.93  61.00 150.00   35
 18  ω     57.00 110.00   1.00    4.00    --  107.93-125.00  90.00   53
 19  ω     37.00 126.00   1.00    4.00    --  107.93 -61.00-150.00   89
 20  ω     41.00  69.00   1.00    4.00    --  107.93 -30.00 150.00   28
 21  ω     32.00 145.00   1.00    4.00    --  107.93 -15.00-180.00  113
 22  ω     36.00 134.00   1.00    4.00    --  107.93 -77.00  90.00   98
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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.
 shelx_SHELXL_version_number            2018/3

 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0854P)²+0.7062P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10521
_refine_ls_number_parameters     576
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1419
_refine_ls_wR_factor_gt          0.1329
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.058

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.77460(5) 0.92823(3) 0.29503(3) 0.02524(13) Uani 1 1 d . . . . .
Si2 Si 0.55768(6) 0.91955(4) 0.26801(3) 0.02962(13) Uani 1 1 d . . . . .
Si3 Si 0.98570(6) 0.87280(4) 0.20526(3) 0.02999(13) Uani 1 1 d . . . . .
Si4 Si 0.74568(6) 1.06481(4) 0.34768(3) 0.03246(14) Uani 1 1 d . . . . .
Si5 Si 0.66935(6) 0.71618(4) 0.88028(3) 0.03527(15) Uani 1 1 d . . . . .
Si6 Si 0.80470(9) 0.80185(7) 0.91146(4) 0.0641(3) Uani 1 1 d . . . . .
Si7 Si 0.42484(6) 0.76592(4) 0.94010(3) 0.03646(15) Uani 1 1 d . . . . .
Si8 Si 0.7799(3) 0.57856(19) 0.90338(13) 0.0465(6) Uani 0.541(5) 1 d D U P A 1
N1 N 0.68782(17) 0.68290(10) 0.47125(8) 0.0241(3) Uani 1 1 d . . . . .
N2 N 0.63766(17) 0.63733(10) 0.61554(8) 0.0242(3) Uani 1 1 d . . . . .
C1 C 0.72774(19) 0.72311(12) 0.52045(9) 0.0235(4) Uani 1 1 d . . . . .
C2 C 0.7938(2) 0.79068(12) 0.49840(10) 0.0248(4) Uani 1 1 d . . . . .
C3 C 0.8427(2) 0.82768(13) 0.54804(10) 0.0281(4) Uani 1 1 d . . . . .
H3 H 0.892464 0.870023 0.533408 0.034 Uiso 1 1 calc R . . . .
C4 C 0.8203(2) 0.80386(13) 0.61960(10) 0.0277(4) Uani 1 1 d . . . . .
H4 H 0.856308 0.830096 0.652182 0.033 Uiso 1 1 calc R . . . .
C5 C 0.7473(2) 0.74336(12) 0.64410(10) 0.0248(4) Uani 1 1 d . . . . .
C6 C 0.70287(19) 0.69984(12) 0.59355(9) 0.0234(4) Uani 1 1 d . . . . .
C7 C 0.60052(19) 0.59756(12) 0.56651(9) 0.0239(4) Uani 1 1 d . . . . .
C8 C 0.5287(2) 0.53002(12) 0.58861(9) 0.0246(4) Uani 1 1 d . . . . .
C9 C 0.5003(2) 0.50736(13) 0.65975(10) 0.0292(4) Uani 1 1 d . . . . .
H9 H 0.530521 0.535256 0.69376 0.035 Uiso 1 1 calc R . . . .
C10 C 0.4288(3) 0.44484(13) 0.68240(10) 0.0328(4) Uani 1 1 d . . . . .
C11 C 0.3871(2) 0.40441(13) 0.63146(10) 0.0303(4) Uani 1 1 d . . . . .
H11 H 0.337532 0.361945 0.645993 0.036 Uiso 1 1 calc R . . . .
C12 C 0.4160(2) 0.42454(12) 0.55958(10) 0.0245(4) Uani 1 1 d . . . . .
C13 C 0.4862(2) 0.48856(11) 0.53715(9) 0.0228(4) Uani 1 1 d . . . . .
C14 C 0.6264(2) 0.62051(11) 0.49319(9) 0.0232(4) Uani 1 1 d . . . . .
C15 C 0.8023(2) 0.82277(12) 0.42777(10) 0.0271(4) Uani 1 1 d . . . . .
C16 C 0.8000(2) 0.85803(13) 0.37154(10) 0.0279(4) Uani 1 1 d . . . . .
C17 C 0.4709(3) 0.85818(18) 0.34026(13) 0.0456(5) Uani 1 1 d . . . . .
H17A H 0.54012 0.801479 0.344627 0.068 Uiso 1 1 calc GR . . . .
H17B H 0.384795 0.849232 0.328352 0.068 Uiso 1 1 calc GR . . . .
H17C H 0.442367 0.891684 0.385648 0.068 Uiso 1 1 calc GR . . . .
C18 C 0.5917(3) 0.86689(17) 0.17754(12) 0.0426(5) Uani 1 1 d . . . . .
H18A H 0.629762 0.903193 0.140834 0.064 Uiso 1 1 calc GR . . . .
H18B H 0.50056 0.860858 0.169519 0.064 Uiso 1 1 calc GR . . . .
H18C H 0.662508 0.809103 0.174992 0.064 Uiso 1 1 calc GR . . . .
C19 C 0.4292(3) 1.03055(17) 0.26654(17) 0.0528(6) Uani 1 1 d . . . . .
H19A H 0.408898 1.061023 0.312793 0.079 Uiso 1 1 calc GR . . . .
H19B H 0.338445 1.025348 0.257302 0.079 Uiso 1 1 calc GR . . . .
H19C H 0.472578 1.063603 0.228762 0.079 Uiso 1 1 calc GR . . . .
C20 C 1.0068(3) 0.75615(17) 0.18381(17) 0.0557(7) Uani 1 1 d . . . . .
H20A H 0.994892 0.724569 0.228182 0.084 Uiso 1 1 calc GR . . . .
H20B H 1.103554 0.729579 0.15367 0.084 Uiso 1 1 calc GR . . . .
H20C H 0.932911 0.753143 0.158339 0.084 Uiso 1 1 calc GR . . . .
C21 C 0.9775(3) 0.93598(18) 0.12219(13) 0.0531(7) Uani 1 1 d . . . . .
H21A H 0.892967 0.933229 0.104856 0.08 Uiso 1 1 calc GR . . . .
H21B H 1.066096 0.910885 0.085504 0.08 Uiso 1 1 calc GR . . . .
H21C H 0.969022 0.996939 0.132655 0.08 Uiso 1 1 calc GR . . . .
C22 C 1.1473(3) 0.8779(2) 0.23808(17) 0.0642(8) Uani 1 1 d . . . . .
H22A H 1.146792 0.938793 0.24147 0.096 Uiso 1 1 calc GR . . . .
H22B H 1.23616 0.844809 0.204673 0.096 Uiso 1 1 calc GR . . . .
H22C H 1.143613 0.852595 0.285292 0.096 Uiso 1 1 calc GR . . . .
C23 C 0.6956(3) 1.15766(17) 0.28781(15) 0.0514(6) Uani 1 1 d . . . . .
H23A H 0.773191 1.150293 0.244511 0.077 Uiso 1 1 calc GR . . . .
H23B H 0.682413 1.212748 0.312828 0.077 Uiso 1 1 calc GR . . . .
H23C H 0.605024 1.158521 0.274768 0.077 Uiso 1 1 calc GR . . . .
C24 C 0.9189(3) 1.06224(19) 0.37286(17) 0.0555(7) Uani 1 1 d . . . . .
H24A H 0.952868 1.008322 0.397433 0.083 Uiso 1 1 calc GR . . . .
H24B H 0.901881 1.112607 0.404642 0.083 Uiso 1 1 calc GR . . . .
H24C H 0.992468 1.064428 0.329677 0.083 Uiso 1 1 calc GR . . . .
C25 C 0.5987(3) 1.08046(19) 0.43120(13) 0.0502(6) Uani 1 1 d . . . . .
H25A H 0.506392 1.0844 0.418728 0.075 Uiso 1 1 calc GR . . . .
H25B H 0.590151 1.134355 0.456718 0.075 Uiso 1 1 calc GR . . . .
H25C H 0.622799 1.030827 0.461823 0.075 Uiso 1 1 calc GR . . . .
C26 C 0.7161(2) 0.72760(12) 0.71886(10) 0.0261(4) Uani 1 1 d . . . . .
C27 C 0.6900(2) 0.72389(13) 0.78299(10) 0.0284(4) Uani 1 1 d . . . . .
C28 C 0.9654(4) 0.7941(4) 0.8365(2) 0.0939(12) Uani 1 1 d . U . . .
H28A H 1.021743 0.732758 0.826233 0.141 Uiso 1 1 calc GR . . . .
H28B H 1.026274 0.826465 0.849985 0.141 Uiso 1 1 calc GR . . . .
H28C H 0.932608 0.819071 0.793913 0.141 Uiso 1 1 calc GR . . . .
C29 C 0.6928(5) 0.9199(3) 0.9293(3) 0.0979(14) Uani 1 1 d . . . . .
H29A H 0.659574 0.942999 0.886362 0.147 Uiso 1 1 calc GR . . . .
H29B H 0.752227 0.953803 0.941932 0.147 Uiso 1 1 calc GR . . . .
H29C H 0.608658 0.923957 0.968843 0.147 Uiso 1 1 calc GR . . . .
C30 C 0.8666(4) 0.7626(3) 0.99515(17) 0.0848(12) Uani 1 1 d . . . . .
H30A H 0.782609 0.761059 1.033115 0.127 Uiso 1 1 calc GR . . . .
H30B H 0.914465 0.802398 1.009939 0.127 Uiso 1 1 calc GR . . . .
H30C H 0.93512 0.703918 0.986114 0.127 Uiso 1 1 calc GR . . . .
C31 C 0.3363(4) 0.8801(2) 0.91747(17) 0.0643(8) Uani 1 1 d . . . . .
H31A H 0.383904 0.919618 0.932948 0.097 Uiso 1 1 calc GR . . . .
H31B H 0.233421 0.897416 0.941875 0.097 Uiso 1 1 calc GR . . . .
H31C H 0.345262 0.883212 0.865734 0.097 Uiso 1 1 calc GR . . . .
C32 C 0.4175(4) 0.7626(3) 1.03808(14) 0.0804(11) Uani 1 1 d . . . . .
H32A H 0.460941 0.702623 1.050663 0.121 Uiso 1 1 calc GR . . . .
H32B H 0.316163 0.783213 1.064672 0.121 Uiso 1 1 calc GR . . . .
H32C H 0.471483 0.800354 1.050277 0.121 Uiso 1 1 calc GR . . . .
C33 C 0.3199(3) 0.6967(2) 0.9160(2) 0.0772(10) Uani 1 1 d . . . . .
H33A H 0.217031 0.721134 0.939108 0.116 Uiso 1 1 calc GR . . . .
H33B H 0.356 0.637404 0.932077 0.116 Uiso 1 1 calc GR . . . .
H33C H 0.331348 0.69501 0.864054 0.116 Uiso 1 1 calc GR . . . .
C34 C 0.9796(5) 0.5545(5) 0.8680(4) 0.079(2) Uani 0.541(5) 1 d D . P A 1
H34A H 1.000003 0.561937 0.816269 0.119 Uiso 0.541(5) 1 calc GR . P A 1
H34B H 1.028133 0.494319 0.878135 0.119 Uiso 0.541(5) 1 calc GR . P A 1
H34C H 1.015648 0.594666 0.890975 0.119 Uiso 0.541(5) 1 calc GR . P A 1
C35 C 0.7378(8) 0.5562(4) 1.0005(3) 0.075(2) Uani 0.541(5) 1 d D . P A 1
H35A H 0.768085 0.595812 1.027284 0.113 Uiso 0.541(5) 1 calc GR . P A 1
H35B H 0.790007 0.495687 1.007984 0.113 Uiso 0.541(5) 1 calc GR . P A 1
H35C H 0.63314 0.56527 1.01734 0.113 Uiso 0.541(5) 1 calc GR . P A 1
C36 C 0.7118(10) 0.5048(4) 0.8549(5) 0.093(3) Uani 0.541(5) 1 d D . P A 1
H36A H 0.611034 0.509278 0.878485 0.14 Uiso 0.541(5) 1 calc GR . P A 1
H36B H 0.772204 0.444418 0.855533 0.14 Uiso 0.541(5) 1 calc GR . P A 1
H36C H 0.716709 0.522389 0.805303 0.14 Uiso 0.541(5) 1 calc GR . P A 1
C37 C 0.4017(3) 0.42071(17) 0.76096(11) 0.0488(6) Uani 1 1 d . . . . .
C38 C 0.3547(5) 0.5033(2) 0.80889(13) 0.0735(11) Uani 1 1 d . . . . .
H38A H 0.430982 0.532564 0.798626 0.11 Uiso 1 1 calc GR . . . .
H38B H 0.338444 0.487552 0.859093 0.11 Uiso 1 1 calc GR . . . .
H38C H 0.264727 0.542718 0.799603 0.11 Uiso 1 1 calc GR . . . .
C39 C 0.2814(4) 0.37530(19) 0.77890(12) 0.0581(8) Uani 1 1 d . . . . .
H39A H 0.193198 0.412782 0.766344 0.087 Uiso 1 1 calc GR . . . .
H39B H 0.260889 0.36455 0.830117 0.087 Uiso 1 1 calc GR . . . .
H39C H 0.313349 0.319669 0.751672 0.087 Uiso 1 1 calc GR . . . .
C40 C 0.5408(4) 0.3594(2) 0.77481(15) 0.0712(10) Uani 1 1 d . . . . .
H40A H 0.567562 0.305493 0.745713 0.107 Uiso 1 1 calc GR . . . .
H40B H 0.526235 0.345628 0.825476 0.107 Uiso 1 1 calc GR . . . .
H40C H 0.618526 0.387306 0.762226 0.107 Uiso 1 1 calc GR . . . .
Si8B Si 0.7681(4) 0.5541(2) 0.88715(19) 0.0475(7) Uani 0.459(5) 1 d D U P A 2
C34B C 0.9241(9) 0.5229(6) 0.9313(5) 0.086(3) Uani 0.459(5) 1 d D . P A 2
H34D H 0.998846 0.549302 0.906787 0.129 Uiso 0.459(5) 1 calc GR . P A 2
H34E H 0.96469 0.459227 0.928855 0.129 Uiso 0.459(5) 1 calc GR . P A 2
H34F H 0.890816 0.543625 0.981345 0.129 Uiso 0.459(5) 1 calc GR . P A 2
C35B C 0.6282(9) 0.5034(5) 0.9379(5) 0.080(2) Uani 0.459(5) 1 d D . P A 2
H35D H 0.591345 0.529282 0.986519 0.12 Uiso 0.459(5) 1 calc GR . P A 2
H35E H 0.672255 0.440417 0.940081 0.12 Uiso 0.459(5) 1 calc GR . P A 2
H35F H 0.54785 0.514026 0.913744 0.12 Uiso 0.459(5) 1 calc GR . P A 2
C36B C 0.8330(9) 0.5075(4) 0.7933(3) 0.0662(19) Uani 0.459(5) 1 d D U P A 2
H36D H 0.751799 0.522343 0.769515 0.099 Uiso 0.459(5) 1 calc GR . P A 2
H36E H 0.871952 0.443929 0.794061 0.099 Uiso 0.459(5) 1 calc GR . P A 2
H36F H 0.909313 0.531867 0.767324 0.099 Uiso 0.459(5) 1 calc GR . P A 2
C1D C 0.8725(4) 0.3668(2) 0.5557(2) 0.0768(10) Uani 1 1 d . . . . .
C2D C 0.7979(4) 0.3044(3) 0.5679(3) 0.0861(12) Uani 1 1 d . . . . .
H2D H 0.777441 0.282534 0.614323 0.103 Uiso 1 1 calc R . . . .
C3D C 0.7556(5) 0.2755(3) 0.5159(3) 0.0969(14) Uani 1 1 d . . . . .
H3D H 0.705647 0.232513 0.525939 0.116 Uiso 1 1 calc R . . . .
C4D C 0.7799(4) 0.3042(2) 0.4488(3) 0.0868(13) Uani 1 1 d . . . . .
H4D H 0.745615 0.282689 0.412843 0.104 Uiso 1 1 calc R . . . .
C5D C 0.8569(5) 0.3664(3) 0.4329(2) 0.0925(13) Uani 1 1 d . . . . .
H5D H 0.876477 0.386923 0.385832 0.111 Uiso 1 1 calc R . . . .
C6D C 0.9033(4) 0.3971(2) 0.4868(2) 0.0708(9) Uani 1 1 d . . . . .
H6D H 0.955905 0.438759 0.477049 0.085 Uiso 1 1 calc R . . . .
C7D C 0.9165(6) 0.3978(4) 0.6179(3) 0.1182(17) Uani 1 1 d . . . . .
H7DA H 1.022514 0.378745 0.610009 0.177 Uiso 1 1 calc GR . . . .
H7DB H 0.874283 0.373167 0.661878 0.177 Uiso 1 1 calc GR . . . .
H7DC H 0.881259 0.461614 0.62227 0.177 Uiso 1 1 calc GR . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 Si2 2.3617(7) . ?
Si1 Si3 2.3480(7) . ?
Si1 Si4 2.3557(7) . ?
Si1 C16 1.8422(19) . ?
Si2 C17 1.871(2) . ?
Si2 C18 1.876(2) . ?
Si2 C19 1.865(3) . ?
Si3 C20 1.870(3) . ?
Si3 C21 1.869(2) . ?
Si3 C22 1.870(3) . ?
Si4 C23 1.873(3) . ?
Si4 C24 1.872(3) . ?
Si4 C25 1.874(2) . ?
Si5 Si6 2.3514(10) . ?
Si5 Si7 2.3412(8) . ?
Si5 Si8 2.239(3) . ?
Si5 C27 1.8403(19) . ?
Si5 Si8B 2.506(3) . ?
Si6 C28 1.865(4) . ?
Si6 C29 1.890(5) . ?
Si6 C30 1.876(3) . ?
Si7 C31 1.870(3) . ?
Si7 C32 1.869(3) . ?
Si7 C33 1.857(3) . ?
Si8 C34 1.864(5) . ?
Si8 C35 1.867(5) . ?
Si8 C36 1.883(6) . ?
N1 C1 1.351(2) . ?
N1 C14 1.326(2) . ?
N2 C6 1.351(2) . ?
N2 C7 1.328(2) . ?
C1 C2 1.428(3) . ?
C1 C6 1.429(2) . ?
C2 C3 1.383(3) . ?
C2 C15 1.430(3) . ?
C3 H3 0.95 . ?
C3 C4 1.403(3) . ?
C4 H4 0.95 . ?
C4 C5 1.382(3) . ?
C5 C6 1.429(3) . ?
C5 C26 1.431(3) . ?
C7 C8 1.463(2) . ?
C7 C14 1.431(2) . ?
C8 C9 1.392(3) . ?
C8 C13 1.411(3) . ?
C9 H9 0.95 . ?
C9 C10 1.393(3) . ?
C10 C11 1.390(3) . ?
C10 C37 1.531(3) . ?
C11 H11 0.95 . ?
C11 C12 1.394(3) . ?
C12 C13 1.405(3) . ?
C12 C14 1.465(3) 2_666 ?
C13 C13 1.449(3) 2_666 ?
C15 C16 1.206(3) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 C27 1.205(3) . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 C38 1.532(4) . ?
C37 C39 1.540(4) . ?
C37 C40 1.513(5) . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
Si8B C34B 1.862(6) . ?
Si8B C35B 1.878(6) . ?
Si8B C36B 1.873(6) . ?
C34B H34D 0.98 . ?
C34B H34E 0.98 . ?
C34B H34F 0.98 . ?
C35B H35D 0.98 . ?
C35B H35E 0.98 . ?
C35B H35F 0.98 . ?
C36B H36D 0.98 . ?
C36B H36E 0.98 . ?
C36B H36F 0.98 . ?
C1D C2D 1.391(6) . ?
C1D C6D 1.396(6) . ?
C1D C7D 1.505(7) . ?
C2D H2D 0.95 . ?
C2D C3D 1.313(7) . ?
C3D H3D 0.95 . ?
C3D C4D 1.349(7) . ?
C4D H4D 0.95 . ?
C4D C5D 1.410(6) . ?
C5D H5D 0.95 . ?
C5D C6D 1.382(6) . ?
C6D H6D 0.95 . ?
C7D H7DA 0.98 . ?
C7D H7DB 0.98 . ?
C7D H7DC 0.98 . ?

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
Si3 Si1 Si2 115.32(3) . . ?
Si3 Si1 Si4 116.22(3) . . ?
Si4 Si1 Si2 111.91(3) . . ?
C16 Si1 Si2 105.83(6) . . ?
C16 Si1 Si3 105.40(7) . . ?
C16 Si1 Si4 100.13(6) . . ?
C17 Si2 Si1 107.68(8) . . ?
C17 Si2 C18 111.74(11) . . ?
C18 Si2 Si1 111.78(8) . . ?
C19 Si2 Si1 110.83(9) . . ?
C19 Si2 C17 108.30(13) . . ?
C19 Si2 C18 106.49(12) . . ?
C20 Si3 Si1 109.36(9) . . ?
C20 Si3 C22 108.42(15) . . ?
C21 Si3 Si1 111.27(9) . . ?
C21 Si3 C20 108.90(14) . . ?
C21 Si3 C22 109.40(15) . . ?
C22 Si3 Si1 109.44(10) . . ?
C23 Si4 Si1 113.00(9) . . ?
C23 Si4 C25 109.27(13) . . ?
C24 Si4 Si1 108.54(9) . . ?
C24 Si4 C23 109.92(13) . . ?
C24 Si4 C25 108.50(13) . . ?
C25 Si4 Si1 107.48(9) . . ?
Si6 Si5 Si8B 117.02(8) . . ?
Si7 Si5 Si6 111.56(4) . . ?
Si7 Si5 Si8B 111.32(8) . . ?
Si8 Si5 Si6 106.14(9) . . ?
Si8 Si5 Si7 113.75(8) . . ?
C27 Si5 Si6 105.67(7) . . ?
C27 Si5 Si7 111.13(7) . . ?
C27 Si5 Si8 108.14(9) . . ?
C27 Si5 Si8B 99.24(10) . . ?
C28 Si6 Si5 108.54(14) . . ?
C28 Si6 C29 109.5(2) . . ?
C28 Si6 C30 109.73(19) . . ?
C29 Si6 Si5 111.44(13) . . ?
C30 Si6 Si5 110.59(14) . . ?
C30 Si6 C29 107.1(2) . . ?
C31 Si7 Si5 112.12(11) . . ?
C32 Si7 Si5 107.52(11) . . ?
C32 Si7 C31 108.94(17) . . ?
C33 Si7 Si5 111.08(12) . . ?
C33 Si7 C31 106.92(17) . . ?
C33 Si7 C32 110.3(2) . . ?
C34 Si8 Si5 109.4(3) . . ?
C34 Si8 C35 110.7(3) . . ?
C34 Si8 C36 108.6(4) . . ?
C35 Si8 Si5 112.6(2) . . ?
C35 Si8 C36 107.9(4) . . ?
C36 Si8 Si5 107.4(2) . . ?
C14 N1 C1 117.56(15) . . ?
C7 N2 C6 117.51(15) . . ?
N1 C1 C2 118.79(16) . . ?
N1 C1 C6 121.04(16) . . ?
C2 C1 C6 120.16(17) . . ?
C1 C2 C15 120.97(16) . . ?
C3 C2 C1 118.43(16) . . ?
C3 C2 C15 120.52(17) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.24(17) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119 . . ?
C5 C4 C3 121.95(17) . . ?
C5 C4 H4 119 . . ?
C4 C5 C6 118.40(16) . . ?
C4 C5 C26 119.36(17) . . ?
C6 C5 C26 122.23(16) . . ?
N2 C6 C1 120.86(16) . . ?
N2 C6 C5 119.59(16) . . ?
C1 C6 C5 119.55(16) . . ?
N2 C7 C8 118.91(16) . . ?
N2 C7 C14 121.55(16) . . ?
C14 C7 C8 119.53(16) . . ?
C9 C8 C7 120.67(17) . . ?
C9 C8 C13 119.98(17) . . ?
C13 C8 C7 119.35(16) . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.73(18) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 C37 120.15(18) . . ?
C11 C10 C9 117.97(17) . . ?
C11 C10 C37 121.86(18) . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.72(18) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C13 120.11(17) . . ?
C11 C12 C14 120.52(17) . 2_666 ?
C13 C12 C14 119.37(16) . 2_666 ?
C8 C13 C13 121.0(2) . 2_666 ?
C12 C13 C8 118.47(16) . . ?
C12 C13 C13 120.6(2) . 2_666 ?
N1 C14 C7 121.46(17) . . ?
N1 C14 C12 118.34(16) . 2_666 ?
C7 C14 C12 120.20(16) . 2_666 ?
C16 C15 C2 173.1(2) . . ?
C15 C16 Si1 170.14(18) . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si4 C25 H25A 109.5 . . ?
Si4 C25 H25B 109.5 . . ?
Si4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C5 172.6(2) . . ?
C26 C27 Si5 174.37(18) . . ?
Si6 C28 H28A 109.5 . . ?
Si6 C28 H28B 109.5 . . ?
Si6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si6 C29 H29A 109.5 . . ?
Si6 C29 H29B 109.5 . . ?
Si6 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si6 C30 H30A 109.5 . . ?
Si6 C30 H30B 109.5 . . ?
Si6 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si7 C31 H31A 109.5 . . ?
Si7 C31 H31B 109.5 . . ?
Si7 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si7 C32 H32A 109.5 . . ?
Si7 C32 H32B 109.5 . . ?
Si7 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si7 C33 H33A 109.5 . . ?
Si7 C33 H33B 109.5 . . ?
Si7 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si8 C34 H34A 109.5 . . ?
Si8 C34 H34B 109.5 . . ?
Si8 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si8 C35 H35A 109.5 . . ?
Si8 C35 H35B 109.5 . . ?
Si8 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si8 C36 H36A 109.5 . . ?
Si8 C36 H36B 109.5 . . ?
Si8 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C10 C37 C38 109.72(19) . . ?
C10 C37 C39 111.0(2) . . ?
C38 C37 C39 108.5(2) . . ?
C40 C37 C10 108.6(2) . . ?
C40 C37 C38 109.9(3) . . ?
C40 C37 C39 109.1(2) . . ?
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 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C34B Si8B Si5 112.3(3) . . ?
C34B Si8B C35B 107.0(4) . . ?
C34B Si8B C36B 108.3(4) . . ?
C35B Si8B Si5 112.5(3) . . ?
C36B Si8B Si5 107.3(2) . . ?
C36B Si8B C35B 109.3(4) . . ?
Si8B C34B H34D 109.5 . . ?
Si8B C34B H34E 109.5 . . ?
Si8B C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
Si8B C35B H35D 109.5 . . ?
Si8B C35B H35E 109.5 . . ?
Si8B C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
Si8B C36B H36D 109.5 . . ?
Si8B C36B H36E 109.5 . . ?
Si8B C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C2D C1D C6D 118.6(4) . . ?
C2D C1D C7D 118.0(5) . . ?
C6D C1D C7D 123.3(4) . . ?
C1D C2D H2D 119.6 . . ?
C3D C2D C1D 120.8(5) . . ?
C3D C2D H2D 119.6 . . ?
C2D C3D H3D 118.6 . . ?
C2D C3D C4D 122.8(5) . . ?
C4D C3D H3D 118.6 . . ?
C3D C4D H4D 120.4 . . ?
C3D C4D C5D 119.1(4) . . ?
C5D C4D H4D 120.4 . . ?
C4D C5D H5D 120.6 . . ?
C6D C5D C4D 118.8(4) . . ?
C6D C5D H5D 120.6 . . ?
C1D C6D H6D 120.1 . . ?
C5D C6D C1D 119.8(4) . . ?
C5D C6D H6D 120.1 . . ?
C1D C7D H7DA 109.5 . . ?
C1D C7D H7DB 109.5 . . ?
C1D C7D H7DC 109.5 . . ?
H7DA C7D H7DB 109.5 . . ?
H7DA C7D H7DC 109.5 . . ?
H7DB C7D H7DC 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
N1 C1 C2 C3 -175.94(17) . . . . ?
N1 C1 C2 C15 7.4(3) . . . . ?
N1 C1 C6 N2 -0.5(3) . . . . ?
N1 C1 C6 C5 179.61(16) . . . . ?
N2 C7 C8 C9 -0.4(3) . . . . ?
N2 C7 C8 C13 178.77(17) . . . . ?
N2 C7 C14 N1 -0.5(3) . . . . ?
N2 C7 C14 C12 -179.91(17) . . . 2_666 ?
C1 N1 C14 C7 1.2(3) . . . . ?
C1 N1 C14 C12 -179.30(16) . . . 2_666 ?
C1 C2 C3 C4 -4.0(3) . . . . ?
C2 C1 C6 N2 178.56(16) . . . . ?
C2 C1 C6 C5 -1.3(3) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C3 C4 C5 C6 4.4(3) . . . . ?
C3 C4 C5 C26 -174.31(18) . . . . ?
C4 C5 C6 N2 176.78(17) . . . . ?
C4 C5 C6 C1 -3.3(3) . . . . ?
C6 N2 C7 C8 -179.53(16) . . . . ?
C6 N2 C7 C14 -0.8(3) . . . . ?
C6 C1 C2 C3 5.0(3) . . . . ?
C6 C1 C2 C15 -171.73(17) . . . . ?
C7 N2 C6 C1 1.3(3) . . . . ?
C7 N2 C6 C5 -178.84(16) . . . . ?
C7 C8 C9 C10 178.36(19) . . . . ?
C7 C8 C13 C12 -179.34(16) . . . . ?
C7 C8 C13 C13 0.5(3) . . . 2_666 ?
C8 C7 C14 N1 178.24(17) . . . . ?
C8 C7 C14 C12 -1.2(3) . . . 2_666 ?
C8 C9 C10 C11 0.6(3) . . . . ?
C8 C9 C10 C37 179.1(2) . . . . ?
C9 C8 C13 C12 -0.2(3) . . . . ?
C9 C8 C13 C13 179.6(2) . . . 2_666 ?
C9 C10 C11 C12 0.5(3) . . . . ?
C9 C10 C37 C38 41.5(4) . . . . ?
C9 C10 C37 C39 161.3(2) . . . . ?
C9 C10 C37 C40 -78.7(3) . . . . ?
C10 C11 C12 C13 -1.5(3) . . . . ?
C10 C11 C12 C14 178.66(19) . . . 2_666 ?
C11 C10 C37 C38 -140.2(3) . . . . ?
C11 C10 C37 C39 -20.3(3) . . . . ?
C11 C10 C37 C40 99.6(3) . . . . ?
C11 C12 C13 C8 1.3(3) . . . . ?
C11 C12 C13 C13 -178.5(2) . . . 2_666 ?
C13 C8 C9 C10 -0.8(3) . . . . ?
C14 N1 C1 C2 -179.85(16) . . . . ?
C14 N1 C1 C6 -0.8(3) . . . . ?
C14 C7 C8 C9 -179.08(18) . . . . ?
C14 C7 C8 C13 0.0(3) . . . . ?
C14 C12 C13 C8 -178.83(16) 2_666 . . . ?
C14 C12 C13 C13 1.3(3) 2_666 . . 2_666 ?
C15 C2 C3 C4 172.69(18) . . . . ?
C26 C5 C6 N2 -4.5(3) . . . . ?
C26 C5 C6 C1 175.36(17) . . . . ?
C37 C10 C11 C12 -177.9(2) . . . . ?
C1D C2D C3D C4D -0.6(6) . . . . ?
C2D C1D C6D C5D 1.4(5) . . . . ?
C2D C3D C4D C5D 1.5(6) . . . . ?
C3D C4D C5D C6D -0.9(5) . . . . ?
C4D C5D C6D C1D -0.5(5) . . . . ?
C6D C1D C2D C3D -0.9(5) . . . . ?
C7D C1D C2D C3D 179.4(4) . . . . ?
C7D C1D C6D C5D -178.9(4) . . . . ?



# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_exptl_crystal_recrystallization_method 'Vapour deposition'
####################################################################### 
# 
# 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_a20180174_jmm187
_database_code_depnum_ccdc_archive 'CCDC 1997927'
loop_
_audit_author_name
_audit_author_address
'Leire San Felices Gallego'
;University of Basque Country, EHU
Spain
;
_audit_update_record             
;
2020-04-20 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

_audit_creation_date             2019-04-29T14:11:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C52 H34 O4 Si2'
_chemical_formula_sum            'C52 H34 O4 Si2'
_chemical_formula_weight         778.97

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.4193(9)
_cell_length_b                   15.3229(7)
_cell_length_c                   18.2720(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.967(4)
_cell_angle_gamma                90
_cell_volume                     4027.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    5581
_cell_measurement_theta_min      4.213
_cell_measurement_theta_max      73.288

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.498
_exptl_crystal_size_mid          0.332
_exptl_crystal_size_min          0.191
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_F_000             1624
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 5 -1 0.1328
0 5 10 0.1521
-2 -6 9 0.198
-2 -10 1 0.1943
0 -3 -5 0.2059
-1 5 0 0.1336
8 3 3 0.097
9 -1 3 0.1035
5 -9 1 0.1687
-3 -1 -1 0.0858
-9 2 -3 0.087
1 -2 -12 0.2242


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.178
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_T_max  0.836

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  'Multilayer optics'
_diffrn_source_voltage           50
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_radiation_probe          x-ray
_diffrn_detector_area_resol_mean 5.2012
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0438127
_diffrn_orient_matrix_ub_12      -0.0006888
_diffrn_orient_matrix_ub_13      0.0746032
_diffrn_orient_matrix_ub_21      0.0963343
_diffrn_orient_matrix_ub_22      -0.0170231
_diffrn_orient_matrix_ub_23      0.0391021
_diffrn_orient_matrix_ub_31      0.0161672
_diffrn_orient_matrix_ub_32      0.09909
_diffrn_orient_matrix_ub_33      0.0071863
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_av_unetI/netI     0.1006
_diffrn_reflns_number            33664
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.769
_diffrn_reflns_theta_max         69.999
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             7641
_reflns_number_gt                5190
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     61.00  92.00   1.00    1.00    --   42.13-125.00-180.00   31
  2  ω     14.00 104.00   1.00    1.00    --   42.13  57.00-180.00   90
  3  ω     32.00 116.00   1.00    1.00    --   42.13  38.00 -90.00   84
  4  ω     32.00  68.00   1.00    1.50    --  107.93 -30.00  60.00   36
  5  ω     32.00  69.00   1.00    1.50    --  107.93 -30.00  90.00   37
  6  ω    108.00 136.00   1.00    1.50    --  107.93  45.00-180.00   28
  7  ω     32.00  69.00   1.00    1.50    --  107.93 -30.00   0.00   37
  8  ω     34.00  66.00   1.00    1.50    --  107.93 -30.00  30.00   32
  9  ω     32.00  66.00   1.00    1.50    --  107.93 -30.00 -30.00   34
 10  ω     53.00 118.00   1.00    1.50    --  107.93-125.00-120.00   65
 11  ω     31.00  81.00   1.00    1.50    --  107.93 -94.00 -60.00   50
 12  ω     33.00  69.00   1.00    1.50    --  107.93 -30.00 120.00   36
 13  ω     55.00 112.00   1.00    1.50    --  107.93-125.00  90.00   57
 14  ω     35.00  63.00   1.00    1.50    --  107.93 -30.00-150.00   28
 15  ω     36.00  71.00   1.00    1.50    --  107.93 -45.00 -90.00   35
 16  ω      8.00 104.00   1.00    1.00    --   42.13  19.00  30.00   96
 17  ω     10.00  74.00   1.00    1.00    --   42.13-125.00 120.00   64
 18  ω     46.00  87.00   1.00    1.00    --   42.13-125.00 -30.00   41
 19  ω     36.00  95.00   1.00    1.50    --  107.93 -94.00 120.00   59
 20  ω     32.00  67.00   1.00    1.50    --  107.93 -30.00 -60.00   35
 21  ω     36.00  94.00   1.00    1.50    --  107.93 -77.00 -30.00   58
 22  ω     82.00 109.00   1.00    1.50    --  107.93 -94.00 -90.00   27
 23  ω     35.00  65.00   1.00    1.50    --  107.93 -45.00 120.00   30
 24  ω    100.00 156.00   1.00    1.50    --  107.93 125.00   0.00   56
 25  ω     95.00 145.00   1.00    1.50    --  107.93  45.00-150.00   50
 26  ω     57.00  84.00   1.00    1.50    --  107.93  15.00 -30.00   27
 27  ω     86.00 154.00   1.00    1.50    --  107.93  15.00 -30.00   68
 28  ω     69.00 116.00   1.00    1.50    --  107.93-125.00-150.00   47
 29  ω     61.00 118.00   1.00    1.50    --  107.93-125.00 -60.00   57
 30  ω    114.00 141.00   1.00    1.50    --  107.93 -77.00 -30.00   27
 31  ω     33.00  62.00   1.00    1.50    --  107.93 -30.00-180.00   29
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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.
 shelx_SHELXL_version_number            2018/3

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1217P)²+1.8473P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7641
_refine_ls_number_parameters     650
_refine_ls_number_restraints     276
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.2211
_refine_ls_wR_factor_gt          0.1897
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.065

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.97738(7) 0.31379(6) 0.19397(5) 0.0487(3) Uani 1 1 d . . . . .
Si2 Si 1.49674(7) -0.20642(6) 0.24546(5) 0.0461(3) Uani 1 1 d . . . . .
O1 O 1.1990(2) 0.1580(2) 0.40925(13) 0.0770(9) Uani 1 1 d . . . . .
O2 O 1.1518(2) 0.0807(2) 0.02307(13) 0.0726(8) Uani 1 1 d . . . . .
O3 O 1.28945(19) -0.03997(16) 0.03861(12) 0.0570(6) Uani 1 1 d . . . . .
O4 O 1.32099(18) 0.02498(16) 0.42581(11) 0.0546(6) Uani 1 1 d . . . . .
C1 C 1.2186(3) 0.1169(2) 0.35523(17) 0.0492(8) Uani 1 1 d . . . . .
C2 C 1.1756(2) 0.1359(2) 0.28072(16) 0.0433(7) Uani 1 1 d . . . . .
C3 C 1.1089(2) 0.2010(2) 0.27217(17) 0.0465(7) Uani 1 1 d . . . . .
H3 H 1.092209 0.232223 0.314239 0.056 Uiso 1 1 calc R . . . .
C4 C 1.0652(2) 0.2224(2) 0.20345(17) 0.0471(7) Uani 1 1 d . . . . .
C5 C 1.0925(2) 0.1745(2) 0.14378(17) 0.0478(8) Uani 1 1 d . . . . .
H5 H 1.063889 0.186686 0.096476 0.057 Uiso 1 1 calc R . . . .
C6 C 1.1595(2) 0.1099(2) 0.15077(16) 0.0436(7) Uani 1 1 d . . . . .
C7 C 1.1860(3) 0.0633(2) 0.08407(17) 0.0505(8) Uani 1 1 d . . . . .
C8 C 1.2600(2) -0.0069(2) 0.09249(16) 0.0472(8) Uani 1 1 d . . . . .
C9 C 1.2960(2) -0.0312(2) 0.16799(16) 0.0446(7) Uani 1 1 d . . . . .
C10 C 1.3576(3) -0.0998(2) 0.17675(16) 0.0483(8) Uani 1 1 d . . . . .
H10 H 1.37091 -0.133119 0.13488 0.058 Uiso 1 1 calc R . . . .
C11 C 1.4014(2) -0.1225(2) 0.24520(17) 0.0471(7) Uani 1 1 d . . . . .
C12 C 1.3768(2) -0.0737(2) 0.30514(16) 0.0452(7) Uani 1 1 d . . . . .
H12 H 1.404831 -0.08709 0.352395 0.054 Uiso 1 1 calc R . . . .
C13 C 1.3128(2) -0.0062(2) 0.29815(15) 0.0425(7) Uani 1 1 d . . . . .
C14 C 1.2879(2) 0.0424(2) 0.36435(16) 0.0445(7) Uani 1 1 d . . . . .
C15 C 1.2025(2) 0.08791(19) 0.21991(15) 0.0402(6) Uani 1 1 d . . . . .
C16 C 1.2704(2) 0.01718(19) 0.22895(15) 0.0402(7) Uani 1 1 d . . . . .
C17 C 1.0307(3) 0.4100(2) 0.14858(19) 0.0540(8) Uani 1 1 d . . . . .
C18 C 1.0025(3) 0.4943(3) 0.1616(3) 0.0730(12) Uani 1 1 d . . . . .
H18 H 0.958687 0.504456 0.197173 0.088 Uiso 1 1 calc R . . . .
C19 C 1.0364(4) 0.5639(3) 0.1241(3) 0.0874(15) Uani 1 1 d . . . . .
H19 H 1.015696 0.621292 0.134039 0.105 Uiso 1 1 calc R . . . .
C20 C 1.0991(4) 0.5514(3) 0.0732(3) 0.0767(12) Uani 1 1 d . . . . .
H20 H 1.122295 0.599895 0.047691 0.092 Uiso 1 1 calc R . . . .
C21 C 1.1289(4) 0.4688(3) 0.0584(2) 0.0747(12) Uani 1 1 d . . . . .
H21 H 1.172971 0.459908 0.022842 0.09 Uiso 1 1 calc R . . . .
C22 C 1.0948(3) 0.3987(3) 0.0954(2) 0.0643(10) Uani 1 1 d . . . . .
H22 H 1.115196 0.341521 0.084426 0.077 Uiso 1 1 calc R . . . .
C23 C 0.8727(3) 0.2773(2) 0.13688(17) 0.0508(8) Uani 1 1 d . . . . .
C24 C 0.8213(3) 0.3373(3) 0.0932(2) 0.0585(9) Uani 1 1 d . . . . .
H24 H 0.843513 0.395355 0.08963 0.07 Uiso 1 1 calc R . . . .
C25 C 0.7387(3) 0.3141(3) 0.0551(2) 0.0694(11) Uani 1 1 d . . . . .
H25 H 0.704664 0.356417 0.026298 0.083 Uiso 1 1 calc R . . . .
C26 C 0.7063(3) 0.2317(3) 0.0586(3) 0.0788(13) Uani 1 1 d . . . . .
H26 H 0.649768 0.216059 0.032057 0.095 Uiso 1 1 calc R . . . .
C27 C 0.7551(4) 0.1705(3) 0.1004(3) 0.0895(15) Uani 1 1 d . . . . .
H27 H 0.732434 0.112403 0.102823 0.107 Uiso 1 1 calc R . . . .
C28 C 0.8375(3) 0.1937(3) 0.1391(2) 0.0729(12) Uani 1 1 d . . . . .
H28 H 0.870661 0.150823 0.168023 0.087 Uiso 1 1 calc R . . . .
C41 C 1.5938(3) -0.1493(2) 0.20107(19) 0.0570(9) Uani 1 1 d . . . . .
C42 C 1.6820(4) -0.1849(4) 0.1974(6) 0.079(4) Uani 0.373(11) 1 d G U P A 2
H42 H 1.697954 -0.23743 0.22287 0.095 Uiso 0.373(11) 1 calc R . P A 2
C43 C 1.7469(5) -0.1438(6) 0.1563(8) 0.079(4) Uani 0.373(11) 1 d G U P A 2
H43 H 1.807134 -0.168154 0.153745 0.095 Uiso 0.373(11) 1 calc R . P A 2
C44 C 1.7235(5) -0.0670(6) 0.1190(5) 0.057(4) Uani 0.373(11) 1 d G U P A 2
H44 H 1.767856 -0.038849 0.090888 0.068 Uiso 0.373(11) 1 calc R . P A 2
C45 C 1.6353(6) -0.0313(5) 0.1227(5) 0.0739(16) Uani 0.373(11) 1 d G U P A 2
H45 H 1.619397 0.02118 0.097154 0.089 Uiso 0.373(11) 1 calc R . P A 2
C46 C 1.5705(4) -0.0725(4) 0.1637(5) 0.0711(16) Uani 0.373(11) 1 d G U P A 2
H46 H 1.510216 -0.048095 0.166278 0.085 Uiso 0.373(11) 1 calc R . P A 2
C29 C 0.9329(8) 0.3314(8) 0.2907(4) 0.049(3) Uani 0.46(3) 1 d . U P B 1
C34 C 0.8602(9) 0.2817(7) 0.3147(5) 0.051(3) Uani 0.46(3) 1 d G U P B 1
H34 H 0.824526 0.245737 0.281089 0.061 Uiso 0.46(3) 1 calc R . P B 1
C33 C 0.8399(9) 0.2847(7) 0.3879(5) 0.061(3) Uani 0.46(3) 1 d G U P B 1
H33 H 0.790204 0.250717 0.404327 0.074 Uiso 0.46(3) 1 calc R . P B 1
C32 C 0.8921(8) 0.3373(10) 0.4371(4) 0.060(3) Uani 0.46(3) 1 d G U P B 1
H32 H 0.878171 0.339291 0.48715 0.071 Uiso 0.46(3) 1 calc R . P B 1
C31 C 0.9647(7) 0.3869(11) 0.4131(5) 0.064(4) Uani 0.46(3) 1 d G U P B 1
H31 H 1.000461 0.422885 0.446736 0.077 Uiso 0.46(3) 1 calc R . P B 1
C30 C 0.9851(6) 0.3840(10) 0.3399(6) 0.059(3) Uani 0.46(3) 1 d G U P B 1
H30 H 1.034784 0.417906 0.323497 0.071 Uiso 0.46(3) 1 calc R . P B 1
C35 C 1.4578(14) -0.2954(13) 0.1881(9) 0.053(4) Uani 0.56(5) 1 d . U P C 1
C36 C 1.3800(16) -0.3453(12) 0.2034(10) 0.067(4) Uani 0.56(5) 1 d . U P C 1
H36 H 1.348692 -0.3298 0.245553 0.081 Uiso 0.56(5) 1 calc R . P C 1
C37 C 1.3443(15) -0.4167(10) 0.1613(8) 0.063(4) Uani 0.56(5) 1 d . U P C 1
H37 H 1.291602 -0.44865 0.17474 0.075 Uiso 0.56(5) 1 calc R . P C 1
C38 C 1.3905(18) -0.4377(8) 0.0991(8) 0.057(4) Uani 0.56(5) 1 d . U P C 1
H38 H 1.369155 -0.485489 0.069327 0.068 Uiso 0.56(5) 1 calc R . P C 1
C39 C 1.4611(12) -0.3938(10) 0.0814(7) 0.058(3) Uani 0.56(5) 1 d . U P C 1
H39 H 1.490093 -0.408764 0.037962 0.07 Uiso 0.56(5) 1 calc R . P C 1
C40 C 1.4969(10) -0.3240(12) 0.1246(7) 0.051(3) Uani 0.56(5) 1 d . U P C 1
H40 H 1.55057 -0.294683 0.109718 0.061 Uiso 0.56(5) 1 calc R . P C 1
C42B C 1.6860(6) -0.1574(6) 0.2365(6) 0.084(3) Uani 0.627(11) 1 d . U P A 1
H42B H 1.696294 -0.190986 0.279937 0.101 Uiso 0.627(11) 1 calc R . P A 1
C43B C 1.7614(6) -0.1141(6) 0.2052(7) 0.094(3) Uani 0.627(11) 1 d . U P A 1
H43B H 1.8228 -0.12011 0.226981 0.113 Uiso 0.627(11) 1 calc R . P A 1
C44B C 1.7458(7) -0.0656(6) 0.1459(6) 0.071(2) Uani 0.627(11) 1 d . U P A 1
H44B H 1.797022 -0.038867 0.124776 0.085 Uiso 0.627(11) 1 calc R . P A 1
C45B C 1.6567(7) -0.0525(6) 0.1133(5) 0.0739(16) Uani 0.627(11) 1 d . U P A 1
H45B H 1.64694 -0.016226 0.071269 0.089 Uiso 0.627(11) 1 calc R . P A 1
C46B C 1.5834(6) -0.0931(5) 0.1433(4) 0.0711(16) Uani 0.627(11) 1 d . U P A 1
H46B H 1.522363 -0.081523 0.122683 0.085 Uiso 0.627(11) 1 calc R . P A 1
C47 C 1.5435(6) -0.2401(4) 0.3391(2) 0.0459(17) Uani 0.76(2) 1 d . U P C 1
C48 C 1.5942(6) -0.1794(3) 0.3820(3) 0.071(2) Uani 0.76(2) 1 d G U P C 1
H48 H 1.600957 -0.121445 0.364799 0.085 Uiso 0.76(2) 1 calc R . P C 1
C49 C 1.6349(6) -0.2036(3) 0.4502(3) 0.078(2) Uani 0.76(2) 1 d G U P C 1
H49 H 1.669481 -0.162196 0.479547 0.094 Uiso 0.76(2) 1 calc R . P C 1
C50 C 1.6249(6) -0.2885(3) 0.4754(2) 0.067(2) Uani 0.76(2) 1 d G U P C 1
H50 H 1.652763 -0.305012 0.522032 0.08 Uiso 0.76(2) 1 calc R . P C 1
C51 C 1.5743(5) -0.3491(3) 0.4325(2) 0.063(2) Uani 0.76(2) 1 d G U P C 1
H51 H 1.567519 -0.407079 0.449771 0.076 Uiso 0.76(2) 1 calc R . P C 1
C52 C 1.5336(5) -0.3249(3) 0.3644(2) 0.0513(16) Uani 0.76(2) 1 d G U P C 1
H52 H 1.498995 -0.366329 0.335023 0.062 Uiso 0.76(2) 1 calc R . P C 1
C29B C 0.9524(8) 0.3479(7) 0.2887(3) 0.047(3) Uani 0.54(3) 1 d . U P B 2
C30B C 1.0020(8) 0.4120(8) 0.3286(4) 0.063(3) Uani 0.54(3) 1 d G U P B 2
H30B H 1.046616 0.44631 0.305667 0.076 Uiso 0.54(3) 1 calc R . P B 2
C31B C 0.9865(8) 0.4257(9) 0.4019(4) 0.068(3) Uani 0.54(3) 1 d G U P B 2
H31B H 1.020391 0.469455 0.429125 0.081 Uiso 0.54(3) 1 calc R . P B 2
C32B C 0.9213(9) 0.3754(10) 0.4354(3) 0.070(3) Uani 0.54(3) 1 d G U P B 2
H32B H 0.910608 0.384827 0.485535 0.084 Uiso 0.54(3) 1 calc R . P B 2
C33B C 0.8716(9) 0.3114(8) 0.3956(5) 0.067(3) Uani 0.54(3) 1 d G U P B 2
H33B H 0.827048 0.277053 0.418486 0.08 Uiso 0.54(3) 1 calc R . P B 2
C34B C 0.8872(9) 0.2977(7) 0.3222(5) 0.060(3) Uani 0.54(3) 1 d G U P B 2
H34B H 0.853272 0.253907 0.295027 0.072 Uiso 0.54(3) 1 calc R . P B 2
C35B C 1.4436(13) -0.3045(10) 0.1909(10) 0.037(4) Uani 0.44(5) 1 d . U P C 2
C40B C 1.4864(12) -0.3395(15) 0.1317(12) 0.075(8) Uani 0.44(5) 1 d G U P C 2
H40B H 1.543568 -0.315865 0.117861 0.09 Uiso 0.44(5) 1 calc R . P C 2
C39B C 1.4456(15) -0.4090(16) 0.0927(12) 0.082(8) Uani 0.44(5) 1 d G U P C 2
H39B H 1.474838 -0.432929 0.052178 0.098 Uiso 0.44(5) 1 calc R . P C 2
C38B C 1.3620(17) -0.4435(10) 0.1129(12) 0.065(5) Uani 0.44(5) 1 d G U P C 2
H38B H 1.334054 -0.491066 0.0862 0.078 Uiso 0.44(5) 1 calc R . P C 2
C37B C 1.3192(16) -0.4085(11) 0.1721(11) 0.076(6) Uani 0.44(5) 1 d G U P C 2
H37B H 1.262 -0.43214 0.185904 0.091 Uiso 0.44(5) 1 calc R . P C 2
C36B C 1.3600(15) -0.3390(12) 0.2111(9) 0.055(5) Uani 0.44(5) 1 d G U P C 2
H36B H 1.330729 -0.315076 0.251588 0.066 Uiso 0.44(5) 1 calc R . P C 2
C47B C 1.5224(16) -0.2497(15) 0.3420(8) 0.046(6) Uani 0.24(2) 1 d . U P C 2
C48B C 1.5661(15) -0.1932(12) 0.3930(10) 0.055(5) Uani 0.24(2) 1 d G U P C 2
H48B H 1.576972 -0.134239 0.379993 0.066 Uiso 0.24(2) 1 calc R . P C 2
C49B C 1.594(2) -0.2230(14) 0.4629(9) 0.091(8) Uani 0.24(2) 1 d G U P C 2
H49B H 1.623837 -0.184395 0.497748 0.109 Uiso 0.24(2) 1 calc R . P C 2
C50B C 1.578(2) -0.3093(15) 0.4819(8) 0.102(9) Uani 0.24(2) 1 d G U P C 2
H50B H 1.597107 -0.329655 0.529737 0.123 Uiso 0.24(2) 1 calc R . P C 2
C51B C 1.534(2) -0.3658(12) 0.4310(12) 0.095(9) Uani 0.24(2) 1 d G U P C 2
H51B H 1.523511 -0.42476 0.443971 0.113 Uiso 0.24(2) 1 calc R . P C 2
C52B C 1.5065(18) -0.3360(14) 0.3610(10) 0.081(8) Uani 0.24(2) 1 d G U P C 2
H52B H 1.476646 -0.374606 0.326216 0.098 Uiso 0.24(2) 1 calc R . P C 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C4 1.888(3) . ?
Si1 C17 1.881(4) . ?
Si1 C23 1.860(4) . ?
Si1 C29 1.941(8) . ?
Si1 C29B 1.868(6) . ?
Si2 C11 1.882(3) . ?
Si2 C41 1.882(3) . ?
Si2 C35 1.788(19) . ?
Si2 C47 1.868(3) . ?
Si2 C35B 1.932(12) . ?
Si2 C47B 1.897(13) . ?
O1 C1 1.221(4) . ?
O2 C7 1.217(4) . ?
O3 C8 1.210(4) . ?
O4 C14 1.219(4) . ?
C1 C2 1.486(4) . ?
C1 C14 1.518(5) . ?
C2 C3 1.387(5) . ?
C2 C15 1.409(4) . ?
C3 H3 0.95 . ?
C3 C4 1.404(4) . ?
C4 C5 1.393(5) . ?
C5 H5 0.95 . ?
C5 C6 1.384(5) . ?
C6 C7 1.485(4) . ?
C6 C15 1.409(4) . ?
C7 C8 1.516(5) . ?
C8 C9 1.487(4) . ?
C9 C10 1.379(5) . ?
C9 C16 1.408(4) . ?
C10 H10 0.95 . ?
C10 C11 1.405(4) . ?
C11 C12 1.392(4) . ?
C12 H12 0.95 . ?
C12 C13 1.387(5) . ?
C13 C14 1.485(4) . ?
C13 C16 1.412(4) . ?
C15 C16 1.462(4) . ?
C17 C18 1.380(5) . ?
C17 C22 1.398(5) . ?
C18 H18 0.95 . ?
C18 C19 1.376(6) . ?
C19 H19 0.95 . ?
C19 C20 1.355(7) . ?
C20 H20 0.95 . ?
C20 C21 1.369(6) . ?
C21 H21 0.95 . ?
C21 C22 1.378(6) . ?
C22 H22 0.95 . ?
C23 C24 1.396(5) . ?
C23 C28 1.379(6) . ?
C24 H24 0.95 . ?
C24 C25 1.384(6) . ?
C25 H25 0.95 . ?
C25 C26 1.349(7) . ?
C26 H26 0.95 . ?
C26 C27 1.373(7) . ?
C27 H27 0.95 . ?
C27 C28 1.387(7) . ?
C28 H28 0.95 . ?
C41 C42 1.39 . ?
C41 C46 1.39 . ?
C41 C42B 1.442(10) . ?
C41 C46B 1.362(8) . ?
C42 H42 0.95 . ?
C42 C43 1.39 . ?
C43 H43 0.95 . ?
C43 C44 1.39 . ?
C44 H44 0.95 . ?
C44 C45 1.39 . ?
C45 H45 0.95 . ?
C45 C46 1.39 . ?
C46 H46 0.95 . ?
C29 C34 1.39 . ?
C29 C30 1.39 . ?
C34 H34 0.95 . ?
C34 C33 1.39 . ?
C33 H33 0.95 . ?
C33 C32 1.39 . ?
C32 H32 0.95 . ?
C32 C31 1.39 . ?
C31 H31 0.95 . ?
C31 C30 1.39 . ?
C30 H30 0.95 . ?
C35 C36 1.400(15) . ?
C35 C40 1.395(13) . ?
C36 H36 0.95 . ?
C36 C37 1.414(13) . ?
C37 H37 0.95 . ?
C37 C38 1.394(16) . ?
C38 H38 0.95 . ?
C38 C39 1.28(2) . ?
C39 H39 0.95 . ?
C39 C40 1.406(13) . ?
C40 H40 0.95 . ?
C42B H42B 0.95 . ?
C42B C43B 1.427(11) . ?
C43B H43B 0.95 . ?
C43B C44B 1.319(12) . ?
C44B H44B 0.95 . ?
C44B C45B 1.393(12) . ?
C45B H45B 0.95 . ?
C45B C46B 1.374(10) . ?
C46B H46B 0.95 . ?
C47 C48 1.39 . ?
C47 C52 1.39 . ?
C48 H48 0.95 . ?
C48 C49 1.39 . ?
C49 H49 0.95 . ?
C49 C50 1.39 . ?
C50 H50 0.95 . ?
C50 C51 1.39 . ?
C51 H51 0.95 . ?
C51 C52 1.39 . ?
C52 H52 0.95 . ?
C29B C30B 1.39 . ?
C29B C34B 1.39 . ?
C30B H30B 0.95 . ?
C30B C31B 1.39 . ?
C31B H31B 0.95 . ?
C31B C32B 1.39 . ?
C32B H32B 0.95 . ?
C32B C33B 1.39 . ?
C33B H33B 0.95 . ?
C33B C34B 1.39 . ?
C34B H34B 0.95 . ?
C35B C40B 1.39 . ?
C35B C36B 1.39 . ?
C40B H40B 0.95 . ?
C40B C39B 1.39 . ?
C39B H39B 0.95 . ?
C39B C38B 1.39 . ?
C38B H38B 0.95 . ?
C38B C37B 1.39 . ?
C37B H37B 0.95 . ?
C37B C36B 1.39 . ?
C36B H36B 0.95 . ?
C47B C48B 1.39 . ?
C47B C52B 1.39 . ?
C48B H48B 0.95 . ?
C48B C49B 1.39 . ?
C49B H49B 0.95 . ?
C49B C50B 1.39 . ?
C50B H50B 0.95 . ?
C50B C51B 1.39 . ?
C51B H51B 0.95 . ?
C51B C52B 1.39 . ?
C52B H52B 0.95 . ?

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
C4 Si1 C29 106.3(4) . . ?
C17 Si1 C4 109.23(16) . . ?
C17 Si1 C29 117.6(4) . . ?
C23 Si1 C4 109.97(16) . . ?
C23 Si1 C17 109.19(16) . . ?
C23 Si1 C29 104.2(3) . . ?
C23 Si1 C29B 113.8(4) . . ?
C29B Si1 C4 107.1(3) . . ?
C29B Si1 C17 107.5(4) . . ?
C11 Si2 C41 104.25(16) . . ?
C11 Si2 C35B 105.5(6) . . ?
C11 Si2 C47B 109.7(7) . . ?
C41 Si2 C35B 114.8(6) . . ?
C41 Si2 C47B 117.4(7) . . ?
C35 Si2 C11 108.7(6) . . ?
C35 Si2 C41 108.4(7) . . ?
C35 Si2 C47 113.9(6) . . ?
C47 Si2 C11 114.1(3) . . ?
C47 Si2 C41 106.9(3) . . ?
C47B Si2 C35B 104.7(9) . . ?
O1 C1 C2 122.3(3) . . ?
O1 C1 C14 119.1(3) . . ?
C2 C1 C14 118.6(3) . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 C15 120.9(3) . . ?
C15 C2 C1 120.0(3) . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.2(3) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 Si1 120.8(2) . . ?
C5 C4 Si1 122.9(2) . . ?
C5 C4 C3 116.3(3) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 C4 122.5(3) . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C7 119.1(3) . . ?
C5 C6 C15 121.0(3) . . ?
C15 C6 C7 119.9(3) . . ?
O2 C7 C6 122.4(3) . . ?
O2 C7 C8 119.1(3) . . ?
C6 C7 C8 118.5(3) . . ?
O3 C8 C7 119.9(3) . . ?
O3 C8 C9 122.0(3) . . ?
C9 C8 C7 118.0(3) . . ?
C10 C9 C8 118.6(3) . . ?
C10 C9 C16 120.8(3) . . ?
C16 C9 C8 120.6(3) . . ?
C9 C10 H10 118.7 . . ?
C9 C10 C11 122.6(3) . . ?
C11 C10 H10 118.7 . . ?
C10 C11 Si2 117.0(2) . . ?
C12 C11 Si2 126.2(2) . . ?
C12 C11 C10 116.4(3) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.2(3) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 C14 119.7(3) . . ?
C12 C13 C16 121.1(3) . . ?
C16 C13 C14 119.2(3) . . ?
O4 C14 C1 118.6(3) . . ?
O4 C14 C13 122.6(3) . . ?
C13 C14 C1 118.8(3) . . ?
C2 C15 C16 121.1(3) . . ?
C6 C15 C2 117.0(3) . . ?
C6 C15 C16 121.9(3) . . ?
C9 C16 C13 117.0(3) . . ?
C9 C16 C15 120.7(3) . . ?
C13 C16 C15 122.3(3) . . ?
C18 C17 Si1 121.6(3) . . ?
C18 C17 C22 116.9(4) . . ?
C22 C17 Si1 121.3(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(4) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(4) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120 . . ?
C19 C20 C21 120.0(4) . . ?
C21 C20 H20 120 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(4) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 H22 119.3 . . ?
C21 C22 C17 121.3(4) . . ?
C21 C22 H22 119.3 . . ?
C24 C23 Si1 120.0(3) . . ?
C28 C23 Si1 123.3(3) . . ?
C28 C23 C24 116.5(4) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.6(4) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120 . . ?
C25 C26 C27 120.0(4) . . ?
C27 C26 H26 120 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(5) . . ?
C28 C27 H27 120.1 . . ?
C23 C28 C27 121.8(4) . . ?
C23 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C42 C41 Si2 123.3(3) . . ?
C42 C41 C46 120 . . ?
C46 C41 Si2 116.3(3) . . ?
C42B C41 Si2 117.2(4) . . ?
C46B C41 Si2 125.6(4) . . ?
C46B C41 C42B 116.8(5) . . ?
C41 C42 H42 120 . . ?
C43 C42 C41 120 . . ?
C43 C42 H42 120 . . ?
C42 C43 H43 120 . . ?
C42 C43 C44 120 . . ?
C44 C43 H43 120 . . ?
C43 C44 H44 120 . . ?
C45 C44 C43 120 . . ?
C45 C44 H44 120 . . ?
C44 C45 H45 120 . . ?
C44 C45 C46 120 . . ?
C46 C45 H45 120 . . ?
C41 C46 H46 120 . . ?
C45 C46 C41 120 . . ?
C45 C46 H46 120 . . ?
C34 C29 Si1 121.0(5) . . ?
C34 C29 C30 120 . . ?
C30 C29 Si1 118.1(5) . . ?
C29 C34 H34 120 . . ?
C29 C34 C33 120 . . ?
C33 C34 H34 120 . . ?
C34 C33 H33 120 . . ?
C32 C33 C34 120 . . ?
C32 C33 H33 120 . . ?
C33 C32 H32 120 . . ?
C31 C32 C33 120 . . ?
C31 C32 H32 120 . . ?
C32 C31 H31 120 . . ?
C30 C31 C32 120 . . ?
C30 C31 H31 120 . . ?
C29 C30 H30 120 . . ?
C31 C30 C29 120 . . ?
C31 C30 H30 120 . . ?
C36 C35 Si2 121.5(12) . . ?
C40 C35 Si2 126.7(13) . . ?
C40 C35 C36 111.8(14) . . ?
C35 C36 H36 117.3 . . ?
C35 C36 C37 125.5(14) . . ?
C37 C36 H36 117.3 . . ?
C36 C37 H37 121.8 . . ?
C38 C37 C36 116.4(12) . . ?
C38 C37 H37 121.8 . . ?
C37 C38 H38 119.4 . . ?
C39 C38 C37 121.1(8) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 H39 119.1 . . ?
C38 C39 C40 121.7(11) . . ?
C40 C39 H39 119.1 . . ?
C35 C40 C39 123.4(14) . . ?
C35 C40 H40 118.3 . . ?
C39 C40 H40 118.3 . . ?
C41 C42B H42B 120.5 . . ?
C43B C42B C41 119.0(7) . . ?
C43B C42B H42B 120.5 . . ?
C42B C43B H43B 120 . . ?
C44B C43B C42B 119.9(9) . . ?
C44B C43B H43B 120 . . ?
C43B C44B H44B 118.9 . . ?
C43B C44B C45B 122.2(8) . . ?
C45B C44B H44B 118.9 . . ?
C44B C45B H45B 120.8 . . ?
C46B C45B C44B 118.4(8) . . ?
C46B C45B H45B 120.8 . . ?
C41 C46B C45B 123.3(7) . . ?
C41 C46B H46B 118.3 . . ?
C45B C46B H46B 118.3 . . ?
C48 C47 Si2 118.3(3) . . ?
C48 C47 C52 120 . . ?
C52 C47 Si2 121.5(3) . . ?
C47 C48 H48 120 . . ?
C49 C48 C47 120 . . ?
C49 C48 H48 120 . . ?
C48 C49 H49 120 . . ?
C48 C49 C50 120 . . ?
C50 C49 H49 120 . . ?
C49 C50 H50 120 . . ?
C49 C50 C51 120 . . ?
C51 C50 H50 120 . . ?
C50 C51 H51 120 . . ?
C52 C51 C50 120 . . ?
C52 C51 H51 120 . . ?
C47 C52 H52 120 . . ?
C51 C52 C47 120 . . ?
C51 C52 H52 120 . . ?
C30B C29B Si1 123.9(5) . . ?
C30B C29B C34B 120 . . ?
C34B C29B Si1 115.6(5) . . ?
C29B C30B H30B 120 . . ?
C31B C30B C29B 120 . . ?
C31B C30B H30B 120 . . ?
C30B C31B H31B 120 . . ?
C30B C31B C32B 120 . . ?
C32B C31B H31B 120 . . ?
C31B C32B H32B 120 . . ?
C33B C32B C31B 120 . . ?
C33B C32B H32B 120 . . ?
C32B C33B H33B 120 . . ?
C34B C33B C32B 120 . . ?
C34B C33B H33B 120 . . ?
C29B C34B H34B 120 . . ?
C33B C34B C29B 120 . . ?
C33B C34B H34B 120 . . ?
C40B C35B Si2 121.4(9) . . ?
C40B C35B C36B 120 . . ?
C36B C35B Si2 118.6(9) . . ?
C35B C40B H40B 120 . . ?
C35B C40B C39B 120 . . ?
C39B C40B H40B 120 . . ?
C40B C39B H39B 120 . . ?
C40B C39B C38B 120 . . ?
C38B C39B H39B 120 . . ?
C39B C38B H38B 120 . . ?
C37B C38B C39B 120 . . ?
C37B C38B H38B 120 . . ?
C38B C37B H37B 120 . . ?
C38B C37B C36B 120 . . ?
C36B C37B H37B 120 . . ?
C35B C36B H36B 120 . . ?
C37B C36B C35B 120 . . ?
C37B C36B H36B 120 . . ?
C48B C47B Si2 117.1(11) . . ?
C48B C47B C52B 120 . . ?
C52B C47B Si2 122.7(11) . . ?
C47B C48B H48B 120 . . ?
C49B C48B C47B 120 . . ?
C49B C48B H48B 120 . . ?
C48B C49B H49B 120 . . ?
C48B C49B C50B 120 . . ?
C50B C49B H49B 120 . . ?
C49B C50B H50B 120 . . ?
C51B C50B C49B 120 . . ?
C51B C50B H50B 120 . . ?
C50B C51B H51B 120 . . ?
C50B C51B C52B 120 . . ?
C52B C51B H51B 120 . . ?
C47B C52B H52B 120 . . ?
C51B C52B C47B 120 . . ?
C51B C52B H52B 120 . . ?

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 C4 C5 C6 177.5(3) . . . . ?
Si1 C17 C18 C19 -174.9(4) . . . . ?
Si1 C17 C22 C21 175.4(3) . . . . ?
Si1 C23 C24 C25 -174.3(3) . . . . ?
Si1 C23 C28 C27 174.6(4) . . . . ?
Si1 C29 C34 C33 169.1(8) . . . . ?
Si1 C29 C30 C31 -169.4(8) . . . . ?
Si1 C29B C30B C31B -172.0(8) . . . . ?
Si1 C29B C34B C33B 172.6(7) . . . . ?
Si2 C11 C12 C13 172.4(3) . . . . ?
Si2 C41 C42 C43 172.4(4) . . . . ?
Si2 C41 C46 C45 -172.9(3) . . . . ?
Si2 C41 C42B C43B -179.2(7) . . . . ?
Si2 C41 C46B C45B 179.4(6) . . . . ?
Si2 C35 C36 C37 -179.9(14) . . . . ?
Si2 C35 C40 C39 -178.8(13) . . . . ?
Si2 C47 C48 C49 -176.1(5) . . . . ?
Si2 C47 C52 C51 176.0(5) . . . . ?
Si2 C35B C40B C39B -178.8(13) . . . . ?
Si2 C35B C36B C37B 178.8(13) . . . . ?
Si2 C47B C48B C49B -174.6(15) . . . . ?
Si2 C47B C52B C51B 174.3(16) . . . . ?
O1 C1 C2 C3 -1.8(6) . . . . ?
O1 C1 C2 C15 178.3(4) . . . . ?
O1 C1 C14 O4 1.1(5) . . . . ?
O1 C1 C14 C13 -178.8(4) . . . . ?
O2 C7 C8 O3 5.9(6) . . . . ?
O2 C7 C8 C9 -175.9(3) . . . . ?
O3 C8 C9 C10 -7.0(5) . . . . ?
O3 C8 C9 C16 170.5(3) . . . . ?
C1 C2 C3 C4 -179.9(3) . . . . ?
C1 C2 C15 C6 -179.5(3) . . . . ?
C1 C2 C15 C16 2.0(5) . . . . ?
C2 C1 C14 O4 -177.7(3) . . . . ?
C2 C1 C14 C13 2.4(5) . . . . ?
C2 C3 C4 Si1 -178.2(3) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C2 C15 C16 C9 179.1(3) . . . . ?
C2 C15 C16 C13 -0.5(5) . . . . ?
C3 C2 C15 C6 0.6(5) . . . . ?
C3 C2 C15 C16 -177.9(3) . . . . ?
C3 C4 C5 C6 -0.7(5) . . . . ?
C4 Si1 C17 C18 -151.9(3) . . . . ?
C4 Si1 C17 C22 33.7(4) . . . . ?
C4 Si1 C23 C24 -148.8(3) . . . . ?
C4 Si1 C23 C28 36.4(4) . . . . ?
C4 Si1 C29B C30B 89.5(5) . . . . ?
C4 Si1 C29B C34B -82.8(5) . . . . ?
C4 C5 C6 C7 -178.6(3) . . . . ?
C4 C5 C6 C15 1.4(5) . . . . ?
C5 C6 C7 O2 1.0(6) . . . . ?
C5 C6 C7 C8 179.6(3) . . . . ?
C5 C6 C15 C2 -1.3(5) . . . . ?
C5 C6 C15 C16 177.2(3) . . . . ?
C6 C7 C8 O3 -172.8(3) . . . . ?
C6 C7 C8 C9 5.4(5) . . . . ?
C6 C15 C16 C9 0.7(5) . . . . ?
C6 C15 C16 C13 -179.0(3) . . . . ?
C7 C6 C15 C2 178.7(3) . . . . ?
C7 C6 C15 C16 -2.8(5) . . . . ?
C7 C8 C9 C10 174.7(3) . . . . ?
C7 C8 C9 C16 -7.7(5) . . . . ?
C8 C9 C10 C11 174.3(3) . . . . ?
C8 C9 C16 C13 -175.6(3) . . . . ?
C8 C9 C16 C15 4.7(5) . . . . ?
C9 C10 C11 Si2 -170.9(3) . . . . ?
C9 C10 C11 C12 2.3(5) . . . . ?
C10 C9 C16 C13 1.9(5) . . . . ?
C10 C9 C16 C15 -177.8(3) . . . . ?
C10 C11 C12 C13 -0.1(5) . . . . ?
C11 Si2 C41 C42 172.8(6) . . . . ?
C11 Si2 C41 C46 -14.6(5) . . . . ?
C11 Si2 C41 C42B 133.9(5) . . . . ?
C11 Si2 C41 C46B -38.3(6) . . . . ?
C11 Si2 C35 C36 -61.2(13) . . . . ?
C11 Si2 C35 C40 118.1(12) . . . . ?
C11 Si2 C47 C48 -68.5(3) . . . . ?
C11 Si2 C47 C52 115.4(3) . . . . ?
C11 Si2 C47B C48B -70.5(11) . . . . ?
C11 Si2 C47B C52B 115.1(10) . . . . ?
C11 C12 C13 C14 178.8(3) . . . . ?
C11 C12 C13 C16 -1.1(5) . . . . ?
C12 C13 C14 O4 -0.7(5) . . . . ?
C12 C13 C14 C1 179.2(3) . . . . ?
C12 C13 C16 C9 0.2(5) . . . . ?
C12 C13 C16 C15 179.9(3) . . . . ?
C14 C1 C2 C3 177.0(3) . . . . ?
C14 C1 C2 C15 -2.9(5) . . . . ?
C14 C13 C16 C9 -179.7(3) . . . . ?
C14 C13 C16 C15 0.0(5) . . . . ?
C15 C2 C3 C4 0.0(5) . . . . ?
C15 C6 C7 O2 -179.0(4) . . . . ?
C15 C6 C7 C8 -0.4(5) . . . . ?
C16 C9 C10 C11 -3.3(5) . . . . ?
C16 C13 C14 O4 179.1(3) . . . . ?
C16 C13 C14 C1 -1.0(5) . . . . ?
C17 Si1 C4 C3 107.0(3) . . . . ?
C17 Si1 C4 C5 -71.1(3) . . . . ?
C17 Si1 C23 C24 -29.0(3) . . . . ?
C17 Si1 C23 C28 156.3(3) . . . . ?
C17 Si1 C29B C30B -27.7(6) . . . . ?
C17 Si1 C29B C34B 160.0(4) . . . . ?
C17 C18 C19 C20 -0.2(9) . . . . ?
C18 C17 C22 C21 0.8(6) . . . . ?
C18 C19 C20 C21 0.2(9) . . . . ?
C19 C20 C21 C22 0.2(8) . . . . ?
C20 C21 C22 C17 -0.7(7) . . . . ?
C22 C17 C18 C19 -0.4(7) . . . . ?
C23 Si1 C4 C3 -133.2(3) . . . . ?
C23 Si1 C4 C5 48.7(3) . . . . ?
C23 Si1 C17 C18 87.8(4) . . . . ?
C23 Si1 C17 C22 -86.5(3) . . . . ?
C23 Si1 C29B C30B -148.8(5) . . . . ?
C23 Si1 C29B C34B 38.9(5) . . . . ?
C23 C24 C25 C26 -0.8(6) . . . . ?
C24 C23 C28 C27 -0.3(6) . . . . ?
C24 C25 C26 C27 0.3(7) . . . . ?
C25 C26 C27 C28 0.1(8) . . . . ?
C26 C27 C28 C23 -0.1(8) . . . . ?
C28 C23 C24 C25 0.8(6) . . . . ?
C41 Si2 C11 C10 69.1(3) . . . . ?
C41 Si2 C11 C12 -103.4(3) . . . . ?
C41 Si2 C35 C36 -173.9(10) . . . . ?
C41 Si2 C35 C40 5.4(14) . . . . ?
C41 Si2 C47 C48 46.2(3) . . . . ?
C41 Si2 C47 C52 -129.9(3) . . . . ?
C41 Si2 C47B C48B 48.2(13) . . . . ?
C41 Si2 C47B C52B -126.3(9) . . . . ?
C41 C42 C43 C44 0 . . . . ?
C41 C42B C43B C44B 1.8(14) . . . . ?
C42 C41 C46 C45 0 . . . . ?
C42 C43 C44 C45 0 . . . . ?
C43 C44 C45 C46 0 . . . . ?
C44 C45 C46 C41 0 . . . . ?
C46 C41 C42 C43 0 . . . . ?
C29 Si1 C4 C3 -20.9(5) . . . . ?
C29 Si1 C4 C5 161.0(5) . . . . ?
C29 Si1 C17 C18 -30.7(5) . . . . ?
C29 Si1 C17 C22 155.0(5) . . . . ?
C29 Si1 C23 C24 97.5(5) . . . . ?
C29 Si1 C23 C28 -77.2(5) . . . . ?
C29 C34 C33 C32 0 . . . . ?
C34 C29 C30 C31 0 . . . . ?
C34 C33 C32 C31 0 . . . . ?
C33 C32 C31 C30 0 . . . . ?
C32 C31 C30 C29 0 . . . . ?
C30 C29 C34 C33 0 . . . . ?
C35 Si2 C11 C10 -46.3(7) . . . . ?
C35 Si2 C11 C12 141.2(7) . . . . ?
C35 Si2 C41 C42B -110.5(8) . . . . ?
C35 Si2 C41 C46B 77.3(8) . . . . ?
C35 Si2 C47 C48 165.9(7) . . . . ?
C35 Si2 C47 C52 -10.2(8) . . . . ?
C35 C36 C37 C38 -0.8(16) . . . . ?
C36 C35 C40 C39 0.7(13) . . . . ?
C36 C37 C38 C39 -0.4(14) . . . . ?
C37 C38 C39 C40 1.7(15) . . . . ?
C38 C39 C40 C35 -1.9(15) . . . . ?
C40 C35 C36 C37 0.6(14) . . . . ?
C42B C41 C46B C45B 7.2(10) . . . . ?
C42B C43B C44B C45B 2.1(16) . . . . ?
C43B C44B C45B C46B -1.5(14) . . . . ?
C44B C45B C46B C41 -3.5(12) . . . . ?
C46B C41 C42B C43B -6.3(10) . . . . ?
C47 Si2 C11 C10 -174.7(3) . . . . ?
C47 Si2 C11 C12 12.8(4) . . . . ?
C47 Si2 C41 C42B 12.7(6) . . . . ?
C47 Si2 C41 C46B -159.5(6) . . . . ?
C47 Si2 C35 C36 67.2(13) . . . . ?
C47 Si2 C35 C40 -113.4(12) . . . . ?
C47 C48 C49 C50 0 . . . . ?
C48 C47 C52 C51 0 . . . . ?
C48 C49 C50 C51 0 . . . . ?
C49 C50 C51 C52 0 . . . . ?
C50 C51 C52 C47 0 . . . . ?
C52 C47 C48 C49 0 . . . . ?
C29B Si1 C4 C3 -9.1(5) . . . . ?
C29B Si1 C4 C5 172.8(5) . . . . ?
C29B Si1 C17 C18 -36.1(5) . . . . ?
C29B Si1 C17 C22 149.6(5) . . . . ?
C29B Si1 C23 C24 91.0(5) . . . . ?
C29B Si1 C23 C28 -83.7(5) . . . . ?
C29B C30B C31B C32B 0 . . . . ?
C30B C29B C34B C33B 0 . . . . ?
C30B C31B C32B C33B 0 . . . . ?
C31B C32B C33B C34B 0 . . . . ?
C32B C33B C34B C29B 0 . . . . ?
C34B C29B C30B C31B 0 . . . . ?
C35B Si2 C11 C10 -52.2(7) . . . . ?
C35B Si2 C11 C12 135.3(7) . . . . ?
C35B Si2 C41 C42 -72.4(9) . . . . ?
C35B Si2 C41 C46 100.3(8) . . . . ?
C35B Si2 C47B C48B 176.8(11) . . . . ?
C35B Si2 C47B C52B 2.4(13) . . . . ?
C35B C40B C39B C38B 0 . . . . ?
C40B C35B C36B C37B 0 . . . . ?
C40B C39B C38B C37B 0 . . . . ?
C39B C38B C37B C36B 0 . . . . ?
C38B C37B C36B C35B 0 . . . . ?
C36B C35B C40B C39B 0 . . . . ?
C47B Si2 C11 C10 -164.4(8) . . . . ?
C47B Si2 C11 C12 23.1(8) . . . . ?
C47B Si2 C41 C42 51.2(10) . . . . ?
C47B Si2 C41 C46 -136.1(9) . . . . ?
C47B C48B C49B C50B 0 . . . . ?
C48B C47B C52B C51B 0 . . . . ?
C48B C49B C50B C51B 0 . . . . ?
C49B C50B C51B C52B 0 . . . . ?
C50B C51B C52B C47B 0 . . . . ?
C52B C47B C48B C49B 0 . . . . ?



# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_exptl_crystal_recrystallization_method 'Vapour deposition'
####################################################################### 
# 
# 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_a20200032_jmm213tris4
_database_code_depnum_ccdc_archive 'CCDC 1998195'
loop_
_audit_author_name
_audit_author_address
'Leire San Felices Gallego'
;University of Basque Country, EHU
Spain
;
_audit_update_record             
;
2020-04-21 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

_audit_creation_date             2020-03-18T17:29:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C90 H158 N4 Si18'
_chemical_formula_sum            'C90 H158 N4 Si18'
_chemical_formula_weight         1801.81

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   43.6057(12)
_cell_length_b                   8.5663(2)
_cell_length_c                   33.2570(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.568(3)
_cell_angle_gamma                90
_cell_volume                     12170.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.01(10)
_cell_measurement_reflns_used    12899
_cell_measurement_theta_min      3.701
_cell_measurement_theta_max      74.392

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.589
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.069
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.983
_exptl_crystal_F_000             3912
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-28 -1 0 0.0318
1 6 1 0.2901
28 1 0 0.0466
3 0 -11 0.041
-3 0 11 0.0279
6 -5 -2 0.2775


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.049
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_T_max  0.876

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_ambient_temperature      150.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  'Multilayer optics'
_diffrn_source_voltage           50
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_radiation_probe          x-ray
_diffrn_detector_area_resol_mean 5.2012
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0020231
_diffrn_orient_matrix_ub_12      0.1566461
_diffrn_orient_matrix_ub_13      0.023192
_diffrn_orient_matrix_ub_21      -0.0001569
_diffrn_orient_matrix_ub_22      -0.0879436
_diffrn_orient_matrix_ub_23      0.0403554
_diffrn_orient_matrix_ub_31      0.0359945
_diffrn_orient_matrix_ub_32      -0.0091061
_diffrn_orient_matrix_ub_33      0.0083398
_diffrn_measurement_device       'four-circleκ-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0907
_diffrn_reflns_number            43494
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         3.728
_diffrn_reflns_theta_max         68.987
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             11316
_reflns_number_gt                8597
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -111.00 -10.00   1.00    3.00    --  -42.13 -77.00  90.00  101
  2  ω     -4.00  30.00   1.00    3.00    --  -42.13  57.00 -30.00   34
  3  ω     -9.00  66.00   1.00    3.00    --   42.13 -99.00 -60.00   75
  4  ω     46.00  77.00   1.00   12.00    --  107.93 -45.00 -60.00   31
  5  ω     35.00  75.00   1.00   12.00    --  107.93 -45.00 -90.00   40
  6  ω     37.00 117.00   1.00   12.00    --  107.93-125.00 120.00   80
  7  ω     38.00  65.00   1.00   12.00    --  107.93 -45.00-120.00   27
  8  ω     35.00 114.00   1.00   12.00    --  107.93-125.00 -90.00   79
  9  ω     47.00  73.00   1.00   12.00    --  107.93 -45.00 -30.00   26
 10  ω     34.00  60.00   1.00   12.00    --  107.93 -30.00-180.00   26
 11  ω     64.00 108.00   1.00   12.00    --  107.93 -94.00 -60.00   44
 12  ω     47.00 158.00   1.00   12.00    --  107.93   0.00  60.00  111
 13  ω    -64.00  20.00   1.00    3.00    --  -42.13  38.00-120.00   84
 14  ω     72.00  98.00   1.00    3.00    --   42.13-125.00  30.00   26
 15  ω      6.00  63.00   1.00    3.00    --   42.13-125.00  60.00   57
 16  ω     41.00  72.00   1.00   12.00    --  107.93 -45.00-150.00   31
 17  ω     56.00  84.00   1.00   12.00    --  107.93 -77.00   0.00   28
 18  ω     44.00  71.00   1.00   12.00    --  107.93 -45.00   0.00   27
 19  ω     40.00  65.00   1.00   12.00    --  107.93 -45.00 120.00   25
 20  ω     56.00  98.00   1.00   12.00    --  107.93 -94.00 150.00   42
 21  ω     39.00  65.00   1.00   12.00    --  107.93 -45.00 150.00   26
 22  ω     42.00  68.00   1.00   12.00    --  107.93 -77.00 -90.00   26
 23  ω     37.00  74.00   1.00   12.00    --  107.93 -45.00  60.00   37
 24  ω    116.00 141.00   1.00   12.00    --  107.93 -77.00   0.00   25
 25  ω     92.00 118.00   1.00   12.00    --  107.93-125.00   0.00   26
 26  ω     77.00 105.00   1.00   12.00    --  107.93  77.00-180.00   28
 27  ω     45.00  74.00   1.00   12.00    --  107.93 -45.00  90.00   29
 28  ω     36.00 109.00   1.00   12.00    --  107.93   0.00   0.00   73
;


#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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.
 shelx_SHELXL_version_number            2018/3

 In the asymmetric unit there are a half of a molecule coinciding with
 the molecule of interest. These molecules have a high degree of
 disorder and part of them. The disorder has been modeled with variable
 populations and some distances and angles have been restricted as
 well as some ellipsoids of the atoms involved.


 There is a highly disorganized crystallization solvent. It has not been
 possible to model, so the unassigned electronic density has been eliminated
 by performing a SQUEEZE using the PLATON program. The volume and electron
 values corresponding to the removed density are shown below.

Total solvent accessible volume / cell = 934.1 Ang³ [7.7%]
Total electron count / cell = 192.4

gridding: (240,48,180)
Void #Grid points Vol/A³ Vol/%  Centre of mass (frac)   Eigenvectors (frac)
   1 1235     7.2   0.1  ( 0.000, 0.333, 0.750)  1  ( 0.000, 1.000, 0.000)
                                                 2  ( 0.317, 0.000, 0.948)
                                                 3  ( 0.948, 0.000,-0.317)
   2 1235     7.2   0.1  ( 0.000, 0.667, 0.250)  1  ( 0.000, 1.000, 0.000)
                                                 2  ( 0.317, 0.000, 0.948)
                                                 3  ( 0.948, 0.000,-0.317)
   3 8551   226.3   1.9  ( 0.250, 0.250, 0.500)  1  (-0.004, 0.995, 0.104)
                                                 2  ( 0.072,-0.103, 0.992)
                                                 3  ( 0.997, 0.011,-0.072)
   438551   226.3   1.9  ( 0.250, 0.750, 0.000)  1  ( 0.004, 0.995,-0.104)
                                                 2  ( 0.072, 0.103, 0.992)
                                                 3  ( 0.997,-0.011,-0.072)
   5 1235     7.2   0.1  ( 0.500, 0.167, 0.250)  1  ( 0.000, 1.000, 0.000)
                                                 2  ( 0.317, 0.000, 0.948)
                                                 3  ( 0.948, 0.000,-0.317)
   6 1235     7.2   0.1  ( 0.500, 0.833, 0.750)  1  ( 0.000, 1.000, 0.000)
                                                 2  ( 0.317, 0.000, 0.948)
                                                 3  ( 0.948, 0.000,-0.317)
   738551   226.3   1.9  ( 0.750, 0.250, 0.000)  1  ( 0.004, 0.995,-0.104)
                                                 2  ( 0.072, 0.103, 0.992)
                                                 3  ( 0.997,-0.011,-0.072)
   838551   226.3   1.9  ( 0.750, 0.750, 0.500)  1  (-0.004, 0.995, 0.104)
                                                 2  ( 0.072,-0.103, 0.992)
                                                 3  ( 0.997, 0.011,-0.072)

Void  Vol/Ang³  #Electrons
   1        7.2          0.0
   2        7.2          0.0
   3      226.3         48.1
   4      226.3         48.1
   5        7.2          0.0
   6        7.2          0.0
   7      226.3         48.1
   8      226.3         48.1


loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
  1  0.000  0.333  0.750    7.2   0.0  ?
  2  0.000  0.667  0.250    7.2   0.0  ?
  3  0.250  0.250  0.500  226.3  48.1  ?
  4  0.250  0.750  0.000  226.3  48.1  ?
  5  0.500  0.167  0.250    7.2   0.0  ?
  6  0.500  0.833  0.750    7.2   0.0  ?
  7  0.750  0.250  0.000  226.3  48.1  ?
  8  0.750  0.750  0.500  226.3  48.1  ?

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1398P)²+42.7895P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11316
_refine_ls_number_parameters     643
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0933
_refine_ls_wR_factor_ref         0.2693
_refine_ls_wR_factor_gt          0.2494
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.34
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.078

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.58944(3) 0.70567(13) 0.32988(4) 0.0462(3) Uani 1 1 d . . . . .
Si2 Si 0.62707(4) 0.90270(18) 0.33330(6) 0.0770(5) Uani 1 1 d . . . . .
Si3 Si 0.57809(4) 0.5730(2) 0.26668(4) 0.0661(4) Uani 1 1 d . . . . .
Si4 Si 0.54445(4) 0.7928(2) 0.35179(5) 0.0742(5) Uani 1 1 d . . . . .
Si5 Si 0.59208(7) -0.1903(3) 0.59366(10) 0.0373(6) Uani 0.508(3) 1 d . . P A 1
Si5B Si 0.58578(8) -0.2273(3) 0.57535(11) 0.0422(7) Uani 0.492(3) 1 d . . P A 2
Si6 Si 0.53725(6) -0.1524(3) 0.57713(10) 0.0600(8) Uani 0.508(3) 1 d . . P A 1
Si6B Si 0.53961(8) -0.3267(5) 0.53457(10) 0.0729(10) Uani 0.492(3) 1 d . . P A
2
Si7 Si 0.60438(9) -0.4356(3) 0.57065(13) 0.0663(9) Uani 0.508(3) 1 d . . P A 1
Si7B Si 0.62448(11) -0.4178(4) 0.59124(17) 0.0922(13) Uani 0.492(3) 1 d D . P A
2
Si8 Si 0.61177(7) -0.1142(4) 0.66135(9) 0.0511(7) Uani 0.508(3) 1 d . . P A 1
Si8B Si 0.57518(7) -0.0886(4) 0.63166(8) 0.0621(8) Uani 0.492(3) 1 d . . P A 2
Si9 Si 0.74905(2) 0.03685(14) 0.65447(3) 0.0396(3) Uani 1 1 d . . . . .
N1 N 0.66538(6) 0.1603(3) 0.51284(9) 0.0312(6) Uani 1 1 d . . . . .
N2 N 0.66567(6) 0.3278(3) 0.43975(8) 0.0293(6) Uani 1 1 d . . . . .
C1 C 0.60975(8) 0.3425(4) 0.42676(11) 0.0354(8) Uani 1 1 d . . . . .
C2 C 0.58206(9) 0.2918(5) 0.43655(13) 0.0446(9) Uani 1 1 d . . . . .
H2 H 0.562703 0.326872 0.420697 0.053 Uiso 1 1 calc R . . . .
C3 C 0.58203(9) 0.1893(5) 0.46950(13) 0.0435(9) Uani 1 1 d . . . . .
H3 H 0.562563 0.152765 0.474509 0.052 Uiso 1 1 calc R . . . .
C4 C 0.60920(8) 0.1400(4) 0.49473(12) 0.0352(8) Uani 1 1 d . . . . .
C5 C 0.63848(8) 0.1951(4) 0.48627(11) 0.0308(7) Uani 1 1 d . . . . .
C6 C 0.69184(8) 0.2089(4) 0.50295(10) 0.0298(7) Uani 1 1 d . . . . .
C7 C 0.72147(8) 0.1839(4) 0.53242(10) 0.0309(7) Uani 1 1 d . . . . .
C8 C 0.72169(8) 0.1299(4) 0.57203(10) 0.0335(7) Uani 1 1 d . . . . .
H8 H 0.702311 0.109158 0.579872 0.04 Uiso 1 1 calc R . . . .
C9 C 0.74949(8) 0.1054(4) 0.60057(10) 0.0326(7) Uani 1 1 d . . . . .
C10 C 0.77761(8) 0.1316(4) 0.58739(10) 0.0328(7) Uani 1 1 d . . . . .
H10 H 0.796874 0.110748 0.605678 0.039 Uiso 1 1 calc R . . . .
C11 C 0.77807(8) 0.1873(4) 0.54815(10) 0.0291(7) Uani 1 1 d . . . . .
C12 C 0.75003(8) 0.2184(4) 0.52019(10) 0.0294(7) Uani 1 1 d . . . . .
C13 C 0.69198(8) 0.2833(4) 0.46466(10) 0.0292(7) Uani 1 1 d . . . . .
C14 C 0.63853(8) 0.2892(4) 0.45100(10) 0.0298(7) Uani 1 1 d . . . . .
C15 C 0.60843(8) 0.4522(5) 0.39400(11) 0.0371(8) Uani 1 1 d . . . . .
C16 C 0.60345(9) 0.5510(5) 0.36767(12) 0.0414(9) Uani 1 1 d . . . . .
C17 C 0.6510(2) 0.9058(10) 0.3855(3) 0.122(3) Uani 1 1 d . . . . .
H17A H 0.637354 0.920084 0.405325 0.182 Uiso 1 1 calc GR . . . .
H17B H 0.66597 0.992112 0.387945 0.182 Uiso 1 1 calc GR . . . .
H17C H 0.662301 0.806836 0.390961 0.182 Uiso 1 1 calc GR . . . .
C18 C 0.65122(18) 0.8676(9) 0.2936(2) 0.096(2) Uani 1 1 d . . . . .
H18A H 0.660392 0.762852 0.297233 0.143 Uiso 1 1 calc GR . . . .
H18B H 0.667991 0.945495 0.296578 0.143 Uiso 1 1 calc GR . . . .
H18C H 0.637942 0.876119 0.266176 0.143 Uiso 1 1 calc GR . . . .
C19 C 0.6074(3) 1.0977(8) 0.3250(3) 0.136(4) Uani 1 1 d . . . . .
H19A H 0.596754 1.107538 0.296276 0.203 Uiso 1 1 calc GR . . . .
H19B H 0.623142 1.180449 0.331744 0.203 Uiso 1 1 calc GR . . . .
H19C H 0.592093 1.107245 0.342797 0.203 Uiso 1 1 calc GR . . . .
C20 C 0.61485(17) 0.4808(10) 0.2575(3) 0.108(3) Uani 1 1 d . U . . .
H20A H 0.628888 0.561845 0.250829 0.162 Uiso 1 1 calc GR . . . .
H20B H 0.609799 0.407108 0.234597 0.162 Uiso 1 1 calc GR . . . .
H20C H 0.625166 0.425072 0.282278 0.162 Uiso 1 1 calc GR . . . .
C21 C 0.5623(2) 0.7084(14) 0.2243(2) 0.152(5) Uani 1 1 d . . . . .
H21A H 0.578124 0.787254 0.221915 0.229 Uiso 1 1 calc GR . . . .
H21B H 0.543542 0.75979 0.229915 0.229 Uiso 1 1 calc GR . . . .
H21C H 0.556889 0.649768 0.198517 0.229 Uiso 1 1 calc GR . . . .
C22 C 0.54865(16) 0.4169(8) 0.2693(2) 0.088(2) Uani 1 1 d . . . . .
H22A H 0.557568 0.340577 0.290376 0.132 Uiso 1 1 calc GR . . . .
H22B H 0.543057 0.364649 0.242632 0.132 Uiso 1 1 calc GR . . . .
H22C H 0.529881 0.463627 0.276304 0.132 Uiso 1 1 calc GR . . . .
C23 C 0.5575(3) 0.8769(17) 0.4038(3) 0.185(6) Uani 1 1 d . U . . .
H23A H 0.577074 0.826842 0.417266 0.278 Uiso 1 1 calc GR . . . .
H23B H 0.541397 0.858845 0.420024 0.278 Uiso 1 1 calc GR . . . .
H23C H 0.560898 0.989331 0.401521 0.278 Uiso 1 1 calc GR . . . .
C24 C 0.5231(2) 0.9446(11) 0.3163(4) 0.139(4) Uani 1 1 d . U . . .
H24A H 0.53401 1.044848 0.321579 0.209 Uiso 1 1 calc GR . . . .
H24B H 0.501716 0.955058 0.320825 0.209 Uiso 1 1 calc GR . . . .
H24C H 0.522529 0.913197 0.287768 0.209 Uiso 1 1 calc GR . . . .
C25 C 0.51838(17) 0.6304(9) 0.3549(3) 0.099(2) Uani 1 1 d . . . . .
H25A H 0.509027 0.594546 0.327214 0.149 Uiso 1 1 calc GR . . . .
H25B H 0.501786 0.664022 0.369001 0.149 Uiso 1 1 calc GR . . . .
H25C H 0.530227 0.544791 0.370335 0.149 Uiso 1 1 calc GR . . . .
C26 C 0.60774(9) 0.0342(5) 0.52752(14) 0.0444(10) Uani 1 1 d . . . . .
C27 C 0.60223(11) -0.0602(6) 0.55193(19) 0.0656(15) Uani 1 1 d . . . . .
C28 C 0.5291(3) 0.0527(15) 0.5874(5) 0.080(4) Uani 0.508(3) 1 d . U P A 1
H28A H 0.534358 0.072094 0.617033 0.121 Uiso 0.508(3) 1 calc GR . P A 1
H28B H 0.506801 0.074495 0.577198 0.121 Uiso 0.508(3) 1 calc GR . P A 1
H28C H 0.54167 0.120901 0.573467 0.121 Uiso 0.508(3) 1 calc GR . P A 1
C28B C 0.5097(7) -0.211(4) 0.5338(10) 0.195(13) Uani 0.492(3) 1 d . U P A 2
H28D H 0.50461 -0.207493 0.561171 0.293 Uiso 0.492(3) 1 calc GR . P A 2
H28E H 0.491593 -0.251117 0.514048 0.293 Uiso 0.492(3) 1 calc GR . P A 2
H28F H 0.514835 -0.106148 0.525628 0.293 Uiso 0.492(3) 1 calc GR . P A 2
C29 C 0.5150(3) -0.2826(18) 0.6058(5) 0.102(5) Uani 0.508(3) 1 d . U P A 1
H29A H 0.508362 -0.376266 0.589455 0.153 Uiso 0.508(3) 1 calc GR . P A 1
H29B H 0.496588 -0.227306 0.611151 0.153 Uiso 0.508(3) 1 calc GR . P A 1
H29C H 0.528452 -0.31293 0.631932 0.153 Uiso 0.508(3) 1 calc GR . P A 1
C29B C 0.5297(8) -0.497(4) 0.5613(11) 0.230(14) Uani 0.492(3) 1 d . U P A 2
H29D H 0.546494 -0.57486 0.563362 0.345 Uiso 0.492(3) 1 calc R . P A 2
H29E H 0.527133 -0.467779 0.58887 0.345 Uiso 0.492(3) 1 calc R . P A 2
H29F H 0.510099 -0.542315 0.546074 0.345 Uiso 0.492(3) 1 calc R . P A 2
C30 C 0.5234(4) -0.194(3) 0.5194(5) 0.101(5) Uani 0.508(3) 1 d . U P A 1
H30A H 0.537772 -0.144715 0.504035 0.151 Uiso 0.508(3) 1 calc GR . P A 1
H30B H 0.502293 -0.151491 0.510054 0.151 Uiso 0.508(3) 1 calc GR . P A 1
H30C H 0.523046 -0.306989 0.514676 0.151 Uiso 0.508(3) 1 calc GR . P A 1
C30B C 0.5449(5) -0.383(3) 0.4853(6) 0.144(7) Uani 0.492(3) 1 d . U P A 2
H30D H 0.556619 -0.302215 0.474053 0.216 Uiso 0.492(3) 1 calc GR . P A 2
H30E H 0.524467 -0.397906 0.467138 0.216 Uiso 0.492(3) 1 calc GR . P A 2
H30F H 0.556661 -0.481698 0.487415 0.216 Uiso 0.492(3) 1 calc GR . P A 2
C31 C 0.5741(4) -0.5843(14) 0.5748(6) 0.100(5) Uani 0.508(3) 1 d . . P A 1
H31A H 0.570644 -0.586707 0.603056 0.151 Uiso 0.508(3) 1 calc GR . P A 1
H31B H 0.58119 -0.687209 0.567594 0.151 Uiso 0.508(3) 1 calc GR . P A 1
H31C H 0.554474 -0.557431 0.556058 0.151 Uiso 0.508(3) 1 calc GR . P A 1
C31B C 0.6529(7) -0.370(3) 0.6445(10) 0.234(9) Uani 0.492(3) 1 d D U P A 2
H31D H 0.660229 -0.261995 0.644327 0.352 Uiso 0.492(3) 1 calc GR . P A 2
H31E H 0.670948 -0.440922 0.648517 0.352 Uiso 0.492(3) 1 calc GR . P A 2
H31F H 0.64163 -0.384058 0.666936 0.352 Uiso 0.492(3) 1 calc GR . P A 2
C32 C 0.6419(3) -0.5149(18) 0.5906(6) 0.111(5) Uani 0.508(3) 1 d . U P A 1
H32A H 0.658086 -0.440458 0.586481 0.167 Uiso 0.508(3) 1 calc GR . P A 1
H32B H 0.644527 -0.612754 0.57639 0.167 Uiso 0.508(3) 1 calc GR . P A 1
H32C H 0.643962 -0.535364 0.620033 0.167 Uiso 0.508(3) 1 calc GR . P A 1
C32B C 0.6444(7) -0.408(3) 0.5478(7) 0.234(9) Uani 0.492(3) 1 d D U P A 2
H32D H 0.630561 -0.360123 0.524297 0.352 Uiso 0.492(3) 1 calc GR . P A 2
H32E H 0.649919 -0.514128 0.540507 0.352 Uiso 0.492(3) 1 calc GR . P A 2
H32F H 0.663544 -0.345823 0.555485 0.352 Uiso 0.492(3) 1 calc GR . P A 2
C33 C 0.6047(5) -0.4050(19) 0.5126(5) 0.119(5) Uani 0.508(3) 1 d . U P A 1
H33A H 0.600099 -0.295431 0.505242 0.178 Uiso 0.508(3) 1 calc GR . P A 1
H33B H 0.588793 -0.471861 0.49599 0.178 Uiso 0.508(3) 1 calc GR . P A 1
H33C H 0.625375 -0.43218 0.507336 0.178 Uiso 0.508(3) 1 calc GR . P A 1
C33B C 0.6029(7) -0.612(3) 0.5966(9) 0.234(9) Uani 0.492(3) 1 d D U P A 2
H33D H 0.606126 -0.641533 0.625586 0.352 Uiso 0.492(3) 1 calc GR . P A 2
H33E H 0.611121 -0.694351 0.581191 0.352 Uiso 0.492(3) 1 calc GR . P A 2
H33F H 0.580429 -0.598806 0.585591 0.352 Uiso 0.492(3) 1 calc GR . P A 2
C34 C 0.6226(3) 0.0989(15) 0.6608(3) 0.069(3) Uani 0.508(3) 1 d . . P A 1
H34A H 0.634738 0.117 0.639391 0.103 Uiso 0.508(3) 1 calc GR . P A 1
H34B H 0.635182 0.128095 0.68754 0.103 Uiso 0.508(3) 1 calc GR . P A 1
H34C H 0.60351 0.162262 0.655068 0.103 Uiso 0.508(3) 1 calc GR . P A 1
C34B C 0.6138(5) -0.020(3) 0.6611(6) 0.123(7) Uani 0.492(3) 1 d . U P A 2
H34D H 0.625757 -0.109365 0.674446 0.184 Uiso 0.492(3) 1 calc GR . P A 2
H34E H 0.610488 0.055129 0.682078 0.184 Uiso 0.492(3) 1 calc GR . P A 2
H34F H 0.625493 0.030235 0.642401 0.184 Uiso 0.492(3) 1 calc GR . P A 2
C35 C 0.5810(3) -0.1384(14) 0.6922(3) 0.067(3) Uani 0.508(3) 1 d . U P A 1
H35A H 0.563142 -0.070832 0.681121 0.101 Uiso 0.508(3) 1 calc GR . P A 1
H35B H 0.589469 -0.109558 0.720791 0.101 Uiso 0.508(3) 1 calc GR . P A 1
H35C H 0.574078 -0.247438 0.690989 0.101 Uiso 0.508(3) 1 calc GR . P A 1
C35B C 0.5495(3) 0.0825(16) 0.6131(4) 0.082(4) Uani 0.492(3) 1 d . U P A 2
H35D H 0.55956 0.14726 0.595153 0.123 Uiso 0.492(3) 1 calc GR . P A 2
H35E H 0.54631 0.14461 0.636673 0.123 Uiso 0.492(3) 1 calc GR . P A 2
H35F H 0.529273 0.045333 0.597803 0.123 Uiso 0.492(3) 1 calc GR . P A 2
C36 C 0.6467(3) -0.2265(17) 0.6863(3) 0.081(3) Uani 0.508(3) 1 d . U P A 1
H36A H 0.641093 -0.336939 0.687657 0.121 Uiso 0.508(3) 1 calc GR . P A 1
H36B H 0.654197 -0.186645 0.714201 0.121 Uiso 0.508(3) 1 calc GR . P A 1
H36C H 0.663166 -0.215339 0.670427 0.121 Uiso 0.508(3) 1 calc GR . P A 1
C36B C 0.5561(4) -0.209(2) 0.6654(5) 0.110(5) Uani 0.492(3) 1 d . U P A 2
H36D H 0.534518 -0.23175 0.651589 0.164 Uiso 0.492(3) 1 calc GR . P A 2
H36E H 0.555975 -0.152585 0.690996 0.164 Uiso 0.492(3) 1 calc GR . P A 2
H36F H 0.56763 -0.307268 0.671611 0.164 Uiso 0.492(3) 1 calc GR . P A 2
C37 C 0.71440(15) 0.1266(9) 0.67070(18) 0.0798(16) Uani 1 1 d . U . . .
H37 H 0.695685 0.088459 0.650625 0.096 Uiso 1 1 calc R . . . .
C38 C 0.7133(2) 0.3025(10) 0.6677(2) 0.118(3) Uani 1 1 d . U . . .
H38A H 0.7305 0.347038 0.688005 0.177 Uiso 1 1 calc GR . . . .
H38B H 0.693282 0.340101 0.673044 0.177 Uiso 1 1 calc GR . . . .
H38C H 0.715444 0.334509 0.640102 0.177 Uiso 1 1 calc GR . . . .
C39 C 0.7103(2) 0.0666(13) 0.7130(2) 0.127(3) Uani 1 1 d . U . . .
H39A H 0.707786 -0.047145 0.711987 0.191 Uiso 1 1 calc GR . . . .
H39B H 0.691706 0.11462 0.720117 0.191 Uiso 1 1 calc GR . . . .
H39C H 0.728815 0.094007 0.733764 0.191 Uiso 1 1 calc GR . . . .
C40 C 0.74218(18) -0.1839(8) 0.65068(19) 0.087(2) Uani 1 1 d . . . . .
H40 H 0.739601 -0.222986 0.678136 0.104 Uiso 1 1 calc R . . . .
C41 C 0.7136(3) -0.2291(12) 0.6194(3) 0.147(4) Uani 1 1 d . . . . .
H41A H 0.695766 -0.165607 0.623373 0.22 Uiso 1 1 calc GR . . . .
H41B H 0.708949 -0.339731 0.622689 0.22 Uiso 1 1 calc GR . . . .
H41C H 0.717524 -0.21144 0.591743 0.22 Uiso 1 1 calc GR . . . .
C42 C 0.7681(3) -0.2697(10) 0.6386(3) 0.135(4) Uani 1 1 d . . . . .
H42A H 0.77396 -0.218124 0.614925 0.202 Uiso 1 1 calc GR . . . .
H42B H 0.761439 -0.376994 0.631185 0.202 Uiso 1 1 calc GR . . . .
H42C H 0.786103 -0.271227 0.661536 0.202 Uiso 1 1 calc GR . . . .
C43 C 0.78826(12) 0.0779(7) 0.68828(14) 0.0631(13) Uani 1 1 d . . . . .
H43 H 0.80395 0.025538 0.674626 0.076 Uiso 1 1 calc R . . . .
C44 C 0.79799(19) 0.2434(9) 0.69277(19) 0.094(2) Uani 1 1 d . . . . .
H44A H 0.796559 0.289995 0.665548 0.142 Uiso 1 1 calc GR . . . .
H44B H 0.81964 0.249813 0.708079 0.142 Uiso 1 1 calc GR . . . .
H44C H 0.784229 0.300031 0.707672 0.142 Uiso 1 1 calc GR . . . .
C45 C 0.79254(15) 0.0029(10) 0.73129(15) 0.087(2) Uani 1 1 d . . . . .
H45A H 0.779329 0.057309 0.747408 0.13 Uiso 1 1 calc GR . . . .
H45B H 0.814517 0.011052 0.745235 0.13 Uiso 1 1 calc GR . . . .
H45C H 0.786476 -0.107383 0.728509 0.13 Uiso 1 1 calc GR . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 Si2 2.341(2) . ?
Si1 Si3 2.3531(18) . ?
Si1 Si4 2.347(2) . ?
Si1 C16 1.844(4) . ?
Si2 C17 1.836(9) . ?
Si2 C18 1.871(8) . ?
Si2 C19 1.872(8) . ?
Si3 C20 1.866(8) . ?
Si3 C21 1.849(8) . ?
Si3 C22 1.868(6) . ?
Si4 C23 1.854(9) . ?
Si4 C24 1.874(8) . ?
Si4 C25 1.813(8) . ?
Si5 Si6 2.366(4) . ?
Si5 Si7 2.336(4) . ?
Si5 Si8 2.335(5) . ?
Si5 C27 1.900(5) . ?
Si5B Si6B 2.350(5) . ?
Si5B Si7B 2.331(5) . ?
Si5B Si8B 2.341(4) . ?
Si5B C27 1.842(5) . ?
Si6 C28 1.838(13) . ?
Si6 C29 1.861(12) . ?
Si6 C30 1.928(15) . ?
Si6B C28B 1.63(3) . ?
Si6B C29B 1.81(3) . ?
Si6B C30B 1.769(18) . ?
Si7 C31 1.860(13) . ?
Si7 C32 1.775(14) . ?
Si7 C33 1.952(15) . ?
Si7B C31B 1.99(3) . ?
Si7B C32B 1.831(10) . ?
Si7B C33B 1.938(15) . ?
Si8 C34 1.886(12) . ?
Si8 C35 1.858(10) . ?
Si8 C36 1.850(11) . ?
Si8B C34B 1.87(2) . ?
Si8B C35B 1.872(13) . ?
Si8B C36B 1.843(14) . ?
Si9 C9 1.890(3) . ?
Si9 C37 1.869(6) . ?
Si9 C40 1.914(7) . ?
Si9 C43 1.882(5) . ?
N1 C5 1.353(5) . ?
N1 C6 1.328(4) . ?
N2 C13 1.329(4) . ?
N2 C14 1.352(4) . ?
C1 C2 1.382(5) . ?
C1 C14 1.424(5) . ?
C1 C15 1.432(5) . ?
C2 H2 0.95 . ?
C2 C3 1.405(6) . ?
C3 H3 0.95 . ?
C3 C4 1.374(5) . ?
C4 C5 1.441(5) . ?
C4 C26 1.429(5) . ?
C5 C14 1.423(5) . ?
C6 C7 1.472(5) . ?
C6 C13 1.425(5) . ?
C7 C8 1.394(5) . ?
C7 C12 1.417(5) . ?
C8 H8 0.95 . ?
C8 C9 1.398(5) . ?
C9 C10 1.400(5) . ?
C10 H10 0.95 . ?
C10 C11 1.393(5) . ?
C11 C12 1.405(5) . ?
C11 C13 1.474(4) 7_656 ?
C12 C12 1.447(6) 7_656 ?
C15 C16 1.206(6) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 C27 1.204(6) . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C28B H28D 0.98 . ?
C28B H28E 0.98 . ?
C28B H28F 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C29B H29D 0.98 . ?
C29B H29E 0.98 . ?
C29B H29F 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C30B H30D 0.98 . ?
C30B H30E 0.98 . ?
C30B H30F 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C31B H31D 0.98 . ?
C31B H31E 0.98 . ?
C31B H31F 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C32B H32D 0.98 . ?
C32B H32E 0.98 . ?
C32B H32F 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C33B H33D 0.98 . ?
C33B H33E 0.98 . ?
C33B H33F 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C34B H34D 0.98 . ?
C34B H34E 0.98 . ?
C34B H34F 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C35B H35D 0.98 . ?
C35B H35E 0.98 . ?
C35B H35F 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C36B H36D 0.98 . ?
C36B H36E 0.98 . ?
C36B H36F 0.98 . ?
C37 H37 1 . ?
C37 C38 1.510(11) . ?
C37 C39 1.541(8) . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40 1 . ?
C40 C41 1.505(12) . ?
C40 C42 1.470(12) . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 H43 1 . ?
C43 C44 1.479(9) . ?
C43 C45 1.545(7) . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?

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
Si2 Si1 Si3 114.28(8) . . ?
Si2 Si1 Si4 112.15(8) . . ?
Si4 Si1 Si3 113.06(7) . . ?
C16 Si1 Si2 110.59(14) . . ?
C16 Si1 Si3 104.09(14) . . ?
C16 Si1 Si4 101.56(14) . . ?
C17 Si2 Si1 108.4(3) . . ?
C17 Si2 C18 112.1(4) . . ?
C17 Si2 C19 106.4(5) . . ?
C18 Si2 Si1 109.8(2) . . ?
C18 Si2 C19 110.2(4) . . ?
C19 Si2 Si1 109.9(3) . . ?
C20 Si3 Si1 108.5(3) . . ?
C20 Si3 C22 109.0(4) . . ?
C21 Si3 Si1 111.0(4) . . ?
C21 Si3 C20 110.0(5) . . ?
C21 Si3 C22 109.3(4) . . ?
C22 Si3 Si1 109.1(2) . . ?
C23 Si4 Si1 107.1(4) . . ?
C23 Si4 C24 109.8(6) . . ?
C24 Si4 Si1 111.4(3) . . ?
C25 Si4 Si1 110.3(2) . . ?
C25 Si4 C23 108.8(6) . . ?
C25 Si4 C24 109.4(4) . . ?
Si7 Si5 Si6 109.57(18) . . ?
Si8 Si5 Si6 110.17(16) . . ?
Si8 Si5 Si7 120.19(17) . . ?
C27 Si5 Si6 97.03(19) . . ?
C27 Si5 Si7 100.7(2) . . ?
C27 Si5 Si8 116.5(3) . . ?
Si7B Si5B Si6B 112.0(2) . . ?
Si7B Si5B Si8B 115.1(2) . . ?
Si8B Si5B Si6B 111.21(17) . . ?
C27 Si5B Si6B 113.5(3) . . ?
C27 Si5B Si7B 108.3(2) . . ?
C27 Si5B Si8B 95.7(2) . . ?
C28 Si6 Si5 108.2(4) . . ?
C28 Si6 C29 109.7(7) . . ?
C28 Si6 C30 109.2(9) . . ?
C29 Si6 Si5 113.8(5) . . ?
C29 Si6 C30 107.9(7) . . ?
C30 Si6 Si5 107.9(5) . . ?
C28B Si6B Si5B 112.3(11) . . ?
C28B Si6B C29B 103.2(18) . . ?
C28B Si6B C30B 113.9(14) . . ?
C29B Si6B Si5B 105.7(10) . . ?
C30B Si6B Si5B 112.2(7) . . ?
C30B Si6B C29B 108.7(15) . . ?
C31 Si7 Si5 112.3(5) . . ?
C31 Si7 C33 108.2(9) . . ?
C32 Si7 Si5 118.5(6) . . ?
C32 Si7 C31 109.0(8) . . ?
C32 Si7 C33 103.4(9) . . ?
C33 Si7 Si5 104.5(5) . . ?
C31B Si7B Si5B 110.6(10) . . ?
C32B Si7B Si5B 103.1(10) . . ?
C32B Si7B C31B 112.5(15) . . ?
C32B Si7B C33B 115.3(9) . . ?
C33B Si7B Si5B 106.2(10) . . ?
C33B Si7B C31B 108.8(10) . . ?
C34 Si8 Si5 107.7(4) . . ?
C35 Si8 Si5 109.5(4) . . ?
C35 Si8 C34 108.9(6) . . ?
C36 Si8 Si5 113.5(4) . . ?
C36 Si8 C34 108.8(6) . . ?
C36 Si8 C35 108.3(5) . . ?
C34B Si8B Si5B 106.1(6) . . ?
C34B Si8B C35B 110.1(10) . . ?
C35B Si8B Si5B 109.6(4) . . ?
C36B Si8B Si5B 112.9(6) . . ?
C36B Si8B C34B 109.1(10) . . ?
C36B Si8B C35B 109.1(7) . . ?
C9 Si9 C40 106.0(2) . . ?
C37 Si9 C9 108.0(2) . . ?
C37 Si9 C40 107.5(3) . . ?
C37 Si9 C43 116.2(3) . . ?
C43 Si9 C9 109.14(18) . . ?
C43 Si9 C40 109.6(3) . . ?
C6 N1 C5 116.9(3) . . ?
C13 N2 C14 116.8(3) . . ?
C2 C1 C14 118.6(3) . . ?
C2 C1 C15 118.8(3) . . ?
C14 C1 C15 122.5(3) . . ?
C1 C2 H2 119.4 . . ?
C1 C2 C3 121.2(4) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.2(3) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 118.0(3) . . ?
C3 C4 C26 119.7(3) . . ?
C26 C4 C5 122.2(3) . . ?
N1 C5 C4 119.1(3) . . ?
N1 C5 C14 121.2(3) . . ?
C14 C5 C4 119.6(3) . . ?
N1 C6 C7 118.7(3) . . ?
N1 C6 C13 121.4(3) . . ?
C13 C6 C7 119.9(3) . . ?
C8 C7 C6 121.1(3) . . ?
C8 C7 C12 120.0(3) . . ?
C12 C7 C6 118.9(3) . . ?
C7 C8 H8 118.9 . . ?
C7 C8 C9 122.2(3) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 Si9 121.2(3) . . ?
C8 C9 C10 117.2(3) . . ?
C10 C9 Si9 121.5(3) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.7(3) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 C13 120.6(3) . 7_656 ?
C12 C11 C13 118.7(3) . 7_656 ?
C7 C12 C12 120.4(4) . 7_656 ?
C11 C12 C7 118.0(3) . . ?
C11 C12 C12 121.6(4) . 7_656 ?
N2 C13 C6 121.8(3) . . ?
N2 C13 C11 118.4(3) . 7_656 ?
C6 C13 C11 119.8(3) . 7_656 ?
N2 C14 C1 119.1(3) . . ?
N2 C14 C5 120.9(3) . . ?
C5 C14 C1 120.1(3) . . ?
C16 C15 C1 171.0(4) . . ?
C15 C16 Si1 170.4(4) . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si4 C25 H25A 109.5 . . ?
Si4 C25 H25B 109.5 . . ?
Si4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C4 170.4(5) . . ?
C26 C27 Si5 173.6(5) . . ?
C26 C27 Si5B 162.6(6) . . ?
Si6 C28 H28A 109.5 . . ?
Si6 C28 H28B 109.5 . . ?
Si6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si6B C28B H28D 109.5 . . ?
Si6B C28B H28E 109.5 . . ?
Si6B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
Si6 C29 H29A 109.5 . . ?
Si6 C29 H29B 109.5 . . ?
Si6 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si6B C29B H29D 109.5 . . ?
Si6B C29B H29E 109.5 . . ?
Si6B C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
Si6 C30 H30A 109.5 . . ?
Si6 C30 H30B 109.5 . . ?
Si6 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si6B C30B H30D 109.5 . . ?
Si6B C30B H30E 109.5 . . ?
Si6B C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
Si7 C31 H31A 109.5 . . ?
Si7 C31 H31B 109.5 . . ?
Si7 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si7B C31B H31D 109.5 . . ?
Si7B C31B H31E 109.5 . . ?
Si7B C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
Si7 C32 H32A 109.5 . . ?
Si7 C32 H32B 109.5 . . ?
Si7 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si7B C32B H32D 109.5 . . ?
Si7B C32B H32E 109.5 . . ?
Si7B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
Si7 C33 H33A 109.5 . . ?
Si7 C33 H33B 109.5 . . ?
Si7 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si7B C33B H33D 109.5 . . ?
Si7B C33B H33E 109.5 . . ?
Si7B C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
Si8 C34 H34A 109.5 . . ?
Si8 C34 H34B 109.5 . . ?
Si8 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si8B C34B H34D 109.5 . . ?
Si8B C34B H34E 109.5 . . ?
Si8B C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
Si8 C35 H35A 109.5 . . ?
Si8 C35 H35B 109.5 . . ?
Si8 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si8B C35B H35D 109.5 . . ?
Si8B C35B H35E 109.5 . . ?
Si8B C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
Si8 C36 H36A 109.5 . . ?
Si8 C36 H36B 109.5 . . ?
Si8 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si8B C36B H36D 109.5 . . ?
Si8B C36B H36E 109.5 . . ?
Si8B C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
Si9 C37 H37 105.8 . . ?
C38 C37 Si9 114.1(5) . . ?
C38 C37 H37 105.8 . . ?
C38 C37 C39 112.7(7) . . ?
C39 C37 Si9 112.0(5) . . ?
C39 C37 H37 105.8 . . ?
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 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si9 C40 H40 108.4 . . ?
C41 C40 Si9 113.4(6) . . ?
C41 C40 H40 108.4 . . ?
C42 C40 Si9 113.2(6) . . ?
C42 C40 H40 108.4 . . ?
C42 C40 C41 104.9(8) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si9 C43 H43 105.5 . . ?
C44 C43 Si9 116.6(5) . . ?
C44 C43 H43 105.5 . . ?
C44 C43 C45 109.0(5) . . ?
C45 C43 Si9 113.7(4) . . ?
C45 C43 H43 105.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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
Si6B Si5B C27 C26 -16.5(14) . . . . ?
Si7B Si5B C27 C26 108.6(13) . . . . ?
Si8B Si5B C27 C26 -132.6(13) . . . . ?
Si9 C9 C10 C11 -177.7(3) . . . . ?
N1 C5 C14 N2 9.7(5) . . . . ?
N1 C5 C14 C1 -171.1(3) . . . . ?
N1 C6 C7 C8 -8.5(5) . . . . ?
N1 C6 C7 C12 172.6(3) . . . . ?
N1 C6 C13 N2 9.9(5) . . . . ?
N1 C6 C13 C11 -170.2(3) . . . 7_656 ?
C1 C2 C3 C4 3.1(7) . . . . ?
C2 C1 C14 N2 174.7(3) . . . . ?
C2 C1 C14 C5 -4.6(5) . . . . ?
C2 C3 C4 C5 -0.8(6) . . . . ?
C2 C3 C4 C26 -179.3(4) . . . . ?
C3 C4 C5 N1 173.8(3) . . . . ?
C3 C4 C5 C14 -4.1(5) . . . . ?
C4 C5 C14 N2 -172.5(3) . . . . ?
C4 C5 C14 C1 6.8(5) . . . . ?
C5 N1 C6 C7 175.5(3) . . . . ?
C5 N1 C6 C13 -4.7(5) . . . . ?
C6 N1 C5 C4 177.6(3) . . . . ?
C6 N1 C5 C14 -4.5(5) . . . . ?
C6 C7 C8 C9 -180.0(3) . . . . ?
C6 C7 C12 C11 -177.3(3) . . . . ?
C6 C7 C12 C12 1.9(6) . . . 7_656 ?
C7 C6 C13 N2 -170.4(3) . . . . ?
C7 C6 C13 C11 9.6(5) . . . 7_656 ?
C7 C8 C9 Si9 178.5(3) . . . . ?
C7 C8 C9 C10 -2.4(6) . . . . ?
C8 C7 C12 C11 3.8(5) . . . . ?
C8 C7 C12 C12 -177.0(4) . . . 7_656 ?
C8 C9 C10 C11 3.2(6) . . . . ?
C9 Si9 C37 C38 -55.5(6) . . . . ?
C9 Si9 C37 C39 175.1(6) . . . . ?
C9 Si9 C43 C44 61.3(5) . . . . ?
C9 Si9 C43 C45 -170.5(4) . . . . ?
C9 C10 C11 C12 -0.4(6) . . . . ?
C9 C10 C11 C13 178.8(3) . . . 7_656 ?
C10 C11 C12 C7 -3.1(5) . . . . ?
C10 C11 C12 C12 177.7(4) . . . 7_656 ?
C12 C7 C8 C9 -1.1(6) . . . . ?
C13 N2 C14 C1 176.1(3) . . . . ?
C13 N2 C14 C5 -4.6(5) . . . . ?
C13 C6 C7 C8 171.7(3) . . . . ?
C13 C6 C7 C12 -7.2(5) . . . . ?
C13 C11 C12 C7 177.6(3) 7_656 . . . ?
C13 C11 C12 C12 -1.5(6) 7_656 . . 7_656 ?
C14 N2 C13 C6 -4.6(5) . . . . ?
C14 N2 C13 C11 175.4(3) . . . 7_656 ?
C14 C1 C2 C3 -0.3(6) . . . . ?
C15 C1 C2 C3 -177.3(4) . . . . ?
C15 C1 C14 N2 -8.4(5) . . . . ?
C15 C1 C14 C5 172.3(3) . . . . ?
C26 C4 C5 N1 -7.7(6) . . . . ?
C26 C4 C5 C14 174.4(4) . . . . ?
C37 Si9 C9 C8 -34.9(4) . . . . ?
C37 Si9 C9 C10 146.0(4) . . . . ?
C37 Si9 C43 C44 -61.0(5) . . . . ?
C37 Si9 C43 C45 67.2(6) . . . . ?
C40 Si9 C9 C8 80.1(4) . . . . ?
C40 Si9 C9 C10 -99.0(4) . . . . ?
C40 Si9 C37 C38 -169.4(5) . . . . ?
C40 Si9 C37 C39 61.1(7) . . . . ?
C40 Si9 C43 C44 177.0(5) . . . . ?
C40 Si9 C43 C45 -54.9(6) . . . . ?
C43 Si9 C9 C8 -162.0(3) . . . . ?
C43 Si9 C9 C10 18.9(4) . . . . ?
C43 Si9 C37 C38 67.5(6) . . . . ?
C43 Si9 C37 C39 -62.0(7) . . . . ?




# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_exptl_crystal_recrystallization_method 'Vapour deposition'
####################################################################### 
# 
# 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_a20190139_jmm212b
_database_code_depnum_ccdc_archive 'CCDC 1998197'
loop_
_audit_author_name
_audit_author_address
'Leire San Felices Gallego'
;University of Basque Country, EHU
Spain
;
_audit_update_record             
;
2020-04-21 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

_audit_creation_date             2019-11-27T11:03:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         '2(C108 H146 N4 Si18), 2(C7 H8)'
_chemical_formula_sum            'C230 H308 N8 Si36'
_chemical_formula_weight         4196.07

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   22.1092(12)
_cell_length_b                   22.3180(13)
_cell_length_c                   29.0414(13)
_cell_angle_alpha                74.547(4)
_cell_angle_beta                 79.773(4)
_cell_angle_gamma                71.053(5)
_cell_volume                     12998.0(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.01(10)
_cell_measurement_reflns_used    6956
_cell_measurement_theta_min      3.644
_cell_measurement_theta_max      73.15

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.473
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.077
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_F_000             4496
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 5 13 0.0918
-1 -1 -1 0.0283
5 0 -4 0.0932
-1 5 -15 0.1951
7 -5 -13 0.0836
0 -1 4 0.1459
5 6 6 0.029


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.988
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_T_max  0.896

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_ambient_temperature      150.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  'Multilayer optics'
_diffrn_source_voltage           50
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_radiation_probe          x-ray
_diffrn_detector_area_resol_mean 5.2012
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0408282
_diffrn_orient_matrix_ub_12      0.0403743
_diffrn_orient_matrix_ub_13      0.0074032
_diffrn_orient_matrix_ub_21      -0.0308771
_diffrn_orient_matrix_ub_22      0.0561634
_diffrn_orient_matrix_ub_23      -0.0406593
_diffrn_orient_matrix_ub_31      -0.0534953
_diffrn_orient_matrix_ub_32      0.0287085
_diffrn_orient_matrix_ub_33      0.0367635
_diffrn_measurement_device       'four-circleκ-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.1015
_diffrn_reflns_av_unetI/netI     0.2073
_diffrn_reflns_number            95702
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.41
_diffrn_reflns_theta_max         69
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             48242
_reflns_number_gt                21047
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00 -58.00   1.00    1.00    --  -42.38 125.00-180.00   37
  2  ω     43.00  80.00   1.00    1.00    --   42.38  38.00 -60.00   37
  3  ω     17.00 119.00   1.00    1.00    --   42.38  77.00  90.00  102
  4  ω    -27.00  67.00   1.00    1.00    --   42.38 -57.00 -30.00   94
  5  ω    -27.00  67.00   1.00    1.00    --   42.38 -38.00 150.00   94
  6  ω     83.00 158.00   1.00    4.00    --  107.93  30.00-120.00   75
  7  ω     33.00  69.00   1.00    4.00    --  107.93 -30.00 120.00   36
  8  ω     84.00 147.00   1.00    4.00    --  107.93  30.00  30.00   63
  9  ω     83.00 116.00   1.00    4.00    --  107.93-125.00-150.00   33
 10  ω     32.00  69.00   1.00    4.00    --  107.93 -30.00 -90.00   37
 11  ω     34.00  67.00   1.00    4.00    --  107.93 -30.00-120.00   33
 12  ω     80.00 115.00   1.00    4.00    --  107.93-125.00  60.00   35
 13  ω     82.00 156.00   1.00    4.00    --  107.93  45.00 -90.00   74
 14  ω     35.00  85.00   1.00    4.00    --  107.93-125.00 120.00   50
 15  ω     93.00 118.00   1.00    4.00    --  107.93-125.00 -30.00   25
 16  ω     59.00  86.00   1.00    4.00    --  107.93-125.00 -30.00   27
 17  ω     35.00  69.00   1.00    4.00    --  107.93 -45.00  60.00   34
 18  ω     26.00 110.00   1.00    4.00    --  107.93 -94.00  60.00   84
 19  ω     52.00 117.00   1.00    4.00    --  107.93 -61.00  90.00   65
 20  ω     73.00 128.00   1.00    4.00    --  107.93 -61.00 -90.00   55
 21  ω     78.00 150.00   1.00    4.00    --  107.93  15.00-180.00   72
 22  ω     38.00 132.00   1.00    4.00    --  107.93 -77.00-150.00   94
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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.
 
 
 shelx_SHELXL_version_number            2018/3
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         48242
_refine_ls_number_parameters     2431
_refine_ls_number_restraints     315
_refine_ls_R_factor_all          0.2193
_refine_ls_R_factor_gt           0.1286
_refine_ls_wR_factor_ref         0.4078
_refine_ls_wR_factor_gt          0.3079
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.672
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.136

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 1.06537(16) 0.75126(17) 0.29178(15) 0.0877(10) Uani 1 1 d . . . . .
Si2 Si 1.06055(10) 0.67271(12) 0.25295(10) 0.0595(6) Uani 1 1 d . . . . .
Si3 Si 0.52858(10) 0.86136(14) 0.14778(9) 0.0595(6) Uani 1 1 d . . . . .
Si4 Si 0.98105(12) 0.16296(12) 0.35873(9) 0.0600(6) Uani 1 1 d . . . . .
Si5 Si 1.07473(11) 0.12518(13) 0.23676(10) 0.0639(6) Uani 1 1 d . . . . .
Si6 Si 0.43281(11) 0.89442(13) 0.26968(10) 0.0626(6) Uani 1 1 d . . . . .
Si7 Si 0.50596(11) 1.02509(13) 0.18633(10) 0.0633(6) Uani 1 1 d . . . . .
Si8 Si 0.44614(10) 0.33969(12) 0.26071(12) 0.0662(7) Uani 1 1 d . . . . .
Si9 Si 0.97798(16) 0.00896(13) 0.31825(11) 0.0704(7) Uani 1 1 d . . . . .
Si10 Si 0.38752(12) 0.44994(14) 0.24743(13) 0.0753(8) Uani 1 1 d . . . . .
Si11 Si 1.06190(14) 0.57405(14) 0.30864(11) 0.0690(7) Uani 1 1 d . . . . .
Si12 Si 1.14126(12) 0.65902(16) 0.18933(12) 0.0751(8) Uani 1 1 d . . . . .
Si13 Si 0.99671(8) 0.43798(9) 0.16484(7) 0.0387(4) Uani 1 1 d . . . . .
Si14 Si 0.40308(15) 0.27109(17) 0.32489(17) 0.0953(12) Uani 1 1 d . . . . .
Si15 Si 0.46988(17) 0.30490(17) 0.18774(17) 0.0938(11) Uani 1 1 d . . . . .
Si16 Si 0.51178(8) 0.59307(11) 0.33645(8) 0.0481(5) Uani 1 1 d . . . . .
Si17 Si 0.51611(9) 0.91345(11) 0.21099(8) 0.0491(5) Uani 1 1 d . . . . .
Si18 Si 0.98897(9) 0.11418(11) 0.29506(8) 0.0498(5) Uani 1 1 d . . . . .
N1 N 0.7078(2) 0.7031(3) 0.2464(2) 0.0381(12) Uani 1 1 d . . . . .
N2 N 0.8020(2) 0.3343(3) 0.2541(2) 0.0389(12) Uani 1 1 d . . . . .
N3 N 0.8414(2) 0.6510(3) 0.2268(2) 0.0413(13) Uani 1 1 d . . . . .
N4 N 0.6685(3) 0.3870(3) 0.2725(2) 0.0432(13) Uani 1 1 d . . . . .
C1 C 0.7343(3) 0.6406(3) 0.2480(2) 0.0359(14) Uani 1 1 d . . . . .
C2 C 0.8280(3) 0.5480(3) 0.2292(3) 0.0389(15) Uani 1 1 d . . . . .
C3 C 0.7885(3) 0.5069(3) 0.2412(2) 0.0383(14) Uani 1 1 d . . . . .
C4 C 0.6825(3) 0.4904(3) 0.2715(3) 0.0394(15) Uani 1 1 d . . . . .
C5 C 0.7623(3) 0.2969(3) 0.2648(3) 0.0395(15) Uani 1 1 d . . . . .
C6 C 0.8026(3) 0.6147(3) 0.2347(2) 0.0379(14) Uani 1 1 d . . . . .
C7 C 0.7215(3) 0.5309(4) 0.2592(2) 0.0385(15) Uani 1 1 d . . . . .
C8 C 0.8785(3) 0.4205(3) 0.2173(3) 0.0417(16) Uani 1 1 d . . . . .
H8 H 0.896167 0.376435 0.214732 0.05 Uiso 1 1 calc R . . . .
C9 C 0.7751(3) 0.3978(3) 0.2523(2) 0.0386(14) Uani 1 1 d . . . . .
C10 C 0.7082(3) 0.4234(4) 0.2656(3) 0.0404(15) Uani 1 1 d . . . . .
C11 C 0.7214(3) 0.8099(4) 0.2295(3) 0.0461(17) Uani 1 1 d . . . . .
C12 C 1.0105(3) 0.5097(4) 0.1176(3) 0.0425(16) Uani 1 1 d . . . . .
C13 C 0.8914(3) 0.5257(4) 0.2076(3) 0.0412(16) Uani 1 1 d . . . . .
H13 H 0.917572 0.554164 0.198056 0.049 Uiso 1 1 calc R . . . .
C14 C 0.6941(3) 0.3247(4) 0.2713(3) 0.0455(16) Uani 1 1 d . . . . .
C15 C 0.6195(3) 0.5113(4) 0.2928(3) 0.0453(17) Uani 1 1 d . . . . .
H15 H 0.593727 0.482456 0.301405 0.054 Uiso 1 1 calc R . . . .
C16 C 1.0167(4) 0.5635(4) 0.1290(4) 0.057(2) Uani 1 1 d . . . . .
H16 H 1.014386 0.564354 0.161798 0.068 Uiso 1 1 calc R . . . .
C17 C 0.8567(4) 0.1980(4) 0.2697(3) 0.0494(18) Uani 1 1 d . . . . .
C18 C 0.8563(3) 0.7535(4) 0.2221(3) 0.0455(16) Uani 1 1 d . . . . .
C19 C 0.6315(3) 0.6161(4) 0.2854(3) 0.0438(16) Uani 1 1 d . . . . .
H19 H 0.613836 0.659656 0.289091 0.053 Uiso 1 1 calc R . . . .
C20 C 0.6530(3) 0.8409(4) 0.2317(3) 0.0456(16) Uani 1 1 d . . . . .
C21 C 0.7896(3) 0.2276(4) 0.2697(3) 0.0468(17) Uani 1 1 d . . . . .
C22 C 0.5940(3) 0.5730(4) 0.3016(3) 0.0453(17) Uani 1 1 d . . . . .
C23 C 0.6533(3) 0.2846(4) 0.2775(3) 0.0501(18) Uani 1 1 d . . . . .
C24 C 1.0616(3) 0.4053(4) 0.2070(3) 0.0473(18) Uani 1 1 d . . . . .
C25 C 0.5969(3) 0.8710(4) 0.2304(3) 0.0465(17) Uani 1 1 d . . . . .
C26 C 0.5606(4) 0.6395(4) 0.3998(4) 0.062(2) Uani 1 1 d . . . . .
H26 H 0.600047 0.607783 0.393755 0.074 Uiso 1 1 calc R . . . .
C27 C 0.9246(3) 0.7248(4) 0.2249(3) 0.0524(19) Uani 1 1 d . . . . .
C28 C 0.7627(4) 0.8469(4) 0.2205(3) 0.0497(17) Uani 1 1 d . . . . .
H28 H 0.745226 0.892752 0.216017 0.06 Uiso 1 1 calc R . . . .
C29 C 0.8295(3) 0.8200(4) 0.2177(3) 0.0502(18) Uani 1 1 d . . . . .
H29 H 0.856492 0.847191 0.21279 0.06 Uiso 1 1 calc R . . . .
C30 C 0.6813(4) 0.2189(4) 0.2803(3) 0.054(2) Uani 1 1 d . . . . .
H30 H 0.65447 0.191933 0.283819 0.065 Uiso 1 1 calc R . . . .
C31 C 1.0480(4) 0.3753(4) 0.2542(3) 0.056(2) Uani 1 1 d . . . . .
H31 H 1.005787 0.372165 0.265154 0.068 Uiso 1 1 calc R . . . .
C32 C 0.9809(4) 0.7028(4) 0.2320(3) 0.055(2) Uani 1 1 d . . . . .
C33 C 0.4508(3) 0.6308(4) 0.2915(3) 0.054(2) Uani 1 1 d . . . . .
C34 C 0.5282(4) 0.3268(4) 0.2751(3) 0.055(2) Uani 1 1 d . . . . .
C35 C 0.4685(4) 0.6541(4) 0.2441(4) 0.059(2) Uani 1 1 d . . . . .
H35 H 0.512618 0.650554 0.233987 0.071 Uiso 1 1 calc R . . . .
C36 C 0.9455(4) 0.3262(5) 0.0925(3) 0.061(2) Uani 1 1 d . . . . .
H36 H 0.907094 0.324941 0.082876 0.073 Uiso 1 1 calc R . . . .
C37 C 1.0557(4) 0.3289(4) 0.1231(3) 0.058(2) Uani 1 1 d . . . . .
H37 H 1.093965 0.329134 0.133626 0.07 Uiso 1 1 calc R . . . .
C38 C 1.0303(5) 0.6159(5) 0.0470(4) 0.071(3) Uani 1 1 d . . . . .
H38 H 1.038055 0.651603 0.022921 0.085 Uiso 1 1 calc R . . . .
C39 C 0.4894(5) 0.4087(5) 0.3828(4) 0.071(3) Uani 1 1 d . . . . .
H39 H 0.487604 0.376796 0.367426 0.085 Uiso 1 1 calc R . . . .
C40 C 1.0137(5) 0.5108(5) 0.0695(3) 0.062(2) Uani 1 1 d . . . . .
H40 H 1.009386 0.474752 0.060276 0.074 Uiso 1 1 calc R . . . .
C41 C 1.0264(5) 0.6163(5) 0.0937(4) 0.070(3) Uani 1 1 d . . . . .
H41 H 1.03015 0.652854 0.102578 0.084 Uiso 1 1 calc R . . . .
C42 C 0.3849(4) 0.6367(5) 0.3058(4) 0.070(3) Uani 1 1 d . . . . .
H42 H 0.371112 0.621124 0.338396 0.084 Uiso 1 1 calc R . . . .
C43 C 1.0591(5) 0.2840(5) 0.0972(4) 0.071(3) Uani 1 1 d . . . . .
H43 H 1.09937 0.254411 0.089612 0.085 Uiso 1 1 calc R . . . .
C44 C 1.0232(6) 0.5641(5) 0.0342(4) 0.077(3) Uani 1 1 d . . . . .
H44 H 1.024813 0.564359 0.001249 0.092 Uiso 1 1 calc R . . . .
C45 C 0.4959(6) 0.4415(7) 0.4527(4) 0.090(4) Uani 1 1 d . . . . .
H45 H 0.497689 0.431926 0.486373 0.108 Uiso 1 1 calc R . . . .
C46 C 0.3599(5) 0.6883(5) 0.2256(5) 0.074(3) Uani 1 1 d . . . . .
H46 H 0.328887 0.708422 0.203071 0.089 Uiso 1 1 calc R . . . .
C47 C 0.5955(5) 0.8825(7) 0.1044(4) 0.084(3) Uani 1 1 d . . . . .
H47A H 0.5851 0.929853 0.093285 0.126 Uiso 1 1 calc GR . . . .
H47B H 0.601445 0.862821 0.076925 0.126 Uiso 1 1 calc GR . . . .
H47C H 0.635209 0.865973 0.120262 0.126 Uiso 1 1 calc GR . . . .
C48 C 0.3412(4) 0.6646(6) 0.2731(5) 0.085(4) Uani 1 1 d . . . . .
H48 H 0.297176 0.667916 0.283001 0.102 Uiso 1 1 calc R . . . .
C49 C 0.4527(5) 0.8844(6) 0.1182(4) 0.081(3) Uani 1 1 d . . . . .
H49A H 0.420776 0.866675 0.14059 0.122 Uiso 1 1 calc GR . . . .
H49B H 0.462044 0.866651 0.0894 0.122 Uiso 1 1 calc GR . . . .
H49C H 0.435865 0.93186 0.109133 0.122 Uiso 1 1 calc GR . . . .
C50 C 0.4248(5) 0.6824(5) 0.2109(4) 0.075(3) Uani 1 1 d . . . . .
H50 H 0.438478 0.697907 0.178232 0.09 Uiso 1 1 calc R . . . .
C51 C 0.9096(5) 0.1505(6) 0.4015(4) 0.080(3) Uani 1 1 d . . . . .
H51A H 0.870802 0.169428 0.384548 0.119 Uiso 1 1 calc R . . . .
H51B H 0.915723 0.103813 0.414239 0.119 Uiso 1 1 calc R . . . .
H51C H 0.905005 0.17162 0.427984 0.119 Uiso 1 1 calc R . . . .
C52 C 0.5011(5) 0.7212(5) 0.4416(4) 0.069(3) Uani 1 1 d . . . . .
H52 H 0.498219 0.745944 0.464354 0.083 Uiso 1 1 calc R . . . .
C53 C 1.0565(5) 0.1281(6) 0.3886(4) 0.082(3) Uani 1 1 d . . . . .
H53A H 1.092653 0.13548 0.365229 0.124 Uiso 1 1 calc R . . . .
H53B H 1.052919 0.149065 0.414981 0.124 Uiso 1 1 calc R . . . .
H53C H 1.063637 0.081258 0.401236 0.124 Uiso 1 1 calc R . . . .
C54 C 1.0543(6) 0.1239(6) 0.1778(4) 0.086(3) Uani 1 1 d . . . . .
H54A H 1.044563 0.083291 0.180341 0.13 Uiso 1 1 calc GR . . . .
H54B H 1.090857 0.12693 0.153612 0.13 Uiso 1 1 calc GR . . . .
H54C H 1.016751 0.160878 0.168435 0.13 Uiso 1 1 calc GR . . . .
C55 C 1.0952(6) 0.3495(6) 0.2861(4) 0.086(3) Uani 1 1 d . . . . .
H55 H 1.084745 0.330739 0.318757 0.103 Uiso 1 1 calc R . . . .
C56 C 0.5534(5) 0.7712(5) 0.1722(4) 0.075(3) Uani 1 1 d . . . . .
H56A H 0.593305 0.758369 0.187418 0.112 Uiso 1 1 calc GR . . . .
H56B H 0.560425 0.749006 0.146012 0.112 Uiso 1 1 calc GR . . . .
H56C H 0.51952 0.759244 0.19609 0.112 Uiso 1 1 calc GR . . . .
C57 C 0.4479(5) 0.7317(5) 0.4183(4) 0.081(3) Uani 1 1 d . . . . .
H57 H 0.409162 0.764028 0.424796 0.098 Uiso 1 1 calc R . . . .
C58 C 1.0166(7) 0.5315(6) 0.2866(5) 0.103(4) Uani 1 1 d . . . . .
H58A H 1.037832 0.521623 0.255757 0.155 Uiso 1 1 calc R . . . .
H58B H 1.015707 0.49092 0.310025 0.155 Uiso 1 1 calc R . . . .
H58C H 0.972556 0.559489 0.282525 0.155 Uiso 1 1 calc R . . . .
C59 C 1.1573(5) 0.5787(7) 0.1724(5) 0.100(4) Uani 1 1 d . . . . .
H59A H 1.118007 0.576696 0.16246 0.15 Uiso 1 1 calc R . . . .
H59B H 1.191493 0.574777 0.145906 0.15 Uiso 1 1 calc R . . . .
H59C H 1.17054 0.543029 0.200197 0.15 Uiso 1 1 calc R . . . .
C60 C 0.9658(6) 0.2541(5) 0.3336(5) 0.086(3) Uani 1 1 d . . . . .
H60A H 0.925903 0.271716 0.317957 0.129 Uiso 1 1 calc R . . . .
H60B H 0.962005 0.275539 0.359752 0.129 Uiso 1 1 calc R . . . .
H60C H 1.001719 0.261813 0.310026 0.129 Uiso 1 1 calc R . . . .
C61 C 1.0460(7) -0.0508(6) 0.3512(5) 0.102(4) Uani 1 1 d . . . . .
H61A H 1.04824 -0.037032 0.38011 0.153 Uiso 1 1 calc R . . . .
H61B H 1.039165 -0.093786 0.360462 0.153 Uiso 1 1 calc R . . . .
H61C H 1.086409 -0.052773 0.330446 0.153 Uiso 1 1 calc R . . . .
C62 C 0.9839(6) 0.7849(7) 0.3216(6) 0.108(5) Uani 1 1 d . . . . .
H62A H 0.971667 0.750246 0.346373 0.162 Uiso 1 1 calc R . . . .
H62B H 0.984472 0.819379 0.336406 0.162 Uiso 1 1 calc R . . . .
H62C H 0.952714 0.802903 0.297685 0.162 Uiso 1 1 calc R . . . .
C63 C 0.9005(6) 0.0098(7) 0.3590(5) 0.102(4) Uani 1 1 d . . . . .
H63A H 0.864085 0.040877 0.34233 0.153 Uiso 1 1 calc R . . . .
H63B H 0.894787 -0.033749 0.36745 0.153 Uiso 1 1 calc R . . . .
H63C H 0.90253 0.022593 0.388329 0.153 Uiso 1 1 calc R . . . .
C64 C 0.3433(5) 0.4715(6) 0.3067(5) 0.097(4) Uani 1 1 d . . . . .
H64A H 0.374575 0.4624 0.329568 0.145 Uiso 1 1 calc R . . . .
H64B H 0.319108 0.517786 0.30075 0.145 Uiso 1 1 calc R . . . .
H64C H 0.313518 0.445417 0.320103 0.145 Uiso 1 1 calc R . . . .
C65 C 0.3556(5) 0.9590(7) 0.2490(5) 0.101(4) Uani 1 1 d . . . . .
H65A H 0.34896 0.95593 0.217317 0.152 Uiso 1 1 calc R . . . .
H65B H 0.319029 0.951954 0.272041 0.152 Uiso 1 1 calc R . . . .
H65C H 0.359175 1.002282 0.24701 0.152 Uiso 1 1 calc R . . . .
C66 C 0.4436(6) 1.0648(6) 0.1438(5) 0.100(4) Uani 1 1 d . . . . .
H66A H 0.455977 1.045153 0.115776 0.15 Uiso 1 1 calc R . . . .
H66B H 0.402334 1.058922 0.159667 0.15 Uiso 1 1 calc R . . . .
H66C H 0.439666 1.111338 0.133314 0.15 Uiso 1 1 calc R . . . .
C67 C 0.5833(6) 1.0398(7) 0.1553(6) 0.110(5) Uani 1 1 d . . . . .
H67A H 0.616996 1.01912 0.177201 0.165 Uiso 1 1 calc R . . . .
H67B H 0.595769 1.021187 0.126774 0.165 Uiso 1 1 calc R . . . .
H67C H 0.577784 1.086624 0.145601 0.165 Uiso 1 1 calc R . . . .
C68 C 0.4212(6) 0.8145(6) 0.2709(5) 0.092(4) Uani 1 1 d . . . . .
H68A H 0.412672 0.814411 0.238903 0.137 Uiso 1 1 calc R . . . .
H68B H 0.460092 0.77936 0.280165 0.137 Uiso 1 1 calc R . . . .
H68C H 0.384651 0.807996 0.294154 0.137 Uiso 1 1 calc R . . . .
C69 C 1.2170(5) 0.6614(8) 0.2082(5) 0.103(4) Uani 1 1 d . . . . .
H69A H 1.232023 0.623431 0.234124 0.154 Uiso 1 1 calc R . . . .
H69B H 1.250052 0.660737 0.180778 0.154 Uiso 1 1 calc R . . . .
H69C H 1.208645 0.701181 0.219571 0.154 Uiso 1 1 calc R . . . .
C70 C 0.9747(9) -0.0184(6) 0.2630(6) 0.122(5) Uani 1 1 d . U . . .
H70A H 0.939092 0.012626 0.245334 0.183 Uiso 1 1 calc R . . . .
H70B H 1.01522 -0.020469 0.242393 0.183 Uiso 1 1 calc R . . . .
H70C H 0.967977 -0.061483 0.272409 0.183 Uiso 1 1 calc R . . . .
C071 C 0.3280(7) 0.4672(8) 0.2035(6) 0.122(5) Uani 1 1 d . U . . .
H07A H 0.296899 0.442841 0.217424 0.183 Uiso 1 1 calc R . . . .
H07B H 0.305408 0.513872 0.196111 0.183 Uiso 1 1 calc R . . . .
H07C H 0.350617 0.454035 0.173916 0.183 Uiso 1 1 calc R . . . .
C72 C 1.0202(7) 0.5921(8) 0.3676(5) 0.111(5) Uani 1 1 d . . . . .
H72A H 1.043348 0.61453 0.379696 0.166 Uiso 1 1 calc R . . . .
H72B H 0.976085 0.619933 0.363206 0.166 Uiso 1 1 calc R . . . .
H72C H 1.019237 0.551364 0.390705 0.166 Uiso 1 1 calc R . . . .
C73 C 1.1269(7) 0.7144(9) 0.3363(7) 0.133(6) Uani 1 1 d . . . . .
H73A H 1.169197 0.697096 0.319628 0.199 Uiso 1 1 calc R . . . .
H73B H 1.128607 0.747688 0.351822 0.199 Uiso 1 1 calc R . . . .
H73C H 1.115145 0.679043 0.36065 0.199 Uiso 1 1 calc R . . . .
C74 C 0.3962(10) 0.2945(9) 0.3842(6) 0.167(10) Uani 1 1 d . . . . .
H74A H 0.439136 0.289768 0.391905 0.251 Uiso 1 1 calc R . . . .
H74B H 0.369749 0.339796 0.381676 0.251 Uiso 1 1 calc R . . . .
H74C H 0.376147 0.266111 0.4096 0.251 Uiso 1 1 calc R . . . .
C75 C 0.3212(7) 0.2808(9) 0.3117(7) 0.144(7) Uani 1 1 d . U . . .
H75A H 0.295211 0.326198 0.309192 0.216 Uiso 1 1 calc R . . . .
H75B H 0.323567 0.268398 0.281357 0.216 Uiso 1 1 calc R . . . .
H75C H 0.301273 0.252787 0.337676 0.216 Uiso 1 1 calc R . . . .
C76 C 0.4001(9) 0.2894(10) 0.1702(8) 0.161(8) Uani 1 1 d . U . . .
H76A H 0.363423 0.328817 0.167968 0.242 Uiso 1 1 calc R . . . .
H76B H 0.4117 0.277564 0.138919 0.242 Uiso 1 1 calc R . . . .
H76C H 0.388622 0.253825 0.19434 0.242 Uiso 1 1 calc R . . . .
C77 C 1.0875(9) 0.8181(8) 0.2449(7) 0.154(7) Uani 1 1 d . U . . .
H77A H 1.130303 0.801037 0.228884 0.231 Uiso 1 1 calc R . . . .
H77B H 1.056029 0.835991 0.221163 0.231 Uiso 1 1 calc R . . . .
H77C H 1.087787 0.852467 0.259884 0.231 Uiso 1 1 calc R . . . .
C78 C 0.7466(3) 0.7418(4) 0.2351(3) 0.0410(15) Uani 1 1 d . . . . .
C79 C 0.8154(3) 0.7141(4) 0.2279(3) 0.0402(15) Uani 1 1 d . . . . .
C80 C 0.8151(3) 0.4414(4) 0.2382(2) 0.0383(14) Uani 1 1 d . . . . .
C81 C 0.6943(3) 0.5962(3) 0.2637(3) 0.0394(15) Uani 1 1 d . . . . .
C82 C 0.9158(3) 0.4628(4) 0.2002(3) 0.0398(15) Uani 1 1 d . . . . .
C83 C 0.9982(3) 0.3736(4) 0.1343(3) 0.0419(16) Uani 1 1 d . . . . .
C84 C 0.9436(4) 0.3724(4) 0.1171(3) 0.0515(18) Uani 1 1 d . . . . .
H84 H 0.903937 0.404193 0.122427 0.062 Uiso 1 1 calc R . . . .
C85 C 0.5851(4) 0.3117(4) 0.2770(3) 0.054(2) Uani 1 1 d . . . . .
C86 C 0.5086(4) 0.6476(4) 0.3758(3) 0.053(2) Uani 1 1 d . . . . .
C87 C 0.7478(4) 0.1907(4) 0.2783(3) 0.0530(19) Uani 1 1 d . . . . .
H87 H 0.764673 0.144809 0.283012 0.064 Uiso 1 1 calc R . . . .
C88 C 0.4990(3) 0.5142(4) 0.3762(3) 0.0501(18) Uani 1 1 d . . . . .
C89 C 0.9113(3) 0.1660(4) 0.2733(3) 0.0515(18) Uani 1 1 d . . . . .
C90 C 0.4916(4) 0.4695(4) 0.3561(4) 0.060(2) Uani 1 1 d . . . . .
H90 H 0.487852 0.479989 0.322623 0.072 Uiso 1 1 calc R . . . .
C91 C 1.0033(5) 0.2823(5) 0.0821(4) 0.065(2) Uani 1 1 d . . . . .
H91 H 1.005237 0.251031 0.064721 0.078 Uiso 1 1 calc R . . . .
C92 C 0.4510(4) 0.6955(5) 0.3857(4) 0.073(3) Uani 1 1 d . . . . .
H92 H 0.414297 0.702845 0.369901 0.088 Uiso 1 1 calc R . . . .
C93 C 0.4993(5) 0.5010(5) 0.4249(3) 0.068(2) Uani 1 1 d . . . . .
H93 H 0.501788 0.533139 0.439644 0.081 Uiso 1 1 calc R . . . .
C94 C 0.4898(6) 0.3953(6) 0.4306(5) 0.086(3) Uani 1 1 d . . . . .
H94 H 0.48599 0.354547 0.449507 0.104 Uiso 1 1 calc R . . . .
C95 C 0.5568(5) 0.6764(5) 0.4326(4) 0.069(2) Uani 1 1 d . . . . .
H95 H 0.593154 0.670019 0.448458 0.082 Uiso 1 1 calc R . . . .
C96 C 1.1243(4) 0.4081(5) 0.1913(4) 0.073(3) Uani 1 1 d . . . . .
H96 H 1.134984 0.428074 0.158957 0.087 Uiso 1 1 calc R . . . .
C97 C 1.1708(5) 0.3815(6) 0.2234(5) 0.090(3) Uani 1 1 d . U . . .
H97 H 1.213191 0.3843 0.21288 0.108 Uiso 1 1 calc R . . . .
C98 C 0.4465(6) 0.4975(6) 0.2196(5) 0.092(4) Uani 1 1 d . . . . .
H98A H 0.478061 0.488991 0.242122 0.138 Uiso 1 1 calc R . . . .
H98B H 0.468742 0.484188 0.189953 0.138 Uiso 1 1 calc R . . . .
H98C H 0.423533 0.544025 0.212148 0.138 Uiso 1 1 calc R . . . .
C99 C 1.0911(5) 0.2036(6) 0.2339(5) 0.086(3) Uani 1 1 d . . . . .
H99A H 1.053912 0.240166 0.223152 0.129 Uiso 1 1 calc GR . . . .
H99B H 1.129038 0.206984 0.21121 0.129 Uiso 1 1 calc GR . . . .
H99C H 1.099032 0.204518 0.26581 0.129 Uiso 1 1 calc GR . . . .
C100 C 0.4805(6) 1.0640(5) 0.2391(5) 0.087(3) Uani 1 1 d . . . . .
H10A H 0.512822 1.04374 0.262097 0.131 Uiso 1 1 calc R . . . .
H10B H 0.47638 1.110545 0.228188 0.131 Uiso 1 1 calc R . . . .
H10C H 0.439048 1.058129 0.254542 0.131 Uiso 1 1 calc R . . . .
C101 C 0.4488(6) 0.8968(7) 0.3286(4) 0.092(3) Uani 1 1 d . . . . .
H10D H 0.454692 0.93899 0.327051 0.137 Uiso 1 1 calc R . . . .
H10E H 0.412407 0.89069 0.352152 0.137 Uiso 1 1 calc R . . . .
H10F H 0.487849 0.862055 0.338163 0.137 Uiso 1 1 calc R . . . .
C102 C 1.1567(6) 0.3515(7) 0.2698(5) 0.095(4) Uani 1 1 d . U . . .
H102 H 1.189624 0.331912 0.29076 0.114 Uiso 1 1 calc R . . . .
C103 C 1.1470(5) 0.0559(6) 0.2555(5) 0.102(5) Uani 1 1 d . . . . .
H10G H 1.156799 0.057144 0.286742 0.153 Uiso 1 1 calc GR . . . .
H10H H 1.183738 0.059429 0.231579 0.153 Uiso 1 1 calc GR . . . .
H10I H 1.138274 0.014743 0.257894 0.153 Uiso 1 1 calc GR . . . .
C104 C 1.1488(6) 0.5226(7) 0.3150(6) 0.108(4) Uani 1 1 d . . . . .
H10J H 1.171573 0.545898 0.326552 0.163 Uiso 1 1 calc R . . . .
H10K H 1.149869 0.48124 0.337934 0.163 Uiso 1 1 calc R . . . .
H10L H 1.169728 0.514134 0.283686 0.163 Uiso 1 1 calc R . . . .
C105 C 1.1129(7) 0.7317(7) 0.1398(5) 0.106(4) Uani 1 1 d . . . . .
H10M H 1.073224 0.730666 0.129778 0.158 Uiso 1 1 calc R . . . .
H10N H 1.104583 0.77147 0.151182 0.158 Uiso 1 1 calc R . . . .
H10O H 1.14599 0.731026 0.11239 0.158 Uiso 1 1 calc R . . . .
C106 C 0.4553(7) 0.1860(6) 0.3303(7) 0.118(5) Uani 1 1 d . . . . .
H10P H 0.498152 0.183043 0.337209 0.177 Uiso 1 1 calc R . . . .
H10Q H 0.436599 0.157274 0.356356 0.177 Uiso 1 1 calc R . . . .
H10R H 0.458893 0.172885 0.300037 0.177 Uiso 1 1 calc R . . . .
C107 C 0.5390(7) 0.2306(7) 0.1918(6) 0.114(5) Uani 1 1 d . . . . .
H10S H 0.575666 0.238653 0.201059 0.171 Uiso 1 1 calc R . . . .
H10T H 0.527385 0.195026 0.215997 0.171 Uiso 1 1 calc R . . . .
H10U H 0.550463 0.218765 0.160576 0.171 Uiso 1 1 calc R . . . .
C108 C 0.4955(11) 0.3705(8) 0.1396(6) 0.146(8) Uani 1 1 d . . . . .
H10V H 0.460055 0.410978 0.136197 0.22 Uiso 1 1 calc R . . . .
H10W H 0.532883 0.377568 0.148583 0.22 Uiso 1 1 calc R . . . .
H10X H 0.506829 0.356877 0.108952 0.22 Uiso 1 1 calc R . . . .
Si19 Si 1.29530(10) 0.12149(11) 0.59408(9) 0.0539(5) Uani 1 1 d . . . . .
Si20 Si 1.28832(14) 0.22174(13) 0.60940(10) 0.0628(6) Uani 1 1 d . . . . .
Si21 Si 0.83548(16) 0.47928(16) 0.40513(11) 0.0749(7) Uani 1 1 d . . . . .
Si22 Si 1.28283(13) 0.04138(13) 0.66325(12) 0.0718(7) Uani 1 1 d . . . . .
Si23 Si 0.74537(16) 0.47321(15) 0.53248(12) 0.0823(9) Uani 1 1 d . . . . .
Si24 Si 0.72355(17) 0.37018(17) 0.44823(14) 0.0849(9) Uani 1 1 d . . . . .
Si25 Si 1.38626(18) 0.0833(2) 0.54287(15) 0.0982(9) Uani 1 1 d . U . . .
Si26 Si 0.74381(8) 0.08456(10) 0.55151(8) 0.0467(5) Uani 1 1 d . . . . .
Si27 Si 0.79199(10) 0.41561(11) 0.47175(8) 0.0506(5) Uani 1 1 d . . . . .
N5 N 0.9546(2) 0.1734(3) 0.5220(2) 0.0368(12) Uani 1 1 d . . . . .
N6 N 1.0880(2) 0.1114(3) 0.5246(2) 0.0389(12) Uani 1 1 d . . . . .
C109 C 0.9241(3) -0.0207(3) 0.4994(2) 0.0344(13) Uani 1 1 d . . . . .
C110 C 0.9653(3) 0.0133(3) 0.5043(2) 0.0325(13) Uani 1 1 d . . . . .
C111 C 0.9381(3) 0.0733(3) 0.5177(3) 0.0370(14) Uani 1 1 d . . . . .
C112 C 1.0486(3) 0.0828(3) 0.5158(2) 0.0345(14) Uani 1 1 d . . . . .
C113 C 0.9950(3) 0.2053(3) 0.5268(2) 0.0383(14) Uani 1 1 d . . . . .
C114 C 0.8721(3) 0.0952(3) 0.5302(3) 0.0380(14) Uani 1 1 d . . . . .
H114 H 0.854451 0.135197 0.54008 0.046 Uiso 1 1 calc R . . . .
C115 C 0.8312(3) 0.0594(3) 0.5283(3) 0.0407(15) Uani 1 1 d . . . . .
C116 C 0.9718(3) 0.2725(3) 0.5262(3) 0.0439(16) Uani 1 1 d . . . . .
C117 C 1.1665(4) 0.1691(4) 0.5545(3) 0.0490(18) Uani 1 1 d . . . . .
C118 C 0.9098(4) 0.3114(3) 0.5122(3) 0.0459(16) Uani 1 1 d . . . . .
C119 C 0.7381(3) 0.1369(4) 0.5933(4) 0.056(2) Uani 1 1 d . . . . .
C120 C 1.0131(4) 0.3018(4) 0.5365(3) 0.056(2) Uani 1 1 d . . . . .
H120 H 0.997845 0.346746 0.536829 0.067 Uiso 1 1 calc R . . . .
C121 C 1.2203(4) 0.1453(4) 0.5660(4) 0.057(2) Uani 1 1 d . . . . .
C122 C 0.8615(4) 0.3503(4) 0.4975(3) 0.0535(19) Uani 1 1 d . . . . .
C123 C 0.7201(4) 0.0116(4) 0.5873(4) 0.057(2) Uani 1 1 d . . . . .
C124 C 0.6290(4) 0.1524(5) 0.5035(4) 0.074(3) Uani 1 1 d . . . . .
H124 H 0.605778 0.145915 0.534329 0.089 Uiso 1 1 calc R . . . .
C125 C 0.6923(5) 0.1723(6) 0.4130(4) 0.084(3) Uani 1 1 d . . . . .
H125 H 0.714771 0.178531 0.381818 0.1 Uiso 1 1 calc R . . . .
C126 C 1.2108(6) 0.2504(5) 0.6468(4) 0.081(3) Uani 1 1 d . . . . .
H12A H 1.174713 0.253458 0.630165 0.121 Uiso 1 1 calc R . . . .
H12B H 1.210474 0.219399 0.677886 0.121 Uiso 1 1 calc R . . . .
H12C H 1.206877 0.293193 0.651958 0.121 Uiso 1 1 calc R . . . .
C127 C 0.6595(5) 0.0030(6) 0.5878(5) 0.084(3) Uani 1 1 d . . . . .
H127 H 0.630996 0.032038 0.565233 0.101 Uiso 1 1 calc R . . . .
C128 C 1.2857(6) 0.2826(5) 0.5495(4) 0.082(3) Uani 1 1 d . . . . .
H12D H 1.325671 0.268911 0.529131 0.123 Uiso 1 1 calc R . . . .
H12E H 1.249153 0.284808 0.533717 0.123 Uiso 1 1 calc R . . . .
H12F H 1.280941 0.325556 0.554811 0.123 Uiso 1 1 calc R . . . .
C129 C 0.6268(6) 0.1964(7) 0.4192(5) 0.095(4) Uani 1 1 d . . . . .
H129 H 0.603431 0.220697 0.392348 0.114 Uiso 1 1 calc R . . . .
C130 C 0.7440(7) 0.2071(7) 0.6555(6) 0.102(4) Uani 1 1 d . U . . .
H130 H 0.737738 0.233092 0.678073 0.122 Uiso 1 1 calc R . . . .
C131 C 1.2026(6) 0.0684(6) 0.6967(5) 0.088(3) Uani 1 1 d . . . . .
H13A H 1.168937 0.078945 0.675507 0.132 Uiso 1 1 calc R . . . .
H13B H 1.196929 0.033418 0.724326 0.132 Uiso 1 1 calc R . . . .
H13C H 1.199565 0.106981 0.708055 0.132 Uiso 1 1 calc R . . . .
C132 C 0.5954(5) 0.1855(7) 0.4636(5) 0.103(5) Uani 1 1 d . . . . .
H132 H 0.549764 0.200514 0.467532 0.124 Uiso 1 1 calc R . . . .
C133 C 0.8773(7) 0.4302(7) 0.3585(5) 0.108(5) Uani 1 1 d . . . . .
H13D H 0.846328 0.414579 0.348297 0.162 Uiso 1 1 calc R . . . .
H13E H 0.895187 0.457512 0.330776 0.162 Uiso 1 1 calc R . . . .
H13F H 0.912072 0.392915 0.372399 0.162 Uiso 1 1 calc R . . . .
C134 C 0.7588(7) -0.0341(7) 0.6189(6) 0.107(4) Uani 1 1 d . U . . .
H134 H 0.800646 -0.031139 0.619343 0.129 Uiso 1 1 calc R . . . .
C135 C 0.6406(6) -0.0476(6) 0.6212(5) 0.092(3) Uani 1 1 d . U . . .
H135 H 0.59863 -0.050926 0.621876 0.111 Uiso 1 1 calc R . . . .
C136 C 0.7470(7) 0.1132(8) 0.6383(6) 0.106(4) Uani 1 1 d . U . . .
H136 H 0.74688 0.06934 0.650673 0.127 Uiso 1 1 calc R . . . .
C137 C 0.7717(8) 0.5514(6) 0.3763(5) 0.112(5) Uani 1 1 d . U . . .
H13G H 0.740498 0.536544 0.365603 0.169 Uiso 1 1 calc R . . . .
H13H H 0.749789 0.578212 0.399517 0.169 Uiso 1 1 calc R . . . .
H13I H 0.791459 0.577135 0.348543 0.169 Uiso 1 1 calc R . . . .
C138 C 0.7324(7) 0.1999(7) 0.5767(6) 0.104(4) Uani 1 1 d . U . . .
H138 H 0.723773 0.219581 0.544344 0.125 Uiso 1 1 calc R . . . .
C139 C 0.7567(8) 0.1451(8) 0.6710(6) 0.115(5) Uani 1 1 d . U . . .
H139 H 0.771312 0.122843 0.701549 0.138 Uiso 1 1 calc R . . . .
C140 C 0.6818(7) 0.4287(10) 0.3979(6) 0.142(7) Uani 1 1 d . . . . .
H14A H 0.656762 0.468978 0.407972 0.213 Uiso 1 1 calc R . . . .
H14B H 0.713463 0.438076 0.370904 0.213 Uiso 1 1 calc R . . . .
H14C H 0.652955 0.410241 0.387909 0.213 Uiso 1 1 calc R . . . .
C141 C 1.2873(7) -0.0342(6) 0.6428(6) 0.116(5) Uani 1 1 d . U . . .
H14D H 1.329255 -0.049248 0.625007 0.174 Uiso 1 1 calc R . . . .
H14E H 1.281533 -0.068531 0.67084 0.174 Uiso 1 1 calc R . . . .
H14F H 1.253256 -0.023888 0.621885 0.174 Uiso 1 1 calc R . . . .
C142 C 0.7397(8) -0.0863(8) 0.6515(7) 0.126(5) Uani 1 1 d . U . . .
H142 H 0.768772 -0.117617 0.67277 0.151 Uiso 1 1 calc R . . . .
C143 C 0.7391(9) 0.2382(9) 0.6064(7) 0.128(5) Uani 1 1 d . U . . .
H143 H 0.740079 0.281838 0.594083 0.154 Uiso 1 1 calc R . . . .
C144 C 1.3867(6) 0.0080(7) 0.5262(5) 0.0982(9) Uani 1 1 d . U . . .
H14G H 1.378862 -0.023947 0.5553 0.147 Uiso 1 1 calc R . . . .
H14H H 1.352938 0.018537 0.505087 0.147 Uiso 1 1 calc R . . . .
H14I H 1.428611 -0.010155 0.509415 0.147 Uiso 1 1 calc R . . . .
C145 C 1.3990(6) 0.1408(7) 0.4968(5) 0.0982(9) Uani 1 1 d . U . . .
H14J H 1.3653 0.153432 0.475263 0.147 Uiso 1 1 calc R . . . .
H14K H 1.398292 0.178558 0.508206 0.147 Uiso 1 1 calc R . . . .
H14L H 1.441 0.124534 0.479431 0.147 Uiso 1 1 calc R . . . .
C146 C 0.7725(9) 0.2923(9) 0.4355(8) 0.154(7) Uani 1 1 d . U . . .
H14M H 0.792817 0.264405 0.464256 0.231 Uiso 1 1 calc R . . . .
H14N H 0.745317 0.27138 0.426226 0.231 Uiso 1 1 calc R . . . .
H14O H 0.805825 0.299215 0.40922 0.231 Uiso 1 1 calc R . . . .
C147 C 0.8070(10) 0.5012(11) 0.5498(8) 0.165(8) Uani 1 1 d . U . . .
H14P H 0.823377 0.529239 0.521725 0.247 Uiso 1 1 calc R . . . .
H14Q H 0.787508 0.525606 0.574908 0.247 Uiso 1 1 calc R . . . .
H14R H 0.842416 0.463429 0.562015 0.247 Uiso 1 1 calc R . . . .
C148 C 1.4585(6) 0.0813(7) 0.5671(5) 0.0982(9) Uani 1 1 d . U . . .
H14S H 1.464481 0.048672 0.597418 0.147 Uiso 1 1 calc R . . . .
H14T H 1.496159 0.070116 0.544017 0.147 Uiso 1 1 calc R . . . .
H14U H 1.453451 0.124139 0.572793 0.147 Uiso 1 1 calc R . . . .
C149 C 0.9809(3) 0.1112(3) 0.5193(2) 0.0341(13) Uani 1 1 d . . . . .
C150 C 0.8577(3) 0.0031(3) 0.5109(3) 0.0397(15) Uani 1 1 d . . . . .
H150 H 0.830181 -0.019668 0.50663 0.048 Uiso 1 1 calc R . . . .
C151 C 1.0609(3) 0.1721(3) 0.5322(3) 0.0397(15) Uani 1 1 d . . . . .
C152 C 1.1016(3) 0.2038(4) 0.5441(3) 0.0459(17) Uani 1 1 d . . . . .
C153 C 0.6965(3) 0.1284(4) 0.4994(3) 0.0537(19) Uani 1 1 d . . . . .
C154 C 1.0757(4) 0.2676(4) 0.5464(3) 0.056(2) Uani 1 1 d . . . . .
H154 H 1.101294 0.289003 0.554954 0.067 Uiso 1 1 calc R . . . .
C155 C 0.7255(4) 0.1388(5) 0.4529(4) 0.068(2) Uani 1 1 d . . . . .
H155 H 0.770946 0.121991 0.448001 0.081 Uiso 1 1 calc R . . . .
C156 C 1.3581(6) 0.2156(7) 0.6410(4) 0.092(4) Uani 1 1 d . . . . .
H15A H 1.398387 0.200619 0.621236 0.138 Uiso 1 1 calc R . . . .
H15B H 1.354365 0.25836 0.646098 0.138 Uiso 1 1 calc R . . . .
H15C H 1.357962 0.184566 0.672027 0.138 Uiso 1 1 calc R . . . .
C157 C 1.3484(7) 0.0208(7) 0.7041(5) 0.107(5) Uani 1 1 d . . . . .
H15D H 1.390565 0.006581 0.686283 0.161 Uiso 1 1 calc R . . . .
H15E H 1.345603 0.059303 0.715421 0.161 Uiso 1 1 calc R . . . .
H15F H 1.342968 -0.01426 0.731692 0.161 Uiso 1 1 calc R . . . .
C158 C 0.6808(7) -0.0915(7) 0.6522(6) 0.108(4) Uani 1 1 d . U . . .
H158 H 0.667553 -0.125752 0.674395 0.13 Uiso 1 1 calc R . . . .
C159 C 0.6823(8) 0.5478(7) 0.5087(7) 0.142(6) Uani 1 1 d . U . . .
H15G H 0.70013 0.572492 0.479213 0.213 Uiso 1 1 calc R . . . .
H15H H 0.646504 0.536022 0.501536 0.213 Uiso 1 1 calc R . . . .
H15I H 0.666746 0.574555 0.532608 0.213 Uiso 1 1 calc R . . . .
C160 C 0.7192(10) 0.4220(9) 0.5875(7) 0.150(7) Uani 1 1 d . U . . .
H16A H 0.755233 0.383725 0.597715 0.225 Uiso 1 1 calc R . . . .
H16B H 0.704253 0.446718 0.612755 0.225 Uiso 1 1 calc R . . . .
H16C H 0.684011 0.408185 0.581683 0.225 Uiso 1 1 calc R . . . .
C161 C 0.6537(7) 0.3591(8) 0.4973(6) 0.126(6) Uani 1 1 d . . . . .
H16D H 0.627856 0.401477 0.503695 0.188 Uiso 1 1 calc R . . . .
H16E H 0.626556 0.339684 0.486281 0.188 Uiso 1 1 calc R . . . .
H16F H 0.671266 0.330426 0.526876 0.188 Uiso 1 1 calc R . . . .
C162 C 0.8934(9) 0.5089(10) 0.4247(7) 0.149(7) Uani 1 1 d . U . . .
H16G H 0.927146 0.471795 0.439963 0.224 Uiso 1 1 calc R . . . .
H16H H 0.912664 0.53484 0.396848 0.224 Uiso 1 1 calc R . . . .
H16I H 0.870994 0.535917 0.447822 0.224 Uiso 1 1 calc R . . . .
Si28 Si 0.10416(11) 0.85156(13) -0.01723(11) 0.0630(6) Uani 1 1 d . . . . .
Si29 Si 0.16040(11) 1.00090(12) -0.08860(11) 0.0624(6) Uani 1 1 d . . . . .
Si30 Si 0.20518(13) 0.84919(15) -0.14183(11) 0.0709(7) Uani 1 1 d . . . . .
Si31 Si 0.73189(15) 0.51190(15) -0.02183(12) 0.0803(8) Uani 1 1 d . . . . .
Si32 Si 0.63660(18) 0.52817(16) 0.10186(12) 0.0819(9) Uani 1 1 d . . . . .
Si33 Si 0.76884(17) 0.61436(18) 0.05714(14) 0.0869(8) Uani 1 1 d . U . . .
Si34 Si 0.75382(7) 0.89868(10) -0.05245(8) 0.0417(4) Uani 1 1 d . . . . .
Si35 Si 0.18427(9) 0.88747(10) -0.07158(9) 0.0473(5) Uani 1 1 d . . . . .
Si36 Si 0.69284(10) 0.57776(11) 0.03451(9) 0.0516(5) Uani 1 1 d . . . . .
N7 N 0.5362(2) 0.8251(3) -0.0165(2) 0.0371(12) Uani 1 1 d . . . . .
N8 N 0.4035(2) 0.8910(3) -0.0165(2) 0.0385(12) Uani 1 1 d . . . . .
C169 C 0.8107(6) 0.5466(6) 0.1057(5) 0.0869(8) Uani 1 1 d . . . . .
H16J H 0.831306 0.507399 0.093069 0.13 Uiso 1 1 calc R . . . .
H16K H 0.843448 0.559516 0.116227 0.13 Uiso 1 1 calc R . . . .
H16L H 0.779277 0.537769 0.13292 0.13 Uiso 1 1 calc R . . . .
C170 C 0.5583(3) 0.9236(3) -0.0152(2) 0.0360(14) Uani 1 1 d . . . . .
C171 C 0.5341(3) 0.9859(3) -0.0049(2) 0.0327(13) Uani 1 1 d . . . . .
C172 C 0.5128(3) 0.8876(3) -0.0144(2) 0.0338(13) Uani 1 1 d . . . . .
C173 C 0.5791(3) 1.0178(3) -0.0027(2) 0.0348(13) Uani 1 1 d . . . . .
C174 C 0.6442(3) 0.9909(3) -0.0152(3) 0.0391(15) Uani 1 1 d . . . . .
H174 H 0.67361 1.013333 -0.014031 0.047 Uiso 1 1 calc R . . . .
C175 C 0.4454(3) 0.9184(3) -0.0105(2) 0.0342(13) Uani 1 1 d . . . . .
C176 C 0.6231(3) 0.8978(3) -0.0277(2) 0.0379(14) Uani 1 1 d . . . . .
H176 H 0.638023 0.856183 -0.035322 0.046 Uiso 1 1 calc R . . . .
C177 C 0.4278(3) 0.8292(3) -0.0236(3) 0.0401(15) Uani 1 1 d . . . . .
C178 C 0.4938(3) 0.7953(3) -0.0197(3) 0.0382(14) Uani 1 1 d . . . . .
C179 C 0.5160(3) 0.7265(3) -0.0190(3) 0.0422(16) Uani 1 1 d . . . . .
C180 C 0.3855(3) 0.7982(4) -0.0331(3) 0.0466(17) Uani 1 1 d . . . . .
C181 C 0.5791(3) 0.6869(4) -0.0064(3) 0.0469(17) Uani 1 1 d . . . . .
C182 C 0.3192(3) 0.8329(4) -0.0412(3) 0.0460(17) Uani 1 1 d . . . . .
C183 C 0.7720(3) 0.8490(4) 0.0471(3) 0.0489(18) Uani 1 1 d . . . . .
H183 H 0.728304 0.873255 0.05236 0.059 Uiso 1 1 calc R . . . .
C184 C 0.8009(3) 0.8511(4) 0.0001(3) 0.0483(18) Uani 1 1 d . . . . .
C185 C 0.2630(4) 0.8552(4) -0.0479(3) 0.0495(18) Uani 1 1 d . . . . .
C186 C 0.4090(4) 0.7345(4) -0.0355(3) 0.0527(19) Uani 1 1 d . . . . .
H186 H 0.381602 0.714051 -0.043138 0.063 Uiso 1 1 calc R . . . .
C187 C 0.7842(4) 0.9675(4) -0.0904(3) 0.055(2) Uani 1 1 d . . . . .
C188 C 0.7548(3) 0.8435(4) -0.0915(3) 0.054(2) Uani 1 1 d . . . . .
C189 C 0.6277(3) 0.6476(4) 0.0066(3) 0.0492(18) Uani 1 1 d . . . . .
C190 C 0.8054(4) 0.8125(5) 0.0860(4) 0.062(2) Uani 1 1 d . . . . .
H190 H 0.784235 0.811654 0.117565 0.075 Uiso 1 1 calc R . . . .
C191 C 0.7454(6) 1.0137(6) -0.1226(4) 0.084(3) Uani 1 1 d . . . . .
H191 H 0.703046 1.012382 -0.123179 0.1 Uiso 1 1 calc R . . . .
C192 C 0.7505(5) 0.8658(6) -0.1398(4) 0.079(3) Uani 1 1 d . . . . .
H192 H 0.751112 0.909037 -0.154853 0.095 Uiso 1 1 calc R . . . .
C193 C 0.7518(6) 0.7813(5) -0.0714(5) 0.090(4) Uani 1 1 d . . . . .
H193 H 0.754523 0.764628 -0.037937 0.108 Uiso 1 1 calc R . . . .
C194 C 0.7447(6) 0.7648(6) -0.1478(5) 0.089(3) Uani 1 1 d . U . . .
H194 H 0.744606 0.73664 -0.1672 0.107 Uiso 1 1 calc R . . . .
C195 C 0.8661(6) 1.0216(6) -0.1217(5) 0.084(3) Uani 1 1 d . U . . .
H195 H 0.907272 1.024968 -0.119795 0.101 Uiso 1 1 calc R . . . .
C196 C 0.2365(6) 1.0214(5) -0.1142(5) 0.091(4) Uani 1 1 d . . . . .
H19A H 0.253474 1.004505 -0.143289 0.136 Uiso 1 1 calc R . . . .
H19B H 0.228037 1.068679 -0.122271 0.136 Uiso 1 1 calc R . . . .
H19C H 0.268013 1.001689 -0.090577 0.136 Uiso 1 1 calc R . . . .
C197 C 0.0936(6) 0.8764(6) 0.0407(5) 0.090(4) Uani 1 1 d . . . . .
H19D H 0.082602 0.923899 0.034588 0.136 Uiso 1 1 calc R . . . .
H19E H 0.058899 0.861801 0.061816 0.136 Uiso 1 1 calc R . . . .
H19F H 0.133625 0.856746 0.056045 0.136 Uiso 1 1 calc R . . . .
C198 C 0.1252(7) 0.7612(6) -0.0072(6) 0.104(4) Uani 1 1 d . . . . .
H19G H 0.13051 0.749191 -0.038098 0.156 Uiso 1 1 calc R . . . .
H19H H 0.165355 0.741019 0.007966 0.156 Uiso 1 1 calc R . . . .
H19I H 0.090629 0.746074 0.013736 0.156 Uiso 1 1 calc R . . . .
C199 C 0.8317(7) 1.0626(7) -0.1534(6) 0.101(4) Uani 1 1 d . U . . .
H199 H 0.849194 1.093354 -0.176353 0.122 Uiso 1 1 calc R . . . .
C200 C 0.7679(9) 1.0637(9) -0.1552(7) 0.125(5) Uani 1 1 d . U . . .
H200 H 0.741085 1.09654 -0.177302 0.15 Uiso 1 1 calc R . . . .
C201 C 0.0271(5) 0.8889(8) -0.0476(5) 0.114(5) Uani 1 1 d . . . . .
H20A H 0.033267 0.875449 -0.078027 0.17 Uiso 1 1 calc R . . . .
H20B H -0.007648 0.874156 -0.026638 0.17 Uiso 1 1 calc R . . . .
H20C H 0.015813 0.936392 -0.053895 0.17 Uiso 1 1 calc R . . . .
C202 C 0.2459(10) 0.7587(7) -0.1272(7) 0.143(7) Uani 1 1 d . . . . .
H20D H 0.287161 0.750196 -0.115001 0.214 Uiso 1 1 calc R . . . .
H20E H 0.218415 0.737172 -0.102669 0.214 Uiso 1 1 calc R . . . .
H20F H 0.25314 0.741928 -0.156229 0.214 Uiso 1 1 calc R . . . .
C203 C 0.1008(8) 1.0396(7) -0.1345(7) 0.141(7) Uani 1 1 d . . . . .
H20G H 0.118252 1.023209 -0.163766 0.212 Uiso 1 1 calc R . . . .
H20H H 0.060565 1.028844 -0.121671 0.212 Uiso 1 1 calc R . . . .
H20I H 0.092448 1.08687 -0.142129 0.212 Uiso 1 1 calc R . . . .
C204 C 0.2614(9) 0.8905(9) -0.1840(6) 0.143(7) Uani 1 1 d . . . . .
H20J H 0.301323 0.879987 -0.169358 0.214 Uiso 1 1 calc R . . . .
H20K H 0.271156 0.875426 -0.214042 0.214 Uiso 1 1 calc R . . . .
H20L H 0.24133 0.937609 -0.190842 0.214 Uiso 1 1 calc R . . . .
C205 C 0.6899(11) 0.4488(7) 0.1341(6) 0.157(9) Uani 1 1 d . . . . .
H20M H 0.72498 0.456986 0.145642 0.235 Uiso 1 1 calc R . . . .
H20N H 0.664659 0.428745 0.161504 0.235 Uiso 1 1 calc R . . . .
H20O H 0.707904 0.419579 0.112045 0.235 Uiso 1 1 calc R . . . .
C206 C 0.7860(8) 0.4316(6) 0.0076(6) 0.134(7) Uani 1 1 d . . . . .
H20P H 0.762724 0.412062 0.036574 0.201 Uiso 1 1 calc R . . . .
H20Q H 0.799871 0.402559 -0.014741 0.201 Uiso 1 1 calc R . . . .
H20R H 0.823791 0.438345 0.016351 0.201 Uiso 1 1 calc R . . . .
C207 C 0.5699(9) 0.5113(10) 0.0802(7) 0.160(9) Uani 1 1 d . . . . .
H20S H 0.588086 0.482523 0.057767 0.24 Uiso 1 1 calc R . . . .
H20T H 0.545329 0.490406 0.107602 0.24 Uiso 1 1 calc R . . . .
H20U H 0.541351 0.552333 0.06378 0.24 Uiso 1 1 calc R . . . .
C208 C 0.8362(6) 0.6238(8) 0.0074(7) 0.128(6) Uani 1 1 d . . . . .
H20V H 0.860647 0.581185 0.000816 0.192 Uiso 1 1 calc R . . . .
H20W H 0.817844 0.652833 -0.02175 0.192 Uiso 1 1 calc R . . . .
H20X H 0.864906 0.642342 0.017549 0.192 Uiso 1 1 calc R . . . .
C209 C 0.7242(6) 0.6969(6) 0.0681(5) 0.0869(8) Uani 1 1 d . U . . .
H20Y H 0.705823 0.725224 0.038713 0.13 Uiso 1 1 calc R . . . .
H H 0.689541 0.693529 0.093978 0.13 Uiso 1 1 calc R . . . .
HA H 0.753713 0.715276 0.077284 0.13 Uiso 1 1 calc R . . . .
C210 C 0.6677(3) 0.9317(3) -0.0296(2) 0.0376(14) Uani 1 1 d . . . . .
C211 C 0.4728(3) 0.6982(4) -0.0271(3) 0.0517(19) Uani 1 1 d . . . . .
H211 H 0.486575 0.653148 -0.026924 0.062 Uiso 1 1 calc R . . . .
C212 C 0.8454(4) 0.9718(5) -0.0896(4) 0.067(2) Uani 1 1 d . . . . .
H212 H 0.873004 0.940711 -0.067235 0.08 Uiso 1 1 calc R . . . .
C213 C 0.8704(4) 0.7765(6) 0.0797(4) 0.073(3) Uani 1 1 d . . . . .
H213 H 0.893348 0.750592 0.106424 0.087 Uiso 1 1 calc R . . . .
C214 C 0.8659(4) 0.8163(5) -0.0067(4) 0.066(3) Uani 1 1 d . . . . .
H214 H 0.886926 0.816953 -0.038206 0.08 Uiso 1 1 calc R . . . .
C215 C 0.7449(6) 0.8234(6) -0.1682(5) 0.093(3) Uani 1 1 d . U . . .
H215 H 0.741408 0.839033 -0.201665 0.111 Uiso 1 1 calc R . . . .
C216 C 0.8997(5) 0.7804(6) 0.0331(4) 0.086(4) Uani 1 1 d . . . . .
H216 H 0.944021 0.757951 0.028032 0.103 Uiso 1 1 calc R . . . .
C217 C 0.7446(7) 0.7417(8) -0.0995(6) 0.105(4) Uani 1 1 d . U . . .
H217 H 0.739873 0.699777 -0.08499 0.126 Uiso 1 1 calc R . . . .
C218 C 0.6040(8) 0.5834(8) 0.1450(6) 0.126(6) Uani 1 1 d . . . . .
H21A H 0.639695 0.591366 0.155753 0.188 Uiso 1 1 calc R . . . .
H21B H 0.57568 0.624734 0.128958 0.188 Uiso 1 1 calc R . . . .
H21C H 0.579658 0.562807 0.172781 0.188 Uiso 1 1 calc R . . . .
C219 C 0.1271(7) 1.0320(7) -0.0337(5) 0.104(4) Uani 1 1 d . U . . .
H21D H 0.087143 1.020812 -0.020748 0.156 Uiso 1 1 calc R . . . .
H21E H 0.158248 1.012365 -0.009803 0.156 Uiso 1 1 calc R . . . .
H21F H 0.118273 1.079355 -0.041497 0.156 Uiso 1 1 calc R . . . .
C220 C 0.7766(8) 0.5481(8) -0.0764(6) 0.123(5) Uani 1 1 d . U . . .
H22A H 0.814652 0.554144 -0.0675 0.184 Uiso 1 1 calc R . . . .
H22B H 0.790095 0.518994 -0.098697 0.184 Uiso 1 1 calc R . . . .
H22C H 0.748897 0.590214 -0.091797 0.184 Uiso 1 1 calc R . . . .
C221 C 0.1287(8) 0.8642(9) -0.1643(7) 0.135(6) Uani 1 1 d . U . . .
H22D H 0.102136 0.84107 -0.140274 0.202 Uiso 1 1 calc R . . . .
H22E H 0.106489 0.910985 -0.17084 0.202 Uiso 1 1 calc R . . . .
H22F H 0.136315 0.848802 -0.19404 0.202 Uiso 1 1 calc R . . . .
C222 C 0.6626(10) 0.5038(12) -0.0447(8) 0.184(11) Uani 1 1 d . . . . .
H22G H 0.635856 0.484758 -0.017861 0.275 Uiso 1 1 calc R . . . .
H22H H 0.636977 0.546792 -0.060748 0.275 Uiso 1 1 calc R . . . .
H22I H 0.678175 0.475571 -0.067648 0.275 Uiso 1 1 calc R . . . .
C223 C 1.1621(6) 0.2463(6) 0.4249(5) 0.152(7) Uani 1 1 d D U . . .
C224 C 1.1999(6) 0.2815(8) 0.4319(6) 0.205(10) Uani 1 1 d DG U . . .
H224 H 1.244032 0.260779 0.436477 0.246 Uiso 1 1 calc R . . . .
C225 C 1.1732(9) 0.3470(8) 0.4323(6) 0.210(11) Uani 1 1 d G U . . .
H225 H 1.199088 0.371081 0.437062 0.252 Uiso 1 1 calc R . . . .
C226 C 1.1087(9) 0.3773(6) 0.4256(6) 0.200(10) Uani 1 1 d G U . . .
H226 H 1.090451 0.422081 0.425846 0.239 Uiso 1 1 calc R . . . .
C227 C 1.0709(6) 0.3421(7) 0.4186(5) 0.179(9) Uani 1 1 d G U . . .
H227 H 1.026758 0.362778 0.414045 0.215 Uiso 1 1 calc R . . . .
C228 C 1.0976(6) 0.2766(7) 0.4183(5) 0.135(6) Uani 1 1 d DG U . . .
H228 H 1.071702 0.252476 0.41346 0.162 Uiso 1 1 calc R . . . .
C229 C 1.1916(11) 0.1757(8) 0.4248(14) 0.32(2) Uani 1 1 d D U . . .
H22J H 1.159011 0.157862 0.419517 0.486 Uiso 1 1 calc R . . . .
H22K H 1.226914 0.17075 0.399137 0.486 Uiso 1 1 calc R . . . .
H22L H 1.208192 0.152292 0.455853 0.486 Uiso 1 1 calc R . . . .
C230 C 0.3880(9) 0.7362(9) 0.0909(7) 0.131(6) Uani 1 1 d . U . . .
H230 H 0.414431 0.760388 0.094516 0.157 Uiso 1 1 calc R . . . .
C231 C 0.2904(10) 0.7268(10) 0.0761(7) 0.138(6) Uani 1 1 d . U . . .
H231 H 0.246348 0.747194 0.071344 0.166 Uiso 1 1 calc R . . . .
C232 C 0.4111(10) 0.6698(10) 0.0924(7) 0.143(6) Uani 1 1 d . U . . .
H232 H 0.455089 0.649009 0.097432 0.172 Uiso 1 1 calc R . . . .
C233 C 0.3757(12) 0.6316(12) 0.0872(9) 0.166(8) Uani 1 1 d . U . . .
H233 H 0.3933 0.585717 0.092425 0.199 Uiso 1 1 calc R . . . .
C234 C 0.3141(12) 0.6620(12) 0.0743(9) 0.167(8) Uani 1 1 d . U . . .
H234 H 0.289746 0.639911 0.064914 0.201 Uiso 1 1 calc R . . . .
C235 C 0.3233(9) 0.7644(9) 0.0838(7) 0.121(5) Uani 1 1 d . U . . .
C236 C 0.2993(11) 0.8341(10) 0.0830(8) 0.168(8) Uani 1 1 d . U . . .
H23A H 0.333458 0.848508 0.089866 0.252 Uiso 1 1 calc R . . . .
H23B H 0.285639 0.858255 0.051296 0.252 Uiso 1 1 calc R . . . .
H23C H 0.262604 0.841957 0.107458 0.252 Uiso 1 1 calc R . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 Si2 2.361(4) . ?
Si1 C62 1.864(12) . ?
Si1 C73 1.879(17) . ?
Si1 C77 1.864(15) . ?
Si2 Si11 2.354(4) . ?
Si2 Si12 2.338(4) . ?
Si2 C32 1.821(9) . ?
Si3 Si17 2.355(3) . ?
Si3 C47 1.864(9) . ?
Si3 C49 1.879(10) . ?
Si3 C56 1.874(11) . ?
Si4 Si18 2.338(3) . ?
Si4 C51 1.876(10) . ?
Si4 C53 1.857(11) . ?
Si4 C60 1.906(11) . ?
Si5 Si18 2.337(3) . ?
Si5 C54 1.855(12) . ?
Si5 C99 1.877(12) . ?
Si5 C103 1.870(11) . ?
Si6 Si17 2.342(3) . ?
Si6 C65 1.913(12) . ?
Si6 C68 1.873(12) . ?
Si6 C101 1.825(13) . ?
Si7 Si17 2.348(3) . ?
Si7 C66 1.855(12) . ?
Si7 C67 1.873(11) . ?
Si7 C100 1.872(11) . ?
Si8 Si10 2.342(4) . ?
Si8 Si14 2.350(4) . ?
Si8 Si15 2.364(5) . ?
Si8 C34 1.847(8) . ?
Si9 Si18 2.345(4) . ?
Si9 C61 1.867(12) . ?
Si9 C63 1.900(13) . ?
Si9 C70 1.883(14) . ?
Si10 C64 1.922(13) . ?
Si10 C071 1.874(13) . ?
Si10 C98 1.884(12) . ?
Si11 C58 1.866(11) . ?
Si11 C72 1.874(12) . ?
Si11 C104 1.904(12) . ?
Si12 C59 1.890(13) . ?
Si12 C69 1.873(11) . ?
Si12 C105 1.874(13) . ?
Si13 C12 1.881(8) . ?
Si13 C24 1.885(8) . ?
Si13 C82 1.889(6) . ?
Si13 C83 1.868(7) . ?
Si14 C74 1.897(18) . ?
Si14 C75 1.850(16) . ?
Si14 C106 1.856(14) . ?
Si15 C76 1.864(16) . ?
Si15 C107 1.847(14) . ?
Si15 C108 1.894(17) . ?
Si16 C22 1.895(6) . ?
Si16 C33 1.879(9) . ?
Si16 C86 1.856(9) . ?
Si16 C88 1.907(8) . ?
Si17 C25 1.839(7) . ?
Si18 C89 1.842(8) . ?
N1 C1 1.317(9) . ?
N1 C78 1.348(9) . ?
N2 C5 1.344(9) . ?
N2 C9 1.336(9) . ?
N3 C6 1.313(9) . ?
N3 C79 1.344(9) . ?
N4 C10 1.335(9) . ?
N4 C14 1.327(10) . ?
C1 C6 1.452(8) . ?
C1 C81 1.469(9) . ?
C2 C3 1.402(10) . ?
C2 C6 1.453(10) . ?
C2 C13 1.416(8) . ?
C3 C7 1.453(8) . ?
C3 C80 1.408(10) . ?
C4 C7 1.383(10) . ?
C4 C10 1.463(10) . ?
C4 C15 1.403(9) . ?
C5 C14 1.430(9) . ?
C5 C21 1.444(10) . ?
C7 C81 1.417(10) . ?
C8 H8 0.95 . ?
C8 C80 1.406(9) . ?
C8 C82 1.390(10) . ?
C9 C10 1.425(9) . ?
C9 C80 1.454(10) . ?
C11 C20 1.441(9) . ?
C11 C28 1.368(11) . ?
C11 C78 1.415(11) . ?
C12 C16 1.380(11) . ?
C12 C40 1.379(12) . ?
C13 H13 0.95 . ?
C13 C82 1.392(10) . ?
C14 C23 1.426(11) . ?
C15 H15 0.95 . ?
C15 C22 1.383(10) . ?
C16 H16 0.95 . ?
C16 C41 1.388(14) . ?
C17 C21 1.414(11) . ?
C17 C89 1.193(11) . ?
C18 C27 1.443(10) . ?
C18 C29 1.388(11) . ?
C18 C79 1.416(10) . ?
C19 H19 0.95 . ?
C19 C22 1.403(11) . ?
C19 C81 1.400(9) . ?
C20 C25 1.206(10) . ?
C21 C87 1.378(11) . ?
C23 C30 1.380(11) . ?
C23 C85 1.432(11) . ?
C24 C31 1.384(13) . ?
C24 C96 1.397(11) . ?
C26 H26 0.95 . ?
C26 C86 1.389(13) . ?
C26 C95 1.390(14) . ?
C27 C32 1.214(11) . ?
C28 H28 0.95 . ?
C28 C29 1.400(10) . ?
C29 H29 0.95 . ?
C30 H30 0.95 . ?
C30 C87 1.396(11) . ?
C31 H31 0.95 . ?
C31 C55 1.394(14) . ?
C33 C35 1.370(13) . ?
C33 C42 1.416(11) . ?
C34 C85 1.200(11) . ?
C35 H35 0.95 . ?
C35 C50 1.369(14) . ?
C36 H36 0.95 . ?
C36 C84 1.391(12) . ?
C36 C91 1.376(13) . ?
C37 H37 0.95 . ?
C37 C43 1.383(13) . ?
C37 C83 1.385(10) . ?
C38 H38 0.95 . ?
C38 C41 1.347(15) . ?
C38 C44 1.366(15) . ?
C39 H39 0.95 . ?
C39 C90 1.383(14) . ?
C39 C94 1.341(16) . ?
C40 H40 0.95 . ?
C40 C44 1.394(13) . ?
C41 H41 0.95 . ?
C42 H42 0.95 . ?
C42 C48 1.357(16) . ?
C43 H43 0.95 . ?
C43 C91 1.396(14) . ?
C44 H44 0.95 . ?
C45 H45 0.95 . ?
C45 C93 1.374(16) . ?
C45 C94 1.402(17) . ?
C46 H46 0.95 . ?
C46 C48 1.379(17) . ?
C46 C50 1.396(14) . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C48 H48 0.95 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 H50 0.95 . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C52 H52 0.95 . ?
C52 C57 1.382(16) . ?
C52 C95 1.346(14) . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C55 H55 0.95 . ?
C55 C102 1.369(18) . ?
C56 H56A 0.98 . ?
C56 H56B 0.98 . ?
C56 H56C 0.98 . ?
C57 H57 0.95 . ?
C57 C92 1.380(15) . ?
C58 H58A 0.98 . ?
C58 H58B 0.98 . ?
C58 H58C 0.98 . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?
C61 H61A 0.98 . ?
C61 H61B 0.98 . ?
C61 H61C 0.98 . ?
C62 H62A 0.98 . ?
C62 H62B 0.98 . ?
C62 H62C 0.98 . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C66 H66A 0.98 . ?
C66 H66B 0.98 . ?
C66 H66C 0.98 . ?
C67 H67A 0.98 . ?
C67 H67B 0.98 . ?
C67 H67C 0.98 . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C69 H69A 0.98 . ?
C69 H69B 0.98 . ?
C69 H69C 0.98 . ?
C70 H70A 0.98 . ?
C70 H70B 0.98 . ?
C70 H70C 0.98 . ?
C071 H07A 0.98 . ?
C071 H07B 0.98 . ?
C071 H07C 0.98 . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
C73 H73A 0.98 . ?
C73 H73B 0.98 . ?
C73 H73C 0.98 . ?
C74 H74A 0.98 . ?
C74 H74B 0.98 . ?
C74 H74C 0.98 . ?
C75 H75A 0.98 . ?
C75 H75B 0.98 . ?
C75 H75C 0.98 . ?
C76 H76A 0.98 . ?
C76 H76B 0.98 . ?
C76 H76C 0.98 . ?
C77 H77A 0.98 . ?
C77 H77B 0.98 . ?
C77 H77C 0.98 . ?
C78 C79 1.443(8) . ?
C83 C84 1.396(11) . ?
C84 H84 0.95 . ?
C86 C92 1.414(12) . ?
C87 H87 0.95 . ?
C88 C90 1.346(12) . ?
C88 C93 1.365(13) . ?
C90 H90 0.95 . ?
C91 H91 0.95 . ?
C92 H92 0.95 . ?
C93 H93 0.95 . ?
C94 H94 0.95 . ?
C95 H95 0.95 . ?
C96 H96 0.95 . ?
C96 C97 1.388(16) . ?
C97 H97 0.95 . ?
C97 C102 1.367(18) . ?
C98 H98A 0.98 . ?
C98 H98B 0.98 . ?
C98 H98C 0.98 . ?
C99 H99A 0.98 . ?
C99 H99B 0.98 . ?
C99 H99C 0.98 . ?
C100 H10A 0.98 . ?
C100 H10B 0.98 . ?
C100 H10C 0.98 . ?
C101 H10D 0.98 . ?
C101 H10E 0.98 . ?
C101 H10F 0.98 . ?
C102 H102 0.95 . ?
C103 H10G 0.98 . ?
C103 H10H 0.98 . ?
C103 H10I 0.98 . ?
C104 H10J 0.98 . ?
C104 H10K 0.98 . ?
C104 H10L 0.98 . ?
C105 H10M 0.98 . ?
C105 H10N 0.98 . ?
C105 H10O 0.98 . ?
C106 H10P 0.98 . ?
C106 H10Q 0.98 . ?
C106 H10R 0.98 . ?
C107 H10S 0.98 . ?
C107 H10T 0.98 . ?
C107 H10U 0.98 . ?
C108 H10V 0.98 . ?
C108 H10W 0.98 . ?
C108 H10X 0.98 . ?
Si19 Si20 2.347(3) . ?
Si19 Si22 2.349(4) . ?
Si19 Si25 2.342(4) . ?
Si19 C121 1.836(8) . ?
Si20 C126 1.877(12) . ?
Si20 C128 1.897(11) . ?
Si20 C156 1.881(12) . ?
Si21 Si27 2.334(4) . ?
Si21 C133 1.891(12) . ?
Si21 C137 1.873(14) . ?
Si21 C162 1.847(19) . ?
Si22 C131 1.861(11) . ?
Si22 C141 1.902(11) . ?
Si22 C157 1.900(13) . ?
Si23 Si27 2.351(4) . ?
Si23 C147 1.86(2) . ?
Si23 C159 1.849(16) . ?
Si23 C160 1.823(19) . ?
Si24 Si27 2.349(4) . ?
Si24 C140 1.837(16) . ?
Si24 C146 1.818(19) . ?
Si24 C161 1.939(16) . ?
Si25 C144 1.866(14) . ?
Si25 C145 1.643(15) . ?
Si25 C148 1.840(14) . ?
Si26 C115 1.881(6) . ?
Si26 C119 1.861(8) . ?
Si26 C123 1.862(9) . ?
Si26 C153 1.857(9) . ?
Si27 C122 1.849(9) . ?
N5 C113 1.356(9) . ?
N5 C149 1.338(8) . ?
N6 C112 1.323(9) . ?
N6 C151 1.353(9) . ?
C109 C110 1.407(9) . ?
C109 C112 1.473(8) 2_756 ?
C109 C150 1.402(8) . ?
C110 C110 1.455(11) 2_756 ?
C110 C111 1.406(9) . ?
C111 C114 1.394(8) . ?
C111 C149 1.474(9) . ?
C112 C149 1.420(8) . ?
C113 C116 1.414(10) . ?
C113 C151 1.419(9) . ?
C114 H114 0.95 . ?
C114 C115 1.403(10) . ?
C115 C150 1.391(10) . ?
C116 C118 1.427(10) . ?
C116 C120 1.394(11) . ?
C117 C121 1.203(11) . ?
C117 C152 1.435(10) . ?
C118 C122 1.199(11) . ?
C119 C136 1.296(18) . ?
C119 C138 1.330(17) . ?
C120 H120 0.95 . ?
C120 C154 1.384(11) . ?
C123 C127 1.410(12) . ?
C123 C134 1.352(18) . ?
C124 H124 0.95 . ?
C124 C132 1.391(17) . ?
C124 C153 1.408(10) . ?
C125 H125 0.95 . ?
C125 C129 1.369(16) . ?
C125 C155 1.388(15) . ?
C126 H12A 0.98 . ?
C126 H12B 0.98 . ?
C126 H12C 0.98 . ?
C127 H127 0.95 . ?
C127 C135 1.403(17) . ?
C128 H12D 0.98 . ?
C128 H12E 0.98 . ?
C128 H12F 0.98 . ?
C129 H129 0.95 . ?
C129 C132 1.352(19) . ?
C130 H130 0.95 . ?
C130 C139 1.29(2) . ?
C130 C143 1.42(2) . ?
C131 H13A 0.98 . ?
C131 H13B 0.98 . ?
C131 H13C 0.98 . ?
C132 H132 0.95 . ?
C133 H13D 0.98 . ?
C133 H13E 0.98 . ?
C133 H13F 0.98 . ?
C134 H134 0.95 . ?
C134 C142 1.42(2) . ?
C135 H135 0.95 . ?
C135 C158 1.35(2) . ?
C136 H136 0.95 . ?
C136 C139 1.41(2) . ?
C137 H13G 0.98 . ?
C137 H13H 0.98 . ?
C137 H13I 0.98 . ?
C138 H138 0.95 . ?
C138 C143 1.42(2) . ?
C139 H139 0.95 . ?
C140 H14A 0.98 . ?
C140 H14B 0.98 . ?
C140 H14C 0.98 . ?
C141 H14D 0.98 . ?
C141 H14E 0.98 . ?
C141 H14F 0.98 . ?
C142 H142 0.95 . ?
C142 C158 1.34(2) . ?
C143 H143 0.95 . ?
C144 H14G 0.98 . ?
C144 H14H 0.98 . ?
C144 H14I 0.98 . ?
C145 H14J 0.98 . ?
C145 H14K 0.98 . ?
C145 H14L 0.98 . ?
C146 H14M 0.98 . ?
C146 H14N 0.98 . ?
C146 H14O 0.98 . ?
C147 H14P 0.98 . ?
C147 H14Q 0.98 . ?
C147 H14R 0.98 . ?
C148 H14S 0.98 . ?
C148 H14T 0.98 . ?
C148 H14U 0.98 . ?
C150 H150 0.95 . ?
C151 C152 1.441(10) . ?
C152 C154 1.365(11) . ?
C153 C155 1.381(13) . ?
C154 H154 0.95 . ?
C155 H155 0.95 . ?
C156 H15A 0.98 . ?
C156 H15B 0.98 . ?
C156 H15C 0.98 . ?
C157 H15D 0.98 . ?
C157 H15E 0.98 . ?
C157 H15F 0.98 . ?
C158 H158 0.95 . ?
C159 H15G 0.98 . ?
C159 H15H 0.98 . ?
C159 H15I 0.98 . ?
C160 H16A 0.98 . ?
C160 H16B 0.98 . ?
C160 H16C 0.98 . ?
C161 H16D 0.98 . ?
C161 H16E 0.98 . ?
C161 H16F 0.98 . ?
C162 H16G 0.98 . ?
C162 H16H 0.98 . ?
C162 H16I 0.98 . ?
Si28 Si35 2.351(3) . ?
Si28 C197 1.861(13) . ?
Si28 C198 1.869(12) . ?
Si28 C201 1.897(12) . ?
Si29 Si35 2.343(3) . ?
Si29 C196 1.862(11) . ?
Si29 C203 1.880(15) . ?
Si29 C219 1.845(14) . ?
Si30 Si35 2.333(3) . ?
Si30 C202 1.888(15) . ?
Si30 C204 1.871(15) . ?
Si30 C221 1.818(18) . ?
Si31 Si36 2.354(4) . ?
Si31 C206 1.878(14) . ?
Si31 C220 1.849(16) . ?
Si31 C222 1.85(2) . ?
Si32 Si36 2.339(4) . ?
Si32 C205 1.886(16) . ?
Si32 C207 1.879(18) . ?
Si32 C218 1.879(14) . ?
Si33 Si36 2.344(4) . ?
Si33 C169 1.883(13) . ?
Si33 C208 1.905(16) . ?
Si33 C209 1.868(12) . ?
Si34 C184 1.878(8) . ?
Si34 C187 1.880(9) . ?
Si34 C188 1.877(8) . ?
Si34 C210 1.873(6) . ?
Si35 C185 1.835(8) . ?
Si36 C189 1.856(8) . ?
N7 C172 1.336(9) . ?
N7 C178 1.341(9) . ?
N8 C175 1.322(8) . ?
N8 C177 1.365(9) . ?
C169 H16J 0.98 . ?
C169 H16K 0.98 . ?
C169 H16L 0.98 . ?
C170 C171 1.412(9) . ?
C170 C172 1.470(9) . ?
C170 C176 1.381(8) . ?
C171 C171 1.443(11) 2_675 ?
C171 C173 1.416(9) . ?
C172 C175 1.422(8) . ?
C173 C174 1.391(9) . ?
C173 C175 1.477(9) 2_675 ?
C174 H174 0.95 . ?
C174 C210 1.400(10) . ?
C176 H176 0.95 . ?
C176 C210 1.413(10) . ?
C177 C178 1.418(9) . ?
C177 C180 1.428(10) . ?
C178 C179 1.447(10) . ?
C179 C181 1.438(9) . ?
C179 C211 1.387(11) . ?
C180 C182 1.447(9) . ?
C180 C186 1.365(11) . ?
C181 C189 1.192(11) . ?
C182 C185 1.209(10) . ?
C183 H183 0.95 . ?
C183 C184 1.395(12) . ?
C183 C190 1.380(13) . ?
C184 C214 1.400(10) . ?
C186 H186 0.95 . ?
C186 C211 1.408(10) . ?
C187 C191 1.368(16) . ?
C187 C212 1.390(12) . ?
C188 C192 1.366(15) . ?
C188 C193 1.374(15) . ?
C190 H190 0.95 . ?
C190 C213 1.406(12) . ?
C191 H191 0.95 . ?
C191 C200 1.42(2) . ?
C192 H192 0.95 . ?
C192 C215 1.455(16) . ?
C193 H193 0.95 . ?
C193 C217 1.412(18) . ?
C194 H194 0.95 . ?
C194 C215 1.285(18) . ?
C194 C217 1.359(19) . ?
C195 H195 0.95 . ?
C195 C199 1.269(19) . ?
C195 C212 1.394(16) . ?
C196 H19A 0.98 . ?
C196 H19B 0.98 . ?
C196 H19C 0.98 . ?
C197 H19D 0.98 . ?
C197 H19E 0.98 . ?
C197 H19F 0.98 . ?
C198 H19G 0.98 . ?
C198 H19H 0.98 . ?
C198 H19I 0.98 . ?
C199 H199 0.95 . ?
C199 C200 1.41(2) . ?
C200 H200 0.95 . ?
C201 H20A 0.98 . ?
C201 H20B 0.98 . ?
C201 H20C 0.98 . ?
C202 H20D 0.98 . ?
C202 H20E 0.98 . ?
C202 H20F 0.98 . ?
C203 H20G 0.98 . ?
C203 H20H 0.98 . ?
C203 H20I 0.98 . ?
C204 H20J 0.98 . ?
C204 H20K 0.98 . ?
C204 H20L 0.98 . ?
C205 H20M 0.98 . ?
C205 H20N 0.98 . ?
C205 H20O 0.98 . ?
C206 H20P 0.98 . ?
C206 H20Q 0.98 . ?
C206 H20R 0.98 . ?
C207 H20S 0.98 . ?
C207 H20T 0.98 . ?
C207 H20U 0.98 . ?
C208 H20V 0.98 . ?
C208 H20W 0.98 . ?
C208 H20X 0.98 . ?
C209 H20Y 0.98 . ?
C209 H 0.98 . ?
C209 HA 0.98 . ?
C211 H211 0.95 . ?
C212 H212 0.95 . ?
C213 H213 0.95 . ?
C213 C216 1.387(16) . ?
C214 H214 0.95 . ?
C214 C216 1.400(15) . ?
C215 H215 0.95 . ?
C216 H216 0.95 . ?
C217 H217 0.95 . ?
C218 H21A 0.98 . ?
C218 H21B 0.98 . ?
C218 H21C 0.98 . ?
C219 H21D 0.98 . ?
C219 H21E 0.98 . ?
C219 H21F 0.98 . ?
C220 H22A 0.98 . ?
C220 H22B 0.98 . ?
C220 H22C 0.98 . ?
C221 H22D 0.98 . ?
C221 H22E 0.98 . ?
C221 H22F 0.98 . ?
C222 H22G 0.98 . ?
C222 H22H 0.98 . ?
C222 H22I 0.98 . ?
C223 C224 1.39 . ?
C223 C228 1.39 . ?
C223 C229 1.496(6) . ?
C224 H224 0.95 . ?
C224 C225 1.39 . ?
C225 H225 0.95 . ?
C225 C226 1.39 . ?
C226 H226 0.95 . ?
C226 C227 1.39 . ?
C227 H227 0.95 . ?
C227 C228 1.39 . ?
C228 H228 0.95 . ?
C229 H22J 0.98 . ?
C229 H22K 0.98 . ?
C229 H22L 0.98 . ?
C230 H230 0.95 . ?
C230 C232 1.39(2) . ?
C230 C235 1.39(2) . ?
C231 H231 0.95 . ?
C231 C234 1.38(3) . ?
C231 C235 1.36(2) . ?
C232 H232 0.95 . ?
C232 C233 1.38(3) . ?
C233 H233 0.95 . ?
C233 C234 1.38(3) . ?
C234 H234 0.95 . ?
C235 C236 1.47(2) . ?
C236 H23A 0.98 . ?
C236 H23B 0.98 . ?
C236 H23C 0.98 . ?

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
C62 Si1 Si2 108.4(4) . . ?
C62 Si1 C73 111.3(8) . . ?
C62 Si1 C77 108.6(8) . . ?
C73 Si1 Si2 110.6(5) . . ?
C77 Si1 Si2 107.8(6) . . ?
C77 Si1 C73 110.0(9) . . ?
Si11 Si2 Si1 110.67(17) . . ?
Si12 Si2 Si1 111.87(14) . . ?
Si12 Si2 Si11 112.27(14) . . ?
C32 Si2 Si1 105.1(3) . . ?
C32 Si2 Si11 105.1(3) . . ?
C32 Si2 Si12 111.4(3) . . ?
C47 Si3 Si17 106.8(4) . . ?
C47 Si3 C49 111.8(5) . . ?
C47 Si3 C56 108.1(5) . . ?
C49 Si3 Si17 112.8(4) . . ?
C56 Si3 Si17 108.7(4) . . ?
C56 Si3 C49 108.5(6) . . ?
C51 Si4 Si18 108.5(4) . . ?
C51 Si4 C60 107.9(5) . . ?
C53 Si4 Si18 110.0(4) . . ?
C53 Si4 C51 111.7(5) . . ?
C53 Si4 C60 110.5(6) . . ?
C60 Si4 Si18 108.1(4) . . ?
C54 Si5 Si18 109.4(4) . . ?
C54 Si5 C99 110.7(6) . . ?
C54 Si5 C103 110.7(6) . . ?
C99 Si5 Si18 109.1(4) . . ?
C103 Si5 Si18 107.9(4) . . ?
C103 Si5 C99 109.1(6) . . ?
C65 Si6 Si17 106.7(4) . . ?
C68 Si6 Si17 109.8(4) . . ?
C68 Si6 C65 105.7(6) . . ?
C101 Si6 Si17 111.1(4) . . ?
C101 Si6 C65 112.3(6) . . ?
C101 Si6 C68 111.0(6) . . ?
C66 Si7 Si17 109.6(5) . . ?
C66 Si7 C67 108.2(7) . . ?
C66 Si7 C100 108.0(6) . . ?
C67 Si7 Si17 111.3(4) . . ?
C100 Si7 Si17 110.5(4) . . ?
C100 Si7 C67 109.3(6) . . ?
Si10 Si8 Si14 115.31(15) . . ?
Si10 Si8 Si15 109.91(18) . . ?
Si14 Si8 Si15 114.13(17) . . ?
C34 Si8 Si10 111.3(3) . . ?
C34 Si8 Si14 104.7(3) . . ?
C34 Si8 Si15 100.3(3) . . ?
C61 Si9 Si18 112.4(5) . . ?
C61 Si9 C63 108.2(7) . . ?
C61 Si9 C70 108.7(7) . . ?
C63 Si9 Si18 109.4(4) . . ?
C70 Si9 Si18 108.9(4) . . ?
C70 Si9 C63 109.2(7) . . ?
C64 Si10 Si8 110.2(5) . . ?
C071 Si10 Si8 109.2(5) . . ?
C071 Si10 C64 109.8(7) . . ?
C071 Si10 C98 108.4(7) . . ?
C98 Si10 Si8 106.9(4) . . ?
C98 Si10 C64 112.2(6) . . ?
C58 Si11 Si2 108.7(5) . . ?
C58 Si11 C72 108.4(6) . . ?
C58 Si11 C104 111.0(7) . . ?
C72 Si11 Si2 108.9(5) . . ?
C72 Si11 C104 111.0(7) . . ?
C104 Si11 Si2 108.9(5) . . ?
C59 Si12 Si2 112.1(4) . . ?
C69 Si12 Si2 108.4(4) . . ?
C69 Si12 C59 108.4(6) . . ?
C69 Si12 C105 109.2(7) . . ?
C105 Si12 Si2 104.7(5) . . ?
C105 Si12 C59 113.8(7) . . ?
C12 Si13 C24 110.3(3) . . ?
C12 Si13 C82 110.0(3) . . ?
C24 Si13 C82 109.3(3) . . ?
C83 Si13 C12 108.3(3) . . ?
C83 Si13 C24 109.6(3) . . ?
C83 Si13 C82 109.2(3) . . ?
C74 Si14 Si8 112.2(5) . . ?
C75 Si14 Si8 106.6(6) . . ?
C75 Si14 C74 108.0(9) . . ?
C75 Si14 C106 112.1(8) . . ?
C106 Si14 Si8 109.5(5) . . ?
C106 Si14 C74 108.4(9) . . ?
C76 Si15 Si8 112.7(6) . . ?
C76 Si15 C108 109.9(10) . . ?
C107 Si15 Si8 110.3(6) . . ?
C107 Si15 C76 109.3(8) . . ?
C107 Si15 C108 106.8(8) . . ?
C108 Si15 Si8 107.6(5) . . ?
C22 Si16 C88 108.3(3) . . ?
C33 Si16 C22 107.4(4) . . ?
C33 Si16 C88 110.5(4) . . ?
C86 Si16 C22 109.6(3) . . ?
C86 Si16 C33 112.7(4) . . ?
C86 Si16 C88 108.3(4) . . ?
Si6 Si17 Si3 112.63(13) . . ?
Si6 Si17 Si7 110.72(11) . . ?
Si7 Si17 Si3 114.52(13) . . ?
C25 Si17 Si3 96.2(3) . . ?
C25 Si17 Si6 113.9(3) . . ?
C25 Si17 Si7 108.2(3) . . ?
Si4 Si18 Si9 114.62(14) . . ?
Si5 Si18 Si4 114.13(13) . . ?
Si5 Si18 Si9 114.12(13) . . ?
C89 Si18 Si4 95.9(3) . . ?
C89 Si18 Si5 111.6(3) . . ?
C89 Si18 Si9 104.5(3) . . ?
C1 N1 C78 118.0(5) . . ?
C9 N2 C5 117.0(5) . . ?
C6 N3 C79 118.1(5) . . ?
C14 N4 C10 117.9(6) . . ?
N1 C1 C6 121.1(6) . . ?
N1 C1 C81 119.6(5) . . ?
C6 C1 C81 119.3(6) . . ?
C3 C2 C6 120.6(5) . . ?
C3 C2 C13 119.3(6) . . ?
C13 C2 C6 119.9(6) . . ?
C2 C3 C7 120.1(6) . . ?
C2 C3 C80 119.5(6) . . ?
C80 C3 C7 120.3(6) . . ?
C7 C4 C10 120.1(5) . . ?
C7 C4 C15 120.8(6) . . ?
C15 C4 C10 119.0(6) . . ?
N2 C5 C14 121.0(6) . . ?
N2 C5 C21 118.8(6) . . ?
C14 C5 C21 120.2(7) . . ?
N3 C6 C1 121.0(6) . . ?
N3 C6 C2 119.7(5) . . ?
C1 C6 C2 119.3(6) . . ?
C4 C7 C3 120.3(6) . . ?
C4 C7 C81 118.5(5) . . ?
C81 C7 C3 121.2(6) . . ?
C80 C8 H8 119.3 . . ?
C82 C8 H8 119.3 . . ?
C82 C8 C80 121.4(6) . . ?
N2 C9 C10 121.3(6) . . ?
N2 C9 C80 119.6(6) . . ?
C10 C9 C80 119.1(6) . . ?
N4 C10 C4 119.6(6) . . ?
N4 C10 C9 120.7(7) . . ?
C9 C10 C4 119.7(6) . . ?
C28 C11 C20 119.8(7) . . ?
C28 C11 C78 119.3(6) . . ?
C78 C11 C20 120.9(7) . . ?
C16 C12 Si13 122.2(6) . . ?
C40 C12 Si13 120.6(6) . . ?
C40 C12 C16 117.2(8) . . ?
C2 C13 H13 119.6 . . ?
C82 C13 C2 120.9(7) . . ?
C82 C13 H13 119.6 . . ?
N4 C14 C5 121.0(7) . . ?
N4 C14 C23 119.6(6) . . ?
C23 C14 C5 119.4(7) . . ?
C4 C15 H15 119.3 . . ?
C22 C15 C4 121.3(7) . . ?
C22 C15 H15 119.3 . . ?
C12 C16 H16 119.2 . . ?
C12 C16 C41 121.6(9) . . ?
C41 C16 H16 119.2 . . ?
C89 C17 C21 171.5(9) . . ?
C29 C18 C27 119.8(7) . . ?
C29 C18 C79 119.2(6) . . ?
C79 C18 C27 120.8(7) . . ?
C22 C19 H19 119.4 . . ?
C81 C19 H19 119.4 . . ?
C81 C19 C22 121.2(7) . . ?
C25 C20 C11 174.5(9) . . ?
C17 C21 C5 121.2(7) . . ?
C87 C21 C5 117.6(6) . . ?
C87 C21 C17 121.0(7) . . ?
C15 C22 Si16 117.7(5) . . ?
C15 C22 C19 118.0(6) . . ?
C19 C22 Si16 124.2(5) . . ?
C14 C23 C85 121.4(7) . . ?
C30 C23 C14 118.4(7) . . ?
C30 C23 C85 120.0(7) . . ?
C31 C24 Si13 119.8(6) . . ?
C31 C24 C96 118.6(8) . . ?
C96 C24 Si13 121.6(7) . . ?
C20 C25 Si17 163.6(7) . . ?
C86 C26 H26 119 . . ?
C86 C26 C95 121.9(8) . . ?
C95 C26 H26 119 . . ?
C32 C27 C18 172.7(10) . . ?
C11 C28 H28 118.6 . . ?
C11 C28 C29 122.7(7) . . ?
C29 C28 H28 118.6 . . ?
C18 C29 C28 119.8(7) . . ?
C18 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C23 C30 H30 118.9 . . ?
C23 C30 C87 122.2(7) . . ?
C87 C30 H30 118.9 . . ?
C24 C31 H31 119.4 . . ?
C24 C31 C55 121.3(9) . . ?
C55 C31 H31 119.4 . . ?
C27 C32 Si2 170.1(8) . . ?
C35 C33 Si16 121.2(6) . . ?
C35 C33 C42 117.9(9) . . ?
C42 C33 Si16 120.9(8) . . ?
C85 C34 Si8 166.6(8) . . ?
C33 C35 H35 118.9 . . ?
C50 C35 C33 122.2(8) . . ?
C50 C35 H35 118.9 . . ?
C84 C36 H36 120.2 . . ?
C91 C36 H36 120.2 . . ?
C91 C36 C84 119.6(8) . . ?
C43 C37 H37 119 . . ?
C43 C37 C83 122.0(8) . . ?
C83 C37 H37 119 . . ?
C41 C38 H38 120 . . ?
C41 C38 C44 120.0(10) . . ?
C44 C38 H38 120 . . ?
C90 C39 H39 120.3 . . ?
C94 C39 H39 120.3 . . ?
C94 C39 C90 119.3(10) . . ?
C12 C40 H40 119.5 . . ?
C12 C40 C44 120.9(9) . . ?
C44 C40 H40 119.5 . . ?
C16 C41 H41 119.9 . . ?
C38 C41 C16 120.2(9) . . ?
C38 C41 H41 119.9 . . ?
C33 C42 H42 119.8 . . ?
C48 C42 C33 120.3(11) . . ?
C48 C42 H42 119.8 . . ?
C37 C43 H43 120.1 . . ?
C37 C43 C91 119.9(8) . . ?
C91 C43 H43 120.1 . . ?
C38 C44 C40 120.1(10) . . ?
C38 C44 H44 120 . . ?
C40 C44 H44 120 . . ?
C93 C45 H45 120.4 . . ?
C93 C45 C94 119.1(11) . . ?
C94 C45 H45 120.4 . . ?
C48 C46 H46 120.3 . . ?
C48 C46 C50 119.4(10) . . ?
C50 C46 H46 120.3 . . ?
Si3 C47 H47A 109.5 . . ?
Si3 C47 H47B 109.5 . . ?
Si3 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C42 C48 C46 120.9(9) . . ?
C42 C48 H48 119.5 . . ?
C46 C48 H48 119.5 . . ?
Si3 C49 H49A 109.5 . . ?
Si3 C49 H49B 109.5 . . ?
Si3 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C35 C50 C46 119.3(11) . . ?
C35 C50 H50 120.4 . . ?
C46 C50 H50 120.4 . . ?
Si4 C51 H51A 109.5 . . ?
Si4 C51 H51B 109.5 . . ?
Si4 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C57 C52 H52 119.5 . . ?
C95 C52 H52 119.5 . . ?
C95 C52 C57 121.0(10) . . ?
Si4 C53 H53A 109.5 . . ?
Si4 C53 H53B 109.5 . . ?
Si4 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si5 C54 H54A 109.5 . . ?
Si5 C54 H54B 109.5 . . ?
Si5 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C31 C55 H55 120.3 . . ?
C102 C55 C31 119.3(12) . . ?
C102 C55 H55 120.3 . . ?
Si3 C56 H56A 109.5 . . ?
Si3 C56 H56B 109.5 . . ?
Si3 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C52 C57 H57 119.9 . . ?
C92 C57 C52 120.2(9) . . ?
C92 C57 H57 119.9 . . ?
Si11 C58 H58A 109.5 . . ?
Si11 C58 H58B 109.5 . . ?
Si11 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si12 C59 H59A 109.5 . . ?
Si12 C59 H59B 109.5 . . ?
Si12 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si4 C60 H60A 109.5 . . ?
Si4 C60 H60B 109.5 . . ?
Si4 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si9 C61 H61A 109.5 . . ?
Si9 C61 H61B 109.5 . . ?
Si9 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si1 C62 H62A 109.5 . . ?
Si1 C62 H62B 109.5 . . ?
Si1 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si9 C63 H63A 109.5 . . ?
Si9 C63 H63B 109.5 . . ?
Si9 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si10 C64 H64A 109.5 . . ?
Si10 C64 H64B 109.5 . . ?
Si10 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si6 C65 H65A 109.5 . . ?
Si6 C65 H65B 109.5 . . ?
Si6 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si7 C66 H66A 109.5 . . ?
Si7 C66 H66B 109.5 . . ?
Si7 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si7 C67 H67A 109.5 . . ?
Si7 C67 H67B 109.5 . . ?
Si7 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si6 C68 H68A 109.5 . . ?
Si6 C68 H68B 109.5 . . ?
Si6 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si12 C69 H69A 109.5 . . ?
Si12 C69 H69B 109.5 . . ?
Si12 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si9 C70 H70A 109.5 . . ?
Si9 C70 H70B 109.5 . . ?
Si9 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Si10 C071 H07A 109.5 . . ?
Si10 C071 H07B 109.5 . . ?
Si10 C071 H07C 109.5 . . ?
H07A C071 H07B 109.5 . . ?
H07A C071 H07C 109.5 . . ?
H07B C071 H07C 109.5 . . ?
Si11 C72 H72A 109.5 . . ?
Si11 C72 H72B 109.5 . . ?
Si11 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si1 C73 H73A 109.5 . . ?
Si1 C73 H73B 109.5 . . ?
Si1 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si14 C74 H74A 109.5 . . ?
Si14 C74 H74B 109.5 . . ?
Si14 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
Si14 C75 H75A 109.5 . . ?
Si14 C75 H75B 109.5 . . ?
Si14 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
Si15 C76 H76A 109.5 . . ?
Si15 C76 H76B 109.5 . . ?
Si15 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Si1 C77 H77A 109.5 . . ?
Si1 C77 H77B 109.5 . . ?
Si1 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N1 C78 C11 121.3(6) . . ?
N1 C78 C79 120.2(6) . . ?
C11 C78 C79 118.5(6) . . ?
N3 C79 C18 119.2(6) . . ?
N3 C79 C78 120.8(6) . . ?
C18 C79 C78 119.9(6) . . ?
C3 C80 C9 119.9(6) . . ?
C8 C80 C3 119.3(6) . . ?
C8 C80 C9 120.5(6) . . ?
C7 C81 C1 118.9(5) . . ?
C19 C81 C1 121.4(6) . . ?
C19 C81 C7 119.7(6) . . ?
C8 C82 Si13 121.4(5) . . ?
C8 C82 C13 118.9(6) . . ?
C13 C82 Si13 119.6(5) . . ?
C37 C83 Si13 120.6(6) . . ?
C37 C83 C84 116.9(7) . . ?
C84 C83 Si13 122.2(5) . . ?
C36 C84 C83 122.1(7) . . ?
C36 C84 H84 119 . . ?
C83 C84 H84 119 . . ?
C34 C85 C23 171.0(9) . . ?
C26 C86 Si16 121.6(6) . . ?
C26 C86 C92 117.1(9) . . ?
C92 C86 Si16 121.0(8) . . ?
C21 C87 C30 121.8(7) . . ?
C21 C87 H87 119.1 . . ?
C30 C87 H87 119.1 . . ?
C90 C88 Si16 119.8(7) . . ?
C90 C88 C93 118.9(9) . . ?
C93 C88 Si16 121.2(7) . . ?
C17 C89 Si18 165.6(8) . . ?
C39 C90 H90 119 . . ?
C88 C90 C39 121.9(10) . . ?
C88 C90 H90 119 . . ?
C36 C91 C43 119.5(8) . . ?
C36 C91 H91 120.2 . . ?
C43 C91 H91 120.2 . . ?
C57 C92 C86 120.2(10) . . ?
C57 C92 H92 119.9 . . ?
C86 C92 H92 119.9 . . ?
C45 C93 H93 119.7 . . ?
C88 C93 C45 120.6(9) . . ?
C88 C93 H93 119.7 . . ?
C39 C94 C45 119.8(11) . . ?
C39 C94 H94 120.1 . . ?
C45 C94 H94 120.1 . . ?
C26 C95 H95 120.3 . . ?
C52 C95 C26 119.5(10) . . ?
C52 C95 H95 120.3 . . ?
C24 C96 H96 120.3 . . ?
C97 C96 C24 119.4(11) . . ?
C97 C96 H96 120.3 . . ?
C96 C97 H97 119.4 . . ?
C102 C97 C96 121.2(11) . . ?
C102 C97 H97 119.4 . . ?
Si10 C98 H98A 109.5 . . ?
Si10 C98 H98B 109.5 . . ?
Si10 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
Si5 C99 H99A 109.5 . . ?
Si5 C99 H99B 109.5 . . ?
Si5 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
Si7 C100 H10A 109.5 . . ?
Si7 C100 H10B 109.5 . . ?
Si7 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
Si6 C101 H10D 109.5 . . ?
Si6 C101 H10E 109.5 . . ?
Si6 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C55 C102 H102 119.9 . . ?
C97 C102 C55 120.2(11) . . ?
C97 C102 H102 119.9 . . ?
Si5 C103 H10G 109.5 . . ?
Si5 C103 H10H 109.5 . . ?
Si5 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
Si11 C104 H10J 109.5 . . ?
Si11 C104 H10K 109.5 . . ?
Si11 C104 H10L 109.5 . . ?
H10J C104 H10K 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
Si12 C105 H10M 109.5 . . ?
Si12 C105 H10N 109.5 . . ?
Si12 C105 H10O 109.5 . . ?
H10M C105 H10N 109.5 . . ?
H10M C105 H10O 109.5 . . ?
H10N C105 H10O 109.5 . . ?
Si14 C106 H10P 109.5 . . ?
Si14 C106 H10Q 109.5 . . ?
Si14 C106 H10R 109.5 . . ?
H10P C106 H10Q 109.5 . . ?
H10P C106 H10R 109.5 . . ?
H10Q C106 H10R 109.5 . . ?
Si15 C107 H10S 109.5 . . ?
Si15 C107 H10T 109.5 . . ?
Si15 C107 H10U 109.5 . . ?
H10S C107 H10T 109.5 . . ?
H10S C107 H10U 109.5 . . ?
H10T C107 H10U 109.5 . . ?
Si15 C108 H10V 109.5 . . ?
Si15 C108 H10W 109.5 . . ?
Si15 C108 H10X 109.5 . . ?
H10V C108 H10W 109.5 . . ?
H10V C108 H10X 109.5 . . ?
H10W C108 H10X 109.5 . . ?
Si20 Si19 Si22 114.27(15) . . ?
Si25 Si19 Si20 113.15(16) . . ?
Si25 Si19 Si22 112.09(16) . . ?
C121 Si19 Si20 99.1(3) . . ?
C121 Si19 Si22 104.7(3) . . ?
C121 Si19 Si25 112.5(3) . . ?
C126 Si20 Si19 109.3(3) . . ?
C126 Si20 C128 107.6(6) . . ?
C126 Si20 C156 109.9(6) . . ?
C128 Si20 Si19 107.4(3) . . ?
C156 Si20 Si19 111.5(5) . . ?
C156 Si20 C128 111.0(5) . . ?
C133 Si21 Si27 110.4(5) . . ?
C137 Si21 Si27 111.5(5) . . ?
C137 Si21 C133 107.8(7) . . ?
C162 Si21 Si27 108.9(7) . . ?
C162 Si21 C133 109.9(8) . . ?
C162 Si21 C137 108.3(8) . . ?
C131 Si22 Si19 110.4(4) . . ?
C131 Si22 C141 108.2(6) . . ?
C131 Si22 C157 109.8(7) . . ?
C141 Si22 Si19 107.4(5) . . ?
C157 Si22 Si19 111.7(4) . . ?
C157 Si22 C141 109.2(7) . . ?
C147 Si23 Si27 109.3(7) . . ?
C159 Si23 Si27 109.6(6) . . ?
C159 Si23 C147 105.8(10) . . ?
C160 Si23 Si27 112.3(6) . . ?
C160 Si23 C147 104.9(10) . . ?
C160 Si23 C159 114.6(8) . . ?
C140 Si24 Si27 108.9(6) . . ?
C140 Si24 C161 103.1(7) . . ?
C146 Si24 Si27 107.1(6) . . ?
C146 Si24 C140 115.2(10) . . ?
C146 Si24 C161 110.7(8) . . ?
C161 Si24 Si27 112.0(5) . . ?
C144 Si25 Si19 112.5(4) . . ?
C145 Si25 Si19 112.4(5) . . ?
C145 Si25 C144 114.0(7) . . ?
C145 Si25 C148 89.6(7) . . ?
C148 Si25 Si19 109.3(4) . . ?
C148 Si25 C144 117.2(6) . . ?
C119 Si26 C115 105.3(3) . . ?
C119 Si26 C123 107.6(4) . . ?
C123 Si26 C115 109.5(3) . . ?
C153 Si26 C115 108.2(4) . . ?
C153 Si26 C119 113.0(4) . . ?
C153 Si26 C123 113.1(4) . . ?
Si21 Si27 Si23 111.27(15) . . ?
Si21 Si27 Si24 110.52(15) . . ?
Si24 Si27 Si23 114.61(16) . . ?
C122 Si27 Si21 105.5(3) . . ?
C122 Si27 Si23 104.6(3) . . ?
C122 Si27 Si24 109.8(3) . . ?
C149 N5 C113 116.6(5) . . ?
C112 N6 C151 116.4(5) . . ?
C110 C109 C112 119.7(5) . 2_756 ?
C150 C109 C110 120.1(6) . . ?
C150 C109 C112 120.2(6) . 2_756 ?
C109 C110 C110 120.5(7) . 2_756 ?
C111 C110 C109 118.6(5) . . ?
C111 C110 C110 120.9(7) . 2_756 ?
C110 C111 C149 118.6(5) . . ?
C114 C111 C110 120.1(6) . . ?
C114 C111 C149 121.2(6) . . ?
N6 C112 C109 119.1(5) . 2_756 ?
N6 C112 C149 122.0(6) . . ?
C149 C112 C109 118.9(6) . 2_756 ?
N5 C113 C116 120.0(6) . . ?
N5 C113 C151 120.7(6) . . ?
C116 C113 C151 119.3(6) . . ?
C111 C114 H114 119.4 . . ?
C111 C114 C115 121.3(6) . . ?
C115 C114 H114 119.4 . . ?
C114 C115 Si26 121.0(5) . . ?
C150 C115 Si26 120.8(5) . . ?
C150 C115 C114 118.2(6) . . ?
C113 C116 C118 122.3(7) . . ?
C120 C116 C113 118.1(7) . . ?
C120 C116 C118 119.4(7) . . ?
C121 C117 C152 172.5(8) . . ?
C122 C118 C116 171.6(9) . . ?
C136 C119 Si26 122.3(9) . . ?
C136 C119 C138 116.7(11) . . ?
C138 C119 Si26 120.4(9) . . ?
C116 C120 H120 119 . . ?
C154 C120 C116 122.0(7) . . ?
C154 C120 H120 119 . . ?
C117 C121 Si19 166.2(8) . . ?
C118 C122 Si27 174.2(8) . . ?
C127 C123 Si26 123.9(9) . . ?
C134 C123 Si26 120.4(7) . . ?
C134 C123 C127 115.4(10) . . ?
C132 C124 H124 119.1 . . ?
C132 C124 C153 121.7(10) . . ?
C153 C124 H124 119.1 . . ?
C129 C125 H125 120.5 . . ?
C129 C125 C155 119.0(12) . . ?
C155 C125 H125 120.5 . . ?
Si20 C126 H12A 109.5 . . ?
Si20 C126 H12B 109.5 . . ?
Si20 C126 H12C 109.5 . . ?
H12A C126 H12B 109.5 . . ?
H12A C126 H12C 109.5 . . ?
H12B C126 H12C 109.5 . . ?
C123 C127 H127 119.4 . . ?
C135 C127 C123 121.1(13) . . ?
C135 C127 H127 119.4 . . ?
Si20 C128 H12D 109.5 . . ?
Si20 C128 H12E 109.5 . . ?
Si20 C128 H12F 109.5 . . ?
H12D C128 H12E 109.5 . . ?
H12D C128 H12F 109.5 . . ?
H12E C128 H12F 109.5 . . ?
C125 C129 H129 120.1 . . ?
C132 C129 C125 119.8(12) . . ?
C132 C129 H129 120.1 . . ?
C139 C130 H130 118.6 . . ?
C139 C130 C143 122.8(14) . . ?
C143 C130 H130 118.6 . . ?
Si22 C131 H13A 109.5 . . ?
Si22 C131 H13B 109.5 . . ?
Si22 C131 H13C 109.5 . . ?
H13A C131 H13B 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C124 C132 H132 119.6 . . ?
C129 C132 C124 120.9(10) . . ?
C129 C132 H132 119.6 . . ?
Si21 C133 H13D 109.5 . . ?
Si21 C133 H13E 109.5 . . ?
Si21 C133 H13F 109.5 . . ?
H13D C133 H13E 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
C123 C134 H134 118.6 . . ?
C123 C134 C142 122.8(13) . . ?
C142 C134 H134 118.6 . . ?
C127 C135 H135 119.5 . . ?
C158 C135 C127 121.1(12) . . ?
C158 C135 H135 119.5 . . ?
C119 C136 H136 116.2 . . ?
C119 C136 C139 127.5(15) . . ?
C139 C136 H136 116.2 . . ?
Si21 C137 H13G 109.5 . . ?
Si21 C137 H13H 109.5 . . ?
Si21 C137 H13I 109.5 . . ?
H13G C137 H13H 109.5 . . ?
H13G C137 H13I 109.5 . . ?
H13H C137 H13I 109.5 . . ?
C119 C138 H138 119.3 . . ?
C119 C138 C143 121.3(15) . . ?
C143 C138 H138 119.3 . . ?
C130 C139 C136 113.8(17) . . ?
C130 C139 H139 123.1 . . ?
C136 C139 H139 123.1 . . ?
Si24 C140 H14A 109.5 . . ?
Si24 C140 H14B 109.5 . . ?
Si24 C140 H14C 109.5 . . ?
H14A C140 H14B 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
Si22 C141 H14D 109.5 . . ?
Si22 C141 H14E 109.5 . . ?
Si22 C141 H14F 109.5 . . ?
H14D C141 H14E 109.5 . . ?
H14D C141 H14F 109.5 . . ?
H14E C141 H14F 109.5 . . ?
C134 C142 H142 119.9 . . ?
C158 C142 C134 120.1(17) . . ?
C158 C142 H142 119.9 . . ?
C130 C143 H143 122.2 . . ?
C138 C143 C130 115.6(16) . . ?
C138 C143 H143 122.2 . . ?
Si25 C144 H14G 109.5 . . ?
Si25 C144 H14H 109.5 . . ?
Si25 C144 H14I 109.5 . . ?
H14G C144 H14H 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
Si25 C145 H14J 109.5 . . ?
Si25 C145 H14K 109.5 . . ?
Si25 C145 H14L 109.5 . . ?
H14J C145 H14K 109.5 . . ?
H14J C145 H14L 109.5 . . ?
H14K C145 H14L 109.5 . . ?
Si24 C146 H14M 109.5 . . ?
Si24 C146 H14N 109.5 . . ?
Si24 C146 H14O 109.5 . . ?
H14M C146 H14N 109.5 . . ?
H14M C146 H14O 109.5 . . ?
H14N C146 H14O 109.5 . . ?
Si23 C147 H14P 109.5 . . ?
Si23 C147 H14Q 109.5 . . ?
Si23 C147 H14R 109.5 . . ?
H14P C147 H14Q 109.5 . . ?
H14P C147 H14R 109.5 . . ?
H14Q C147 H14R 109.5 . . ?
Si25 C148 H14S 109.5 . . ?
Si25 C148 H14T 109.5 . . ?
Si25 C148 H14U 109.5 . . ?
H14S C148 H14T 109.5 . . ?
H14S C148 H14U 109.5 . . ?
H14T C148 H14U 109.5 . . ?
N5 C149 C111 118.4(5) . . ?
N5 C149 C112 121.2(6) . . ?
C112 C149 C111 120.4(6) . . ?
C109 C150 H150 119.4 . . ?
C115 C150 C109 121.3(6) . . ?
C115 C150 H150 119.4 . . ?
N6 C151 C113 121.5(6) . . ?
N6 C151 C152 118.2(6) . . ?
C113 C151 C152 120.3(6) . . ?
C117 C152 C151 121.2(6) . . ?
C154 C152 C117 121.1(6) . . ?
C154 C152 C151 117.8(6) . . ?
C124 C153 Si26 123.5(8) . . ?
C155 C153 Si26 121.9(6) . . ?
C155 C153 C124 114.6(9) . . ?
C120 C154 H154 119.1 . . ?
C152 C154 C120 121.9(7) . . ?
C152 C154 H154 119.1 . . ?
C125 C155 H155 118 . . ?
C153 C155 C125 124.0(9) . . ?
C153 C155 H155 118 . . ?
Si20 C156 H15A 109.5 . . ?
Si20 C156 H15B 109.5 . . ?
Si20 C156 H15C 109.5 . . ?
H15A C156 H15B 109.5 . . ?
H15A C156 H15C 109.5 . . ?
H15B C156 H15C 109.5 . . ?
Si22 C157 H15D 109.5 . . ?
Si22 C157 H15E 109.5 . . ?
Si22 C157 H15F 109.5 . . ?
H15D C157 H15E 109.5 . . ?
H15D C157 H15F 109.5 . . ?
H15E C157 H15F 109.5 . . ?
C135 C158 H158 120.3 . . ?
C142 C158 C135 119.4(14) . . ?
C142 C158 H158 120.3 . . ?
Si23 C159 H15G 109.5 . . ?
Si23 C159 H15H 109.5 . . ?
Si23 C159 H15I 109.5 . . ?
H15G C159 H15H 109.5 . . ?
H15G C159 H15I 109.5 . . ?
H15H C159 H15I 109.5 . . ?
Si23 C160 H16A 109.5 . . ?
Si23 C160 H16B 109.5 . . ?
Si23 C160 H16C 109.5 . . ?
H16A C160 H16B 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
Si24 C161 H16D 109.5 . . ?
Si24 C161 H16E 109.5 . . ?
Si24 C161 H16F 109.5 . . ?
H16D C161 H16E 109.5 . . ?
H16D C161 H16F 109.5 . . ?
H16E C161 H16F 109.5 . . ?
Si21 C162 H16G 109.5 . . ?
Si21 C162 H16H 109.5 . . ?
Si21 C162 H16I 109.5 . . ?
H16G C162 H16H 109.5 . . ?
H16G C162 H16I 109.5 . . ?
H16H C162 H16I 109.5 . . ?
C197 Si28 Si35 112.1(4) . . ?
C197 Si28 C198 110.8(6) . . ?
C197 Si28 C201 110.2(6) . . ?
C198 Si28 Si35 108.9(5) . . ?
C198 Si28 C201 108.2(7) . . ?
C201 Si28 Si35 106.4(5) . . ?
C196 Si29 Si35 107.4(4) . . ?
C196 Si29 C203 108.5(8) . . ?
C203 Si29 Si35 110.4(5) . . ?
C219 Si29 Si35 110.8(5) . . ?
C219 Si29 C196 110.6(6) . . ?
C219 Si29 C203 109.2(8) . . ?
C202 Si30 Si35 108.9(6) . . ?
C204 Si30 Si35 107.5(5) . . ?
C204 Si30 C202 108.9(8) . . ?
C221 Si30 Si35 108.0(6) . . ?
C221 Si30 C202 108.9(8) . . ?
C221 Si30 C204 114.5(9) . . ?
C206 Si31 Si36 108.8(5) . . ?
C220 Si31 Si36 113.7(5) . . ?
C220 Si31 C206 108.9(7) . . ?
C220 Si31 C222 103.9(9) . . ?
C222 Si31 Si36 108.6(6) . . ?
C222 Si31 C206 112.9(10) . . ?
C205 Si32 Si36 111.6(6) . . ?
C207 Si32 Si36 107.4(6) . . ?
C207 Si32 C205 108.7(10) . . ?
C207 Si32 C218 111.1(9) . . ?
C218 Si32 Si36 109.8(5) . . ?
C218 Si32 C205 108.3(8) . . ?
C169 Si33 Si36 106.3(4) . . ?
C169 Si33 C208 103.6(6) . . ?
C208 Si33 Si36 112.4(5) . . ?
C209 Si33 Si36 105.5(4) . . ?
C209 Si33 C169 121.6(6) . . ?
C209 Si33 C208 107.5(7) . . ?
C184 Si34 C187 113.6(4) . . ?
C188 Si34 C184 110.1(4) . . ?
C188 Si34 C187 108.6(4) . . ?
C210 Si34 C184 108.7(3) . . ?
C210 Si34 C187 109.3(3) . . ?
C210 Si34 C188 106.4(3) . . ?
Si29 Si35 Si28 111.47(12) . . ?
Si30 Si35 Si28 112.92(13) . . ?
Si30 Si35 Si29 111.29(15) . . ?
C185 Si35 Si28 112.3(3) . . ?
C185 Si35 Si29 106.0(2) . . ?
C185 Si35 Si30 102.3(3) . . ?
Si32 Si36 Si31 111.15(15) . . ?
Si32 Si36 Si33 111.07(16) . . ?
Si33 Si36 Si31 115.78(15) . . ?
C189 Si36 Si31 105.3(3) . . ?
C189 Si36 Si32 102.0(3) . . ?
C189 Si36 Si33 110.5(3) . . ?
C172 N7 C178 116.8(5) . . ?
C175 N8 C177 116.5(5) . . ?
Si33 C169 H16J 109.5 . . ?
Si33 C169 H16K 109.5 . . ?
Si33 C169 H16L 109.5 . . ?
H16J C169 H16K 109.5 . . ?
H16J C169 H16L 109.5 . . ?
H16K C169 H16L 109.5 . . ?
C171 C170 C172 118.7(5) . . ?
C176 C170 C171 120.8(6) . . ?
C176 C170 C172 120.4(6) . . ?
C170 C171 C171 120.1(7) . 2_675 ?
C170 C171 C173 117.8(5) . . ?
C173 C171 C171 122.1(8) . 2_675 ?
N7 C172 C170 118.4(5) . . ?
N7 C172 C175 120.8(6) . . ?
C175 C172 C170 120.7(6) . . ?
C171 C173 C175 118.3(5) . 2_675 ?
C174 C173 C171 120.3(6) . . ?
C174 C173 C175 121.3(6) . 2_675 ?
C173 C174 H174 119.1 . . ?
C173 C174 C210 121.9(6) . . ?
C210 C174 H174 119.1 . . ?
N8 C175 C172 122.4(6) . . ?
N8 C175 C173 118.5(5) . 2_675 ?
C172 C175 C173 119.0(6) . 2_675 ?
C170 C176 H176 119.2 . . ?
C170 C176 C210 121.6(6) . . ?
C210 C176 H176 119.2 . . ?
N8 C177 C178 120.3(6) . . ?
N8 C177 C180 119.2(6) . . ?
C178 C177 C180 120.4(6) . . ?
N7 C178 C177 121.9(6) . . ?
N7 C178 C179 119.0(5) . . ?
C177 C178 C179 119.1(6) . . ?
C181 C179 C178 121.8(6) . . ?
C211 C179 C178 117.9(6) . . ?
C211 C179 C181 120.1(6) . . ?
C177 C180 C182 121.9(7) . . ?
C186 C180 C177 118.8(6) . . ?
C186 C180 C182 119.3(7) . . ?
C189 C181 C179 171.2(9) . . ?
C185 C182 C180 172.7(8) . . ?
C184 C183 H183 119.2 . . ?
C190 C183 H183 119.2 . . ?
C190 C183 C184 121.5(7) . . ?
C183 C184 Si34 120.9(5) . . ?
C183 C184 C214 118.1(8) . . ?
C214 C184 Si34 121.0(7) . . ?
C182 C185 Si35 167.5(8) . . ?
C180 C186 H186 119.2 . . ?
C180 C186 C211 121.5(7) . . ?
C211 C186 H186 119.2 . . ?
C191 C187 Si34 118.0(7) . . ?
C191 C187 C212 118.4(9) . . ?
C212 C187 Si34 123.5(8) . . ?
C192 C188 Si34 121.5(8) . . ?
C192 C188 C193 117.5(9) . . ?
C193 C188 Si34 120.4(8) . . ?
C181 C189 Si36 169.0(8) . . ?
C183 C190 H190 119.5 . . ?
C183 C190 C213 121.0(9) . . ?
C213 C190 H190 119.5 . . ?
C187 C191 H191 119.7 . . ?
C187 C191 C200 120.6(12) . . ?
C200 C191 H191 119.7 . . ?
C188 C192 H192 120 . . ?
C188 C192 C215 120.0(12) . . ?
C215 C192 H192 120 . . ?
C188 C193 H193 119.3 . . ?
C188 C193 C217 121.4(13) . . ?
C217 C193 H193 119.3 . . ?
C215 C194 H194 118.8 . . ?
C215 C194 C217 122.3(14) . . ?
C217 C194 H194 118.8 . . ?
C199 C195 H195 119 . . ?
C199 C195 C212 122.1(13) . . ?
C212 C195 H195 119 . . ?
Si29 C196 H19A 109.5 . . ?
Si29 C196 H19B 109.5 . . ?
Si29 C196 H19C 109.5 . . ?
H19A C196 H19B 109.5 . . ?
H19A C196 H19C 109.5 . . ?
H19B C196 H19C 109.5 . . ?
Si28 C197 H19D 109.5 . . ?
Si28 C197 H19E 109.5 . . ?
Si28 C197 H19F 109.5 . . ?
H19D C197 H19E 109.5 . . ?
H19D C197 H19F 109.5 . . ?
H19E C197 H19F 109.5 . . ?
Si28 C198 H19G 109.5 . . ?
Si28 C198 H19H 109.5 . . ?
Si28 C198 H19I 109.5 . . ?
H19G C198 H19H 109.5 . . ?
H19G C198 H19I 109.5 . . ?
H19H C198 H19I 109.5 . . ?
C195 C199 H199 119.2 . . ?
C195 C199 C200 121.5(16) . . ?
C200 C199 H199 119.2 . . ?
C191 C200 H200 121.4 . . ?
C199 C200 C191 117.3(16) . . ?
C199 C200 H200 121.4 . . ?
Si28 C201 H20A 109.5 . . ?
Si28 C201 H20B 109.5 . . ?
Si28 C201 H20C 109.5 . . ?
H20A C201 H20B 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
Si30 C202 H20D 109.5 . . ?
Si30 C202 H20E 109.5 . . ?
Si30 C202 H20F 109.5 . . ?
H20D C202 H20E 109.5 . . ?
H20D C202 H20F 109.5 . . ?
H20E C202 H20F 109.5 . . ?
Si29 C203 H20G 109.5 . . ?
Si29 C203 H20H 109.5 . . ?
Si29 C203 H20I 109.5 . . ?
H20G C203 H20H 109.5 . . ?
H20G C203 H20I 109.5 . . ?
H20H C203 H20I 109.5 . . ?
Si30 C204 H20J 109.5 . . ?
Si30 C204 H20K 109.5 . . ?
Si30 C204 H20L 109.5 . . ?
H20J C204 H20K 109.5 . . ?
H20J C204 H20L 109.5 . . ?
H20K C204 H20L 109.5 . . ?
Si32 C205 H20M 109.5 . . ?
Si32 C205 H20N 109.5 . . ?
Si32 C205 H20O 109.5 . . ?
H20M C205 H20N 109.5 . . ?
H20M C205 H20O 109.5 . . ?
H20N C205 H20O 109.5 . . ?
Si31 C206 H20P 109.5 . . ?
Si31 C206 H20Q 109.5 . . ?
Si31 C206 H20R 109.5 . . ?
H20P C206 H20Q 109.5 . . ?
H20P C206 H20R 109.5 . . ?
H20Q C206 H20R 109.5 . . ?
Si32 C207 H20S 109.5 . . ?
Si32 C207 H20T 109.5 . . ?
Si32 C207 H20U 109.5 . . ?
H20S C207 H20T 109.5 . . ?
H20S C207 H20U 109.5 . . ?
H20T C207 H20U 109.5 . . ?
Si33 C208 H20V 109.5 . . ?
Si33 C208 H20W 109.5 . . ?
Si33 C208 H20X 109.5 . . ?
H20V C208 H20W 109.5 . . ?
H20V C208 H20X 109.5 . . ?
H20W C208 H20X 109.5 . . ?
Si33 C209 H20Y 109.5 . . ?
Si33 C209 H 109.5 . . ?
Si33 C209 HA 109.5 . . ?
H20Y C209 H 109.5 . . ?
H20Y C209 HA 109.5 . . ?
H C209 HA 109.5 . . ?
C174 C210 Si34 122.6(5) . . ?
C174 C210 C176 117.2(5) . . ?
C176 C210 Si34 120.2(5) . . ?
C179 C211 C186 121.7(6) . . ?
C179 C211 H211 119.2 . . ?
C186 C211 H211 119.2 . . ?
C187 C212 C195 119.9(11) . . ?
C187 C212 H212 120 . . ?
C195 C212 H212 120 . . ?
C190 C213 H213 121.3 . . ?
C216 C213 C190 117.5(9) . . ?
C216 C213 H213 121.3 . . ?
C184 C214 H214 120 . . ?
C184 C214 C216 119.9(9) . . ?
C216 C214 H214 120 . . ?
C192 C215 H215 120.1 . . ?
C194 C215 C192 119.9(14) . . ?
C194 C215 H215 120.1 . . ?
C213 C216 C214 122.0(8) . . ?
C213 C216 H216 119 . . ?
C214 C216 H216 119 . . ?
C193 C217 H217 120.7 . . ?
C194 C217 C193 118.6(14) . . ?
C194 C217 H217 120.7 . . ?
Si32 C218 H21A 109.5 . . ?
Si32 C218 H21B 109.5 . . ?
Si32 C218 H21C 109.5 . . ?
H21A C218 H21B 109.5 . . ?
H21A C218 H21C 109.5 . . ?
H21B C218 H21C 109.5 . . ?
Si29 C219 H21D 109.5 . . ?
Si29 C219 H21E 109.5 . . ?
Si29 C219 H21F 109.5 . . ?
H21D C219 H21E 109.5 . . ?
H21D C219 H21F 109.5 . . ?
H21E C219 H21F 109.5 . . ?
Si31 C220 H22A 109.5 . . ?
Si31 C220 H22B 109.5 . . ?
Si31 C220 H22C 109.5 . . ?
H22A C220 H22B 109.5 . . ?
H22A C220 H22C 109.5 . . ?
H22B C220 H22C 109.5 . . ?
Si30 C221 H22D 109.5 . . ?
Si30 C221 H22E 109.5 . . ?
Si30 C221 H22F 109.5 . . ?
H22D C221 H22E 109.5 . . ?
H22D C221 H22F 109.5 . . ?
H22E C221 H22F 109.5 . . ?
Si31 C222 H22G 109.5 . . ?
Si31 C222 H22H 109.5 . . ?
Si31 C222 H22I 109.5 . . ?
H22G C222 H22H 109.5 . . ?
H22G C222 H22I 109.5 . . ?
H22H C222 H22I 109.5 . . ?
C224 C223 C228 120 . . ?
C224 C223 C229 119.3(6) . . ?
C228 C223 C229 120.7(6) . . ?
C223 C224 H224 120 . . ?
C223 C224 C225 120 . . ?
C225 C224 H224 120 . . ?
C224 C225 H225 120 . . ?
C226 C225 C224 120 . . ?
C226 C225 H225 120 . . ?
C225 C226 H226 120 . . ?
C225 C226 C227 120 . . ?
C227 C226 H226 120 . . ?
C226 C227 H227 120 . . ?
C226 C227 C228 120 . . ?
C228 C227 H227 120 . . ?
C223 C228 H228 120 . . ?
C227 C228 C223 120 . . ?
C227 C228 H228 120 . . ?
C223 C229 H22J 109.5 . . ?
C223 C229 H22K 109.5 . . ?
C223 C229 H22L 109.5 . . ?
H22J C229 H22K 109.5 . . ?
H22J C229 H22L 109.5 . . ?
H22K C229 H22L 109.5 . . ?
C232 C230 H230 122.4 . . ?
C235 C230 H230 122.4 . . ?
C235 C230 C232 115.2(19) . . ?
C234 C231 H231 116.5 . . ?
C235 C231 H231 116.5 . . ?
C235 C231 C234 127(2) . . ?
C230 C232 H232 117.2 . . ?
C233 C232 C230 126(2) . . ?
C233 C232 H232 117.2 . . ?
C232 C233 H233 120.9 . . ?
C234 C233 C232 118(2) . . ?
C234 C233 H233 120.9 . . ?
C231 C234 H234 122.5 . . ?
C233 C234 C231 115(2) . . ?
C233 C234 H234 122.5 . . ?
C230 C235 C236 114.7(18) . . ?
C231 C235 C230 118.1(19) . . ?
C231 C235 C236 127(2) . . ?
C235 C236 H23A 109.5 . . ?
C235 C236 H23B 109.5 . . ?
C235 C236 H23C 109.5 . . ?
H23A C236 H23B 109.5 . . ?
H23A C236 H23C 109.5 . . ?
H23B C236 H23C 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
Si3 Si17 C25 C20 22(3) . . . . ?
Si4 Si18 C89 C17 -40(3) . . . . ?
Si5 Si18 C89 C17 -159(3) . . . . ?
Si6 Si17 C25 C20 140(3) . . . . ?
Si7 Si17 C25 C20 -96(3) . . . . ?
Si9 Si18 C89 C17 78(3) . . . . ?
Si10 Si8 C34 C85 -127(3) . . . . ?
Si13 C12 C16 C41 -179.5(7) . . . . ?
Si13 C12 C40 C44 179.3(8) . . . . ?
Si13 C24 C31 C55 178.8(8) . . . . ?
Si13 C24 C96 C97 -178.0(9) . . . . ?
Si13 C83 C84 C36 177.1(7) . . . . ?
Si14 Si8 C34 C85 107(4) . . . . ?
Si15 Si8 C34 C85 -11(4) . . . . ?
Si16 C33 C35 C50 -179.3(8) . . . . ?
Si16 C33 C42 C48 179.4(8) . . . . ?
Si16 C86 C92 C57 174.2(9) . . . . ?
Si16 C88 C90 C39 172.6(7) . . . . ?
Si16 C88 C93 C45 -174.0(9) . . . . ?
N1 C1 C6 N3 9.4(11) . . . . ?
N1 C1 C6 C2 -169.7(6) . . . . ?
N1 C1 C81 C7 171.6(6) . . . . ?
N1 C1 C81 C19 -12.0(11) . . . . ?
N1 C78 C79 N3 7.8(11) . . . . ?
N1 C78 C79 C18 -172.0(7) . . . . ?
N2 C5 C14 N4 -7.8(12) . . . . ?
N2 C5 C14 C23 173.2(7) . . . . ?
N2 C5 C21 C17 8.4(11) . . . . ?
N2 C5 C21 C87 -176.9(7) . . . . ?
N2 C9 C10 N4 -11.5(11) . . . . ?
N2 C9 C10 C4 169.0(7) . . . . ?
N2 C9 C80 C3 -173.1(6) . . . . ?
N2 C9 C80 C8 13.1(10) . . . . ?
N4 C14 C23 C30 -174.4(8) . . . . ?
N4 C14 C23 C85 10.3(13) . . . . ?
C1 N1 C78 C11 175.8(7) . . . . ?
C1 N1 C78 C79 -3.5(10) . . . . ?
C2 C3 C7 C4 -179.4(7) . . . . ?
C2 C3 C7 C81 1.9(11) . . . . ?
C2 C3 C80 C8 -8.4(10) . . . . ?
C2 C3 C80 C9 177.7(6) . . . . ?
C2 C13 C82 Si13 172.8(6) . . . . ?
C2 C13 C82 C8 -4.3(11) . . . . ?
C3 C2 C6 N3 174.7(7) . . . . ?
C3 C2 C6 C1 -6.2(10) . . . . ?
C3 C2 C13 C82 -2.9(11) . . . . ?
C3 C7 C81 C1 2.4(10) . . . . ?
C3 C7 C81 C19 -174.1(7) . . . . ?
C4 C7 C81 C1 -176.4(6) . . . . ?
C4 C7 C81 C19 7.2(11) . . . . ?
C4 C15 C22 Si16 -173.6(6) . . . . ?
C4 C15 C22 C19 4.6(12) . . . . ?
C5 N2 C9 C10 5.9(10) . . . . ?
C5 N2 C9 C80 -176.5(6) . . . . ?
C5 C14 C23 C30 4.6(12) . . . . ?
C5 C14 C23 C85 -170.7(8) . . . . ?
C5 C21 C87 C30 2.7(13) . . . . ?
C6 N3 C79 C18 176.7(7) . . . . ?
C6 N3 C79 C78 -3.1(10) . . . . ?
C6 C1 C81 C7 -8.5(10) . . . . ?
C6 C1 C81 C19 167.9(7) . . . . ?
C6 C2 C3 C7 0.1(11) . . . . ?
C6 C2 C3 C80 -176.4(7) . . . . ?
C6 C2 C13 C82 -177.3(7) . . . . ?
C7 C3 C80 C8 175.2(7) . . . . ?
C7 C3 C80 C9 1.3(10) . . . . ?
C7 C4 C10 N4 -172.5(7) . . . . ?
C7 C4 C10 C9 6.9(11) . . . . ?
C7 C4 C15 C22 0.9(12) . . . . ?
C9 N2 C5 C14 3.3(10) . . . . ?
C9 N2 C5 C21 -176.7(7) . . . . ?
C10 N4 C14 C5 2.3(11) . . . . ?
C10 N4 C14 C23 -178.7(7) . . . . ?
C10 C4 C7 C3 -1.1(11) . . . . ?
C10 C4 C7 C81 177.6(7) . . . . ?
C10 C4 C15 C22 176.5(7) . . . . ?
C10 C9 C80 C3 4.5(10) . . . . ?
C10 C9 C80 C8 -169.3(7) . . . . ?
C11 C28 C29 C18 2.7(14) . . . . ?
C11 C78 C79 N3 -171.5(7) . . . . ?
C11 C78 C79 C18 8.7(11) . . . . ?
C12 Si13 C24 C31 150.4(6) . . . . ?
C12 Si13 C24 C96 -32.3(8) . . . . ?
C12 Si13 C82 C8 145.0(6) . . . . ?
C12 Si13 C82 C13 -32.1(7) . . . . ?
C12 Si13 C83 C37 87.0(8) . . . . ?
C12 Si13 C83 C84 -86.0(7) . . . . ?
C12 C16 C41 C38 -0.5(14) . . . . ?
C12 C40 C44 C38 0.8(17) . . . . ?
C13 C2 C3 C7 -174.3(7) . . . . ?
C13 C2 C3 C80 9.3(11) . . . . ?
C13 C2 C6 N3 -11.0(11) . . . . ?
C13 C2 C6 C1 168.1(7) . . . . ?
C14 N4 C10 C4 -173.7(7) . . . . ?
C14 N4 C10 C9 6.8(11) . . . . ?
C14 C5 C21 C17 -171.6(7) . . . . ?
C14 C5 C21 C87 3.1(12) . . . . ?
C14 C23 C30 C87 1.2(14) . . . . ?
C15 C4 C7 C3 174.5(7) . . . . ?
C15 C4 C7 C81 -6.8(11) . . . . ?
C15 C4 C10 N4 11.9(11) . . . . ?
C15 C4 C10 C9 -168.7(7) . . . . ?
C16 C12 C40 C44 0.3(14) . . . . ?
C17 C21 C87 C30 177.4(8) . . . . ?
C20 C11 C28 C29 -179.7(8) . . . . ?
C20 C11 C78 N1 -5.3(11) . . . . ?
C20 C11 C78 C79 174.0(7) . . . . ?
C21 C5 C14 N4 172.2(7) . . . . ?
C21 C5 C14 C23 -6.8(12) . . . . ?
C22 Si16 C33 C35 -16.3(8) . . . . ?
C22 Si16 C33 C42 164.5(7) . . . . ?
C22 Si16 C86 C26 -39.0(8) . . . . ?
C22 Si16 C86 C92 146.7(7) . . . . ?
C22 C19 C81 C1 -178.1(7) . . . . ?
C22 C19 C81 C7 -1.7(12) . . . . ?
C23 C30 C87 C21 -5.0(15) . . . . ?
C24 Si13 C12 C16 -55.1(7) . . . . ?
C24 Si13 C12 C40 125.9(7) . . . . ?
C24 Si13 C82 C8 -93.8(7) . . . . ?
C24 Si13 C82 C13 89.2(6) . . . . ?
C24 Si13 C83 C37 -33.5(8) . . . . ?
C24 Si13 C83 C84 153.5(7) . . . . ?
C24 C31 C55 C102 -2.8(17) . . . . ?
C24 C96 C97 C102 1.4(19) . . . . ?
C26 C86 C92 C57 -0.4(15) . . . . ?
C27 C18 C29 C28 -172.7(8) . . . . ?
C27 C18 C79 N3 -12.8(12) . . . . ?
C27 C18 C79 C78 167.0(7) . . . . ?
C28 C11 C78 N1 176.6(7) . . . . ?
C28 C11 C78 C79 -4.1(11) . . . . ?
C29 C18 C79 N3 172.6(7) . . . . ?
C29 C18 C79 C78 -7.6(12) . . . . ?
C31 C24 C96 C97 -0.7(15) . . . . ?
C31 C55 C102 C97 3(2) . . . . ?
C33 Si16 C22 C15 -93.0(7) . . . . ?
C33 Si16 C22 C19 88.9(7) . . . . ?
C33 Si16 C86 C26 -158.5(7) . . . . ?
C33 Si16 C86 C92 27.1(9) . . . . ?
C33 C35 C50 C46 0.5(16) . . . . ?
C33 C42 C48 C46 -0.7(16) . . . . ?
C35 C33 C42 C48 0.2(14) . . . . ?
C37 C43 C91 C36 1.2(17) . . . . ?
C37 C83 C84 C36 3.8(13) . . . . ?
C40 C12 C16 C41 -0.5(12) . . . . ?
C41 C38 C44 C40 -1.8(18) . . . . ?
C42 C33 C35 C50 -0.1(14) . . . . ?
C43 C37 C83 Si13 -174.8(8) . . . . ?
C43 C37 C83 C84 -1.4(14) . . . . ?
C44 C38 C41 C16 1.7(16) . . . . ?
C48 C46 C50 C35 -1.0(16) . . . . ?
C50 C46 C48 C42 1.1(17) . . . . ?
C52 C57 C92 C86 -0.3(17) . . . . ?
C57 C52 C95 C26 -1.0(16) . . . . ?
C78 N1 C1 C6 -4.6(10) . . . . ?
C78 N1 C1 C81 175.3(6) . . . . ?
C78 C11 C28 C29 -1.6(13) . . . . ?
C79 N3 C6 C1 -5.0(10) . . . . ?
C79 N3 C6 C2 174.1(7) . . . . ?
C79 C18 C29 C28 2.0(13) . . . . ?
C80 C3 C7 C4 -3.0(10) . . . . ?
C80 C3 C7 C81 178.3(7) . . . . ?
C80 C8 C82 Si13 -171.9(6) . . . . ?
C80 C8 C82 C13 5.2(11) . . . . ?
C80 C9 C10 N4 170.9(7) . . . . ?
C80 C9 C10 C4 -8.5(10) . . . . ?
C81 C1 C6 N3 -170.6(6) . . . . ?
C81 C1 C6 C2 10.4(10) . . . . ?
C81 C19 C22 Si16 174.0(6) . . . . ?
C81 C19 C22 C15 -4.2(12) . . . . ?
C82 Si13 C12 C16 65.5(7) . . . . ?
C82 Si13 C12 C40 -113.5(7) . . . . ?
C82 Si13 C24 C31 29.4(7) . . . . ?
C82 Si13 C24 C96 -153.4(7) . . . . ?
C82 Si13 C83 C37 -153.2(7) . . . . ?
C82 Si13 C83 C84 33.8(8) . . . . ?
C82 C8 C80 C3 1.1(11) . . . . ?
C82 C8 C80 C9 175.0(7) . . . . ?
C83 Si13 C12 C16 -175.2(6) . . . . ?
C83 Si13 C12 C40 5.9(7) . . . . ?
C83 Si13 C24 C31 -90.3(7) . . . . ?
C83 Si13 C24 C96 86.9(8) . . . . ?
C83 Si13 C82 C8 26.2(7) . . . . ?
C83 Si13 C82 C13 -150.8(6) . . . . ?
C83 C37 C43 C91 -1.0(16) . . . . ?
C84 C36 C91 C43 1.2(16) . . . . ?
C85 C23 C30 C87 176.5(9) . . . . ?
C86 Si16 C22 C15 144.2(7) . . . . ?
C86 Si16 C22 C19 -33.9(8) . . . . ?
C86 Si16 C33 C35 104.6(7) . . . . ?
C86 Si16 C33 C42 -74.6(8) . . . . ?
C86 C26 C95 C52 0.3(15) . . . . ?
C88 Si16 C22 C15 26.3(8) . . . . ?
C88 Si16 C22 C19 -151.8(7) . . . . ?
C88 Si16 C33 C35 -134.2(7) . . . . ?
C88 Si16 C33 C42 46.6(8) . . . . ?
C88 Si16 C86 C26 78.9(7) . . . . ?
C88 Si16 C86 C92 -95.4(8) . . . . ?
C90 C39 C94 C45 -3.4(18) . . . . ?
C90 C88 C93 C45 3.8(15) . . . . ?
C91 C36 C84 C83 -3.8(15) . . . . ?
C93 C45 C94 C39 2(2) . . . . ?
C93 C88 C90 C39 -5.2(13) . . . . ?
C94 C39 C90 C88 5.0(16) . . . . ?
C94 C45 C93 C88 -2.3(19) . . . . ?
C95 C26 C86 Si16 -174.2(7) . . . . ?
C95 C26 C86 C92 0.3(13) . . . . ?
C95 C52 C57 C92 0.9(17) . . . . ?
C96 C24 C31 C55 1.4(13) . . . . ?
C96 C97 C102 C55 -3(2) . . . . ?
Si20 Si19 C121 C117 -36(4) . . . . ?
Si22 Si19 C121 C117 83(3) . . . . ?
Si25 Si19 C121 C117 -155(3) . . . . ?
Si26 C115 C150 C109 -171.5(6) . . . . ?
Si26 C119 C136 C139 166.2(13) . . . . ?
Si26 C119 C138 C143 -169.1(12) . . . . ?
Si26 C123 C127 C135 -169.5(9) . . . . ?
Si26 C123 C134 C142 171.7(13) . . . . ?
Si26 C153 C155 C125 -178.7(9) . . . . ?
N5 C113 C116 C118 -11.6(11) . . . . ?
N5 C113 C116 C120 173.1(7) . . . . ?
N5 C113 C151 N6 11.5(11) . . . . ?
N5 C113 C151 C152 -171.2(7) . . . . ?
N6 C112 C149 N5 13.8(11) . . . . ?
N6 C112 C149 C111 -169.2(7) . . . . ?
N6 C151 C152 C117 -8.9(12) . . . . ?
N6 C151 C152 C154 172.8(8) . . . . ?
C109 C110 C111 C114 5.9(11) . . . . ?
C109 C110 C111 C149 -175.5(7) . . . . ?
C109 C112 C149 N5 -164.3(6) 2_756 . . . ?
C109 C112 C149 C111 12.6(10) 2_756 . . . ?
C110 C109 C150 C115 -1.6(11) . . . . ?
C110 C110 C111 C114 -174.0(8) 2_756 . . . ?
C110 C110 C111 C149 4.6(12) 2_756 . . . ?
C110 C111 C114 C115 -1.9(11) . . . . ?
C110 C111 C149 N5 166.0(6) . . . . ?
C110 C111 C149 C112 -11.0(10) . . . . ?
C111 C114 C115 Si26 173.3(6) . . . . ?
C111 C114 C115 C150 -3.9(12) . . . . ?
C112 N6 C151 C113 -5.4(10) . . . . ?
C112 N6 C151 C152 177.2(7) . . . . ?
C112 C109 C110 C110 -1.7(12) 2_756 . . 2_756 ?
C112 C109 C110 C111 178.4(6) 2_756 . . . ?
C112 C109 C150 C115 175.8(7) 2_756 . . . ?
C113 N5 C149 C111 175.5(6) . . . . ?
C113 N5 C149 C112 -7.5(10) . . . . ?
C113 C116 C120 C154 1.1(14) . . . . ?
C113 C151 C152 C117 173.6(7) . . . . ?
C113 C151 C152 C154 -4.7(12) . . . . ?
C114 C111 C149 N5 -15.4(11) . . . . ?
C114 C111 C149 C112 167.6(7) . . . . ?
C114 C115 C150 C109 5.6(12) . . . . ?
C115 Si26 C119 C136 -87.2(10) . . . . ?
C115 Si26 C119 C138 84.5(9) . . . . ?
C115 Si26 C123 C127 -143.9(8) . . . . ?
C115 Si26 C123 C134 43.3(11) . . . . ?
C115 Si26 C153 C124 178.0(8) . . . . ?
C115 Si26 C153 C155 -0.8(9) . . . . ?
C116 C113 C151 N6 -168.2(7) . . . . ?
C116 C113 C151 C152 9.2(11) . . . . ?
C116 C120 C154 C152 3.5(15) . . . . ?
C117 C152 C154 C120 -179.9(9) . . . . ?
C118 C116 C120 C154 -174.4(8) . . . . ?
C119 Si26 C115 C114 -20.9(8) . . . . ?
C119 Si26 C115 C150 156.2(7) . . . . ?
C119 Si26 C123 C127 102.2(9) . . . . ?
C119 Si26 C123 C134 -70.6(10) . . . . ?
C119 Si26 C153 C124 -65.9(9) . . . . ?
C119 Si26 C153 C155 115.3(8) . . . . ?
C119 C136 C139 C130 13(2) . . . . ?
C119 C138 C143 C130 -7(2) . . . . ?
C123 Si26 C115 C114 -136.3(7) . . . . ?
C123 Si26 C115 C150 40.8(8) . . . . ?
C123 Si26 C119 C136 29.5(10) . . . . ?
C123 Si26 C119 C138 -158.8(9) . . . . ?
C123 Si26 C153 C124 56.6(9) . . . . ?
C123 Si26 C153 C155 -122.2(8) . . . . ?
C123 C127 C135 C158 -3(2) . . . . ?
C123 C134 C142 C158 -1(3) . . . . ?
C124 C153 C155 C125 2.5(16) . . . . ?
C125 C129 C132 C124 3(2) . . . . ?
C127 C123 C134 C142 -2(2) . . . . ?
C127 C135 C158 C142 1(2) . . . . ?
C129 C125 C155 C153 -0.7(19) . . . . ?
C132 C124 C153 Si26 179.5(10) . . . . ?
C132 C124 C153 C155 -1.7(16) . . . . ?
C134 C123 C127 C135 3.6(16) . . . . ?
C134 C142 C158 C135 1(3) . . . . ?
C136 C119 C138 C143 3(2) . . . . ?
C138 C119 C136 C139 -6(2) . . . . ?
C139 C130 C143 C138 16(3) . . . . ?
C143 C130 C139 C136 -17(2) . . . . ?
C149 N5 C113 C116 175.2(6) . . . . ?
C149 N5 C113 C151 -4.4(10) . . . . ?
C149 C111 C114 C115 179.6(7) . . . . ?
C150 C109 C110 C110 175.7(8) . . . 2_756 ?
C150 C109 C110 C111 -4.2(11) . . . . ?
C151 N6 C112 C109 171.5(6) . . . 2_756 ?
C151 N6 C112 C149 -6.7(10) . . . . ?
C151 C113 C116 C118 168.1(7) . . . . ?
C151 C113 C116 C120 -7.3(11) . . . . ?
C151 C152 C154 C120 -1.6(14) . . . . ?
C153 Si26 C115 C114 100.1(7) . . . . ?
C153 Si26 C115 C150 -82.8(7) . . . . ?
C153 Si26 C119 C136 155.0(10) . . . . ?
C153 Si26 C119 C138 -33.4(10) . . . . ?
C153 Si26 C123 C127 -23.2(9) . . . . ?
C153 Si26 C123 C134 164.0(10) . . . . ?
C153 C124 C132 C129 -1(2) . . . . ?
C155 C125 C129 C132 -2(2) . . . . ?
Si28 Si35 C185 C182 141(3) . . . . ?
Si29 Si35 C185 C182 -97(3) . . . . ?
Si30 Si35 C185 C182 19(3) . . . . ?
Si31 Si36 C189 C181 100(4) . . . . ?
Si32 Si36 C189 C181 -16(4) . . . . ?
Si33 Si36 C189 C181 -134(4) . . . . ?
Si34 C184 C214 C216 -179.0(8) . . . . ?
Si34 C187 C191 C200 -174.5(11) . . . . ?
Si34 C187 C212 C195 174.8(8) . . . . ?
Si34 C188 C192 C215 -173.8(8) . . . . ?
Si34 C188 C193 C217 172.2(10) . . . . ?
N7 C172 C175 N8 -11.2(11) . . . . ?
N7 C172 C175 C173 166.4(6) . . . 2_675 ?
N7 C178 C179 C181 11.3(11) . . . . ?
N7 C178 C179 C211 -173.7(7) . . . . ?
N8 C177 C178 N7 -10.5(11) . . . . ?
N8 C177 C178 C179 169.3(7) . . . . ?
N8 C177 C180 C182 7.6(12) . . . . ?
N8 C177 C180 C186 -173.8(7) . . . . ?
C170 C171 C173 C174 6.5(10) . . . . ?
C170 C171 C173 C175 -177.0(6) . . . 2_675 ?
C170 C172 C175 N8 170.1(7) . . . . ?
C170 C172 C175 C173 -12.3(10) . . . 2_675 ?
C170 C176 C210 Si34 -174.1(6) . . . . ?
C170 C176 C210 C174 3.9(11) . . . . ?
C171 C170 C172 N7 -169.4(6) . . . . ?
C171 C170 C172 C175 9.2(10) . . . . ?
C171 C170 C176 C210 1.6(11) . . . . ?
C171 C171 C173 C174 -176.0(8) 2_675 . . . ?
C171 C171 C173 C175 0.5(12) 2_675 . . 2_675 ?
C171 C173 C174 C210 -1.0(11) . . . . ?
C172 N7 C178 C177 3.7(10) . . . . ?
C172 N7 C178 C179 -176.1(6) . . . . ?
C172 C170 C171 C171 -1.7(11) . . . 2_675 ?
C172 C170 C171 C173 175.8(6) . . . . ?
C172 C170 C176 C210 178.9(6) . . . . ?
C173 C174 C210 Si34 173.7(6) . . . . ?
C173 C174 C210 C176 -4.2(11) . . . . ?
C175 N8 C177 C178 6.0(10) . . . . ?
C175 N8 C177 C180 -176.4(7) . . . . ?
C175 C173 C174 C210 -177.4(6) 2_675 . . . ?
C176 C170 C171 C171 175.7(8) . . . 2_675 ?
C176 C170 C171 C173 -6.8(10) . . . . ?
C176 C170 C172 N7 13.2(10) . . . . ?
C176 C170 C172 C175 -168.1(7) . . . . ?
C177 N8 C175 C172 4.3(10) . . . . ?
C177 N8 C175 C173 -173.3(6) . . . 2_675 ?
C177 C178 C179 C181 -168.4(7) . . . . ?
C177 C178 C179 C211 6.5(11) . . . . ?
C177 C180 C186 C211 2.5(13) . . . . ?
C178 N7 C172 C170 -174.7(6) . . . . ?
C178 N7 C172 C175 6.6(10) . . . . ?
C178 C177 C180 C182 -174.7(7) . . . . ?
C178 C177 C180 C186 3.8(12) . . . . ?
C178 C179 C211 C186 -0.3(13) . . . . ?
C180 C177 C178 N7 171.9(7) . . . . ?
C180 C177 C178 C179 -8.4(11) . . . . ?
C180 C186 C211 C179 -4.3(14) . . . . ?
C181 C179 C211 C186 174.7(8) . . . . ?
C182 C180 C186 C211 -178.9(8) . . . . ?
C183 C184 C214 C216 0.3(14) . . . . ?
C183 C190 C213 C216 1.4(16) . . . . ?
C184 Si34 C187 C191 -165.3(8) . . . . ?
C184 Si34 C187 C212 18.7(8) . . . . ?
C184 Si34 C188 C192 -150.8(7) . . . . ?
C184 Si34 C188 C193 37.5(8) . . . . ?
C184 Si34 C210 C174 86.5(7) . . . . ?
C184 Si34 C210 C176 -95.6(6) . . . . ?
C184 C183 C190 C213 0.7(14) . . . . ?
C184 C214 C216 C213 1.8(18) . . . . ?
C187 Si34 C184 C183 117.1(7) . . . . ?
C187 Si34 C184 C214 -63.6(8) . . . . ?
C187 Si34 C188 C192 -25.9(8) . . . . ?
C187 Si34 C188 C193 162.4(8) . . . . ?
C187 Si34 C210 C174 -37.9(7) . . . . ?
C187 Si34 C210 C176 139.9(6) . . . . ?
C187 C191 C200 C199 1(2) . . . . ?
C188 Si34 C184 C183 -121.0(6) . . . . ?
C188 Si34 C184 C214 58.4(8) . . . . ?
C188 Si34 C187 C191 71.9(9) . . . . ?
C188 Si34 C187 C212 -104.1(8) . . . . ?
C188 Si34 C210 C174 -154.9(6) . . . . ?
C188 Si34 C210 C176 22.9(7) . . . . ?
C188 C192 C215 C194 -0.7(18) . . . . ?
C188 C193 C217 C194 4(2) . . . . ?
C190 C183 C184 Si34 177.8(7) . . . . ?
C190 C183 C184 C214 -1.6(13) . . . . ?
C190 C213 C216 C214 -2.6(18) . . . . ?
C191 C187 C212 C195 -1.1(14) . . . . ?
C192 C188 C193 C217 0.2(17) . . . . ?
C193 C188 C192 C215 -1.9(14) . . . . ?
C195 C199 C200 C191 -5(2) . . . . ?
C199 C195 C212 C187 -2.7(18) . . . . ?
C210 Si34 C184 C183 -4.8(7) . . . . ?
C210 Si34 C184 C214 174.5(7) . . . . ?
C210 Si34 C187 C191 -43.8(9) . . . . ?
C210 Si34 C187 C212 140.2(7) . . . . ?
C210 Si34 C188 C192 91.6(7) . . . . ?
C210 Si34 C188 C193 -80.1(8) . . . . ?
C212 C187 C191 C200 1.7(17) . . . . ?
C212 C195 C199 C200 6(2) . . . . ?
C215 C194 C217 C193 -7(2) . . . . ?
C217 C194 C215 C192 5(2) . . . . ?
C223 C224 C225 C226 0 . . . . ?
C224 C223 C228 C227 0 . . . . ?
C224 C225 C226 C227 0 . . . . ?
C225 C226 C227 C228 0 . . . . ?
C226 C227 C228 C223 0 . . . . ?
C228 C223 C224 C225 0 . . . . ?
C229 C223 C224 C225 -180(2) . . . . ?
C229 C223 C228 C227 180(2) . . . . ?
C230 C232 C233 C234 8(4) . . . . ?
C232 C230 C235 C231 -4(3) . . . . ?
C232 C230 C235 C236 179.1(18) . . . . ?
C232 C233 C234 C231 -11(4) . . . . ?
C234 C231 C235 C230 0(3) . . . . ?
C234 C231 C235 C236 176(2) . . . . ?
C235 C230 C232 C233 0(3) . . . . ?
C235 C231 C234 C233 8(4) . . . . ?



# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_exptl_crystal_recrystallization_method 'Vapour deposition'
